############################################# # 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 4.0431202808 _cell_length_b 15.4625486558 _cell_length_c 18.6516165859 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.2148931879 0.9028392556 0.3463389755 S2 -0.0456008000 3 C8_0 C 1.1599575661 0.7972575638 0.3183667134 C3 0.4517458000 2 C11_0 C 1.0097170031 0.8850961868 0.4269878484 C3 0.0995224000 2 N0_0 N 1.2729515182 0.7595235267 0.2565200310 N -0.5066723000 2 C9_0 C 0.9808795098 0.7505240475 0.3700023675 C3 -0.4854364000 2 C1_0 C 0.9618639177 0.9560063381 0.4800180630 C4 -0.1639421000 3 C10_0 C 0.8994826175 0.8016090735 0.4312398827 C3 -0.1193350000 2 C2_0 C 1.4543704681 0.7909748693 0.2003210629 C3 0.4659746000 2 H0_0 H 1.2292581553 0.6936962177 0.2507248290 H 0.3325750000 0 C0_0 C 0.8855596550 0.6637751442 0.3600243120 C2 0.5043514000 1 H1_0 H 0.8330487203 1.0113503970 0.4558692309 H 0.0677642000 0 H2_0 H 1.1973616891 0.9795977102 0.5018107742 H 0.0677642000 0 H3_0 H 0.8138724779 0.9316674141 0.5249999917 H 0.0677642000 0 H8_0 H 0.7568466071 0.7768711214 0.4762403259 H 0.1201610000 0 C3_0 C 1.5607523508 0.7337170451 0.1443079619 C3 -0.3694294000 2 C7_0 C 1.5461646449 0.8788029607 0.1937539287 C3 -0.1393062000 2 N2_0 N 0.8028203724 0.5920784934 0.3502146113 N -0.4826460000 1 N1_0 N 1.4842913206 0.6431849234 0.1439439990 N 0.6580224000 2 C4_0 C 1.7460669406 0.7650191643 0.0859677106 C3 -0.0094750000 2 C6_0 C 1.7288806640 0.9081052970 0.1359879392 C3 -0.1201610000 2 H7_0 H 1.4689179603 0.9257608519 0.2337647190 H 0.1201610000 0 O0_0 O 1.3043671863 0.6116793505 0.1929785558 O1 -0.3770620000 2 O1_0 O 1.5959092183 0.5968857275 0.0946365305 O1 -0.3770620000 2 C5_0 C 1.8294602448 0.8513803555 0.0812541117 C3 -0.1201610000 2 H4_0 H 1.8223838600 0.7187648661 0.0452499626 H 0.1201610000 0 H6_0 H 1.7962319402 0.9762631752 0.1339834650 H 0.1201610000 0 H5_0 H 1.9730971334 0.8748705808 0.0358457597 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 4.0865926130 _cell_length_b 15.4202523526 _cell_length_c 18.6027736614 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7074545690 0.8995621326 0.6543350160 S2 -0.0456008000 3 C8_0 C 0.6526469092 0.7941082344 0.6834337922 C3 0.4517458000 2 C11_0 C 0.4999240151 0.8810242645 0.5741280616 C3 0.0995224000 2 N0_0 N 0.7674761346 0.7568468876 0.7454160938 N -0.5066723000 2 C9_0 C 0.4720254888 0.7468398399 0.6324995266 C3 -0.4854364000 2 C1_0 C 0.4512941413 0.9515946521 0.5204877518 C4 -0.1639421000 3 C10_0 C 0.3891367427 0.7973885414 0.5708625817 C3 -0.1193350000 2 C2_0 C 0.9502705126 0.7888715685 0.8010680538 C3 0.4659746000 2 H0_0 H 0.7250435200 0.6908703017 0.7516915592 H 0.3325750000 0 C0_0 C 0.3769112015 0.6600731159 0.6434114305 C2 0.5043514000 1 H1_0 H 0.6838546614 0.9755529726 0.4986213417 H 0.0677642000 0 H2_0 H 0.3220525815 1.0070697189 0.5442998449 H 0.0677642000 0 H3_0 H 0.3056450489 0.9265923161 0.4754765102 H 0.0677642000 0 H8_0 H 0.2452760797 0.7721522243 0.5263125053 H 0.1201610000 0 C3_0 C 1.0609658831 0.7318400151 0.8569930893 C3 -0.3694294000 2 C7_0 C 1.0390907984 0.8771225466 0.8071511925 C3 -0.1393062000 2 N2_0 N 0.2944585112 0.5883655594 0.6539236647 N -0.4826460000 1 N1_0 N 0.9871395582 0.6409303630 0.8578997901 N 0.6580224000 2 C4_0 C 1.2482786575 0.7637234887 0.9146874006 C3 -0.0094750000 2 C6_0 C 1.2234449070 0.9070103575 0.8643421608 C3 -0.1201610000 2 H7_0 H 0.9573079219 0.9240231527 0.7673969282 H 0.1201610000 0 O0_0 O 0.8046566893 0.6089920072 0.8096969320 O1 -0.3770620000 2 O1_0 O 1.1035077097 0.5947815834 0.9068586375 O1 -0.3770620000 2 C5_0 C 1.3290831774 0.8504849412 0.9189069252 C3 -0.1201610000 2 H4_0 H 1.3280610001 0.7176164130 0.9553329347 H 0.1201610000 0 H6_0 H 1.2875444685 0.9755211555 0.8660401723 H 0.1201610000 0 H5_0 H 1.4741569824 0.8744764903 0.9638269748 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 20.4277190213 _cell_length_b 3.8743851791 _cell_length_c 15.2020677224 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.1208738442 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8222657164 0.6908515949 -0.3976553686 S2 -0.0456008000 3 C8_0 C -0.8023854480 0.8065252683 -0.2970001762 C3 0.4517458000 2 C11_0 C -0.9046845169 0.8326418892 -0.3625205619 C3 0.0995224000 2 N0_0 N -0.7425369708 0.7574870352 -0.2721810619 N -0.5066723000 2 C9_0 C -0.8582902676 0.9555755622 -0.2386364358 C3 -0.4854364000 2 C1_0 C -0.9524580656 0.8060373679 -0.4233655665 C4 -0.1639421000 3 C10_0 C -0.9159159429 0.9661648867 -0.2771370044 C3 -0.1193350000 2 C2_0 C -0.6828325652 0.6174486826 -0.3171703277 C3 0.4659746000 2 H0_0 H -0.7410334568 0.8231343180 -0.2064782313 H 0.3325750000 0 C0_0 C -0.8556754115 1.0844498855 -0.1529391653 C2 0.5043514000 1 H1_0 H -0.9629967305 0.5364470853 -0.4378080477 H 0.0677642000 0 H2_0 H -0.9318681953 0.9323668407 -0.4883113893 H 0.0677642000 0 H3_0 H -1.0000615530 0.9315927476 -0.3916678571 H 0.0677642000 0 H8_0 H -0.9638320336 1.0747880505 -0.2425661300 H 0.1201610000 0 C3_0 C -0.6295946156 0.5639202515 -0.2709161406 C3 -0.3694294000 2 C7_0 C -0.6699883131 0.5199149962 -0.4089618531 C3 -0.1393062000 2 N2_0 N -0.8520924471 1.1949134042 -0.0823868380 N -0.4826460000 1 N1_0 N -0.6345259571 0.6651922240 -0.1789112047 N 0.6580224000 2 C4_0 C -0.5686689264 0.4125620536 -0.3155013256 C3 -0.0094750000 2 C6_0 C -0.6094875632 0.3725973975 -0.4515697880 C3 -0.1201610000 2 H7_0 H -0.7070764702 0.5673969461 -0.4489254820 H 0.1201610000 0 O0_0 O -0.6867192134 0.8205250198 -0.1365300086 O1 -0.3770620000 2 O1_0 O -0.5868250718 0.6020887926 -0.1424484341 O1 -0.3770620000 2 C5_0 C -0.5584104648 0.3155030237 -0.4048503560 C3 -0.1201610000 2 H4_0 H -0.5297696322 0.3757754752 -0.2779041281 H 0.1201610000 0 H6_0 H -0.6019942116 0.3028022927 -0.5225357512 H 0.1201610000 0 H5_0 H -0.5107590554 0.2001813351 -0.4380373484 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 12.9696701916 _cell_length_b 8.0761297181 _cell_length_c 22.7188645558 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6915976287 0.0554397894 0.5171829615 S2 -0.0456008000 3 C8_0 C -0.6212990610 -0.0782905649 0.5610969429 C3 0.4517458000 2 C11_0 C -0.6617637294 -0.0533218713 0.4531948798 C3 0.0995224000 2 N0_0 N -0.6157164600 -0.0753909808 0.6214837653 N -0.5066723000 2 C9_0 C -0.5777241244 -0.2038957066 0.5267222599 C3 -0.4854364000 2 C1_0 C -0.6986885023 0.0067895776 0.3948725875 C4 -0.1639421000 3 C10_0 C -0.6018008754 -0.1883613745 0.4655398414 C3 -0.1193350000 2 C2_0 C -0.6217941418 0.0547465779 0.6600509019 C3 0.4659746000 2 H0_0 H -0.6060273754 -0.1866717191 0.6433416798 H 0.3325750000 0 C0_0 C -0.5161272147 -0.3281105897 0.5524398627 C2 0.5043514000 1 H1_0 H -0.6691926839 0.1315896709 0.3852087331 H 0.0677642000 0 H2_0 H -0.7832219801 0.0128458877 0.3928546140 H 0.0677642000 0 H3_0 H -0.6717867435 -0.0784792646 0.3604993924 H 0.0677642000 0 H8_0 H -0.5750260521 -0.2756178295 0.4323797242 H 0.1201610000 0 C3_0 C -0.6238075311 0.0261989976 0.7223501088 C3 -0.3694294000 2 C7_0 C -0.6240501305 0.2209873062 0.6410049716 C3 -0.1393062000 2 N2_0 N -0.4652497828 -0.4273677172 0.5763487551 N -0.4826460000 1 N1_0 N -0.6223089523 -0.1374140204 0.7471837159 N 0.6580224000 2 C4_0 C -0.6273032584 0.1594952883 0.7620909276 C3 -0.0094750000 2 C6_0 C -0.6268744686 0.3502313917 0.6808919333 C3 -0.1201610000 2 H7_0 H -0.6195167511 0.2481861374 0.5941717903 H 0.1201610000 0 O0_0 O -0.6125914764 -0.2611427503 0.7132286611 O1 -0.3770620000 2 O1_0 O -0.6306832263 -0.1553559700 0.8012850241 O1 -0.3770620000 2 C5_0 C -0.6289873573 0.3207367659 0.7417768238 C3 -0.1201610000 2 H4_0 H -0.6270121760 0.1308216251 0.8088854087 H 0.1201610000 0 H6_0 H -0.6253925673 0.4769386508 0.6646906257 H 0.1201610000 0 H5_0 H -0.6307755954 0.4245694393 0.7723039259 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 79.7876923112 _cell_length_b 3.8695883452 _cell_length_c 15.2043959055 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.2760627545 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0446830913 -0.0530128315 -0.6002383760 S2 -0.0456008000 3 C8_0 C -0.0496872254 0.0631522992 -0.4947555600 C3 0.4517458000 2 C11_0 C -0.0240155983 0.0835375798 -0.5849043473 C3 0.0995224000 2 N0_0 N -0.0646812916 0.0156898955 -0.4554425174 N -0.5066723000 2 C9_0 C -0.0356919470 0.2095037897 -0.4498906954 C3 -0.4854364000 2 C1_0 C -0.0120326023 0.0532359804 -0.6572200330 C4 -0.1639421000 3 C10_0 C -0.0212397086 0.2161543371 -0.5022118515 C3 -0.1193350000 2 C2_0 C -0.0795614307 -0.1256236657 -0.4857835343 C3 0.4659746000 2 H0_0 H -0.0650791121 0.0806850734 -0.3893436072 H 0.3325750000 0 C0_0 C -0.0362526621 0.3377263870 -0.3634496451 C2 0.5043514000 1 H1_0 H -0.0099938455 -0.2170941108 -0.6760777369 H 0.0677642000 0 H2_0 H 0.0001083924 0.1650371640 -0.6359757426 H 0.0677642000 0 H3_0 H -0.0168156481 0.1894769262 -0.7164269403 H 0.0677642000 0 H8_0 H -0.0091859435 0.3169003937 -0.4783443082 H 0.1201610000 0 C3_0 C -0.0928386262 -0.1819129817 -0.4263998019 C3 -0.3694294000 2 C7_0 C -0.0827464464 -0.2221632132 -0.5744791966 C3 -0.1393062000 2 N2_0 N -0.0369931330 0.4481796157 -0.2919280968 N -0.4826460000 1 N1_0 N -0.0916057575 -0.0830462146 -0.3354621685 N 0.6580224000 2 C4_0 C -0.1080221877 -0.3345111536 -0.4560578635 C3 -0.0094750000 2 C6_0 C -0.0978189307 -0.3709927614 -0.6022434232 C3 -0.1201610000 2 H7_0 H -0.0735019205 -0.1725468721 -0.6235861535 H 0.1201610000 0 O0_0 O -0.1034566251 -0.1503574611 -0.2871236703 O1 -0.3770620000 2 O1_0 O -0.0786278209 0.0743741064 -0.3059072152 O1 -0.3770620000 2 C5_0 C -0.1105639699 -0.4304167265 -0.5429556320 C3 -0.1201610000 2 H4_0 H -0.1177260121 -0.3733029875 -0.4088695552 H 0.1201610000 0 H6_0 H -0.0996716297 -0.4399579811 -0.6714100125 H 0.1201610000 0 H5_0 H -0.1224384549 -0.5467744262 -0.5644699385 H 0.1201610000 0 H5_1 H -0.1278108659 0.0509652077 -0.6831589095 H 0.1201610000 0 C5_1 C -0.1397094794 -0.0647297752 -0.7045228898 C3 -0.1201610000 2 C4_1 C -0.1422696177 -0.1622060288 -0.7912995292 C3 -0.0094750000 2 C6_1 C -0.1524662374 -0.1218211631 -0.6451632714 C3 -0.1201610000 2 C3_1 C -0.1574852016 -0.3138952603 -0.8207828053 C3 -0.3694294000 2 H4_1 H -0.1325550887 -0.1254856558 -0.8385290073 H 0.1201610000 0 C7_1 C -0.1675762655 -0.2694585895 -0.6727729290 C3 -0.1393062000 2 H6_1 H -0.1505945996 -0.0517696829 -0.5760735548 H 0.1201610000 0 N1_1 N -0.1587147268 -0.4156158360 -0.9115326047 N 0.6580224000 2 C2_1 C -0.1707827235 -0.3673272882 -0.7613582179 C3 0.4659746000 2 H7_1 H -0.1768411984 -0.3168839019 -0.6236380541 H 0.1201610000 0 O0_1 O -0.1717549697 -0.5710546842 -0.9409808553 O1 -0.3770620000 2 O1_1 O -0.1467940627 -0.3528051846 -0.9597827756 O1 -0.3770620000 2 N0_1 N -0.1856955065 -0.5075796543 -0.7915556347 N -0.5066723000 2 C8_1 C -0.2006436317 -0.5566380191 -0.7519246339 C3 0.4517458000 2 H0_1 H -0.1853210650 -0.5733628934 -0.8576181083 H 0.3325750000 0 S0_1 S -0.2056037225 -0.4410862952 -0.6463434179 S2 -0.0456008000 3 C9_1 C -0.2146109004 -0.7056746827 -0.7964608921 C3 -0.4854364000 2 C11_1 C -0.2261939905 -0.5827781306 -0.6610957442 C3 0.0995224000 2 C0_1 C -0.2139561756 -0.8345496293 -0.8828068072 C2 0.5043514000 1 C10_1 C -0.2290036923 -0.7162548556 -0.7437056538 C3 -0.1193350000 2 C1_1 C -0.2381266263 -0.5560271054 -0.5884429767 C4 -0.1639421000 3 N2_1 N -0.2130533805 -0.9450550420 -0.9542384074 N -0.4826460000 1 H8_1 H -0.2409753280 -0.8248106804 -0.7664307862 H 0.1201610000 0 H1_1 H -0.2407554320 -0.2860782044 -0.5714123099 H 0.0677642000 0 H2_1 H -0.2500188770 -0.6816898037 -0.6083488422 H 0.0677642000 0 H3_1 H -0.2329849055 -0.6824536198 -0.5285902025 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 7.4124095920 _cell_length_b 7.8050959253 _cell_length_c 11.9968319468 _cell_angle_alpha 104.9615003389 _cell_angle_beta 104.0481925661 _cell_angle_gamma 63.4906580946 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3967075482 0.2543166538 0.8501560740 S2 -0.0456008000 3 C8_0 C 0.3104979119 0.4698240133 0.7994345300 C3 0.4517458000 2 C11_0 C 0.3010312147 0.3717519483 0.9809993044 C3 0.0995224000 2 N0_0 N 0.3184801940 0.4842112814 0.6890914807 N -0.5066723000 2 C9_0 C 0.2096065050 0.6268073277 0.8820093407 C3 -0.4854364000 2 C1_0 C 0.3316259925 0.2575177440 1.0714791026 C4 -0.1639421000 3 C10_0 C 0.2049653534 0.5684472219 0.9846617552 C3 -0.1193350000 2 C2_0 C 0.4451454777 0.3482222711 0.6119987247 C3 0.4659746000 2 H0_0 H 0.1970050168 0.5915359232 0.6496664863 H 0.3325750000 0 C0_0 C 0.1222648361 0.8203864662 0.8630797237 C2 0.5043514000 1 H1_0 H 0.4943516936 0.1804318509 1.1034690795 H 0.0677642000 0 H2_0 H 0.2669984483 0.1484982784 1.0373339961 H 0.0677642000 0 H3_0 H 0.2560651060 0.3555147623 1.1458052740 H 0.0677642000 0 H8_0 H 0.1323731808 0.6714941576 1.0578347277 H 0.1201610000 0 C3_0 C 0.3895471439 0.3441431012 0.4888814391 C3 -0.3694294000 2 C7_0 C 0.6358066758 0.2063863530 0.6507289132 C3 -0.1393062000 2 N2_0 N 0.0529190184 0.9808059546 0.8466230984 N -0.4826460000 1 N1_0 N 0.2017823840 0.4834110462 0.4392579846 N 0.6580224000 2 C4_0 C 0.5163332759 0.1981797344 0.4108584659 C3 -0.0094750000 2 C6_0 C 0.7591565550 0.0651481822 0.5726527694 C3 -0.1201610000 2 H7_0 H 0.6894639707 0.2096842105 0.7438067644 H 0.1201610000 0 O0_0 O 0.0971041856 0.6318441650 0.5056965928 O1 -0.3770620000 2 O1_0 O 0.1448415366 0.4557886034 0.3320586146 O1 -0.3770620000 2 C5_0 C 0.6993388633 0.0580706469 0.4516849866 C3 -0.1201610000 2 H4_0 H 0.4652556056 0.2001951234 0.3180668840 H 0.1201610000 0 H6_0 H 0.9058612708 -0.0401868228 0.6064950118 H 0.1201610000 0 H5_0 H 0.7974354146 -0.0551094408 0.3912891906 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_7 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5442426173 _cell_length_b 11.2730919699 _cell_length_c 14.1516711608 _cell_angle_alpha 80.7507931697 _cell_angle_beta 90.8528912055 _cell_angle_gamma 88.8800849531 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9702246199 0.3283804334 0.1591738624 S2 -0.0456008000 3 C8_0 C 0.9145177355 0.2730248613 0.2758015939 C3 0.4517458000 2 C11_0 C 0.9312513321 0.4772914364 0.1733036207 C3 0.0995224000 2 N0_0 N 0.9081224556 0.1549899320 0.3178247025 N -0.5066723000 2 C9_0 C 0.8677941210 0.3686585972 0.3236460862 C3 -0.4854364000 2 C1_0 C 0.9543891468 0.5780479829 0.0925218000 C4 -0.1639421000 3 C10_0 C 0.8784135743 0.4833180910 0.2643732171 C3 -0.1193350000 2 C2_0 C 0.9619498007 0.0503977086 0.2879833020 C3 0.4659746000 2 H0_0 H 0.8564207193 0.1380605792 0.3860385873 H 0.3325750000 0 C0_0 C 0.8143788367 0.3531000362 0.4195583205 C2 0.5043514000 1 H1_0 H 1.0899767578 0.5807032910 0.0647963313 H 0.0677642000 0 H2_0 H 0.9268796048 0.6640490407 0.1167286352 H 0.0677642000 0 H3_0 H 0.8609988362 0.5726110901 0.0330328305 H 0.0677642000 0 H8_0 H 0.8471637548 0.5673482473 0.2896230301 H 0.1201610000 0 C3_0 C 0.9403149270 -0.0629665921 0.3490283732 C3 -0.3694294000 2 C7_0 C 1.0392814381 0.0465723913 0.1981807127 C3 -0.1393062000 2 N2_0 N 0.7685520255 0.3416857387 0.4991899537 N -0.4826460000 1 N1_0 N 0.8566371957 -0.0737238230 0.4403116925 N 0.6580224000 2 C4_0 C 1.0004928305 -0.1707269379 0.3212375592 C3 -0.0094750000 2 C6_0 C 1.0946366940 -0.0609643106 0.1713703342 C3 -0.1201610000 2 H7_0 H 1.0588722564 0.1289026111 0.1481434843 H 0.1201610000 0 O0_0 O 0.8003826991 0.0202691544 0.4701234481 O1 -0.3770620000 2 O1_0 O 0.8391033533 -0.1752025382 0.4884897953 O1 -0.3770620000 2 C5_0 C 1.0774197062 -0.1703795779 0.2333087614 C3 -0.1201610000 2 H4_0 H 0.9869503372 -0.2531084196 0.3720258330 H 0.1201610000 0 H6_0 H 1.1548554770 -0.0588634140 0.1015826176 H 0.1201610000 0 H5_0 H 1.1267681766 -0.2538316918 0.2128505624 H 0.1201610000 0 C0_1 C 0.5337228295 0.3462549361 0.0619391870 C2 0.5043514000 1 N2_1 N 0.5826449078 0.3587394211 -0.0171861772 N -0.4826460000 1 C9_1 C 0.4793183759 0.3264375279 0.1579677382 C3 -0.4854364000 2 C8_1 C 0.4818276190 0.2108063493 0.2128133518 C3 0.4517458000 2 C10_1 C 0.4209665215 0.4173283184 0.2109244069 C3 -0.1193350000 2 S0_1 S 0.4116100638 0.2177026848 0.3272943557 S2 -0.0456008000 3 N0_1 N 0.5364188420 0.1103473453 0.1773164275 N -0.5066723000 2 C11_1 C 0.3801622135 0.3729972741 0.3037221695 C3 0.0995224000 2 H8_1 H 0.4097089856 0.5117053881 0.1789416767 H 0.1201610000 0 C2_1 C 0.5399461793 -0.0089676824 0.2162366712 C3 0.4659746000 2 H0_1 H 0.5821969698 0.1232158810 0.1077007989 H 0.3325750000 0 C1_1 C 0.3201210289 0.4378384058 0.3819333591 C4 -0.1639421000 3 C3_1 C 0.6045863820 -0.0971010214 0.1615519224 C3 -0.3694294000 2 C7_1 C 0.4813231087 -0.0523845298 0.3096086441 C3 -0.1393062000 2 H1_1 H 0.4281986822 0.4440707549 0.4339489970 H 0.0677642000 0 H2_1 H 0.2745019803 0.5293579676 0.3525531917 H 0.0677642000 0 H3_1 H 0.2108160083 0.3922160004 0.4221162288 H 0.0677642000 0 N1_1 N 0.6772391667 -0.0655117097 0.0682758601 N 0.6580224000 2 C4_1 C 0.6009911455 -0.2203664387 0.1987451528 C3 -0.0094750000 2 C6_1 C 0.4830115354 -0.1739238132 0.3456462596 C3 -0.1201610000 2 H7_1 H 0.4297105822 0.0093705566 0.3546079460 H 0.1201610000 0 O0_1 O 0.7397226942 -0.1454160077 0.0261960453 O1 -0.3770620000 2 O1_1 O 0.6780459797 0.0445267445 0.0300302360 O1 -0.3770620000 2 C5_1 C 0.5414726047 -0.2591051409 0.2900130539 C3 -0.1201610000 2 H4_1 H 0.6443072319 -0.2831343442 0.1525557926 H 0.1201610000 0 H6_1 H 0.4333527985 -0.2038800364 0.4171853161 H 0.1201610000 0 H5_1 H 0.5382398601 -0.3546745877 0.3183849364 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_8 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 26.9786725332 _cell_length_b 8.2070032622 _cell_length_c 21.3055216119 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.9976355416 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0691218378 0.2943800664 0.7574352924 S2 -0.0456008000 3 C8_0 C 0.0663309146 0.0899245863 0.7768725737 C3 0.4517458000 2 C11_0 C 0.1089036170 0.2590806611 0.6951297248 C3 0.0995224000 2 N0_0 N 0.0380934220 0.0179773154 0.8218521733 N -0.5066723000 2 C9_0 C 0.0963521673 -0.0013773499 0.7366317473 C3 -0.4854364000 2 C1_0 C 0.1268920659 0.3952136660 0.6553860559 C4 -0.1639421000 3 C10_0 C 0.1196298748 0.0967221900 0.6902533349 C3 -0.1193350000 2 C2_0 C 0.0098824820 0.0802089205 0.8689452070 C3 0.4659746000 2 H0_0 H 0.0376002220 -0.1084604634 0.8224064401 H 0.3325750000 0 C0_0 C 0.1025235035 -0.1705625432 0.7444422838 C2 0.5043514000 1 H1_0 H 0.0962878218 0.4691935679 0.6361071965 H 0.0677642000 0 H2_0 H 0.1481309019 0.3443524647 0.6165877080 H 0.0677642000 0 H3_0 H 0.1508956529 0.4787301615 0.6823517482 H 0.0677642000 0 H8_0 H 0.1433997730 0.0485472191 0.6539312171 H 0.1201610000 0 C3_0 C -0.0203884179 -0.0262669011 0.9054841503 C3 -0.3694294000 2 C7_0 C 0.0082452495 0.2477416981 0.8838516706 C3 -0.1393062000 2 N2_0 N 0.1073572932 -0.3105404776 0.7536431979 N -0.4826460000 1 N1_0 N -0.0219929829 -0.1988412378 0.8955287597 N 0.6580224000 2 C4_0 C -0.0502842758 0.0358569977 0.9532399354 C3 -0.0094750000 2 C6_0 C -0.0209838867 0.3061272988 0.9317016790 C3 -0.1201610000 2 H7_0 H 0.0306488485 0.3333947882 0.8576759404 H 0.1201610000 0 O0_0 O -0.0527346167 -0.2827166420 0.9245068551 O1 -0.3770620000 2 O1_0 O 0.0079110630 -0.2644312637 0.8578270982 O1 -0.3770620000 2 C5_0 C -0.0506923100 0.2003485346 0.9667124057 C3 -0.1201610000 2 H4_0 H -0.0726790962 -0.0480872908 0.9801759072 H 0.1201610000 0 H6_0 H -0.0212219865 0.4368388511 0.9410179345 H 0.1201610000 0 H5_0 H -0.0740138636 0.2450778056 1.0041759235 H 0.1201610000 0 H8_1 H 0.1689381883 0.2557566042 0.7990156753 H 0.1201610000 0 C10_1 C 0.2015094334 0.2364106320 0.8288646038 C3 -0.1193350000 2 C9_1 C 0.2011993476 0.1375963756 0.8839283183 C3 -0.4854364000 2 C11_1 C 0.2465251780 0.3054730279 0.8173634142 C3 0.0995224000 2 C0_1 C 0.1593520260 0.0544423560 0.9061644025 C2 0.5043514000 1 C8_1 C 0.2474182061 0.1322574133 0.9152077806 C3 0.4517458000 2 S0_1 S 0.2897656788 0.2488958302 0.8750061610 S2 -0.0456008000 3 C1_1 C 0.2605553521 0.4163347943 0.7652401628 C4 -0.1639421000 3 N2_1 N 0.1250208009 -0.0152104505 0.9257734903 N -0.4826460000 1 N0_1 N 0.2551565806 0.0461888260 0.9695350420 N -0.5066723000 2 H1_1 H 0.2288061867 0.4309639048 0.7329218484 H 0.0677642000 0 H2_1 H 0.2712598460 0.5376962117 0.7825228574 H 0.0677642000 0 H3_1 H 0.2914005113 0.3676382363 0.7379669594 H 0.0677642000 0 C2_1 C 0.2962212976 0.0229284048 1.0072460632 C3 0.4659746000 2 H0_1 H 0.2248629048 -0.0167192565 0.9867955193 H 0.3325750000 0 C3_1 C 0.2929231269 -0.0767136170 1.0624598918 C3 -0.3694294000 2 C7_1 C 0.3428704978 0.0931720712 0.9952957833 C3 -0.1393062000 2 N1_1 N 0.2479479166 -0.1557505781 1.0803268749 N 0.6580224000 2 C4_1 C 0.3344015499 -0.1013735472 1.1020299093 C3 -0.0094750000 2 C6_1 C 0.3832996777 0.0668245559 1.0349595317 C3 -0.1201610000 2 H7_1 H 0.3479317974 0.1697992629 0.9542938186 H 0.1201610000 0 O0_1 O 0.2092399313 -0.1408383934 1.0458428848 O1 -0.3770620000 2 O1_1 O 0.2472604847 -0.2382312051 1.1294444870 O1 -0.3770620000 2 C5_1 C 0.3794594893 -0.0309834490 1.0886917279 C3 -0.1201610000 2 H4_1 H 0.3301442017 -0.1769373841 1.1434368294 H 0.1201610000 0 H6_1 H 0.4183470261 0.1245485124 1.0234887323 H 0.1201610000 0 H5_1 H 0.4112839639 -0.0533445901 1.1196230390 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_9 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.0688027568 _cell_length_b 23.2814267333 _cell_length_c 12.6392062135 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.5765458879 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3929368214 0.9568432867 0.1395943505 S2 -0.0456008000 3 C8_0 C -0.3386085330 0.9166436613 0.2511278460 C3 0.4517458000 2 C11_0 C -0.2813156107 1.0207198858 0.1971679355 C3 0.0995224000 2 N0_0 N -0.3644394531 0.8582403040 0.2620223525 N -0.5066723000 2 C9_0 C -0.2367619478 0.9524890725 0.3300762018 C3 -0.4854364000 2 C1_0 C -0.2823641448 1.0755758320 0.1364329053 C4 -0.1639421000 3 C10_0 C -0.2055052311 1.0113558293 0.2980118490 C3 -0.1193350000 2 C2_0 C -0.4701491480 0.8167034058 0.1973465950 C3 0.4659746000 2 H0_0 H -0.2622497533 0.8400023666 0.3252794424 H 0.3325750000 0 C0_0 C -0.1651697188 0.9303938409 0.4285053015 C2 0.5043514000 1 H1_0 H -0.1226070435 1.0730535534 0.0593015281 H 0.0677642000 0 H2_0 H -0.1888444074 1.1104953445 0.1823935855 H 0.0677642000 0 H3_0 H -0.5323527754 1.0876125413 0.1203714040 H 0.0677642000 0 H8_0 H -0.1282271738 1.0450938102 0.3492455728 H 0.1201610000 0 C3_0 C -0.4181815907 0.7571404088 0.2189051987 C3 -0.3694294000 2 C7_0 C -0.6330102606 0.8293544650 0.1081726546 C3 -0.1393062000 2 N2_0 N -0.1043399490 0.9100730307 0.5085453317 N -0.4826460000 1 N1_0 N -0.2471728515 0.7387198930 0.3048932510 N 0.6580224000 2 C4_0 C -0.5234390079 0.7140249841 0.1529774111 C3 -0.0094750000 2 C6_0 C -0.7372196256 0.7862818158 0.0446262589 C3 -0.1201610000 2 H7_0 H -0.6872471868 0.8738049501 0.0904774165 H 0.1201610000 0 O0_0 O -0.1996845952 0.6864864715 0.3183384710 O1 -0.3770620000 2 O1_0 O -0.1424329657 0.7759248039 0.3659968711 O1 -0.3770620000 2 C5_0 C -0.6827493885 0.7281584120 0.0665162291 C3 -0.1201610000 2 H4_0 H -0.4714476263 0.6695507767 0.1710764602 H 0.1201610000 0 H6_0 H -0.8677279761 0.7976524994 -0.0225081690 H 0.1201610000 0 H5_0 H -0.7678292273 0.6945248964 0.0168318221 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 20.4912087673 _cell_length_b 3.9280166304 _cell_length_c 29.8541049252 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.8118246679 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1764792963 0.8621892739 0.7991675797 S2 -0.0456008000 3 C8_0 C -0.1964015730 0.7483862299 0.8501881571 C3 0.4517458000 2 C11_0 C -0.0954018084 0.7005690796 0.8167903832 C3 0.0995224000 2 N0_0 N -0.2555213537 0.8067138380 0.8627247533 N -0.5066723000 2 C9_0 C -0.1417897344 0.5822076589 0.8794516828 C3 -0.4854364000 2 C1_0 C -0.0475493415 0.7254919721 0.7863764347 C4 -0.1639421000 3 C10_0 C -0.0848706557 0.5594700939 0.8598316060 C3 -0.1193350000 2 C2_0 C -0.3141340461 0.9624833330 0.8404786597 C3 0.4659746000 2 H0_0 H -0.2581883897 0.7221128856 0.8951918873 H 0.3325750000 0 C0_0 C -0.1451688681 0.4443675486 0.9223410139 C2 0.5043514000 1 H1_0 H -0.0691130740 0.6153454585 0.7522868663 H 0.0677642000 0 H2_0 H -0.0010707261 0.5879613306 0.8020774817 H 0.0677642000 0 H3_0 H -0.0345907750 0.9912097177 0.7809577485 H 0.0677642000 0 H8_0 H -0.0380957891 0.4360586025 0.8770857451 H 0.1201610000 0 C3_0 C -0.3689280369 0.9862960061 0.8626397883 C3 -0.3694294000 2 C7_0 C -0.3244833767 1.1057143556 0.7959054367 C3 -0.1393062000 2 N2_0 N -0.1493728668 0.3245364353 0.9574998017 N -0.4826460000 1 N1_0 N -0.3659283801 0.8487338031 0.9076089371 N 0.6580224000 2 C4_0 C -0.4296917241 1.1419260928 0.8402245428 C3 -0.0094750000 2 C6_0 C -0.3844872210 1.2621231485 0.7746956447 C3 -0.1201610000 2 H7_0 H -0.2849788524 1.0950513532 0.7772679639 H 0.1201610000 0 O0_0 O -0.3131525481 0.6969541296 0.9292497509 O1 -0.3770620000 2 O1_0 O -0.4156975781 0.8781926365 0.9245885763 O1 -0.3770620000 2 C5_0 C -0.4378407330 1.2794201836 0.7966868524 C3 -0.1201610000 2 H4_0 H -0.4701344202 1.1507477197 0.8580202178 H 0.1201610000 0 H6_0 H -0.3896571856 1.3734272800 0.7405898846 H 0.1201610000 0 H5_0 H -0.4851553077 1.4007272364 0.7800157183 H 0.1201610000 0 N2_1 N -0.1498652998 1.2117157951 0.7050333244 N -0.4826460000 1 C0_1 C -0.1463420544 1.3446118948 0.6705295053 C2 0.5043514000 1 C9_1 C -0.1434578374 1.4976579241 0.6284302176 C3 -0.4854364000 2 C8_1 C -0.1992702996 1.6555757386 0.5993425896 C3 0.4517458000 2 C10_1 C -0.0856877321 1.5020392638 0.6095844993 C3 -0.1193350000 2 S0_1 S -0.1794816388 1.7927050972 0.5492005761 S2 -0.0456008000 3 N0_1 N -0.2587250061 1.6994948394 0.6120119487 N -0.5066723000 2 C11_1 C -0.0968944023 1.6522010637 0.5670846105 C3 0.0995224000 2 H8_1 H -0.0375980012 1.3923264048 0.6269223012 H 0.1201610000 0 C2_1 C -0.3180030903 1.8503272367 0.5900516505 C3 0.4659746000 2 H0_1 H -0.2596593937 1.6258405249 0.6452517602 H 0.3325750000 0 C1_1 C -0.0487261186 1.6950857313 0.5371841976 C4 -0.1639421000 3 C3_1 C -0.3700913927 1.8994164112 0.6141512430 C3 -0.3694294000 2 C7_1 C -0.3315705500 1.9622625345 0.5437645665 C3 -0.1393062000 2 H1_1 H -0.0679523476 1.5731378373 0.5035148234 H 0.0677642000 0 H2_1 H -0.0004644274 1.5772763001 0.5539247474 H 0.0677642000 0 H3_1 H -0.0398696136 1.9644031640 0.5306990929 H 0.0677642000 0 N1_1 N -0.3647566765 1.7786696772 0.6602356596 N 0.6580224000 2 C4_1 C -0.4303989647 2.0633430695 0.5926030310 C3 -0.0094750000 2 C6_1 C -0.3914995098 2.1214004784 0.5231639076 C3 -0.1201610000 2 H7_1 H -0.2956035933 1.9164494716 0.5229031304 H 0.1201610000 0 O0_1 O -0.3123444081 1.6203012653 0.6811023936 O1 -0.3770620000 2 O1_1 O -0.4123616985 1.8268842152 0.6788869067 O1 -0.3770620000 2 C5_1 C -0.4411805640 2.1763518463 0.5476637805 C3 -0.1201610000 2 H4_1 H -0.4683930673 2.0980865454 0.6121283612 H 0.1201610000 0 H6_1 H -0.3997889745 2.2015933742 0.4873001744 H 0.1201610000 0 H5_1 H -0.4882541339 2.3022186651 0.5316811063 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1242130847 _cell_length_b 23.3111282307 _cell_length_c 12.4365524033 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.1702450307 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6122571730 0.9568586043 0.3617320675 S2 -0.0456008000 3 C8_0 C -0.6784552946 0.9160802219 0.2509194972 C3 0.4517458000 2 C11_0 C -0.7112021317 1.0207812781 0.3019566124 C3 0.0995224000 2 N0_0 N -0.6642202793 0.8575763422 0.2417398260 N -0.5066723000 2 C9_0 C -0.7752413548 0.9517753457 0.1706479841 C3 -0.4854364000 2 C1_0 C -0.6945498982 1.0760991677 0.3609005176 C4 -0.1639421000 3 C10_0 C -0.7923951146 1.0109939537 0.2010278111 C3 -0.1193350000 2 C2_0 C -0.5599144053 0.8160476610 0.3065801831 C3 0.4659746000 2 H0_0 H -0.7702579438 0.8394013566 0.1792759727 H 0.3325750000 0 C0_0 C -0.8536103290 0.9293201326 0.0725006794 C2 0.5043514000 1 H1_0 H -0.7794487712 1.1111477978 0.3135512404 H 0.0677642000 0 H2_0 H -0.4434909730 1.0863564056 0.3740299665 H 0.0677642000 0 H3_0 H -0.8517888381 1.0755252066 0.4408940026 H 0.0677642000 0 H8_0 H -0.8631643051 1.0447256063 0.1485566387 H 0.1201610000 0 C3_0 C -0.6143595455 0.7566056929 0.2855686019 C3 -0.3694294000 2 C7_0 C -0.3958855491 0.8285498748 0.3952690392 C3 -0.1393062000 2 N2_0 N -0.9201529590 0.9087390075 -0.0072714651 N -0.4826460000 1 N1_0 N -0.7858637485 0.7382929664 0.2000179519 N 0.6580224000 2 C4_0 C -0.5097907654 0.7134734883 0.3514486008 C3 -0.0094750000 2 C6_0 C -0.2923295743 0.7854569695 0.4587600801 C3 -0.1201610000 2 H7_0 H -0.3408536533 0.8728855420 0.4127154117 H 0.1201610000 0 O0_0 O -0.8940847106 0.7755434702 0.1399698802 O1 -0.3770620000 2 O1_0 O -0.8301602309 0.6861259773 0.1859538050 O1 -0.3770620000 2 C5_0 C -0.3490374136 0.7274634400 0.4373864325 C3 -0.1201610000 2 H4_0 H -0.5640605683 0.6691131414 0.3339702198 H 0.1201610000 0 H6_0 H -0.1611927800 0.7967207046 0.5255222216 H 0.1201610000 0 H5_0 H -0.2644174604 0.6938080461 0.4869850188 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_12 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7507356486 _cell_length_b 12.1041641699 _cell_length_c 13.9176609746 _cell_angle_alpha 105.3365770128 _cell_angle_beta 93.9045218426 _cell_angle_gamma 108.1355822900 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2649744115 0.6271922740 0.9343136102 S2 -0.0456008000 3 C8_0 C 0.0687020965 0.6490939427 0.8891227416 C3 0.4517458000 2 C11_0 C 0.1587174583 0.4700939706 0.9003405402 C3 0.0995224000 2 N0_0 N 0.0565617233 0.7582044281 0.8835198692 N -0.5066723000 2 C9_0 C -0.0734891463 0.5367842816 0.8483664204 C3 -0.4854364000 2 C1_0 C 0.2617554362 0.3907814970 0.9204325301 C4 -0.1639421000 3 C10_0 C -0.0199971626 0.4358794209 0.8552058044 C3 -0.1193350000 2 C2_0 C 0.1532786274 0.8741286206 0.9445782128 C3 0.4659746000 2 H0_0 H -0.0239706639 0.7573909981 0.8210912112 H 0.3325750000 0 C0_0 C -0.2509024774 0.5277876587 0.8080376992 C2 0.5043514000 1 H1_0 H 0.1689019541 0.2955771242 0.8949017687 H 0.0677642000 0 H2_0 H 0.3147580604 0.4141907370 1.0011712594 H 0.0677642000 0 H3_0 H 0.3795864974 0.3976535909 0.8796656484 H 0.0677642000 0 H8_0 H -0.1137386479 0.3419564144 0.8285292442 H 0.1201610000 0 C3_0 C 0.1563194859 0.9785172948 0.9138482502 C3 -0.3694294000 2 C7_0 C 0.2514337592 0.8959700447 1.0408408294 C3 -0.1393062000 2 N2_0 N -0.3988121932 0.5217613947 0.7764030180 N -0.4826460000 1 N1_0 N 0.0598425464 0.9684301562 0.8185846201 N 0.6580224000 2 C4_0 C 0.2552930295 1.0968228445 0.9775243383 C3 -0.0094750000 2 C6_0 C 0.3453475557 1.0131121362 1.1029959266 C3 -0.1201610000 2 H7_0 H 0.2517499174 0.8198658522 1.0683849998 H 0.1201610000 0 O0_0 O -0.0521778018 0.8653284275 0.7655420987 O1 -0.3770620000 2 O1_0 O 0.0868606489 1.0606848513 0.7898263465 O1 -0.3770620000 2 C5_0 C 0.3478613724 1.1148468036 1.0717399688 C3 -0.1201610000 2 H4_0 H 0.2555387102 1.1728793442 0.9500558995 H 0.1201610000 0 H6_0 H 0.4173552199 1.0254765779 1.1771540847 H 0.1201610000 0 H5_0 H 0.4209634597 1.2068826500 1.1213107634 H 0.1201610000 0 N2_1 N 0.4255702958 0.8125993351 1.2196721245 N -0.4826460000 1 C0_1 C 0.4763633017 0.8179101587 1.3025609504 C2 0.5043514000 1 C9_1 C 0.5388885771 0.8248301002 1.4020404202 C3 -0.4854364000 2 C8_1 C 0.6669796701 0.9308856649 1.4704866618 C3 0.4517458000 2 C10_1 C 0.4858088097 0.7253500130 1.4435199319 C3 -0.1193350000 2 S0_1 S 0.7164067515 0.9047313503 1.5836071374 S2 -0.0456008000 3 N0_1 N 0.7382911259 1.0378138070 1.4476449348 N -0.5066723000 2 C11_1 C 0.5704946974 0.7535855344 1.5406300129 C3 0.0995224000 2 H8_1 H 0.3920497108 0.6350190650 1.4003531074 H 0.1201610000 0 C2_1 C 0.8700143558 1.1466986751 1.5015729485 C3 0.4659746000 2 H0_1 H 0.6853714661 1.0411786348 1.3784631650 H 0.3325750000 0 C1_1 C 0.5575804360 0.6729179893 1.6062988825 C4 -0.1639421000 3 C3_1 C 0.9130408389 1.2487103625 1.4624121482 C3 -0.3694294000 2 C7_1 C 0.9711310861 1.1650148600 1.5962643006 C3 -0.1393062000 2 H1_1 H 0.4575096223 0.5821336068 1.5668293793 H 0.0677642000 0 H2_1 H 0.5133318452 0.7077713490 1.6780369542 H 0.0677642000 0 H3_1 H 0.6905941561 0.6625176565 1.6250391840 H 0.0677642000 0 N1_1 N 0.8240855402 1.2429927074 1.3668163069 N 0.6580224000 2 C4_1 C 1.0468625822 1.3612087440 1.5177996123 C3 -0.0094750000 2 C6_1 C 1.1034437355 1.2761255495 1.6485353434 C3 -0.1201610000 2 H7_1 H 0.9501210691 1.0909474555 1.6294351736 H 0.1201610000 0 O0_1 O 0.8664438991 1.3356938925 1.3379063487 O1 -0.3770620000 2 O1_1 O 0.7033112181 1.1436966779 1.3128270476 O1 -0.3770620000 2 C5_1 C 1.1413611692 1.3762194912 1.6106184281 C3 -0.1201610000 2 H4_1 H 1.0737084553 1.4352411050 1.4843401919 H 0.1201610000 0 H6_1 H 1.1804878503 1.2844939688 1.7199580719 H 0.1201610000 0 H5_1 H 1.2445438317 1.4633022344 1.6534631525 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.3433761243 _cell_length_b 3.8657223231 _cell_length_c 15.2122594938 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.4848832345 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5892540289 1.4472487543 0.9439366599 S2 -0.0456008000 3 C8_0 C 0.5992531940 1.5629726777 1.0543578561 C3 0.4517458000 2 C11_0 C 0.5479596281 1.5838604663 0.9388402858 C3 0.0995224000 2 N0_0 N 0.6292121768 1.5153526571 1.1084823899 N -0.5066723000 2 C9_0 C 0.5712898103 1.7092797840 1.0853839642 C3 -0.4854364000 2 C1_0 C 0.5240206620 1.5538548439 0.8546833688 C4 -0.1639421000 3 C10_0 C 0.5424139131 1.7162135098 1.0187843770 C3 -0.1193350000 2 C2_0 C 0.6589401347 1.3738601404 1.0928752135 C3 0.4659746000 2 H0_0 H 0.6300136783 1.5804635992 1.1749379782 H 0.3325750000 0 C0_0 C 0.5724141363 1.8373435772 1.1723655716 C2 0.5043514000 1 H1_0 H 0.5199482001 1.2833487412 0.8337367253 H 0.0677642000 0 H2_0 H 0.5335793638 1.6904860156 0.8002839585 H 0.0677642000 0 H3_0 H 0.4997618636 1.6656746339 0.8639214997 H 0.0677642000 0 H8_0 H 0.5183308310 1.8169377212 1.0307440549 H 0.1201610000 0 C3_0 C 0.6854841279 1.3178111513 1.1653510285 C3 -0.3694294000 2 C7_0 C 0.6652848160 1.2768875950 1.0073853097 C3 -0.1393062000 2 N2_0 N 0.5739000968 1.9477055260 1.2446048415 N -0.4826460000 1 N1_0 N 0.6830415085 1.4171237457 1.2550113646 N 0.6580224000 2 C4_0 C 0.7158168504 1.1650264965 1.1507243454 C3 -0.0094750000 2 C6_0 C 0.6953963167 1.1278508844 0.9945415495 C3 -0.1201610000 2 H7_0 H 0.6467959101 1.3262332478 0.9491683207 H 0.1201610000 0 O0_0 O 0.6571052593 1.5745325445 1.2717143767 O1 -0.3770620000 2 O1_0 O 0.7067415356 1.3501764010 1.3150325594 O1 -0.3770620000 2 C5_0 C 0.7208771693 1.0686613762 1.0664002424 C3 -0.1201610000 2 H4_0 H 0.7352138093 1.1264259764 1.2074874224 H 0.1201610000 0 H6_0 H 0.6990807619 1.0584990750 0.9272503436 H 0.1201610000 0 H5_0 H 0.7445971246 0.9520601795 1.0566552141 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_14 _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 8.5189587288 _cell_length_b 13.8964420119 _cell_length_c 20.0157172060 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.9712913914 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5376924050 -0.0777836194 -0.3339879342 S2 -0.0456008000 3 C8_0 C -0.6460786593 -0.1798068075 -0.3565873949 C3 0.4517458000 2 C11_0 C -0.6059171356 -0.0732611607 -0.2549918956 C3 0.0995224000 2 N0_0 N -0.6507122590 -0.2307167989 -0.4154430384 N -0.5066723000 2 C9_0 C -0.7342156526 -0.2077747933 -0.3043780406 C3 -0.4854364000 2 C1_0 C -0.5485694790 0.0017023128 -0.2050857917 C4 -0.1639421000 3 C10_0 C -0.7101271715 -0.1462751453 -0.2473356074 C3 -0.1193350000 2 C2_0 C -0.5793695051 -0.2174533119 -0.4728296818 C3 0.4659746000 2 H0_0 H -0.7194659399 -0.2924940221 -0.4184248193 H 0.3325750000 0 C0_0 C -0.8309458479 -0.2898858623 -0.3093715211 C2 0.5043514000 1 H1_0 H -0.6374946609 0.0137893607 -0.1701511647 H 0.0677642000 0 H2_0 H -0.5265110895 0.0701939323 -0.2295118225 H 0.0677642000 0 H3_0 H -0.4384407513 -0.0207147344 -0.1755515533 H 0.0677642000 0 H8_0 H -0.7700756489 -0.1560045439 -0.2024332449 H 0.1201610000 0 C3_0 C -0.6108191276 -0.2830901237 -0.5280346530 C3 -0.3694294000 2 C7_0 C -0.4744408516 -0.1407895927 -0.4818472057 C3 -0.1393062000 2 N2_0 N -0.9083180499 -0.3596536356 -0.3154077201 N -0.4826460000 1 N1_0 N -0.7159134272 -0.3633985421 -0.5261984177 N 0.6580224000 2 C4_0 C -0.5380224313 -0.2711751661 -0.5873421346 C3 -0.0094750000 2 C6_0 C -0.4045195105 -0.1301838896 -0.5408010446 C3 -0.1201610000 2 H7_0 H -0.4477042731 -0.0879241102 -0.4422443094 H 0.1201610000 0 O0_0 O -0.7506518469 -0.4111696178 -0.5785305754 O1 -0.3770620000 2 O1_0 O -0.7709246850 -0.3850431643 -0.4717347763 O1 -0.3770620000 2 C5_0 C -0.4352673180 -0.1958199123 -0.5939738171 C3 -0.1201610000 2 H4_0 H -0.5644200176 -0.3234182307 -0.6273559148 H 0.1201610000 0 H6_0 H -0.3263912535 -0.0689651386 -0.5455926188 H 0.1201610000 0 H5_0 H -0.3789532589 -0.1876279271 -0.6400268378 H 0.1201610000 0 C0_1 C -0.1977481086 -0.1934525522 -0.2560891925 C2 0.5043514000 1 N2_1 N -0.1111719397 -0.1278853316 -0.2558498152 N -0.4826460000 1 C9_1 C -0.3010328062 -0.2724895330 -0.2560153920 C3 -0.4854364000 2 C8_1 C -0.3320791397 -0.3345922372 -0.3112214126 C3 0.4517458000 2 C10_1 C -0.3861230237 -0.2981346994 -0.2008124762 C3 -0.1193350000 2 S0_1 S -0.4626064884 -0.4234383854 -0.2927875631 S2 -0.0456008000 3 N0_1 N -0.2657166822 -0.3224132491 -0.3702143867 N -0.5066723000 2 C11_1 C -0.4790469666 -0.3779193913 -0.2128530674 C3 0.0995224000 2 H8_1 H -0.3801867686 -0.2570854826 -0.1543148028 H 0.1201610000 0 C2_1 C -0.2720335533 -0.3769508839 -0.4273003898 C3 0.4659746000 2 H0_1 H -0.1889558065 -0.2649503433 -0.3723386243 H 0.3325750000 0 C1_1 C -0.5880356194 -0.4232153924 -0.1684410891 C4 -0.1639421000 3 C3_1 C -0.1828084530 -0.3498728283 -0.4814372496 C3 -0.3694294000 2 C7_1 C -0.3644183903 -0.4614621894 -0.4367894790 C3 -0.1393062000 2 H1_1 H -0.7090943220 -0.4267686134 -0.1933447711 H 0.0677642000 0 H2_1 H -0.5879174225 -0.3806678015 -0.1222538590 H 0.0677642000 0 H3_1 H -0.5541872118 -0.4974254398 -0.1548177760 H 0.0677642000 0 N1_1 N -0.0898685335 -0.2639489421 -0.4804073374 N 0.6580224000 2 C4_1 C -0.1848785055 -0.4072365237 -0.5394060329 C3 -0.0094750000 2 C6_1 C -0.3663387447 -0.5161413464 -0.4945821122 C3 -0.1201610000 2 H7_1 H -0.4355915757 -0.4856242335 -0.3980171829 H 0.1201610000 0 O0_1 O -0.0213201558 -0.2424951546 -0.5307231221 O1 -0.3770620000 2 O1_1 O -0.0796995499 -0.2102628738 -0.4290236514 O1 -0.3770620000 2 C5_1 C -0.2752267730 -0.4897105935 -0.5462275341 C3 -0.1201610000 2 H4_1 H -0.1117790605 -0.3843947235 -0.5779047981 H 0.1201610000 0 H6_1 H -0.4375688453 -0.5814552893 -0.4989477752 H 0.1201610000 0 H5_1 H -0.2750994346 -0.5346268141 -0.5907968703 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.0448972373 _cell_length_b 3.8906853866 _cell_length_c 15.1306793768 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.9872598800 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6605018449 0.1864647938 -0.9745332032 S2 -0.0456008000 3 C8_0 C -0.6506479523 0.3061873823 -0.8690941289 C3 0.4517458000 2 C11_0 C -0.7015631251 0.3276639695 -0.9587868831 C3 0.0995224000 2 N0_0 N -0.6208693721 0.2592730234 -0.8300407622 N -0.5066723000 2 C9_0 C -0.6785041312 0.4563897930 -0.8239003943 C3 -0.4854364000 2 C1_0 C -0.7253526404 0.2971937838 -1.0308813872 C4 -0.1639421000 3 C10_0 C -0.7071881369 0.4642350136 -0.8760029594 C3 -0.1193350000 2 C2_0 C -0.5911371665 0.1181052989 -0.8607826509 C3 0.4659746000 2 H0_0 H -0.6201578882 0.3279300771 -0.7638885570 H 0.3325750000 0 C0_0 C -0.6771958331 0.5889689986 -0.7376228653 C2 0.5043514000 1 H1_0 H -0.7490952817 0.4221558239 -1.0103798802 H 0.0677642000 0 H2_0 H -0.7305070932 0.0277912092 -1.0470772560 H 0.0677642000 0 H3_0 H -0.7151557555 0.4209522073 -1.0917061685 H 0.0677642000 0 H8_0 H -0.7310644692 0.5731145188 -0.8527345965 H 0.1201610000 0 C3_0 C -0.5646653335 0.0681866829 -0.8016708077 C3 -0.3694294000 2 C7_0 C -0.5846950354 0.0160131815 -0.9496422656 C3 -0.1393062000 2 N2_0 N -0.6753737533 0.7026231339 -0.6662945188 N -0.4826460000 1 N1_0 N -0.5671607818 0.1743338028 -0.7107891598 N 0.6580224000 2 C4_0 C -0.5343140547 -0.0841032257 -0.8316577871 C3 -0.0094750000 2 C6_0 C -0.5545616355 -0.1322696942 -0.9777518667 C3 -0.1201610000 2 H7_0 H -0.6031243642 0.0606302507 -0.9986488599 H 0.1201610000 0 O0_0 O -0.5434058967 0.1150459074 -0.6628205519 O1 -0.3770620000 2 O1_0 O -0.5931860037 0.3301050128 -0.6809259387 O1 -0.3770620000 2 C5_0 C -0.5291638118 -0.1857289674 -0.9186635278 C3 -0.1201610000 2 H4_0 H -0.5149702734 -0.1178968301 -0.7846580370 H 0.1201610000 0 H6_0 H -0.5507835354 -0.2055245513 -1.0470450853 H 0.1201610000 0 H5_0 H -0.5054251522 -0.3016111812 -0.9404538725 H 0.1201610000 0 H8_1 H -0.7672804406 0.0732899138 -0.8831251649 H 0.1201610000 0 C10_1 C -0.7910889330 -0.0379275540 -0.8601631656 C3 -0.1193350000 2 C9_1 C -0.8196338109 -0.0495286028 -0.9127117069 C3 -0.4854364000 2 C11_1 C -0.7967481634 -0.1741778332 -0.7773592083 C3 0.0995224000 2 C0_1 C -0.8209433594 0.0832023670 -0.9989660160 C2 0.5043514000 1 C8_1 C -0.8474204315 -0.2025873724 -0.8678744009 C3 0.4517458000 2 S0_1 S -0.8376986542 -0.3195430084 -0.7621336251 S2 -0.0456008000 3 C1_1 C -0.7730373005 -0.2012302813 -0.7050008254 C4 -0.1639421000 3 N2_1 N -0.8228172225 0.1973744068 -1.0702217474 N -0.4826460000 1 N0_1 N -0.8770325822 -0.2526361675 -0.9074764576 N -0.5066723000 2 H1_1 H -0.7833575779 -0.0762895630 -0.6444753144 H 0.0677642000 0 H2_1 H -0.7677545960 -0.4698185708 -0.6882733769 H 0.0677642000 0 H3_1 H -0.7493454018 -0.0754250458 -0.7255860638 H 0.0677642000 0 C2_1 C -0.9066687677 -0.3983875069 -0.8777681223 C3 0.4659746000 2 H0_1 H -0.8777259480 -0.1802987237 -0.9734114086 H 0.3325750000 0 C3_1 C -0.9331357165 -0.4416571730 -0.9372601632 C3 -0.3694294000 2 C7_1 C -0.9130621859 -0.5109448896 -0.7897048833 C3 -0.1393062000 2 N1_1 N -0.9309072157 -0.3191478696 -1.0268872067 N 0.6580224000 2 C4_1 C -0.9633074527 -0.6004937659 -0.9086409983 C3 -0.0094750000 2 C6_1 C -0.9430837003 -0.6646071780 -0.7628076657 C3 -0.1201610000 2 H7_1 H -0.8946037663 -0.4718529659 -0.7404753865 H 0.1201610000 0 O0_1 O -0.9045594377 -0.1674274294 -1.0561213364 O1 -0.3770620000 2 O1_1 O -0.9551783214 -0.3596429143 -1.0742808449 O1 -0.3770620000 2 C5_1 C -0.9683780261 -0.7132763928 -0.8224887651 C3 -0.1201610000 2 H4_1 H -0.9826417928 -0.6308431516 -0.9557629453 H 0.1201610000 0 H6_1 H -0.9468479416 -0.7473383219 -0.6941865874 H 0.1201610000 0 H5_1 H -0.9918789662 -0.8366328230 -0.8016230354 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_16 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 44.5890692407 _cell_length_b 3.8999344407 _cell_length_c 40.9009287272 _cell_angle_alpha 90.0000000000 _cell_angle_beta 41.1055541189 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3017473789 0.4213156492 0.1408370998 S2 -0.0456008000 3 C8_0 C -0.3526154687 0.3173481730 0.2015223156 C3 0.4517458000 2 C11_0 C -0.3200569611 0.2665549569 0.1181918585 C3 0.0995224000 2 N0_0 N -0.3645828142 0.3736640682 0.2432896136 N -0.5066723000 2 C9_0 C -0.3823715047 0.1598340395 0.2036292187 C3 -0.4854364000 2 C1_0 C -0.2899663862 0.2798908407 0.0641301467 C4 -0.1639421000 3 C10_0 C -0.3632638723 0.1364231305 0.1559372405 C3 -0.1193350000 2 C2_0 C -0.3419863883 0.5243080344 0.2502835897 C3 0.4659746000 2 H0_0 H -0.3966764802 0.2893456683 0.2767730660 H 0.3325750000 0 C0_0 C -0.4252894770 0.0294583440 0.2479276648 C2 0.5043514000 1 H1_0 H -0.3076050794 0.1627886997 0.0577389745 H 0.0677642000 0 H2_0 H -0.2579102923 0.1415959670 0.0421098032 H 0.0677642000 0 H3_0 H -0.2808112563 0.5440839607 0.0500300543 H 0.0677642000 0 H8_0 H -0.3814072209 0.0248648726 0.1502572822 H 0.1201610000 0 C3_0 C -0.3632039799 0.5416098788 0.2993152383 C3 -0.3694294000 2 C7_0 C -0.2979242857 0.6684412979 0.2112776115 C3 -0.1393062000 2 N2_0 N -0.4604834148 -0.0853388915 0.2849009248 N -0.4826460000 1 N1_0 N -0.4075721852 0.4022053808 0.3423364696 N 0.6580224000 2 C4_0 C -0.3403753847 0.6921437107 0.3071331755 C3 -0.0094750000 2 C6_0 C -0.2763050481 0.8197634347 0.2199404354 C3 -0.1201610000 2 H7_0 H -0.2800850623 0.6634603418 0.1733266888 H 0.1201610000 0 O0_0 O -0.4296783122 0.2572808582 0.3376934548 O1 -0.3770620000 2 O1_0 O -0.4235949542 0.4235183826 0.3836945355 O1 -0.3770620000 2 C5_0 C -0.2973692796 0.8308505589 0.2680785051 C3 -0.1201610000 2 H4_0 H -0.3574505143 0.6961472536 0.3447281281 H 0.1201610000 0 H6_0 H -0.2425977665 0.9316019040 0.1886764402 H 0.1201610000 0 H5_0 H -0.2804073681 0.9481687917 0.2749973004 H 0.1201610000 0 N2_1 N -0.2098300571 0.7188313400 0.0343014011 N -0.4826460000 1 C0_1 C -0.1744274775 0.8310383013 -0.0026985662 C2 0.5043514000 1 C9_1 C -0.1314549038 0.9608129983 -0.0469856528 C3 -0.4854364000 2 C8_1 C -0.1017817278 1.1189529256 -0.0490101734 C3 0.4517458000 2 C10_1 C -0.1126070672 0.9427359571 -0.0945802286 C3 -0.1193350000 2 S0_1 S -0.0512891393 1.2299352692 -0.1095078810 S2 -0.0456008000 3 N0_1 N -0.1141158532 1.1822183410 -0.0071326297 N -0.5066723000 2 C11_1 C -0.0696434334 1.0772401462 -0.1321619961 C3 0.0995224000 2 H8_1 H -0.1307574592 0.8319856350 -0.1002911735 H 0.1201610000 0 C2_1 C -0.0915072586 1.3373743732 -0.0003887051 C3 0.4659746000 2 H0_1 H -0.1474117082 1.1221585085 0.0267203027 H 0.3325750000 0 C1_1 C -0.0395873085 1.0960432792 -0.1861686626 C4 -0.1639421000 3 C3_1 C -0.1151538008 1.4097185975 0.0489865039 C3 -0.3694294000 2 C7_1 C -0.0450246938 1.4320164986 -0.0401085101 C3 -0.1393062000 2 H1_1 H -0.0074150455 0.9588914043 -0.2082986540 H 0.0677642000 0 H2_1 H -0.0307823221 1.3616660985 -0.1997110752 H 0.0677642000 0 H3_1 H -0.0570457835 0.9801498857 -0.1928434736 H 0.0677642000 0 N1_1 N -0.1617529931 1.3121145218 0.0927471960 N 0.6580224000 2 C4_1 C -0.0928022916 1.5760893119 0.0565672688 C3 -0.0094750000 2 C6_1 C -0.0236311653 1.5935275217 -0.0317275903 C3 -0.1201610000 2 H7_1 H -0.0247120053 1.3703142007 -0.0782499448 H 0.1201610000 0 O0_1 O -0.1830683350 1.1462011463 0.0884025101 O1 -0.3770620000 2 O1_1 O -0.1803835044 1.3882726440 0.1344893866 O1 -0.3770620000 2 C5_1 C -0.0475292784 1.6691882991 0.0167815612 C3 -0.1201610000 2 H4_1 H -0.1119524971 1.6287315183 0.0944911581 H 0.1201610000 0 H6_1 H 0.0123644370 1.6593782449 -0.0635181209 H 0.1201610000 0 H5_1 H -0.0309036471 1.7969613247 0.0235417419 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 7.6858367524 _cell_length_b 11.3704882078 _cell_length_c 14.5932483190 _cell_angle_alpha 110.4548525195 _cell_angle_beta 89.3604171711 _cell_angle_gamma 83.4463693598 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2597571896 0.2927542871 0.4082098997 S2 -0.0456008000 3 C8_0 C 0.3170035778 0.3783695868 0.5246193067 C3 0.4517458000 2 C11_0 C 0.3164301368 0.1483218352 0.4230328868 C3 0.0995224000 2 N0_0 N 0.3062662414 0.5072046365 0.5666755758 N -0.5066723000 2 C9_0 C 0.3789135505 0.2958316557 0.5729575406 C3 -0.4854364000 2 C1_0 C 0.2991079301 0.0280502610 0.3407845244 C4 -0.1639421000 3 C10_0 C 0.3752242887 0.1659944951 0.5143712986 C3 -0.1193350000 2 C2_0 C 0.2434922985 0.6029652722 0.5345881299 C3 0.4659746000 2 H0_0 H 0.3474857083 0.5430278999 0.6375280606 H 0.3325750000 0 C0_0 C 0.4428645063 0.3371875451 0.6676570728 C2 0.5043514000 1 H1_0 H 0.1701140861 0.0299990776 0.3090581034 H 0.0677642000 0 H2_0 H 0.3141101789 -0.0516367384 0.3672538567 H 0.0677642000 0 H3_0 H 0.4007486230 0.0090766982 0.2818252109 H 0.0677642000 0 H8_0 H 0.4124564410 0.0894213752 0.5413742233 H 0.1201610000 0 C3_0 C 0.2422646880 0.7324909109 0.5975628430 C3 -0.3694294000 2 C7_0 C 0.1771914501 0.5822395246 0.4410343418 C3 -0.1393062000 2 N2_0 N 0.4995027557 0.3712708662 0.7455403630 N -0.4826460000 1 N1_0 N 0.3025257268 0.7671237612 0.6947141781 N 0.6580224000 2 C4_0 C 0.1789659305 0.8326073732 0.5664172194 C3 -0.0094750000 2 C6_0 C 0.1151713761 0.6821074663 0.4119157873 C3 -0.1201610000 2 H7_0 H 0.1725382889 0.4867429198 0.3897389894 H 0.1201610000 0 O0_0 O 0.3673408795 0.6814518430 0.7260130403 O1 -0.3770620000 2 O1_0 O 0.2905594797 0.8813101431 0.7472850110 O1 -0.3770620000 2 C5_0 C 0.1156920605 0.8081258156 0.4742735584 C3 -0.1201610000 2 H4_0 H 0.1806687000 0.9289955296 0.6171817536 H 0.1201610000 0 H6_0 H 0.0645163637 0.6618228427 0.3394119524 H 0.1201610000 0 H5_0 H 0.0640659260 0.8846381727 0.4497782874 H 0.1201610000 0 H1_1 H 0.3240700384 0.1883781088 0.1686494178 H 0.0677642000 0 C1_1 C 0.4054405065 0.1479214693 0.0998319833 C4 -0.1639421000 3 C11_1 C 0.3445162061 0.2065017927 0.0273990857 C3 0.0995224000 2 H2_1 H 0.5409238833 0.1625356536 0.1188110409 H 0.0677642000 0 H3_1 H 0.3981556469 0.0459396737 0.0696354973 H 0.0677642000 0 S0_1 S 0.3235592684 0.3697486500 0.0589758587 S2 -0.0456008000 3 C10_1 C 0.2968600219 0.1496587583 -0.0662942152 C3 -0.1193350000 2 C8_1 C 0.2480401268 0.3635180808 -0.0536890692 C3 0.4517458000 2 C9_1 C 0.2413118957 0.2371832605 -0.1136492218 C3 -0.4854364000 2 H8_1 H 0.2982093465 0.0480607555 -0.1019158398 H 0.1201610000 0 N0_1 N 0.1975380051 0.4640509056 -0.0826046034 N -0.5066723000 2 C0_1 C 0.1786318008 0.1994993678 -0.2086538532 C2 0.5043514000 1 C2_1 C 0.1943518383 0.5916500348 -0.0357645218 C3 0.4659746000 2 H0_1 H 0.1573492015 0.4432539195 -0.1534381806 H 0.3325750000 0 N2_1 N 0.1247045250 0.1652269213 -0.2872021816 N -0.4826460000 1 C3_1 C 0.1259783794 0.6781345928 -0.0823892058 C3 -0.3694294000 2 C7_1 C 0.2551169495 0.6455499785 0.0591838250 C3 -0.1393062000 2 N1_1 N 0.0581598043 0.6369878483 -0.1780448533 N 0.6580224000 2 C4_1 C 0.1185965918 0.8095733965 -0.0340772169 C3 -0.0094750000 2 C6_1 C 0.2454028431 0.7751063882 0.1053996689 C3 -0.1201610000 2 H7_1 H 0.3137652520 0.5864608021 0.0981443330 H 0.1201610000 0 O0_1 O 0.0694381631 0.5196106943 -0.2271592333 O1 -0.3770620000 2 O1_1 O -0.0116088867 0.7170190341 -0.2113542493 O1 -0.3770620000 2 C5_1 C 0.1757922049 0.8585936737 0.0594906964 C3 -0.1201610000 2 H4_1 H 0.0659955214 0.8701520483 -0.0732659795 H 0.1201610000 0 H6_1 H 0.2942160268 0.8107339127 0.1785263084 H 0.1201610000 0 H5_1 H 0.1663916186 0.9605026129 0.0970858467 H 0.1201610000 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 24.6236530109 _cell_length_b 3.9347293946 _cell_length_c 31.7481833987 _cell_angle_alpha 90.0000000000 _cell_angle_beta 50.5049700364 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3525017365 0.1095438894 0.3426805513 S2 -0.0456008000 3 C8_0 C -0.3297629482 0.0519891993 0.3836917516 C3 0.4517458000 2 C11_0 C -0.4343836591 -0.0806284715 0.3896694888 C3 0.0995224000 2 N0_0 N -0.2688585329 0.1516368314 0.3733050100 N -0.5066723000 2 C9_0 C -0.3842340204 -0.1158348062 0.4320955767 C3 -0.4854364000 2 C1_0 C -0.4845641723 -0.1180638653 0.3787105703 C4 -0.1639421000 3 C10_0 C -0.4431441862 -0.1863683662 0.4346630774 C3 -0.1193350000 2 C2_0 C -0.2104608049 0.3209330589 0.3304419910 C3 0.4659746000 2 H0_0 H -0.2648656355 0.0985376990 0.4033097788 H 0.3325750000 0 C0_0 C -0.3792705898 -0.2156946358 0.4721571457 C2 0.5043514000 1 H1_0 H -0.4601812988 -0.2500475443 0.3399142974 H 0.0677642000 0 H2_0 H -0.5032235213 0.1298126720 0.3766960029 H 0.0677642000 0 H3_0 H -0.5305305428 -0.2626309607 0.4121355925 H 0.0677642000 0 H8_0 H -0.4904792337 -0.3148083591 0.4687602623 H 0.1201610000 0 C3_0 C -0.1541319338 0.3967135957 0.3313202568 C3 -0.3694294000 2 C7_0 C -0.2016454748 0.4292404318 0.2839183551 C3 -0.1393062000 2 N2_0 N -0.3744648857 -0.3063739052 0.5048155678 N -0.4826460000 1 N1_0 N -0.1553413281 0.2971136946 0.3753827935 N 0.6580224000 2 C4_0 C -0.0936020427 0.5693002764 0.2875649742 C3 -0.0094750000 2 C6_0 C -0.1416677767 0.5990351665 0.2413333017 C3 -0.1201610000 2 H7_0 H -0.2423976383 0.3790660015 0.2807942594 H 0.1201610000 0 O0_0 O -0.1040829912 0.3676320336 0.3730854210 O1 -0.3770620000 2 O1_0 O -0.2079842145 0.1364629699 0.4156023391 O1 -0.3770620000 2 C5_0 C -0.0868505576 0.6694212267 0.2427736520 C3 -0.1201610000 2 H4_0 H -0.0527247112 0.6216184651 0.2905037193 H 0.1201610000 0 H6_0 H -0.1375134277 0.6787696648 0.2064495344 H 0.1201610000 0 H5_0 H -0.0396820141 0.8026927883 0.2091774368 H 0.1201610000 0 O0_1 O -0.3985453966 0.2948437479 0.2709904650 O1 -0.3770620000 2 N1_1 N -0.3463019779 0.3385032663 0.2219382834 N 0.6580224000 2 O1_1 O -0.2915229875 0.4870292787 0.2082628170 O1 -0.3770620000 2 C3_1 C -0.3492013745 0.2218096769 0.1806388199 C3 -0.3694294000 2 C2_1 C -0.2929640433 0.2756418044 0.1234530599 C3 0.4659746000 2 C4_1 C -0.4115024808 0.0575089656 0.1987956248 C3 -0.0094750000 2 N0_1 N -0.2323985064 0.4326863132 0.1063518895 N -0.5066723000 2 C7_1 C -0.3041857464 0.1603660036 0.0873169471 C3 -0.1393062000 2 C5_1 C -0.4203658155 -0.0518612156 0.1622214510 C3 -0.1201610000 2 H4_1 H -0.4521026065 0.0190305445 0.2424879315 H 0.1201610000 0 C8_1 C -0.1710877431 0.5077391831 0.0552874846 C3 0.4517458000 2 H0_1 H -0.2346553207 0.4963567151 0.1391806594 H 0.3325750000 0 C6_1 C -0.3660152482 0.0008702058 0.1060611091 C3 -0.1201610000 2 H7_1 H -0.2639780607 0.1983299694 0.0435824542 H 0.1201610000 0 H5_1 H -0.4690720219 -0.1765966296 0.1769137244 H 0.1201610000 0 S0_1 S -0.1506566221 0.4228885322 -0.0067514453 S2 -0.0456008000 3 C9_1 C -0.1141538055 0.6682842191 0.0472283648 C3 -0.4854364000 2 H6_1 H -0.3716778482 -0.0827531002 0.0762562935 H 0.1201610000 0 C11_1 C -0.0664067778 0.5905238603 -0.0435507890 C3 0.0995224000 2 C0_1 C -0.1175592462 0.7828441401 0.0908997058 C2 0.5043514000 1 C10_1 C -0.0551732291 0.7102090845 -0.0092293944 C3 -0.1193350000 2 C1_1 C -0.0166972166 0.5885453994 -0.1043134448 C4 -0.1639421000 3 N2_1 N -0.1219700385 0.8836659297 0.1277165793 N -0.4826460000 1 H8_1 H -0.0058073796 0.8261039334 -0.0240774765 H 0.1201610000 0 H1_1 H -0.0007894649 0.3281691970 -0.1200901669 H 0.0677642000 0 H2_1 H -0.0404809393 0.7007501581 -0.1208572711 H 0.0677642000 0 H3_1 H 0.0308386598 0.7314316957 -0.1192995615 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_19 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.0850734054 _cell_length_b 17.8777332570 _cell_length_c 18.1866615337 _cell_angle_alpha 118.1505755263 _cell_angle_beta 95.1193668675 _cell_angle_gamma 88.0398428309 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0213244018 0.3763968882 0.0389990054 S2 -0.0456008000 3 C8_0 C -0.1611047148 0.2885330047 0.0345517806 C3 0.4517458000 2 C11_0 C 0.0201165130 0.3312510505 -0.0687716708 C3 0.0995224000 2 N0_0 N -0.2362035622 0.2890423664 0.1076587424 N -0.5066723000 2 C9_0 C -0.2199208384 0.2261019037 -0.0486457395 C3 -0.4854364000 2 C1_0 C 0.1433031111 0.3796956342 -0.1089027471 C4 -0.1639421000 3 C10_0 C -0.1124198030 0.2509885202 -0.1067396776 C3 -0.1193350000 2 C2_0 C -0.1628695956 0.2277743023 0.1316234633 C3 0.4659746000 2 H0_0 H -0.3483991913 0.3413659293 0.1518645963 H 0.3325750000 0 C0_0 C -0.3863094742 0.1491793716 -0.0724359312 C2 0.5043514000 1 H1_0 H 0.2239085526 0.3353955005 -0.1705237800 H 0.0677642000 0 H2_0 H 0.3522322544 0.4212452340 -0.0716431035 H 0.0677642000 0 H3_0 H -0.0502900199 0.4191860135 -0.1186460125 H 0.0677642000 0 H8_0 H -0.1363136911 0.2112320714 -0.1743764312 H 0.1201610000 0 C3_0 C -0.2638374799 0.2347204015 0.2080169025 C3 -0.3694294000 2 C7_0 C 0.0214315957 0.1553637465 0.0827858439 C3 -0.1393062000 2 N2_0 N -0.5281921930 0.0860340590 -0.0914396978 N -0.4826460000 1 N1_0 N -0.4525549427 0.3043235495 0.2627980619 N 0.6580224000 2 C4_0 C -0.1862715095 0.1711137227 0.2314781003 C3 -0.0094750000 2 C6_0 C 0.0935117460 0.0935052202 0.1067089335 C3 -0.1201610000 2 H7_0 H 0.1120350424 0.1487135125 0.0256032128 H 0.1201610000 0 O0_0 O -0.5361290878 0.3620628019 0.2433851328 O1 -0.3770620000 2 O1_0 O -0.5350946573 0.3071203662 0.3286475918 O1 -0.3770620000 2 C5_0 C -0.0122849520 0.1005709352 0.1812346630 C3 -0.1201610000 2 H4_0 H -0.2726442140 0.1796634137 0.2897979452 H 0.1201610000 0 H6_0 H 0.2390626589 0.0389628114 0.0679158629 H 0.1201610000 0 H5_0 H 0.0416828583 0.0503231098 0.1980407105 H 0.1201610000 0 O1_1 O -0.3628801397 0.5038417234 0.2009204797 O1 -0.3770620000 2 N1_1 N -0.3876176793 0.5721243059 0.2658328628 N 0.6580224000 2 O0_1 O -0.5659717380 0.6314729793 0.2653775092 O1 -0.3770620000 2 C3_1 C -0.2158648473 0.5839730424 0.3430828834 C3 -0.3694294000 2 C2_1 C -0.2435208756 0.6597505283 0.4208188496 C3 0.4659746000 2 C4_1 C -0.0231340603 0.5161130450 0.3396725824 C3 -0.0094750000 2 N0_1 N -0.4242443014 0.7265409912 0.4224808085 N -0.5066723000 2 C7_1 C -0.0778927408 0.6607944164 0.4928179984 C3 -0.1393062000 2 C5_1 C 0.1392489080 0.5198310725 0.4112647069 C3 -0.1201610000 2 H4_1 H -0.0028757433 0.4606624084 0.2793490009 H 0.1201610000 0 C8_1 C -0.4785353048 0.8059558488 0.4855949267 C3 0.4517458000 2 H0_1 H -0.5277551215 0.7122116267 0.3629367421 H 0.3325750000 0 C6_1 C 0.1081915335 0.5926571911 0.4881114311 C3 -0.1201610000 2 H7_1 H -0.0968810051 0.7152943426 0.5539689989 H 0.1201610000 0 H5_1 H 0.2878759099 0.4663464482 0.4067599133 H 0.1201610000 0 S0_1 S -0.3408040012 0.8473730197 0.5901658788 S2 -0.0456008000 3 C9_1 C -0.6602317631 0.8673583393 0.4723755857 C3 -0.4854364000 2 H6_1 H 0.2327647365 0.5973133798 0.5456456576 H 0.1201610000 0 C11_1 C -0.5147981490 0.9460823072 0.6162224369 C3 0.0995224000 2 C0_1 C -0.8146504096 0.8503853333 0.3935616837 C2 0.5043514000 1 C10_1 C -0.6755825842 0.9463155329 0.5471719119 C3 -0.1193350000 2 C1_1 C -0.4778145054 1.0160347957 0.7039682359 C4 -0.1639421000 3 N2_1 N -0.9475884457 0.8350091324 0.3280830919 N -0.4826460000 1 H8_1 H -0.8029531090 1.0017231536 0.5497000666 H 0.1201610000 0 H1_1 H -0.5643679199 0.9978096617 0.7488402985 H 0.0677642000 0 H2_1 H -0.6194759930 1.0710733921 0.7083397612 H 0.0677642000 0 H3_1 H -0.2200591148 1.0367090244 0.7242914505 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_20 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.8016773184 _cell_length_b 3.9173068482 _cell_length_c 30.5254523558 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.8132042768 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1780057293 0.9312584044 0.7207327723 S2 -0.0456008000 3 C8_0 C -0.1971772212 0.8537266208 0.7768590494 C3 0.4517458000 2 C11_0 C -0.0962849586 0.7616135180 0.7182628058 C3 0.0995224000 2 N0_0 N -0.2568792590 0.9239972396 0.8039295140 N -0.5066723000 2 C9_0 C -0.1417693683 0.6959597129 0.7927568142 C3 -0.4854364000 2 C1_0 C -0.0489580041 0.7429900518 0.6757384442 C4 -0.1639421000 3 C10_0 C -0.0849507559 0.6478098336 0.7589593379 C3 -0.1193350000 2 C2_0 C -0.3164719874 1.0744994060 0.7961255811 C3 0.4659746000 2 H0_0 H -0.2600250195 0.8449513754 0.8366255367 H 0.3325750000 0 C0_0 C -0.1450260846 0.5852519565 0.8368200720 C2 0.5043514000 1 H1_0 H -0.0718954668 0.5993978193 0.6506974889 H 0.0677642000 0 H2_0 H -0.0017166932 0.6141348644 0.6814226940 H 0.0677642000 0 H3_0 H -0.0357770607 0.9967878543 0.6617872684 H 0.0677642000 0 H8_0 H -0.0376490757 0.5260440561 0.7647306626 H 0.1201610000 0 C3_0 C -0.3733332780 1.0937108303 0.8309399964 C3 -0.3694294000 2 C7_0 C -0.3257995863 1.2163564114 0.7548416750 C3 -0.1393062000 2 N2_0 N -0.1497307482 0.4889423116 0.8734736643 N -0.4826460000 1 N1_0 N -0.3715481377 0.9563638039 0.8743851262 N 0.6580224000 2 C4_0 C -0.4350779755 1.2432340411 0.8233421626 C3 -0.0094750000 2 C6_0 C -0.3868435921 1.3668373864 0.7482637835 C3 -0.1201610000 2 H7_0 H -0.2844415441 1.2118307848 0.7272926079 H 0.1201610000 0 O0_0 O -0.3173651330 0.8166998309 0.8833200362 O1 -0.3770620000 2 O1_0 O -0.4236082264 0.9747666322 0.9026057232 O1 -0.3770620000 2 C5_0 C -0.4422374529 1.3794421553 0.7825464127 C3 -0.1201610000 2 H4_0 H -0.4771062438 1.2482149535 0.8504069661 H 0.1201610000 0 H6_0 H -0.3910222356 1.4769605819 0.7159610661 H 0.1201610000 0 H5_0 H -0.4904009646 1.4960080799 0.7774719100 H 0.1201610000 0 N2_1 N -0.1496726298 1.1663053055 0.6203724097 N -0.4826460000 1 C0_1 C -0.1467195036 1.2696014877 0.5841185517 C2 0.5043514000 1 C9_1 C -0.1439317240 1.3905851873 0.5405145195 C3 -0.4854364000 2 C8_1 C -0.1985461227 1.5604423124 0.5252350061 C3 0.4517458000 2 C10_1 C -0.0864333490 1.3546417443 0.5068866599 C3 -0.1193350000 2 S0_1 S -0.1779061801 1.6620693163 0.4699055460 S2 -0.0456008000 3 N0_1 N -0.2573035528 1.6422874563 0.5526210414 N -0.5066723000 2 C11_1 C -0.0964041740 1.4904092016 0.4670288908 C3 0.0995224000 2 H8_1 H -0.0394087837 1.2290736959 0.5123963941 H 0.1201610000 0 C2_1 C -0.3154067777 1.8081244872 0.5448950992 C3 0.4659746000 2 H0_1 H -0.2582980700 1.5917828776 0.5860942916 H 0.3325750000 0 C1_1 C -0.0479639478 1.4977369264 0.4249478321 C4 -0.1639421000 3 C3_1 C -0.3659311623 1.9029850959 0.5813550784 C3 -0.3694294000 2 C7_1 C -0.3292026384 1.8922975312 0.5020239954 C3 -0.1393062000 2 H1_1 H -0.0703295039 1.3736473592 0.3981481368 H 0.0677642000 0 H2_1 H -0.0009642443 1.3624688419 0.4296093569 H 0.0677642000 0 H3_1 H -0.0344038949 1.7598245583 0.4142506823 H 0.0677642000 0 N1_1 N -0.3595480159 1.8225799719 0.6264985814 N 0.6580224000 2 C4_1 C -0.4253701350 2.0774052624 0.5740516396 C3 -0.0094750000 2 C6_1 C -0.3883321464 2.0621685753 0.4956193949 C3 -0.1201610000 2 H7_1 H -0.2942487662 1.8149770401 0.4729704775 H 0.1201610000 0 O0_1 O -0.3092694866 1.6464520576 0.6349336285 O1 -0.3770620000 2 O1_1 O -0.4041098951 1.9244625963 0.6566878082 O1 -0.3770620000 2 C5_1 C -0.4368055658 2.1576155918 0.5316974243 C3 -0.1201610000 2 H4_1 H -0.4621922025 2.1474433590 0.6025116291 H 0.1201610000 0 H6_1 H -0.3970377591 2.1193034296 0.4619226306 H 0.1201610000 0 H5_1 H -0.4832179134 2.2922209354 0.5268322447 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_21 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7991712799 _cell_length_b 8.5204479193 _cell_length_c 20.1817433259 _cell_angle_alpha 90.6814985902 _cell_angle_beta 87.8303751469 _cell_angle_gamma 61.6203768834 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8499963658 0.9874400366 0.1870015231 S2 -0.0456008000 3 C8_0 C 1.0058507162 0.7640541251 0.1688662192 C3 0.4517458000 2 C11_0 C 0.8216105059 1.0404783042 0.1038710318 C3 0.0995224000 2 N0_0 N 1.1020962887 0.6347990446 0.2135681607 N -0.5066723000 2 C9_0 C 1.0286545976 0.7318533084 0.0998727317 C3 -0.4854364000 2 C1_0 C 0.6968346716 1.2286956219 0.0852544793 C4 -0.1639421000 3 C10_0 C 0.9239612209 0.8908202395 0.0639816005 C3 -0.1193350000 2 C2_0 C 1.0810113259 0.6347522780 0.2813057750 C3 0.4659746000 2 H0_0 H 1.2128051160 0.5137319303 0.1948023848 H 0.3325750000 0 C0_0 C 1.1361327803 0.5604318133 0.0697219896 C2 0.5043514000 1 H1_0 H 0.5415913979 1.2735493597 0.0971011217 H 0.0677642000 0 H2_0 H 0.7142539749 1.2408057305 0.0316741285 H 0.0677642000 0 H3_0 H 0.7368126722 1.3196738674 0.1112650606 H 0.0677642000 0 H8_0 H 0.9243968947 0.8917913362 0.0101105085 H 0.1201610000 0 C3_0 C 1.2113712595 0.4828191678 0.3172768895 C3 -0.3694294000 2 C7_0 C 0.9321064104 0.7792767874 0.3191437061 C3 -0.1393062000 2 N2_0 N 1.2224438952 0.4177670985 0.0444114609 N -0.4826460000 1 N1_0 N 1.3710161304 0.3287566710 0.2855585202 N 0.6580224000 2 C4_0 C 1.1868125087 0.4785034706 0.3864909268 C3 -0.0094750000 2 C6_0 C 0.9130600967 0.7732867034 0.3874044229 C3 -0.1201610000 2 H7_0 H 0.8254137250 0.8962989227 0.2947146394 H 0.1201610000 0 O0_0 O 1.4829649905 0.2033082926 0.3196629038 O1 -0.3770620000 2 O1_0 O 1.3971346567 0.3229755935 0.2228772655 O1 -0.3770620000 2 C5_0 C 1.0396593767 0.6224389369 0.4216537524 C3 -0.1201610000 2 H4_0 H 1.2846850389 0.3569343366 0.4107019857 H 0.1201610000 0 H6_0 H 0.7953571728 0.8860810406 0.4150411624 H 0.1201610000 0 H5_0 H 1.0188479015 0.6198950972 0.4751553157 H 0.1201610000 0 N1_1 N 1.1291592348 1.1709951280 0.2144971247 N 0.6580224000 2 O0_1 O 1.1030617660 1.1767553666 0.2771797397 O1 -0.3770620000 2 O1_1 O 1.0171788336 1.2964420357 0.1803971541 O1 -0.3770620000 2 C3_1 C 1.2888325340 1.0169390841 0.1827687887 C3 -0.3694294000 2 C2_1 C 1.4192108878 0.8649961479 0.2187313556 C3 0.4659746000 2 C4_1 C 1.3133936127 1.0212846376 0.1135568217 C3 -0.0094750000 2 N0_1 N 1.3981308312 0.8649290799 0.2864666159 N -0.5066723000 2 C7_1 C 1.5681229106 0.7204880692 0.1808879513 C3 -0.1393062000 2 C5_1 C 1.4605620469 0.8773692575 0.0783903278 C3 -0.1201610000 2 H4_1 H 1.2155224407 1.1428594574 0.0893497032 H 0.1201610000 0 C8_1 C 1.4943753125 0.7356592458 0.3311610771 C3 0.4517458000 2 H0_1 H 1.2873993987 0.9859793977 0.3052373733 H 0.3325750000 0 C6_1 C 1.5871670517 0.7265086938 0.1126310901 C3 -0.1201610000 2 H7_1 H 1.6748285359 0.6034608648 0.2053109605 H 0.1201610000 0 H5_1 H 1.4813840219 0.8799487512 0.0248909553 H 0.1201610000 0 S0_1 S 1.6502783245 0.5122927564 0.3130114682 S2 -0.0456008000 3 C9_1 C 1.4715131418 0.7678200648 0.4001553859 C3 -0.4854364000 2 H6_1 H 1.7048837374 0.6137290156 0.0849922388 H 0.1201610000 0 C11_1 C 1.6786041171 0.4592012044 0.3961353267 C3 0.0995224000 2 C0_1 C 1.3639480760 0.9392286156 0.4303089574 C2 0.5043514000 1 C10_1 C 1.5762176295 0.6088362168 0.4360343021 C3 -0.1193350000 2 C1_1 C 1.8033672727 0.2709706985 0.4147367989 C4 -0.1639421000 3 N2_1 N 1.2775603859 1.0818879632 0.4556187633 N -0.4826460000 1 H8_1 H 1.5757296173 0.6078233280 0.4899050502 H 0.1201610000 0 H1_1 H 1.9586160530 0.2261349901 0.4029125951 H 0.0677642000 0 H2_1 H 1.7634330017 0.1799981485 0.3886999561 H 0.0677642000 0 H3_1 H 1.7858962109 0.2588206857 0.4683115024 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_22 _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 12.8849661227 _cell_length_b 8.0527982891 _cell_length_c 45.9727927796 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8093149203 0.3408348217 0.8586795337 S2 -0.0456008000 3 C8_0 C -0.8779985364 0.1991370011 0.8378909949 C3 0.4517458000 2 C11_0 C -0.8363751161 0.2365253704 0.8909796135 C3 0.0995224000 2 N0_0 N -0.8830019773 0.1964296512 0.8080272556 N -0.5066723000 2 C9_0 C -0.9194261655 0.0751798428 0.8557367085 C3 -0.4854364000 2 C1_0 C -0.7981092116 0.3021592437 0.9193329755 C4 -0.1639421000 3 C10_0 C -0.8949455075 0.0979617322 0.8858164437 C3 -0.1193350000 2 C2_0 C -0.8804674089 0.3256940664 0.7886009177 C3 0.4659746000 2 H0_0 H -0.8865300063 0.0828650487 0.7975966428 H 0.3325750000 0 C0_0 C -0.9785970020 -0.0566560974 0.8443315020 C2 0.5043514000 1 H1_0 H -0.7130997603 0.2931054535 0.9209674936 H 0.0677642000 0 H2_0 H -0.8318334128 0.2291754823 0.9371193271 H 0.0677642000 0 H3_0 H -0.8202576037 0.4323161646 0.9227670367 H 0.0677642000 0 H8_0 H -0.9212475766 0.0128879963 0.9026790222 H 0.1201610000 0 C3_0 C -0.8732597292 0.2954882010 0.7579493202 C3 -0.3694294000 2 C7_0 C -0.8874969925 0.4926618207 0.7976199341 C3 -0.1393062000 2 N2_0 N -1.0275152282 -0.1644392850 0.8340804427 N -0.4826460000 1 N1_0 N -0.8671826218 0.1307805741 0.7460530019 N 0.6580224000 2 C4_0 C -0.8723787906 0.4279293354 0.7380485843 C3 -0.0094750000 2 C6_0 C -0.8867704733 0.6211651699 0.7776688484 C3 -0.1201610000 2 H7_0 H -0.8978265487 0.5208860439 0.8205828528 H 0.1201610000 0 O0_0 O -0.8736453436 0.0071923611 0.7630444640 O1 -0.3770620000 2 O1_0 O -0.8556364810 0.1120188691 0.7194383933 O1 -0.3770620000 2 C5_0 C -0.8786417608 0.5901145667 0.7477136083 C3 -0.1201610000 2 H4_0 H -0.8680561398 0.3977365952 0.7150181514 H 0.1201610000 0 H6_0 H -0.8949940334 0.7480523226 0.7854151282 H 0.1201610000 0 H5_0 H -0.8779521199 0.6932728963 0.7324120330 H 0.1201610000 0 C10_1 C -1.1026817190 0.4715635466 0.8633643560 C3 -0.1193350000 2 C9_1 C -1.0775791902 0.4905064716 0.8935169186 C3 -0.4854364000 2 C11_1 C -1.1574500575 0.3300367316 0.8574968921 C3 0.0995224000 2 H8_1 H -1.0799729862 0.5616073590 0.8468738941 H 0.1201610000 0 C0_1 C -1.0235016217 0.6271860876 0.9052015386 C2 0.5043514000 1 C8_1 C -1.1143988858 0.3595145104 0.9107194449 C3 0.4517458000 2 S0_1 S -1.1802994055 0.2176785184 0.8892483650 S2 -0.0456008000 3 C1_1 C -1.1946879985 0.2667876956 0.8288636158 C4 -0.1639421000 3 N2_1 N -0.9794488127 0.7410019365 0.9151893798 N -0.4826460000 1 N0_1 N -1.1063275205 0.3550842833 0.9404804877 N -0.5066723000 2 H1_1 H -1.1643228321 0.1419115903 0.8242213152 H 0.0677642000 0 H2_1 H -1.2797732576 0.2589782267 0.8279530902 H 0.0677642000 0 H3_1 H -1.1689602023 0.3516781743 0.8116219528 H 0.0677642000 0 C2_1 C -1.1164626722 0.2247174813 0.9595049147 C3 0.4659746000 2 H0_1 H -1.0938365599 0.4658208318 0.9513254764 H 0.3325750000 0 C3_1 C -1.1220890041 0.2529648563 0.9902528386 C3 -0.3694294000 2 C7_1 C -1.1201603635 0.0579302329 0.9501217079 C3 -0.1393062000 2 N1_1 N -1.1193801393 0.4165271264 1.0026464598 N 0.6580224000 2 C4_1 C -1.1310712074 0.1196379767 1.0098310549 C3 -0.0094750000 2 C6_1 C -1.1288626409 -0.0714922293 0.9697731767 C3 -0.1201610000 2 H7_1 H -1.1116292380 0.0292865629 0.9271220295 H 0.1201610000 0 O0_1 O -1.1039875827 0.5402098825 0.9861070045 O1 -0.3770620000 2 O1_1 O -1.1326094665 0.4344631114 1.0292071903 O1 -0.3770620000 2 C5_1 C -1.1346928050 -0.0419202880 0.9997994244 C3 -0.1201610000 2 H4_1 H -1.1331414274 0.1486694596 1.0329271404 H 0.1201610000 0 H6_1 H -1.1285802924 -0.1984951545 0.9617157681 H 0.1201610000 0 H5_1 H -1.1402010785 -0.1460113483 1.0148295055 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 40.0082837062 _cell_length_b 3.8932400583 _cell_length_c 15.1492124554 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.1997904920 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9111996778 0.8175306024 -0.6597400512 S2 -0.0456008000 3 C8_0 C -0.9016492971 0.6971060445 -0.7669063649 C3 0.4517458000 2 C11_0 C -0.9522823062 0.6760907889 -0.6673891632 C3 0.0995224000 2 N0_0 N -0.8720044051 0.7418400058 -0.8118555681 N -0.5066723000 2 C9_0 C -0.9295896594 0.5460433409 -0.8064742126 C3 -0.4854364000 2 C1_0 C -0.9759390945 0.7078528232 -0.5909702299 C4 -0.1639421000 3 C10_0 C -0.9581027913 0.5384971086 -0.7488592403 C3 -0.1193350000 2 C2_0 C -0.8421645970 0.8842180342 -0.7879313324 C3 0.4659746000 2 H0_0 H -0.8714286836 0.6664161529 -0.8776174686 H 0.3325750000 0 C0_0 C -0.9284112392 0.4118636990 -0.8927122787 C2 0.5043514000 1 H1_0 H -0.9997430128 0.5839248645 -0.6070507448 H 0.0677642000 0 H2_0 H -0.9809582075 0.9773518760 -0.5739249241 H 0.0677642000 0 H3_0 H -0.9657301678 0.5839615807 -0.5320644696 H 0.0677642000 0 H8_0 H -0.9820196169 0.4293410265 -0.7673646413 H 0.1201610000 0 C3_0 C -0.8157549508 0.9217496135 -0.8522969304 C3 -0.3694294000 2 C7_0 C -0.8355165895 0.9997977865 -0.7015079823 C3 -0.1393062000 2 N2_0 N -0.9265919610 0.2969494764 -0.9641324118 N -0.4826460000 1 N1_0 N -0.8184953619 0.8033656680 -0.9416480931 N 0.6580224000 2 C4_0 C -0.7851778441 1.0733271982 -0.8294684305 C3 -0.0094750000 2 C6_0 C -0.8051971898 1.1478338451 -0.6804808226 C3 -0.1201610000 2 H7_0 H -0.8540376782 0.9677812274 -0.6489311357 H 0.1201610000 0 O0_0 O -0.8448518314 0.6499271769 -0.9653805448 O1 -0.3770620000 2 O1_0 O -0.7946506928 0.8499141650 -0.9942040787 O1 -0.3770620000 2 C5_0 C -0.7797392111 1.1869519418 -0.7445472570 C3 -0.1201610000 2 H4_0 H -0.7660657856 1.0970286281 -0.8808760591 H 0.1201610000 0 H6_0 H -0.8013246152 1.2334941031 -0.6129509541 H 0.1201610000 0 H5_0 H -0.7559560824 1.3039135093 -0.7275788289 H 0.1201610000 0 H1_1 H -0.7487196780 1.0572184977 -0.5325882228 H 0.0677642000 0 C1_1 C -0.7249639977 1.1793754461 -0.5515472861 C4 -0.1639421000 3 C11_1 C -0.7010153626 1.1485151348 -0.4775484606 C3 0.0995224000 2 H2_1 H -0.7299083912 1.4492860631 -0.5679609316 H 0.0677642000 0 H3_1 H -0.7149576988 1.0536912989 -0.6112384822 H 0.0677642000 0 S0_1 S -0.6601837403 1.2959217675 -0.4892853128 S2 -0.0456008000 3 C10_1 C -0.7062688247 1.0092736147 -0.3955766708 C3 -0.1193350000 2 C8_1 C -0.6500299067 1.1779911416 -0.3830862107 C3 0.4517458000 2 C9_1 C -0.6775922540 1.0229886237 -0.3406792300 C3 -0.4854364000 2 H8_1 H -0.7298007089 0.8928789246 -0.3747295854 H 0.1201610000 0 N0_1 N -0.6203356278 1.2309753437 -0.3411406027 N -0.5066723000 2 C0_1 C -0.6762043425 0.8962881244 -0.2538505751 C2 0.5043514000 1 C2_1 C -0.5908179948 1.3754953221 -0.3692059220 C3 0.4659746000 2 H0_1 H -0.6194934234 1.1643480655 -0.2748748263 H 0.3325750000 0 N2_1 N -0.6743564955 0.7902402959 -0.1816666930 N -0.4826460000 1 C3_1 C -0.5644027799 1.4313543075 -0.3076585552 C3 -0.3694294000 2 C7_1 C -0.5845455845 1.4751054006 -0.4575584662 C3 -0.1393062000 2 N1_1 N -0.5667630804 1.3291760741 -0.2168353538 N 0.6580224000 2 C4_1 C -0.5342427243 1.5860272599 -0.3350067294 C3 -0.0094750000 2 C6_1 C -0.5546031493 1.6259122392 -0.4830311020 C3 -0.1201610000 2 H7_1 H -0.6029374103 1.4264272335 -0.5082186183 H 0.1201610000 0 O0_1 O -0.5925700115 1.1710327506 -0.1892208111 O1 -0.3770620000 2 O1_1 O -0.5431145660 1.3943623800 -0.1666560120 O1 -0.3770620000 2 C5_1 C -0.5292385368 1.6845628398 -0.4216601814 C3 -0.1201610000 2 H4_1 H -0.5149287753 1.6241995076 -0.2862403362 H 0.1201610000 0 H6_1 H -0.5509471435 1.6971072485 -0.5520323371 H 0.1201610000 0 H5_1 H -0.5056429387 1.8023165122 -0.4413800806 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_24 _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 7.2426090482 _cell_length_b 3.9608299100 _cell_length_c 20.4575590545 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.8910358087 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1329999357 0.1555651498 0.8226201051 S2 -0.0456008000 3 C8_0 C 0.0907432503 0.0045564821 0.8030498915 C3 0.4517458000 2 C11_0 C -0.1438768377 0.0231399652 0.9040362224 C3 0.0995224000 2 N0_0 N 0.2014248577 0.0293906278 0.7439044903 N -0.5066723000 2 C9_0 C 0.1523204301 -0.1516762371 0.8580702749 C3 -0.4854364000 2 C1_0 C -0.3119177070 0.0890423313 0.9520793017 C4 -0.1639421000 3 C10_0 C 0.0171720593 -0.1359565302 0.9149861358 C3 -0.1193350000 2 C2_0 C 0.1730136657 0.1693575992 0.6847536678 C3 0.4659746000 2 H0_0 H 0.3349834446 -0.0687716103 0.7419749548 H 0.3325750000 0 C0_0 C 0.3259376288 -0.3140569959 0.8550634492 C2 0.5043514000 1 H1_0 H -0.3320565033 0.3603651005 0.9615194867 H 0.0677642000 0 H2_0 H -0.2972633406 -0.0372847880 0.9989350909 H 0.0677642000 0 H3_0 H -0.4384476645 -0.0048803564 0.9338224687 H 0.0677642000 0 H8_0 H 0.0388804390 -0.2437262812 0.9623293541 H 0.1201610000 0 C3_0 C 0.3193208686 0.1617766650 0.6305521322 C3 -0.3694294000 2 C7_0 C 0.0042866923 0.3244747053 0.6731962461 C3 -0.1393062000 2 N2_0 N 0.4695721037 -0.4536593050 0.8511523976 N -0.4826460000 1 N1_0 N 0.4952996651 0.0019046689 0.6345339523 N 0.6580224000 2 C4_0 C 0.2935468153 0.3056114508 0.5695483490 C3 -0.0094750000 2 C6_0 C -0.0178751282 0.4662756478 0.6127708809 C3 -0.1201610000 2 H7_0 H -0.1123981118 0.3343418829 0.7120819277 H 0.1201610000 0 O0_0 O 0.5281713519 -0.1313353247 0.6882979748 O1 -0.3770620000 2 O1_0 O 0.6131428586 -0.0074312622 0.5846114435 O1 -0.3770620000 2 C5_0 C 0.1272792816 0.4581798229 0.5604092939 C3 -0.1201610000 2 H4_0 H 0.4077105255 0.2940667699 0.5297954779 H 0.1201610000 0 H6_0 H -0.1497270576 0.5874501260 0.6065089136 H 0.1201610000 0 H5_0 H 0.1105263106 0.5710675081 0.5129957481 H 0.1201610000 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 19.1899666459 _cell_length_b 3.9459402347 _cell_length_c 31.2222415481 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.4618588365 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8509928320 0.9585429535 0.8331622978 S2 -0.0456008000 3 C8_0 C -0.8288017894 0.8913294648 0.7801166171 C3 0.4517458000 2 C11_0 C -0.9330233007 0.7782443392 0.8272836838 C3 0.0995224000 2 N0_0 N -0.7679506287 0.9796272346 0.7596084828 N -0.5066723000 2 C9_0 C -0.8834859484 0.7272161035 0.7588391735 C3 -0.4854364000 2 C1_0 C -0.9824487360 0.7567824816 0.8642474378 C4 -0.1639421000 3 C10_0 C -0.9422220767 0.6668544794 0.7862259814 C3 -0.1193350000 2 C2_0 C -0.7091862422 1.1408373445 0.7734540045 C3 0.4659746000 2 H0_0 H -0.7640602837 0.9196562806 0.7272745986 H 0.3325750000 0 C0_0 C -0.8780069308 0.6299597844 0.7155254673 C2 0.5043514000 1 H1_0 H -1.0289030755 0.6152835259 0.8546285499 H 0.0677642000 0 H2_0 H -0.9996714260 1.0092544095 0.8746440299 H 0.0677642000 0 H3_0 H -0.9585071673 0.6318227848 0.8918672144 H 0.0677642000 0 H8_0 H -0.9894211961 0.5407615804 0.7756693252 H 0.1201610000 0 C3_0 C -0.6522083636 1.1988688431 0.7442574042 C3 -0.3694294000 2 C7_0 C -0.7005017139 1.2560466948 0.8159791313 C3 -0.1393062000 2 N2_0 N -0.8709921713 0.5493924308 0.6796115440 N -0.4826460000 1 N1_0 N -0.6525531689 1.0827759677 0.7007623363 N 0.6580224000 2 C4_0 C -0.5915968323 1.3664420089 0.7578313891 C3 -0.0094750000 2 C6_0 C -0.6403808521 1.4197458638 0.8287052785 C3 -0.1201610000 2 H7_0 H -0.7414549342 1.2157399552 0.8397370606 H 0.1201610000 0 O0_0 O -0.7060617757 0.9359689768 0.6862433540 O1 -0.3770620000 2 O1_0 O -0.5993991332 1.1257075109 0.6780076241 O1 -0.3770620000 2 C5_0 C -0.5852798617 1.4765205677 0.7995551887 C3 -0.1201610000 2 H4_0 H -0.5502960692 1.4067042147 0.7342810465 H 0.1201610000 0 H6_0 H -0.6363928961 1.5037086937 0.8618983715 H 0.1201610000 0 H5_0 H -0.5380398830 1.6055272685 0.8096330877 H 0.1201610000 0 O0_1 O -0.8947082495 1.2298272223 0.9304223727 O1 -0.3770620000 2 N1_1 N -0.8414671320 1.2038553589 0.9529282564 N 0.6580224000 2 O1_1 O -0.7871763941 1.0568313333 0.9388937875 O1 -0.3770620000 2 C3_1 C -0.8425413115 1.3370343191 0.9956326582 C3 -0.3694294000 2 C2_1 C -0.7865585548 1.2857564542 1.0251222209 C3 0.4659746000 2 C4_1 C -0.9030288821 1.5130376913 1.0082609639 C3 -0.0094750000 2 N0_1 N -0.7277262762 1.1185573794 1.0119720226 N -0.5066723000 2 C7_1 C -0.7963942816 1.4133873365 1.0670999045 C3 -0.1393062000 2 C5_1 C -0.9103895179 1.6370802750 1.0493831296 C3 -0.1201610000 2 H4_1 H -0.9431707022 1.5492512912 0.9843378723 H 0.1201610000 0 C8_1 C -0.6672327494 1.0356790565 1.0325099178 C3 0.4517458000 2 H0_1 H -0.7308014743 1.0517105151 0.9798548259 H 0.3325750000 0 C6_1 C -0.8565109532 1.5845724531 1.0789120819 C3 -0.1201610000 2 H7_1 H -0.7562937681 1.3783066052 1.0910760329 H 0.1201610000 0 H5_1 H -0.9572397323 1.7759649985 1.0585977006 H 0.1201610000 0 S0_1 S -0.6448983234 1.1251648942 1.0847637885 S2 -0.0456008000 3 C9_1 C -0.6124931071 0.8638787384 1.0116437285 C3 -0.4854364000 2 H6_1 H -0.8612177298 1.6818233678 1.1115343474 H 0.1201610000 0 C11_1 C -0.5626218921 0.9453546118 1.0789029409 C3 0.0995224000 2 C0_1 C -0.6175999270 0.7415221136 0.9694252716 C2 0.5043514000 1 C10_1 C -0.5535673311 0.8173984962 1.0385439682 C3 -0.1193350000 2 C1_1 C -0.5120610461 0.9414214977 1.1147524306 C4 -0.1639421000 3 N2_1 N -0.6231147714 0.6327859765 0.9347031069 N -0.4826460000 1 H8_1 H -0.5059442391 0.6907922149 1.0283658596 H 0.1201610000 0 H1_1 H -0.4656067308 0.7992246907 1.1047123262 H 0.0677642000 0 H2_1 H -0.5346581543 0.8238559810 1.1435653696 H 0.0677642000 0 H3_1 H -0.4954076976 1.1987596660 1.1231798010 H 0.0677642000 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 20.1123327845 _cell_length_b 3.8756427832 _cell_length_c 31.0955706073 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.1738360304 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8227494436 0.4363914021 0.5733389257 S2 -0.0456008000 3 C8_0 C -0.8008633310 0.5476850844 0.5245698637 C3 0.4517458000 2 C11_0 C -0.9065012881 0.5756921592 0.5546589100 C3 0.0995224000 2 N0_0 N -0.7391014827 0.4989596337 0.5138580723 N -0.5066723000 2 C9_0 C -0.8571458568 0.6938492240 0.4950005359 C3 -0.4854364000 2 C1_0 C -0.9562547870 0.5485314922 0.5834295380 C4 -0.1639421000 3 C10_0 C -0.9165599714 0.7057355914 0.5127849484 C3 -0.1193350000 2 C2_0 C -0.6790818580 0.3575874514 0.5370046609 C3 0.4659746000 2 H0_0 H -0.7358673392 0.5675634411 0.4821442690 H 0.3325750000 0 C0_0 C -0.8543607598 0.8143691404 0.4527540979 C2 0.5043514000 1 H1_0 H -0.9660331569 0.2788658969 0.5909914578 H 0.0677642000 0 H2_0 H -1.0049503189 0.6668739780 0.5668778122 H 0.0677642000 0 H3_0 H -0.9367750564 0.6800593611 0.6150655956 H 0.0677642000 0 H8_0 H -0.9652370933 0.8068014700 0.4945549275 H 0.1201610000 0 C3_0 C -0.6233262953 0.3080145102 0.5158947838 C3 -0.3694294000 2 C7_0 C -0.6683278755 0.2541169522 0.5816195649 C3 -0.1393062000 2 N2_0 N -0.8516707147 0.9166018325 0.4177177722 N -0.4826460000 1 N1_0 N -0.6267771766 0.4047215308 0.4708870603 N 0.6580224000 2 C4_0 C -0.5616456076 0.1618636313 0.5390964694 C3 -0.0094750000 2 C6_0 C -0.6073366418 0.1068021211 0.6036687734 C3 -0.1201610000 2 H7_0 H -0.7075926027 0.2951995863 0.5999989066 H 0.1201610000 0 O0_0 O -0.6789566049 0.5633509201 0.4493127493 O1 -0.3770620000 2 O1_0 O -0.5780826891 0.3328064624 0.4537844921 O1 -0.3770620000 2 C5_0 C -0.5534592027 0.0588263752 0.5824516740 C3 -0.1201610000 2 H4_0 H -0.5201642972 0.1360270903 0.5223175658 H 0.1201610000 0 H6_0 H -0.6016671898 0.0312163071 0.6380624368 H 0.1201610000 0 H5_0 H -0.5052637983 -0.0547038821 0.5996546610 H 0.1201610000 0 N2_1 N -0.8557262445 0.0427444528 0.6611789009 N -0.4826460000 1 C0_1 C -0.8584500705 0.1107337940 0.6974543653 C2 0.5043514000 1 C9_1 C -0.8601108448 0.1897602176 0.7413692853 C3 -0.4854364000 2 C8_1 C -0.8048351225 0.3428880759 0.7710538323 C3 0.4517458000 2 C10_1 C -0.9159086951 0.1161652977 0.7612012920 C3 -0.1193350000 2 S0_1 S -0.8230838130 0.3867616535 0.8224794578 S2 -0.0456008000 3 N0_1 N -0.7460838715 0.4359169486 0.7587232962 N -0.5066723000 2 C11_1 C -0.9040697941 0.2076273718 0.8047913918 C3 0.0995224000 2 H8_1 H -0.9628930668 -0.0065984917 0.7435908912 H 0.1201610000 0 C2_1 C -0.6872520680 0.5921954614 0.7811770264 C3 0.4659746000 2 H0_1 H -0.7437046818 0.3805508865 0.7264259375 H 0.3325750000 0 C1_1 C -0.9500887490 0.1615768641 0.8357618072 C4 -0.1639421000 3 C3_1 C -0.6327319190 0.6553087396 0.7593507241 C3 -0.3694294000 2 C7_1 C -0.6764370765 0.6984154968 0.8257204957 C3 -0.1393062000 2 H1_1 H -0.9638365373 0.4089066602 0.8486312583 H 0.0677642000 0 H2_1 H -0.9256997496 0.0047206073 0.8644708250 H 0.0677642000 0 H3_1 H -0.9972083602 0.0326235109 0.8184207374 H 0.0677642000 0 N1_1 N -0.6359940181 0.5550583807 0.7144764919 N 0.6580224000 2 C4_1 C -0.5719395366 0.8144843195 0.7818779081 C3 -0.0094750000 2 C6_1 C -0.6161131932 0.8547008739 0.8472942851 C3 -0.1201610000 2 H7_1 H -0.7158249495 0.6581915337 0.8440387804 H 0.1201610000 0 O0_1 O -0.6886622973 0.4013839128 0.6927178082 O1 -0.3770620000 2 O1_1 O -0.5865171159 0.6182543362 0.6977632457 O1 -0.3770620000 2 C5_1 C -0.5632351705 0.9131548502 0.8254325473 C3 -0.1201610000 2 H4_1 H -0.5318941734 0.8565387496 0.7641592958 H 0.1201610000 0 H6_1 H -0.6102322193 0.9317465391 0.8817043287 H 0.1201610000 0 H5_1 H -0.5155739889 1.0338164979 0.8422719338 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_27 _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 30.1234019064 _cell_length_b 4.9985564403 _cell_length_c 15.6465551064 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8100832425 0.3992986366 0.5717700313 S2 -0.0456008000 3 C8_0 C 0.8635420220 0.3857842940 0.6117507258 C3 0.4517458000 2 C11_0 C 0.8192253497 0.1359010469 0.5012546012 C3 0.0995224000 2 N0_0 N 0.8816494571 0.5433916738 0.6744018635 N -0.5066723000 2 C9_0 C 0.8876132346 0.1823046369 0.5706520785 C3 -0.4854364000 2 C1_0 C 0.7834139510 0.0375988554 0.4435168376 C4 -0.1639421000 3 C10_0 C 0.8618281219 0.0430759777 0.5083119772 C3 -0.1193350000 2 C2_0 C 0.8637272659 0.7384699424 0.7253471021 C3 0.4659746000 2 H0_0 H 0.9148575571 0.5122961968 0.6888977211 H 0.3325750000 0 C0_0 C 0.9318675821 0.1182581701 0.5908308480 C2 0.5043514000 1 H1_0 H 0.7709608162 0.1974568051 0.4017503605 H 0.0677642000 0 H2_0 H 0.7550964843 -0.0412926163 0.4798786685 H 0.0677642000 0 H3_0 H 0.7965146432 -0.1236012771 0.4033066557 H 0.0677642000 0 H8_0 H 0.8748475850 -0.1211887041 0.4701564985 H 0.1201610000 0 C3_0 C 0.8913193747 0.8811827865 0.7847077766 C3 -0.3694294000 2 C7_0 C 0.8184822286 0.8119402876 0.7225739370 C3 -0.1393062000 2 N2_0 N 0.9686850287 0.0630467916 0.6076303012 N -0.4826460000 1 N1_0 N 0.9375935935 0.8221125920 0.7961495133 N 0.6580224000 2 C4_0 C 0.8737500711 1.0885874720 0.8352457023 C3 -0.0094750000 2 C6_0 C 0.8019152600 1.0169757034 0.7726817949 C3 -0.1201610000 2 H7_0 H 0.7954740231 0.7055452671 0.6813226360 H 0.1201610000 0 O0_0 O 0.9547037164 0.6270883921 0.7562539330 O1 -0.3770620000 2 O1_0 O 0.9599641809 0.9618509923 0.8462171062 O1 -0.3770620000 2 C5_0 C 0.8294507345 1.1578929119 0.8295241400 C3 -0.1201610000 2 H4_0 H 0.8963046354 1.1924672837 0.8782528942 H 0.1201610000 0 H6_0 H 0.7669518325 1.0696614670 0.7668633077 H 0.1201610000 0 H5_0 H 0.8160220176 1.3197088641 0.8683171969 H 0.1201610000 0 O0_1 O 0.7121921858 0.4569093344 0.5140319727 O1 -0.3770620000 2 N1_1 N 0.6887611594 0.3108058100 0.5603814779 N 0.6580224000 2 O1_1 O 0.7049055594 0.1101737060 0.5987952129 O1 -0.3770620000 2 C3_1 C 0.6423727752 0.3695327529 0.5691890570 C3 -0.3694294000 2 C2_1 C 0.6139474686 0.2253626351 0.6266135840 C3 0.4659746000 2 C4_1 C 0.6256263016 0.5784336833 0.5182283038 C3 -0.0094750000 2 N0_1 N 0.6310617045 0.0302999201 0.6786063306 N -0.5066723000 2 C7_1 C 0.5686308038 0.2976750910 0.6267147726 C3 -0.1393062000 2 C5_1 C 0.5812429534 0.6468937612 0.5214389238 C3 -0.1201610000 2 H4_1 H 0.6488798865 0.6837644579 0.4769937593 H 0.1201610000 0 C8_1 C 0.6119614784 -0.1198590955 0.7419953647 C3 0.4517458000 2 H0_1 H 0.6642767235 -0.0044715685 0.6653868430 H 0.3325750000 0 C6_1 C 0.5528782355 0.5034118176 0.5760390598 C3 -0.1201610000 2 H7_1 H 0.5448419086 0.1892396897 0.6657564828 H 0.1201610000 0 H5_1 H 0.5682762241 0.8095408300 0.4824385421 H 0.1201610000 0 S0_1 S 0.5587802694 -0.0879117293 0.7821091159 S2 -0.0456008000 3 C9_1 C 0.6346283449 -0.3252085779 0.7851024359 C3 -0.4854364000 2 H6_1 H 0.5178660061 0.5559599513 0.5796622232 H 0.1201610000 0 C11_1 C 0.5661289634 -0.3452865826 0.8553359026 C3 0.0995224000 2 C0_1 C 0.6786705933 -0.3989786128 0.7661963664 C2 0.5043514000 1 C10_1 C 0.6079295967 -0.4512020738 0.8489986147 C3 -0.1193350000 2 C1_1 C 0.5292944893 -0.4220441477 0.9139846467 C4 -0.1639421000 3 N2_1 N 0.7153688112 -0.4602441695 0.7506075427 N -0.4826460000 1 H8_1 H 0.6198002373 -0.6153860876 0.8885769728 H 0.1201610000 0 H1_1 H 0.5217579405 -0.2627615712 0.9602698394 H 0.0677642000 0 H2_1 H 0.4987795730 -0.4648343125 0.8782000299 H 0.0677642000 0 H3_1 H 0.5385780750 -0.6028768034 0.9493785951 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_28 _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 32.0341683219 _cell_length_b 3.9331361708 _cell_length_c 18.9188423408 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2049107000 0.0298588781 0.1809010613 S2 -0.0456008000 3 C8_0 C 0.1529857437 -0.0318517504 0.1597298526 C3 0.4517458000 2 C11_0 C 0.1993659655 -0.1542100100 0.2639216176 C3 0.0995224000 2 N0_0 N 0.1327115593 0.0641186146 0.0990556973 N -0.5066723000 2 C9_0 C 0.1323716858 -0.1978436325 0.2154773589 C3 -0.4854364000 2 C1_0 C 0.2355329323 -0.1773287609 0.3131091569 C4 -0.1639421000 3 C10_0 C 0.1592764883 -0.2631512884 0.2741303952 C3 -0.1193350000 2 C2_0 C 0.1461548912 0.2297229004 0.0396188641 C3 0.4659746000 2 H0_0 H 0.1009030583 0.0145497777 0.0966430660 H 0.3325750000 0 C0_0 C 0.0900107474 -0.2922832723 0.2116053293 C2 0.5043514000 1 H1_0 H 0.2451655380 0.0758454592 0.3312335783 H 0.0677642000 0 H2_0 H 0.2626839482 -0.2961779435 0.2877440982 H 0.0677642000 0 H3_0 H 0.2266197474 -0.3263240767 0.3597601246 H 0.0677642000 0 H8_0 H 0.1490244245 -0.3908748161 0.3220084863 H 0.1201610000 0 C3_0 C 0.1170966944 0.3133547451 -0.0154407189 C3 -0.3694294000 2 C7_0 C 0.1881613146 0.3265615456 0.0286006939 C3 -0.1393062000 2 N2_0 N 0.0548646429 -0.3715973348 0.2066632112 N -0.4826460000 1 N1_0 N 0.0737133470 0.2255369667 -0.0120694493 N 0.6580224000 2 C4_0 C 0.1304686274 0.4836583625 -0.0768048796 C3 -0.0094750000 2 C6_0 C 0.2006844706 0.4932515001 -0.0322055600 C3 -0.1201610000 2 H7_0 H 0.2117388595 0.2672068503 0.0680357967 H 0.1201610000 0 O0_0 O 0.0598906332 0.0629686124 0.0407606992 O1 -0.3770620000 2 O1_0 O 0.0503258377 0.3094295140 -0.0619547124 O1 -0.3770620000 2 C5_0 C 0.1718099549 0.5722566525 -0.0857484746 C3 -0.1201610000 2 H4_0 H 0.1070585707 0.5432866465 -0.1165687848 H 0.1201610000 0 H6_0 H 0.2334723422 0.5634618893 -0.0377085811 H 0.1201610000 0 H5_0 H 0.1817538345 0.7022113021 -0.1337132096 H 0.1201610000 0 O0_1 O 0.3140741384 0.0889347821 0.1311557659 O1 -0.3770620000 2 N1_1 N 0.3290672236 0.2390401542 0.1847127428 N 0.6580224000 2 O1_1 O 0.3069569321 0.3023891851 0.2374410544 O1 -0.3770620000 2 C3_1 C 0.3722761691 0.3347720464 0.1852507726 C3 -0.3694294000 2 C2_1 C 0.4001223251 0.2602703772 0.1278090288 C3 0.4659746000 2 C4_1 C 0.3868306305 0.5015384563 0.2462319504 C3 -0.0094750000 2 N0_1 N 0.3854090680 0.0972044177 0.0689675740 N -0.5066723000 2 C7_1 C 0.4421459604 0.3635198320 0.1358956882 C3 -0.1393062000 2 C5_1 C 0.4281489616 0.5965453300 0.2522936961 C3 -0.1201610000 2 H4_1 H 0.3643746323 0.5540752141 0.2879653603 H 0.1201610000 0 C8_1 C 0.4044791836 -0.0112834293 0.0081074935 C3 0.4517458000 2 H0_1 H 0.3535690230 0.0505506970 0.0732569029 H 0.3325750000 0 C6_1 C 0.4557872982 0.5277211995 0.1963102509 C3 -0.1201610000 2 H7_1 H 0.4646487561 0.3161135553 0.0940025141 H 0.1201610000 0 H5_1 H 0.4389920247 0.7255177455 0.2998123310 H 0.1201610000 0 S0_1 S 0.4568598742 0.0094628696 -0.0131691916 S2 -0.0456008000 3 C9_1 C 0.3820101005 -0.1647924373 -0.0471037758 C3 -0.4854364000 2 H6_1 H 0.4883839763 0.6066035811 0.1996056361 H 0.1201610000 0 C11_1 C 0.4492416394 -0.1805158922 -0.0952287408 C3 0.0995224000 2 C0_1 C 0.3385699142 -0.2174463048 -0.0438387578 C2 0.5043514000 1 C10_1 C 0.4080580552 -0.2589031171 -0.1051102849 C3 -0.1193350000 2 C1_1 C 0.4847679899 -0.2448399925 -0.1441625834 C4 -0.1639421000 3 N2_1 N 0.3023924247 -0.2569568454 -0.0400805602 N -0.4826460000 1 H8_1 H 0.3964054186 -0.3842277814 -0.1523774499 H 0.1201610000 0 H1_1 H 0.4976760885 -0.0071644941 -0.1652889469 H 0.0677642000 0 H2_1 H 0.5101731485 -0.3820244448 -0.1176060048 H 0.0677642000 0 H3_1 H 0.4736271032 -0.3957806008 -0.1890972645 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_29 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3351419957 _cell_length_b 21.1351496787 _cell_length_c 7.5687935778 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.0860660238 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7779544501 0.3328651274 -0.3689502249 S2 -0.0456008000 3 C8_0 C -0.5668791891 0.3118738509 -0.5584767704 C3 0.4517458000 2 C11_0 C -0.7345564879 0.4134221596 -0.4148988854 C3 0.0995224000 2 N0_0 N -0.4997150518 0.2519976419 -0.6175520937 N -0.5066723000 2 C9_0 C -0.4664520763 0.3661776687 -0.6537853104 C3 -0.4854364000 2 C1_0 C -0.8752980430 0.4614425743 -0.2977669055 C4 -0.1639421000 3 C10_0 C -0.5642389989 0.4231457394 -0.5696142779 C3 -0.1193350000 2 C2_0 C -0.5730848879 0.1933526569 -0.5508685621 C3 0.4659746000 2 H0_0 H -0.3704314115 0.2484980025 -0.7381102969 H 0.3325750000 0 C0_0 C -0.2928415276 0.3633067671 -0.8207345084 C2 0.5043514000 1 H1_0 H -0.8215743967 0.5089735958 -0.3509406186 H 0.0677642000 0 H2_0 H -0.9177636366 0.4579793323 -0.1371193117 H 0.0677642000 0 H3_0 H -0.9971887797 0.4547436150 -0.3167093452 H 0.0677642000 0 H8_0 H -0.5094942756 0.4698913476 -0.6252148265 H 0.1201610000 0 C3_0 C -0.4723496736 0.1377409383 -0.6499698327 C3 -0.3694294000 2 C7_0 C -0.7467440683 0.1837627238 -0.3864114039 C3 -0.1393062000 2 N2_0 N -0.1504084988 0.3598470567 -0.9624623325 N -0.4826460000 1 N1_0 N -0.2957951819 0.1401776656 -0.8196686395 N 0.6580224000 2 C4_0 C -0.5459751299 0.0772147612 -0.5840585182 C3 -0.0094750000 2 C6_0 C -0.8168453904 0.1237448626 -0.3246050667 C3 -0.1201610000 2 H7_0 H -0.8296177168 0.2240054377 -0.3049805704 H 0.1201610000 0 O0_0 O -0.2166886848 0.0895358593 -0.8979082078 O1 -0.3770620000 2 O1_0 O -0.2227063334 0.1932331391 -0.8891338302 O1 -0.3770620000 2 C5_0 C -0.7162770002 0.0698036434 -0.4233565283 C3 -0.1201610000 2 H4_0 H -0.4631701150 0.0368143914 -0.6639654046 H 0.1201610000 0 H6_0 H -0.9512722707 0.1189186149 -0.1966676494 H 0.1201610000 0 H5_0 H -0.7714467952 0.0226399655 -0.3732943044 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_30 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9608859341 _cell_length_b 19.1834536717 _cell_length_c 15.6611063509 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.0484643490 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0766141609 0.6453885485 0.3315626138 S2 -0.0456008000 3 C8_0 C -1.0130229419 0.6676423428 0.4357469195 C3 0.4517458000 2 C11_0 C -0.9053440742 0.5626849462 0.3415759204 C3 0.0995224000 2 N0_0 N -1.1067063082 0.7284068119 0.4774735516 N -0.5066723000 2 C9_0 C -0.8548066451 0.6126422814 0.4761221276 C3 -0.4854364000 2 C1_0 C -0.8899634343 0.5121825142 0.2691072620 C4 -0.1639421000 3 C10_0 C -0.7980454480 0.5534277772 0.4214955386 C3 -0.1193350000 2 C2_0 C -1.2651106487 0.7871198449 0.4515153892 C3 0.4659746000 2 H0_0 H -1.0656704427 0.7312676055 0.5419846632 H 0.3325750000 0 C0_0 C -0.7553402803 0.6175172058 0.5601279082 C2 0.5043514000 1 H1_0 H -0.7585472876 0.5343894376 0.2107624227 H 0.0677642000 0 H2_0 H -1.1450063037 0.4966711520 0.2540943187 H 0.0677642000 0 H3_0 H -0.7569520660 0.4650491238 0.2873251001 H 0.0677642000 0 H8_0 H -0.6791004462 0.5055595548 0.4407860055 H 0.1201610000 0 C3_0 C -1.3484128281 0.8423757260 0.5114750451 C3 -0.3694294000 2 C7_0 C -1.3527352588 0.7975793899 0.3667162069 C3 -0.1393062000 2 N2_0 N -0.6658937414 0.6227956842 0.6292322325 N -0.4826460000 1 N1_0 N -1.2573220895 0.8407747086 0.5980766627 N 0.6580224000 2 C4_0 C -1.5166182888 0.9025745403 0.4863671502 C3 -0.0094750000 2 C6_0 C -1.5167199012 0.8573969237 0.3432156447 C3 -0.1201610000 2 H7_0 H -1.2882232780 0.7584876510 0.3177239598 H 0.1201610000 0 O0_0 O -1.1127843526 0.7872579502 0.6252479634 O1 -0.3770620000 2 O1_0 O -1.3174432365 0.8927808199 0.6449341908 O1 -0.3770620000 2 C5_0 C -1.6018040312 0.9104371429 0.4033147235 C3 -0.1201610000 2 H4_0 H -1.5774365025 0.9422484474 0.5348783728 H 0.1201610000 0 H6_0 H -1.5788239453 0.8627314956 0.2769677775 H 0.1201610000 0 H5_0 H -1.7341510097 0.9571262453 0.3848776611 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_31 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5588924906 _cell_length_b 8.3693312539 _cell_length_c 11.1506336121 _cell_angle_alpha 65.0345251286 _cell_angle_beta 76.2723111451 _cell_angle_gamma 54.6925648378 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1612756649 0.1650274819 0.8724781442 S2 -0.0456008000 3 C8_0 C 0.2287534630 0.3388643704 0.8370827250 C3 0.4517458000 2 C11_0 C 0.1366436310 0.2222124677 0.7064779023 C3 0.0995224000 2 N0_0 N 0.2620887525 0.3887662909 0.9266620709 N -0.5066723000 2 C9_0 C 0.2386141617 0.4319971999 0.6995703832 C3 -0.4854364000 2 C1_0 C 0.0704328131 0.1194371313 0.6688120165 C4 -0.1639421000 3 C10_0 C 0.1843151077 0.3647068553 0.6274161075 C3 -0.1193350000 2 C2_0 C 0.2835872108 0.2984468093 1.0615420138 C3 0.4659746000 2 H0_0 H 0.2729249917 0.5181796881 0.8896739586 H 0.3325750000 0 C0_0 C 0.3040051003 0.5685785549 0.6400329349 C2 0.5043514000 1 H1_0 H -0.0724811703 0.1569960094 0.7087005504 H 0.0677642000 0 H2_0 H 0.1681348414 -0.0518728841 0.7056869297 H 0.0677642000 0 H3_0 H 0.0630111927 0.1740190662 0.5607680931 H 0.0677642000 0 H8_0 H 0.1834766367 0.4200339329 0.5200051474 H 0.1201610000 0 C3_0 C 0.3072581460 0.3909897719 1.1333736601 C3 -0.3694294000 2 C7_0 C 0.2863821202 0.1120669053 1.1366937293 C3 -0.1393062000 2 N2_0 N 0.3616862585 0.6791711405 0.5901891592 N -0.4826460000 1 N1_0 N 0.3011184161 0.5831738031 1.0706030677 N 0.6580224000 2 C4_0 C 0.3385346668 0.2947133492 1.2709594049 C3 -0.0094750000 2 C6_0 C 0.3135795711 0.0224799130 1.2724759894 C3 -0.1201610000 2 H7_0 H 0.2729728837 0.0318744390 1.0880614160 H 0.1201610000 0 O0_0 O 0.2797157461 0.6736072801 0.9458300640 O1 -0.3770620000 2 O1_0 O 0.3151444517 0.6602479354 1.1387605460 O1 -0.3770620000 2 C5_0 C 0.3413275164 0.1121156967 1.3407064662 C3 -0.1201610000 2 H4_0 H 0.3643998168 0.3665044567 1.3192264692 H 0.1201610000 0 H6_0 H 0.3172179226 -0.1225638517 1.3273287128 H 0.1201610000 0 H5_0 H 0.3668027598 0.0354920424 1.4470056213 H 0.1201610000 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 23.4151531328 _cell_length_b 3.8799144610 _cell_length_c 30.3902103842 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.8388249658 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6760543860 0.2851573612 0.8677288978 S2 -0.0456008000 3 C8_0 C 0.6953143571 0.3620691658 0.8210254016 C3 0.4517458000 2 C11_0 C 0.5949467405 0.4473625115 0.8291193589 C3 0.0995224000 2 N0_0 N 0.7539066833 0.2844384966 0.8232834450 N -0.5066723000 2 C9_0 C 0.6402349661 0.5127864652 0.7770316344 C3 -0.4854364000 2 C1_0 C 0.5480535776 0.4624495493 0.8482728572 C4 -0.1639421000 3 C10_0 C 0.5837503524 0.5576761785 0.7824387015 C3 -0.1193350000 2 C2_0 C 0.8127981865 0.1369979182 0.8611443373 C3 0.4659746000 2 H0_0 H 0.7551188859 0.3333223031 0.7901816165 H 0.3325750000 0 C0_0 C 0.6425831072 0.6094235942 0.7334099544 C2 0.5043514000 1 H1_0 H 0.5357233882 0.2048892601 0.8559060057 H 0.0677642000 0 H2_0 H 0.5011336305 0.5888856187 0.8190995135 H 0.0677642000 0 H3_0 H 0.5702658430 0.6088496445 0.8846155823 H 0.0677642000 0 H8_0 H 0.5366902759 0.6735761629 0.7527036478 H 0.1201610000 0 C3_0 C 0.8645626911 0.0578957032 0.8508345418 C3 -0.3694294000 2 C7_0 C 0.8262701962 0.0567477640 0.9111138980 C3 -0.1393062000 2 N2_0 N 0.6461369171 0.6896358700 0.6977587440 N -0.4826460000 1 N1_0 N 0.8588064824 0.1394688608 0.8025308661 N 0.6580224000 2 C4_0 C 0.9247859452 -0.0993139163 0.8888237938 C3 -0.0094750000 2 C6_0 C 0.8862592936 -0.0951072788 0.9480995335 C3 -0.1201610000 2 H7_0 H 0.7900461771 0.1213575919 0.9218844469 H 0.1201610000 0 O0_0 O 0.9050571116 0.0554306273 0.7957886754 O1 -0.3770620000 2 O1_0 O 0.8073610997 0.2992219252 0.7678189928 O1 -0.3770620000 2 C5_0 C 0.9358914387 -0.1762759551 0.9370782741 C3 -0.1201610000 2 H4_0 H 0.9625800186 -0.1573413636 0.8794470958 H 0.1201610000 0 H6_0 H 0.8947002484 -0.1495265260 0.9862739191 H 0.1201610000 0 H5_0 H 0.9830337522 -0.2962315923 0.9659710039 H 0.1201610000 0 N2_1 N 0.6485865540 -0.0085123321 0.9522050939 N -0.4826460000 1 C0_1 C 0.6456527454 0.1161796709 0.9860847745 C2 0.5043514000 1 C9_1 C 0.6429734190 0.2552411732 1.0276924457 C3 -0.4854364000 2 C8_1 C 0.6987926819 0.4024033007 1.0715081871 C3 0.4517458000 2 C10_1 C 0.5849008584 0.2488848012 1.0315712521 C3 -0.1193350000 2 S0_1 S 0.6784786001 0.5164983074 1.1165922189 S2 -0.0456008000 3 N0_1 N 0.7593883160 0.4425256464 1.0753126492 N -0.5066723000 2 C11_1 C 0.5956405443 0.3793458158 1.0771375557 C3 0.0995224000 2 H8_1 H 0.5366780521 0.1500295222 1.0009589610 H 0.1201610000 0 C2_1 C 0.8191020445 0.5840256031 1.1128673524 C3 0.4659746000 2 H0_1 H 0.7625171095 0.3527665206 1.0444628564 H 0.3325750000 0 C1_1 C 0.5467071639 0.4053037631 1.0942426386 C4 -0.1639421000 3 C3_1 C 0.8755460414 0.5867824083 1.1063431065 C3 -0.3694294000 2 C7_1 C 0.8289885663 0.7325070177 1.1588621539 C3 -0.1393062000 2 H1_1 H 0.4979416344 0.3012180940 1.0639774859 H 0.0677642000 0 H2_1 H 0.5642917973 0.2611598980 1.1302837600 H 0.0677642000 0 H3_1 H 0.5392527267 0.6728566775 1.1018528402 H 0.0677642000 0 N1_1 N 0.8731303227 0.4403768743 1.0620153149 N 0.6580224000 2 C4_1 C 0.9372675554 0.7296317913 1.1445453986 C3 -0.0094750000 2 C6_1 C 0.8900593825 0.8754420919 1.1957325105 C3 -0.1201610000 2 H7_1 H 0.7882046451 0.7376273697 1.1660896813 H 0.1201610000 0 O0_1 O 0.8191379710 0.3027502314 1.0264558052 O1 -0.3770620000 2 O1_1 O 0.9244735586 0.4485776470 1.0593077887 O1 -0.3770620000 2 C5_1 C 0.9448819382 0.8738420630 1.1888640893 C3 -0.1201610000 2 H4_1 H 0.9788464745 0.7235390263 1.1382869915 H 0.1201610000 0 H6_1 H 0.8947480235 0.9906805768 1.2302121566 H 0.1201610000 0 H5_1 H 0.9929832329 0.9853636084 1.2177756710 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 5.1325084842 _cell_length_b 15.4614928642 _cell_length_c 29.9186380905 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7933874685 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0888744771 0.5709578427 -0.8089523278 S2 -0.0456008000 3 C8_0 C -0.1326079121 0.6131226278 -0.8618975235 C3 0.4517458000 2 C11_0 C -0.3433661122 0.4977564139 -0.8148044134 C3 0.0995224000 2 N0_0 N 0.0098095996 0.6774905477 -0.8819272988 N -0.5066723000 2 C9_0 C -0.3397219040 0.5707174893 -0.8832943778 C3 -0.4854364000 2 C1_0 C -0.4112033702 0.4377437088 -0.7775537038 C4 -0.1639421000 3 C10_0 C -0.4569425600 0.5055932188 -0.8559535278 C3 -0.1193350000 2 C2_0 C 0.2047275501 0.7294816968 -0.8660066149 C3 0.4659746000 2 H0_0 H -0.0336030294 0.6918636452 -0.9148852156 H 0.3325750000 0 C0_0 C -0.4242483166 0.5923968158 -0.9265736121 C2 0.5043514000 1 H1_0 H -0.5892670377 0.4022233233 -0.7859908944 H 0.0677642000 0 H2_0 H -0.4470460771 0.4734297581 -0.7464253619 H 0.0677642000 0 H3_0 H -0.2550105337 0.3907235997 -0.7710625226 H 0.0677642000 0 H8_0 H -0.6208958114 0.4663695571 -0.8668754328 H 0.1201610000 0 C3_0 C 0.3393761273 0.7877637496 -0.8954496183 C3 -0.3694294000 2 C7_0 C 0.2868774986 0.7281397187 -0.8209935948 C3 -0.1393062000 2 N2_0 N -0.4941519794 0.6113519183 -0.9625197586 N -0.4826460000 1 N1_0 N 0.2694472641 0.7984031294 -0.9415256495 N 0.6580224000 2 C4_0 C 0.5500577508 0.8376931693 -0.8800425594 C3 -0.0094750000 2 C6_0 C 0.4936836843 0.7780256855 -0.8065521644 C3 -0.1201610000 2 H7_0 H 0.1853275180 0.6886474979 -0.7964504602 H 0.1201610000 0 O0_0 O 0.0670615580 0.7614051803 -0.9562648898 O1 -0.3770620000 2 O1_0 O 0.4071533725 0.8451174579 -0.9660616784 O1 -0.3770620000 2 C5_0 C 0.6284751445 0.8330633875 -0.8360029938 C3 -0.1201610000 2 H4_0 H 0.6489580671 0.8791919342 -0.9040787982 H 0.1201610000 0 H6_0 H 0.5542773824 0.7733626348 -0.7717993579 H 0.1201610000 0 H5_0 H 0.7926719441 0.8711566713 -0.8241061458 H 0.1201610000 0 O0_1 O 0.0407749087 0.5045417585 -0.7088564973 O1 -0.3770620000 2 N1_1 N 0.1770779261 0.5563470711 -0.6871829309 N 0.6580224000 2 O1_1 O 0.3656770163 0.5962943480 -0.7052106415 O1 -0.3770620000 2 C3_1 C 0.1215402432 0.5698906289 -0.6405986920 C3 -0.3694294000 2 C2_1 C 0.2638179819 0.6303802941 -0.6136481929 C3 0.4659746000 2 C4_1 C -0.0815581247 0.5202657841 -0.6220466292 C3 -0.0094750000 2 N0_1 N 0.4552671178 0.6803485118 -0.6324827005 N -0.5066723000 2 C7_1 C 0.1941728326 0.6352631332 -0.5680061761 C3 -0.1393062000 2 C5_1 C -0.1465440727 0.5277588736 -0.5773415063 C3 -0.1201610000 2 H4_1 H -0.1853795998 0.4763608922 -0.6441344855 H 0.1201610000 0 C8_1 C 0.6148529078 0.7428113371 -0.6150132612 C3 0.4517458000 2 H0_1 H 0.4827758123 0.6645775696 -0.6658870907 H 0.3325750000 0 C6_1 C -0.0058253471 0.5856558868 -0.5504270412 C3 -0.1201610000 2 H7_1 H 0.2980267049 0.6779210541 -0.5453790382 H 0.1201610000 0 H5_1 H -0.3041441580 0.4892822148 -0.5631495192 H 0.1201610000 0 S0_1 S 0.6058869220 0.7860994096 -0.5617203542 S2 -0.0456008000 3 C9_1 C 0.8154367139 0.7816036914 -0.6400204797 C3 -0.4854364000 2 H6_1 H -0.0534655657 0.5929803509 -0.5150822731 H 0.1201610000 0 C11_1 C 0.8691542193 0.8541393069 -0.5720887592 C3 0.0995224000 2 C0_1 C 0.8722419358 0.7594625474 -0.6846146768 C2 0.5043514000 1 C10_1 C 0.9577144471 0.8443290651 -0.6149983765 C3 -0.1193350000 2 C1_1 C 0.9715931182 0.9124313192 -0.5366860599 C4 -0.1639421000 3 N2_1 N 0.9207877381 0.7412902274 -0.7217744861 N -0.4826460000 1 H8_1 H 1.1210396348 0.8807438754 -0.6286732737 H 0.1201610000 0 H1_1 H 0.8204109840 0.9563863765 -0.5240439750 H 0.0677642000 0 H2_1 H 1.1319916393 0.9509458048 -0.5505244234 H 0.0677642000 0 H3_1 H 1.0481286610 0.8757949868 -0.5081437460 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_34 _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 15.3461412117 _cell_length_b 13.3948935765 _cell_length_c 22.8609399421 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3897048633 0.6536236733 0.1256597659 S2 -0.0456008000 3 C8_0 C -0.2798254259 0.6645956503 0.1393630925 C3 0.4517458000 2 C11_0 C -0.3755537201 0.6547614066 0.0504491165 C3 0.0995224000 2 N0_0 N -0.2413702072 0.6695785934 0.1932749036 N -0.5066723000 2 C9_0 C -0.2334156811 0.6686260093 0.0863487253 C3 -0.4854364000 2 C1_0 C -0.4539603519 0.6470555203 0.0119664654 C4 -0.1639421000 3 C10_0 C -0.2890896538 0.6624296081 0.0362865647 C3 -0.1193350000 2 C2_0 C -0.2757303330 0.6699949301 0.2486448049 C3 0.4659746000 2 H0_0 H -0.1740158438 0.6758127614 0.1944056793 H 0.3325750000 0 C0_0 C -0.1419315567 0.6776275087 0.0838725231 C2 0.5043514000 1 H1_0 H -0.4450272176 0.6898647346 -0.0284838454 H 0.0677642000 0 H2_0 H -0.5124178153 0.6763565073 0.0337035936 H 0.0677642000 0 H3_0 H -0.4674957415 0.5689601233 -0.0001509653 H 0.0677642000 0 H8_0 H -0.2640548877 0.6625120825 -0.0083229019 H 0.1201610000 0 C3_0 C -0.2190925261 0.6778911856 0.2984102441 C3 -0.3694294000 2 C7_0 C -0.3659945322 0.6634019861 0.2605333245 C3 -0.1393062000 2 N2_0 N -0.0657896181 0.6841671074 0.0826356138 N -0.4826460000 1 N1_0 N -0.1264006091 0.6846984675 0.2932159722 N 0.6580224000 2 C4_0 C -0.2528007340 0.6790122227 0.3556080535 C3 -0.0094750000 2 C6_0 C -0.3976772806 0.6638076296 0.3172146525 C3 -0.1201610000 2 H7_0 H -0.4132307632 0.6591732443 0.2251785963 H 0.1201610000 0 O0_0 O -0.0810067282 0.6929511816 0.3380760959 O1 -0.3770620000 2 O1_0 O -0.0915068097 0.6819598732 0.2427895841 O1 -0.3770620000 2 C5_0 C -0.3412646147 0.6715526387 0.3652777323 C3 -0.1201610000 2 H4_0 H -0.2065619704 0.6865893487 0.3913279176 H 0.1201610000 0 H6_0 H -0.4677160918 0.6593995136 0.3242585143 H 0.1201610000 0 H5_0 H -0.3675889302 0.6726412773 0.4094595797 H 0.1201610000 0 H4_1 H -0.4807283409 0.4197999120 0.1081552467 H 0.1201610000 0 C4_1 C -0.5270287354 0.4238211757 0.1440487496 C3 -0.0094750000 2 C3_1 C -0.4932027513 0.4175340544 0.2011315774 C3 -0.3694294000 2 C5_1 C -0.6154098526 0.4332876974 0.1347170405 C3 -0.1201610000 2 N1_1 N -0.4008591128 0.4061890348 0.2058738383 N 0.6580224000 2 C2_1 C -0.5496733367 0.4211190336 0.2511582259 C3 0.4659746000 2 C6_1 C -0.6718409610 0.4341350245 0.1830458093 C3 -0.1201610000 2 H5_1 H -0.6418155862 0.4383250395 0.0906360269 H 0.1201610000 0 O0_1 O -0.3561269525 0.3977044808 0.1606673949 O1 -0.3770620000 2 O1_1 O -0.3655637864 0.4051810680 0.2561785928 O1 -0.3770620000 2 N0_1 N -0.5153645288 0.4166640989 0.3064114436 N -0.5066723000 2 C7_1 C -0.6400480046 0.4281211673 0.2395613118 C3 -0.1393062000 2 H6_1 H -0.7419518709 0.4384316615 0.1763107711 H 0.1201610000 0 C8_1 C -0.5540695849 0.4162644928 0.3603768173 C3 0.4517458000 2 H0_1 H -0.4480076135 0.4109237271 0.3051758282 H 0.3325750000 0 H7_1 H -0.6871889871 0.4279800833 0.2750436937 H 0.1201610000 0 S0_1 S -0.6639329821 0.4249791455 0.3744040750 S2 -0.0456008000 3 C9_1 C -0.5077931616 0.4080106984 0.4132745970 C3 -0.4854364000 2 C11_1 C -0.6499728003 0.4178407008 0.4495559070 C3 0.0995224000 2 C0_1 C -0.4164037045 0.3993248734 0.4155619501 C2 0.5043514000 1 C10_1 C -0.5634768500 0.4091743401 0.4634353503 C3 -0.1193350000 2 C1_1 C -0.7285898530 0.4186620405 0.4881174579 C4 -0.1639421000 3 N2_1 N -0.3402534175 0.3926521044 0.4167904619 N -0.4826460000 1 H8_1 H -0.5383796179 0.4023472417 0.5078145472 H 0.1201610000 0 H1_1 H -0.7162799924 0.4630879164 0.5276185045 H 0.0677642000 0 H2_1 H -0.7851210762 0.4508314703 0.4655573762 H 0.0677642000 0 H3_1 H -0.7463832951 0.3423639544 0.5013517435 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_35 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.8151209453 _cell_length_b 18.6088628709 _cell_length_c 8.9611635491 _cell_angle_alpha 90.0000000000 _cell_angle_beta 125.1742379854 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6414185985 0.9895910063 -0.3635261282 S2 -0.0456008000 3 C8_0 C -0.8144667637 0.9776715521 -0.5930475734 C3 0.4517458000 2 C11_0 C -0.7355345096 1.0701363498 -0.3536334547 C3 0.0995224000 2 N0_0 N -0.8415146002 0.9189862247 -0.6981937605 N -0.5066723000 2 C9_0 C -0.9390903417 1.0355595665 -0.6590361793 C3 -0.4854364000 2 C1_0 C -0.6454967301 1.1117112281 -0.1805817854 C4 -0.1639421000 3 C10_0 C -0.8923280897 1.0872254923 -0.5209847692 C3 -0.1193350000 2 C2_0 C -0.7269417879 0.8635518901 -0.6721957505 C3 0.4659746000 2 H0_0 H -0.9676593766 0.9157471735 -0.8246148461 H 0.3325750000 0 C0_0 C -1.0957605109 1.0389950233 -0.8413568158 C2 0.5043514000 1 H1_0 H -0.5034588706 1.1276586475 -0.1296029112 H 0.0677642000 0 H2_0 H -0.6371297487 1.0804567457 -0.0719568585 H 0.0677642000 0 H3_0 H -0.7276252874 1.1602415851 -0.2062071769 H 0.0677642000 0 H8_0 H -0.9720938866 1.1358611310 -0.5452815996 H 0.1201610000 0 C3_0 C -0.7916175784 0.8079205230 -0.8070706718 C3 -0.3694294000 2 C7_0 C -0.5419075082 0.8577288243 -0.5163908638 C3 -0.1393062000 2 N2_0 N -1.2258372799 1.0396724060 -0.9935335858 N -0.4826460000 1 N1_0 N -0.9751190289 0.8068030317 -0.9717724197 N 0.6580224000 2 C4_0 C -0.6730190234 0.7516897674 -0.7834404074 C3 -0.0094750000 2 C6_0 C -0.4282772284 0.8015720684 -0.4955941424 C3 -0.1201610000 2 H7_0 H -0.4842154399 0.8989363429 -0.4111826354 H 0.1201610000 0 O0_0 O -1.0889933885 0.8561464264 -1.0022113752 O1 -0.3770620000 2 O1_0 O -1.0210846739 0.7569070956 -1.0840557288 O1 -0.3770620000 2 C5_0 C -0.4927780051 0.7481357926 -0.6301019131 C3 -0.1201610000 2 H4_0 H -0.7276466788 0.7118074546 -0.8912792920 H 0.1201610000 0 H6_0 H -0.2870597728 0.7992878127 -0.3721940043 H 0.1201610000 0 H5_0 H -0.4012615083 0.7050047557 -0.6147336348 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_36 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.0204028776 _cell_length_b 4.1570006326 _cell_length_c 35.7317896498 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.6601263857 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6169736728 0.2654855966 0.2278178728 S2 -0.0456008000 3 C8_0 C -0.7028844626 0.4848841220 0.2332010837 C3 0.4517458000 2 C11_0 C -0.6603383775 0.2172443832 0.2827470998 C3 0.0995224000 2 N0_0 N -0.7032363560 0.6059338003 0.1971140222 N -0.5066723000 2 C9_0 C -0.7630061164 0.5206893450 0.2765318662 C3 -0.4854364000 2 C1_0 C -0.6126827948 0.0402003926 0.3006274176 C4 -0.1639421000 3 C10_0 C -0.7382355628 0.3645552711 0.3043881008 C3 -0.1193350000 2 C2_0 C -0.7663114166 0.5718649559 0.1864768202 C3 0.4659746000 2 H0_0 H -0.6500986563 0.7241344046 0.1743065857 H 0.3325750000 0 C0_0 C -0.8373533867 0.7073373884 0.2906059426 C2 0.5043514000 1 H1_0 H -0.5821761479 -0.1776523693 0.2820574754 H 0.0677642000 0 H2_0 H -0.6565537973 -0.0331202219 0.3337549715 H 0.0677642000 0 H3_0 H -0.5628928614 0.1904029595 0.3010818135 H 0.0677642000 0 H8_0 H -0.7763876709 0.3655367352 0.3392163435 H 0.1201610000 0 C3_0 C -0.7600321934 0.7163499778 0.1486204175 C3 -0.3694294000 2 C7_0 C -0.8401954840 0.3870193612 0.2119789187 C3 -0.1393062000 2 N2_0 N -0.8981365121 0.8663727857 0.3016231997 N -0.4826460000 1 N1_0 N -0.6899563298 0.9157178019 0.1207405049 N 0.6580224000 2 C4_0 C -0.8245857040 0.6728524362 0.1377124645 C3 -0.0094750000 2 C6_0 C -0.9034073412 0.3523443461 0.2010125028 C3 -0.1201610000 2 H7_0 H -0.8467208999 0.2668343504 0.2404918503 H 0.1201610000 0 O0_0 O -0.6884616045 1.0405420748 0.0885230139 O1 -0.3770620000 2 O1_0 O -0.6306305024 0.9653243684 0.1293492986 O1 -0.3770620000 2 C5_0 C -0.8962262021 0.4950520090 0.1636513311 C3 -0.1201610000 2 H4_0 H -0.8160812989 0.7881488556 0.1085449690 H 0.1201610000 0 H6_0 H -0.9593479657 0.2075514360 0.2214193480 H 0.1201610000 0 H5_0 H -0.9475015661 0.4658849994 0.1561394819 H 0.1201610000 0 O1_1 O -0.4976691365 0.7339457304 0.1495608962 O1 -0.3770620000 2 N1_1 N -0.4292436330 0.7963137203 0.1166775903 N 0.6580224000 2 O0_1 O -0.3744071178 0.9789390687 0.1182111126 O1 -0.3770620000 2 C3_1 C -0.4124287606 0.6624613554 0.0762177846 C3 -0.3694294000 2 C2_1 C -0.3353727663 0.7258884311 0.0369699079 C3 0.4659746000 2 C4_1 C -0.4766736466 0.4696803997 0.0765482418 C3 -0.0094750000 2 N0_1 N -0.2722221733 0.9065496310 0.0375325117 N -0.5066723000 2 C7_1 C -0.3293276357 0.5944958414 -0.0008559801 C3 -0.1393062000 2 C5_1 C -0.4680134641 0.3413517627 0.0389699558 C3 -0.1201610000 2 H4_1 H -0.5332712882 0.4216678959 0.1070372840 H 0.1201610000 0 C8_1 C -0.1919248400 0.9853327435 0.0061175775 C3 0.4517458000 2 H0_1 H -0.2903789609 0.9842222621 0.0684992986 H 0.3325750000 0 C6_1 C -0.3939460091 0.4078516320 0.0001274024 C3 -0.1201610000 2 H7_1 H -0.2738916466 0.6432650684 -0.0318119032 H 0.1201610000 0 H5_1 H -0.5186621440 0.1917252707 0.0400954039 H 0.1201610000 0 S0_1 S -0.1443547004 0.8881949709 -0.0478311389 S2 -0.0456008000 3 C9_1 C -0.1346164676 1.1605314272 0.0142542830 C3 -0.4854364000 2 H6_1 H -0.3857841407 0.3104900814 -0.0299612950 H 0.1201610000 0 C11_1 C -0.0486852095 1.0729037932 -0.0596030280 C3 0.0995224000 2 C0_1 C -0.1566165761 1.2846555109 0.0551197104 C2 0.5043514000 1 C10_1 C -0.0538302815 1.2051892300 -0.0234152117 C3 -0.1193350000 2 C1_1 C 0.0247732651 1.0703726125 -0.1041186836 C4 -0.1639421000 3 N2_1 N -0.1758064941 1.3933355511 0.0889482348 N -0.4826460000 1 H8_1 H -0.0009935708 1.3330451360 -0.0236715259 H 0.1201610000 0 H1_1 H 0.0757552256 1.2222541637 -0.1053642672 H 0.0677642000 0 H2_1 H 0.0080073576 1.1620225095 -0.1278645304 H 0.0677642000 0 H3_1 H 0.0506374676 0.8270288067 -0.1143123401 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_37 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.2148535226 _cell_length_b 8.1985114664 _cell_length_c 21.7668757400 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.5862748322 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0345830712 1.2571329368 -0.4534940427 S2 -0.0456008000 3 C8_0 C -0.1354051200 1.1246257205 -0.4698426815 C3 0.4517458000 2 C11_0 C -0.0279997278 1.2941904094 -0.3733480330 C3 0.0995224000 2 N0_0 N -0.1855228143 1.0427194602 -0.5275780722 N -0.5066723000 2 C9_0 C -0.1629280812 1.1109900861 -0.4143165124 C3 -0.4854364000 2 C1_0 C 0.0501927174 1.4062379741 -0.3291642393 C4 -0.1639421000 3 C10_0 C -0.1009063506 1.2082581545 -0.3601170730 C3 -0.1193350000 2 C2_0 C -0.1740715933 1.0410711292 -0.5872947875 C3 0.4659746000 2 H0_0 H -0.2463346172 0.9707874291 -0.5287839199 H 0.3325750000 0 C0_0 C -0.2450818603 1.0147448514 -0.4146317940 C2 0.5043514000 1 H1_0 H 0.0523006139 1.5225146803 -0.3535371740 H 0.0677642000 0 H2_0 H 0.1262075250 1.3526913753 -0.3140430922 H 0.0677642000 0 H3_0 H 0.0336559361 1.4327982029 -0.2848080503 H 0.0677642000 0 H8_0 H -0.1110314770 1.2141181701 -0.3129813456 H 0.1201610000 0 C3_0 C -0.2441419396 0.9516550239 -0.6415671661 C3 -0.3694294000 2 C7_0 C -0.0952640684 1.1239238196 -0.5993995440 C3 -0.1393062000 2 N2_0 N -0.3144556620 0.9344237569 -0.4168880763 N -0.4826460000 1 N1_0 N -0.3287940523 0.8648743457 -0.6368599647 N 0.6580224000 2 C4_0 C -0.2334021519 0.9475812711 -0.7032484296 C3 -0.0094750000 2 C6_0 C -0.0862069504 1.1187349414 -0.6605516184 C3 -0.1201610000 2 H7_0 H -0.0391979684 1.1924968602 -0.5600505314 H 0.1201610000 0 O0_0 O -0.3415393408 0.8596699608 -0.5822795047 O1 -0.3770620000 2 O1_0 O -0.3893171639 0.7965287306 -0.6871574715 O1 -0.3770620000 2 C5_0 C -0.1556990937 1.0306404682 -0.7131516082 C3 -0.1201610000 2 H4_0 H -0.2884276204 0.8773064400 -0.7425055909 H 0.1201610000 0 H6_0 H -0.0236471043 1.1830612825 -0.6674705056 H 0.1201610000 0 H5_0 H -0.1485360390 1.0298532110 -0.7612431732 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_38 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.9508586622 _cell_length_b 3.9258237634 _cell_length_c 38.4402265778 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.9996923802 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8053314240 0.1631426483 -0.6612614772 S2 -0.0456008000 3 C8_0 C 0.6956468432 0.1926782618 -0.6513499229 C3 0.4517458000 2 C11_0 C 0.8096982496 0.3531737971 -0.7024253968 C3 0.0995224000 2 N0_0 N 0.6436065695 0.0861912477 -0.6211190743 N -0.5066723000 2 C9_0 C 0.6639833513 0.3496454459 -0.6792454764 C3 -0.4854364000 2 C1_0 C 0.8926679056 0.4112559789 -0.7262842580 C4 -0.1639421000 3 C10_0 C 0.7298517986 0.4381505254 -0.7079418293 C3 -0.1193350000 2 C2_0 C 0.6600941420 -0.0799301304 -0.5916624764 C3 0.4659746000 2 H0_0 H 0.5789879878 0.1350108873 -0.6191999330 H 0.3325750000 0 C0_0 C 0.5769017268 0.4160529603 -0.6783143892 C2 0.5043514000 1 H1_0 H 0.9261125933 0.1712584199 -0.7340328265 H 0.0677642000 0 H2_0 H 0.9355490753 0.5682669184 -0.7134468077 H 0.0677642000 0 H3_0 H 0.8814387583 0.5414819008 -0.7503235207 H 0.0677642000 0 H8_0 H 0.7178618833 0.5651889200 -0.7317408038 H 0.1201610000 0 C3_0 C 0.5915941114 -0.1600399240 -0.5633916415 C3 -0.3694294000 2 C7_0 C 0.7426048844 -0.1813206959 -0.5872280986 C3 -0.1393062000 2 N2_0 N 0.5043794708 0.4724095662 -0.6772969865 N -0.4826460000 1 N1_0 N 0.5044381126 -0.0758903989 -0.5643777151 N 0.6580224000 2 C4_0 C 0.6076198427 -0.3249149149 -0.5327839529 C3 -0.0094750000 2 C6_0 C 0.7568152637 -0.3474162530 -0.5570019880 C3 -0.1201610000 2 H7_0 H 0.7970801855 -0.1303276008 -0.6077850047 H 0.1201610000 0 O0_0 O 0.4863755339 0.0881767931 -0.5905216392 O1 -0.3770620000 2 O1_0 O 0.4478834318 -0.1646793199 -0.5394059726 O1 -0.3770620000 2 C5_0 C 0.6891353388 -0.4187322426 -0.5293971793 C3 -0.1201610000 2 H4_0 H 0.5544022105 -0.3741113153 -0.5116776212 H 0.1201610000 0 H6_0 H 0.8216823888 -0.4215052483 -0.5549389399 H 0.1201610000 0 H5_0 H 0.6998822714 -0.5464505947 -0.5054469789 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_39 _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 37.8784620786 _cell_length_b 3.9186525167 _cell_length_c 15.9937371225 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2007462481 0.8400564276 0.5600249829 S2 -0.0456008000 3 C8_0 C 0.2110323742 0.7759427382 0.6640643845 C3 0.4517458000 2 C11_0 C 0.1589832142 0.6613129474 0.5708457573 C3 0.0995224000 2 N0_0 N 0.2415097891 0.8660308936 0.7048346990 N -0.5066723000 2 C9_0 C 0.1828543958 0.6143684897 0.7052056008 C3 -0.4854364000 2 C1_0 C 0.1341387940 0.6401120977 0.4989285575 C4 -0.1639421000 3 C10_0 C 0.1535408279 0.5540056169 0.6511236248 C3 -0.1193350000 2 C2_0 C 0.2715808665 1.0263683968 0.6783119048 C3 0.4659746000 2 H0_0 H 0.2426222477 0.8143202098 0.7684773781 H 0.3325750000 0 C0_0 C 0.1845272098 0.5138317449 0.7896282725 C2 0.5043514000 1 H1_0 H 0.1251436009 0.8950034537 0.4801493583 H 0.0677642000 0 H2_0 H 0.1108546718 0.4916147494 0.5174594409 H 0.0677642000 0 H3_0 H 0.1465156664 0.5205675350 0.4442309182 H 0.0677642000 0 H8_0 H 0.1291426225 0.4330162790 0.6709750010 H 0.1201610000 0 C3_0 C 0.2992630190 1.1014852825 0.7368104381 C3 -0.3694294000 2 C7_0 C 0.2773749290 1.1257662586 0.5944052917 C3 -0.1393062000 2 N2_0 N 0.1865140259 0.4242128268 0.8593476941 N -0.4826460000 1 N1_0 N 0.2972422339 1.0106327893 0.8235109399 N 0.6580224000 2 C4_0 C 0.3304053872 1.2648078400 0.7105061219 C3 -0.0094750000 2 C6_0 C 0.3082143161 1.2862477225 0.5698613557 C3 -0.1201610000 2 H7_0 H 0.2575189155 1.0735140775 0.5470173557 H 0.1201610000 0 O0_0 O 0.3222502413 1.0860371513 0.8709176246 O1 -0.3770620000 2 O1_0 O 0.2703753570 0.8526629687 0.8504298606 O1 -0.3770620000 2 C5_0 C 0.3351561584 1.3556408403 0.6279234578 C3 -0.1201610000 2 H4_0 H 0.3504432411 1.3169758079 0.7575163815 H 0.1201610000 0 H6_0 H 0.3112210065 1.3565894505 0.5042374598 H 0.1201610000 0 H5_0 H 0.3595293290 1.4793896118 0.6083649738 H 0.1201610000 0 H8_1 H 0.1220694698 1.0878281860 0.7780324450 H 0.1201610000 0 C10_1 C 0.0978114058 0.9655138711 0.7983397787 C3 -0.1193350000 2 C9_1 C 0.0685454132 0.8995410702 0.7444917085 C3 -0.4854364000 2 C11_1 C 0.0925280702 0.8623804150 0.8790208752 C3 0.0995224000 2 C0_1 C 0.0666417913 0.9974084812 0.6597959922 C2 0.5043514000 1 C8_1 C 0.0405569164 0.7372327750 0.7862274792 C3 0.4517458000 2 S0_1 S 0.0509834856 0.6795146823 0.8904911357 S2 -0.0456008000 3 C1_1 C 0.1171785011 0.8952847907 0.9510767745 C4 -0.1639421000 3 N2_1 N 0.0644074324 1.0852190124 0.5899440492 N -0.4826460000 1 N0_1 N 0.0100740428 0.6444171591 0.7459052881 N -0.5066723000 2 H1_1 H 0.1048548896 1.0316753427 1.0035294056 H 0.0677642000 0 H2_1 H 0.1407998148 1.0341013168 0.9307051002 H 0.0677642000 0 H3_1 H 0.1256014598 0.6443830730 0.9740710169 H 0.0677642000 0 C2_1 C -0.0197413317 0.4800864208 0.7725026412 C3 0.4659746000 2 H0_1 H 0.0084733129 0.7032807702 0.6826725869 H 0.3325750000 0 C3_1 C -0.0481805237 0.4199106941 0.7150185403 C3 -0.3694294000 2 C7_1 C -0.0245614198 0.3630390018 0.8554257297 C3 -0.1393062000 2 N1_1 N -0.0475073847 0.5375523654 0.6300867338 N 0.6580224000 2 C4_1 C -0.0789155193 0.2487837025 0.7410723799 C3 -0.0094750000 2 C6_1 C -0.0550950230 0.1967668214 0.8798614394 C3 -0.1201610000 2 H7_1 H -0.0040132985 0.4025390487 0.9018958937 H 0.1201610000 0 O0_1 O -0.0202789353 0.6871122689 0.6023104289 O1 -0.3770620000 2 O1_1 O -0.0740911447 0.4936993894 0.5851457468 O1 -0.3770620000 2 C5_1 C -0.0826057612 0.1381576822 0.8225282034 C3 -0.1201610000 2 H4_1 H -0.0994681423 0.2056179333 0.6947618806 H 0.1201610000 0 H6_1 H -0.0574639589 0.1102611432 0.9444966691 H 0.1201610000 0 H5_1 H -0.1065495957 0.0060737526 0.8418364369 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_40 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.1906239475 _cell_length_b 3.9379300973 _cell_length_c 29.7033130492 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.1813850703 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8206310439 0.8139663289 0.9070603682 S2 -0.0456008000 3 C8_0 C -0.8008452273 0.6787173850 0.8517516221 C3 0.4517458000 2 C11_0 C -0.9024443630 0.6710844287 0.9093308807 C3 0.0995224000 2 N0_0 N -0.7417757438 0.7223343241 0.8245034954 N -0.5066723000 2 C9_0 C -0.8560779757 0.5192850432 0.8362034808 C3 -0.4854364000 2 C1_0 C -0.9504053533 0.7130949711 0.9511215216 C4 -0.1639421000 3 C10_0 C -0.9133659220 0.5210381720 0.8693356708 C3 -0.1193350000 2 C2_0 C -0.6829233087 0.8737334877 0.8318306958 C3 0.4659746000 2 H0_0 H -0.7404355956 0.6416705066 0.7911271426 H 0.3325750000 0 C0_0 C -0.8532150444 0.3661132120 0.7932119409 C2 0.5043514000 1 H1_0 H -0.9312772604 0.5928670710 0.9803378472 H 0.0677642000 0 H2_0 H -0.9981230029 0.5936995572 0.9460812026 H 0.0677642000 0 H3_0 H -0.9595725471 0.9816657779 0.9596773000 H 0.0677642000 0 H8_0 H -0.9609229665 0.4094551748 0.8636850192 H 0.1201610000 0 C3_0 C -0.6301657673 0.9068510863 0.7951667201 C3 -0.3694294000 2 C7_0 C -0.6703100924 1.0013167279 0.8744576821 C3 -0.1393062000 2 N2_0 N -0.8499032795 0.2326689086 0.7577372475 N -0.4826460000 1 N1_0 N -0.6344196657 0.7690759115 0.7508781796 N 0.6580224000 2 C4_0 C -0.5701637139 1.0701447021 0.8017096647 C3 -0.0094750000 2 C6_0 C -0.6108241721 1.1616432178 0.8801199790 C3 -0.1201610000 2 H7_0 H -0.7069399417 0.9694728358 0.9040800357 H 0.1201610000 0 O0_0 O -0.6873074548 0.6191419399 0.7427064462 O1 -0.3770620000 2 O1_0 O -0.5855107836 0.7944941332 0.7211736820 O1 -0.3770620000 2 C5_0 C -0.5604469222 1.2005483407 0.8435693177 C3 -0.1201610000 2 H4_0 H -0.5316000745 1.0909207826 0.7730285002 H 0.1201610000 0 H6_0 H -0.6034821212 1.2569598080 0.9136238303 H 0.1201610000 0 H5_0 H -0.5139703256 1.3300271003 0.8478454505 H 0.1201610000 0 N2_1 N -0.8523153928 1.1959340117 1.0071358093 N -0.4826460000 1 C0_1 C -0.8568127705 1.0717805797 1.0432355640 C2 0.5043514000 1 C9_1 C -0.8601208829 0.9277595737 1.0867891677 C3 -0.4854364000 2 C8_1 C -0.8053550437 0.7646938125 1.1024747897 C3 0.4517458000 2 C10_1 C -0.9169170221 0.9387118267 1.1203116547 C3 -0.1193350000 2 S0_1 S -0.8249568958 0.6393314975 1.1581633270 S2 -0.0456008000 3 N0_1 N -0.7464841052 0.7150132289 1.0752850625 N -0.5066723000 2 C11_1 C -0.9060797815 0.7919690031 1.1605531058 C3 0.0995224000 2 H8_1 H -0.9638894287 1.0572315715 1.1146622623 H 0.1201610000 0 C2_1 C -0.6878520177 0.5624428389 1.0828637438 C3 0.4659746000 2 H0_1 H -0.7443966808 0.8004201856 1.0420642930 H 0.3325750000 0 C1_1 C -0.9536954064 0.7533280515 1.2025623598 C4 -0.1639421000 3 C3_1 C -0.6340737895 0.5394304139 1.0467404381 C3 -0.3694294000 2 C7_1 C -0.6765512793 0.4223072553 1.1250964422 C3 -0.1393062000 2 H1_1 H -0.9655407504 0.4852780700 1.2099118324 H 0.0677642000 0 H2_1 H -0.9328993815 0.8576257721 1.2321187415 H 0.0677642000 0 H3_1 H -1.0003120989 0.8877698446 1.1986698793 H 0.0677642000 0 N1_1 N -0.6377201494 0.6808676613 1.0025625646 N 0.6580224000 2 C4_1 C -0.5736818447 0.3823961852 1.0537739568 C3 -0.0094750000 2 C6_1 C -0.6166392517 0.2680684162 1.1312590614 C3 -0.1201610000 2 H7_1 H -0.7151106382 0.4354636297 1.1538793959 H 0.1201610000 0 O0_1 O -0.6905361025 0.8307075629 0.9942522952 O1 -0.3770620000 2 O1_1 O -0.5884534413 0.6577904649 0.9731011200 O1 -0.3770620000 2 C5_1 C -0.5645846279 0.2479546486 1.0955107340 C3 -0.1201610000 2 H4_1 H -0.5341795406 0.3695489119 1.0256308852 H 0.1201610000 0 H6_1 H -0.6105283779 0.1600848319 1.1642984819 H 0.1201610000 0 H5_1 H -0.5174316667 0.1274213961 1.1002744581 H 0.1201610000 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 80.2445963823 _cell_length_b 3.8696276218 _cell_length_c 15.0961990814 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.1810077044 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3301446067 0.0657233678 -0.0122242060 S2 -0.0456008000 3 C8_0 C -0.3252215681 -0.0544063538 -0.1187277044 C3 0.4517458000 2 C11_0 C -0.3506329458 -0.0745621258 -0.0247866443 C3 0.0995224000 2 N0_0 N -0.3103556970 -0.0082834384 -0.1602340748 N -0.5066723000 2 C9_0 C -0.3391166136 -0.2042257989 -0.1618502257 C3 -0.4854364000 2 C1_0 C -0.3625210104 -0.0434687956 0.0493304966 C4 -0.1639421000 3 C10_0 C -0.3534351061 -0.2111600324 -0.1073576180 C3 -0.1193350000 2 C2_0 C -0.2955204348 0.1324859355 -0.1317835066 C3 0.4659746000 2 H0_0 H -0.3099840397 -0.0775782450 -0.2265760979 H 0.3325750000 0 C0_0 C -0.3384453957 -0.3378699399 -0.2483816213 C2 0.5043514000 1 H1_0 H -0.3650709561 0.2274657968 0.0659763022 H 0.0677642000 0 H2_0 H -0.3574766319 -0.1680565802 0.1094899242 H 0.0677642000 0 H3_0 H -0.3743599748 -0.1685979473 0.0306381587 H 0.0677642000 0 H8_0 H -0.3653519373 -0.3193787673 -0.1288143221 H 0.1201610000 0 C3_0 C -0.2822810474 0.1808417999 -0.1930954155 C3 -0.3694294000 2 C7_0 C -0.2923335308 0.2356094225 -0.0432909709 C3 -0.1393062000 2 N2_0 N -0.3375178375 -0.4528070135 -0.3199470776 N -0.4826460000 1 N1_0 N -0.2835006677 0.0735040203 -0.2839017257 N 0.6580224000 2 C4_0 C -0.2671277298 0.3325304914 -0.1654716660 C3 -0.0094750000 2 C6_0 C -0.2772907276 0.3833570463 -0.0175361143 C3 -0.1201610000 2 H7_0 H -0.3015588093 0.1923016807 0.0072728100 H 0.1201610000 0 O0_0 O -0.2716086808 0.1310844292 -0.3338043382 O1 -0.3770620000 2 O1_0 O -0.2965030250 -0.0816481360 -0.3117916717 O1 -0.3770620000 2 C5_0 C -0.2645827190 0.4351445028 -0.0787316188 C3 -0.1201610000 2 H4_0 H -0.2574497409 0.3650536409 -0.2140755614 H 0.1201610000 0 H6_0 H -0.2754247790 0.4574766977 0.0515655504 H 0.1201610000 0 H5_0 H -0.2527326176 0.5505516722 -0.0587812562 H 0.1201610000 0 H8_1 H -0.3834168257 0.1828486069 -0.0942451300 H 0.1201610000 0 C10_1 C -0.3953231419 0.2910141442 -0.1159019085 C3 -0.1193350000 2 C9_1 C -0.4096435929 0.2996668357 -0.0614314860 C3 -0.4854364000 2 C11_1 C -0.3981031393 0.4257779250 -0.1986821205 C3 0.0995224000 2 C0_1 C -0.4103242608 0.1662411787 0.0251208076 C2 0.5043514000 1 C8_1 C -0.4235353303 0.4485155802 -0.1048383856 C3 0.4517458000 2 S0_1 S -0.4185857281 0.5661805232 -0.2114828238 S2 -0.0456008000 3 C1_1 C -0.3861997996 0.4553229736 -0.2727682142 C4 -0.1639421000 3 N2_1 N -0.4112328684 0.0510311205 0.0966651477 N -0.4826460000 1 N0_1 N -0.4385044520 0.4894929335 -0.0640540382 N -0.5066723000 2 H1_1 H -0.3743771081 0.3299464809 -0.2538850150 H 0.0677642000 0 H2_1 H -0.3836193635 0.7258922629 -0.2896602653 H 0.0677642000 0 H3_1 H -0.3912421032 0.3300362486 -0.3328334357 H 0.0677642000 0 C2_1 C -0.4534071215 0.6266670225 -0.0926834895 C3 0.4659746000 2 H0_1 H -0.4391153222 0.4064026496 0.0011826356 H 0.3325750000 0 C3_1 C -0.4671224793 0.6450378777 -0.0333401638 C3 -0.3694294000 2 C7_1 C -0.4562435865 0.7551956405 -0.1792998042 C3 -0.1393062000 2 N1_1 N -0.4661715857 0.5209477505 0.0562621151 N 0.6580224000 2 C4_1 C -0.4825128428 0.7830810179 -0.0617199547 C3 -0.0094750000 2 C6_1 C -0.4714608781 0.8949064343 -0.2053239662 C3 -0.1201610000 2 H7_1 H -0.4464885382 0.7425964925 -0.2281034202 H 0.1201610000 0 O0_1 O -0.4529679042 0.3731925125 0.0841956127 O1 -0.3770620000 2 O1_1 O -0.4784242097 0.5580143408 0.1049228240 O1 -0.3770620000 2 C5_1 C -0.4847871469 0.9095416895 -0.1465880353 C3 -0.1201610000 2 H4_1 H -0.4925625968 0.7825082107 -0.0146412473 H 0.1201610000 0 H6_1 H -0.4729485566 0.9909548886 -0.2728556406 H 0.1201610000 0 H5_1 H -0.4967905519 1.0176375687 -0.1667958573 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_42 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8547524207 _cell_length_b 10.0446518384 _cell_length_c 16.7047161098 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.8333859060 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1602521411 0.6395546079 -0.6089710164 S2 -0.0456008000 3 C8_0 C -0.2037382561 0.6453994698 -0.4980722542 C3 0.4517458000 2 C11_0 C -0.0861217043 0.8046367699 -0.6281711612 C3 0.0995224000 2 N0_0 N -0.2666273275 0.5435449565 -0.4371893032 N -0.5066723000 2 C9_0 C -0.1630280814 0.7732817881 -0.4770383903 C3 -0.4854364000 2 C1_0 C -0.0244528260 0.8670154774 -0.7175063973 C4 -0.1639421000 3 C10_0 C -0.0962744562 0.8613173161 -0.5518666992 C3 -0.1193350000 2 C2_0 C -0.3054989971 0.4121849296 -0.4445417467 C3 0.4659746000 2 H0_0 H -0.2862067919 0.5652528581 -0.3729806870 H 0.3325750000 0 C0_0 C -0.1793559965 0.8094206838 -0.3923721724 C2 0.5043514000 1 H1_0 H 0.0598906202 0.7980784239 -0.7713445398 H 0.0677642000 0 H2_0 H 0.0617041020 0.9551566819 -0.7217053555 H 0.0677642000 0 H3_0 H -0.1464345237 0.8985777508 -0.7284699285 H 0.0677642000 0 H8_0 H -0.0562636386 0.9640999600 -0.5490978082 H 0.1201610000 0 C3_0 C -0.3524530357 0.3233184747 -0.3703993952 C3 -0.3694294000 2 C7_0 C -0.3018359484 0.3563941670 -0.5229940871 C3 -0.1393062000 2 N2_0 N -0.1901500584 0.8410056857 -0.3227529624 N -0.4826460000 1 N1_0 N -0.3570197088 0.3647029016 -0.2873859721 N 0.6580224000 2 C4_0 C -0.3949920568 0.1891733459 -0.3763399241 C3 -0.0094750000 2 C6_0 C -0.3452319853 0.2236617775 -0.5274456230 C3 -0.1201610000 2 H7_0 H -0.2677435193 0.4186898032 -0.5812629564 H 0.1201610000 0 O0_0 O -0.3397605998 0.4876826192 -0.2748939885 O1 -0.3770620000 2 O1_0 O -0.3777798102 0.2805688868 -0.2291482678 O1 -0.3770620000 2 C5_0 C -0.3939119453 0.1392861317 -0.4535636073 C3 -0.1201610000 2 H4_0 H -0.4308027637 0.1262363598 -0.3182319873 H 0.1201610000 0 H6_0 H -0.3430709408 0.1865170700 -0.5892934290 H 0.1201610000 0 H5_0 H -0.4301007086 0.0353862104 -0.4563181864 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_43 _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 30.2423967023 _cell_length_b 3.9184541344 _cell_length_c 19.9158128275 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4551091724 0.3607238777 0.2037566827 S2 -0.0456008000 3 C8_0 C 0.4007101502 0.2701213798 0.2229866532 C3 0.4517458000 2 C11_0 C 0.4504104779 0.1923589085 0.1232210254 C3 0.0995224000 2 N0_0 N 0.3785605854 0.3408058565 0.2814671973 N -0.5066723000 2 C9_0 C 0.3799291464 0.1081431691 0.1685789912 C3 -0.4854364000 2 C1_0 C 0.4887558380 0.1911973014 0.0762710011 C4 -0.1639421000 3 C10_0 C 0.4087454747 0.0671001577 0.1124525537 C3 -0.1193350000 2 C2_0 C 0.3913737861 0.4961365927 0.3397810505 C3 0.4659746000 2 H0_0 H 0.3455955577 0.2674155884 0.2835399849 H 0.3325750000 0 C0_0 C 0.3358316849 -0.0049923155 0.1718824214 C2 0.5043514000 1 H1_0 H 0.5171316441 0.0580656662 0.0985836943 H 0.0677642000 0 H2_0 H 0.4995889973 0.4507823016 0.0636953336 H 0.0677642000 0 H3_0 H 0.4792362744 0.0614727768 0.0296298175 H 0.0677642000 0 H8_0 H 0.3988172779 -0.0582486642 0.0661012604 H 0.1201610000 0 C3_0 C 0.3602592747 0.5364529357 0.3936629985 C3 -0.3694294000 2 C7_0 C 0.4345235530 0.6238375787 0.3508049803 C3 -0.1393062000 2 N2_0 N 0.2992366666 -0.0998017941 0.1770174602 N -0.4826460000 1 N1_0 N 0.3157571215 0.4121452553 0.3903007577 N 0.6580224000 2 C4_0 C 0.3728239372 0.6962133430 0.4539482596 C3 -0.0094750000 2 C6_0 C 0.4461339620 0.7806009032 0.4104800541 C3 -0.1201610000 2 H7_0 H 0.4596184552 0.6000273791 0.3120006356 H 0.1201610000 0 O0_0 O 0.3025813656 0.2586302763 0.3379416788 O1 -0.3770620000 2 O1_0 O 0.2907420159 0.4539927436 0.4395473547 O1 -0.3770620000 2 C5_0 C 0.4152686464 0.8171388576 0.4628021756 C3 -0.1201610000 2 H4_0 H 0.3478816935 0.7213016950 0.4929683484 H 0.1201610000 0 H6_0 H 0.4796383544 0.8785324619 0.4160711012 H 0.1201610000 0 H5_0 H 0.4245627741 0.9415404112 0.5096054621 H 0.1201610000 0 N2_1 N 0.5529983326 0.6348867507 0.1783552203 N -0.4826460000 1 C0_1 C 0.5883689271 0.7551052196 0.1741090672 C2 0.5043514000 1 C9_1 C 0.6310946855 0.8961741441 0.1706424163 C3 -0.4854364000 2 C8_1 C 0.6511090410 1.0611708179 0.2253683191 C3 0.4517458000 2 C10_1 C 0.6591341162 0.8847926069 0.1130478830 C3 -0.1193350000 2 S0_1 S 0.7040535475 1.1877228270 0.2047165285 S2 -0.0456008000 3 N0_1 N 0.6290619897 1.1191031112 0.2845224955 N -0.5066723000 2 C11_1 C 0.6995364945 1.0337901185 0.1231696613 C3 0.0995224000 2 H8_1 H 0.6496019541 0.7637612937 0.0660726796 H 0.1201610000 0 C2_1 C 0.6417824413 1.2751251374 0.3428635651 C3 0.4659746000 2 H0_1 H 0.5958945910 1.0518054857 0.2858192934 H 0.3325750000 0 C1_1 C 0.7368273750 1.0708635008 0.0749005568 C4 -0.1639421000 3 C3_1 C 0.6099589559 1.3384168528 0.3948802786 C3 -0.3694294000 2 C7_1 C 0.6857143654 1.3807671574 0.3556381801 C3 -0.1393062000 2 H1_1 H 0.7442088154 1.3403692000 0.0647650914 H 0.0677642000 0 H2_1 H 0.7280752983 0.9471508880 0.0273098902 H 0.0677642000 0 H3_1 H 0.7669767912 0.9520303244 0.0948644772 H 0.0677642000 0 N1_1 N 0.5646736880 1.2333641619 0.3900559769 N 0.6580224000 2 C4_1 C 0.6224068874 1.5042625032 0.4545896190 C3 -0.0094750000 2 C6_1 C 0.6972036010 1.5430050961 0.4147896761 C3 -0.1201610000 2 H7_1 H 0.7117821749 1.3282081942 0.3194831859 H 0.1201610000 0 O0_1 O 0.5518820459 1.0666622414 0.3390800829 O1 -0.3770620000 2 O1_1 O 0.5386497111 1.3044915727 0.4367357690 O1 -0.3770620000 2 C5_1 C 0.6655100572 1.6073090612 0.4648749781 C3 -0.1201610000 2 H4_1 H 0.5968556503 1.5477443473 0.4920633668 H 0.1201610000 0 H6_1 H 0.7314773140 1.6197456302 0.4221061978 H 0.1201610000 0 H5_1 H 0.6747674832 1.7366802292 0.5111812753 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_44 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.1355572801 _cell_length_b 3.8755299491 _cell_length_c 15.1668831262 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.8699589026 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1620517607 0.8107721294 -0.2349297200 S2 -0.0456008000 3 C8_0 C -0.1522485292 0.6950167478 -0.1294493525 C3 0.4517458000 2 C11_0 C -0.2030740476 0.6702696214 -0.2186855273 C3 0.0995224000 2 N0_0 N -0.1225932740 0.7443179757 -0.0905376587 N -0.5066723000 2 C9_0 C -0.1800364997 0.5451072711 -0.0839801187 C3 -0.4854364000 2 C1_0 C -0.2268405057 0.6992622605 -0.2904339021 C4 -0.1639421000 3 C10_0 C -0.2086466898 0.5361444727 -0.1357698067 C3 -0.1193350000 2 C2_0 C -0.0930659682 0.8905369655 -0.1207685620 C3 0.4659746000 2 H0_0 H -0.1218382052 0.6736667630 -0.0246388330 H 0.3325750000 0 C0_0 C -0.1789166627 0.4148128774 0.0023922808 C2 0.5043514000 1 H1_0 H -0.2172241352 0.5632870004 -0.3500635582 H 0.0677642000 0 H2_0 H -0.2309880760 0.9689141376 -0.3092581751 H 0.0677642000 0 H3_0 H -0.2509599366 0.5866453577 -0.2682714538 H 0.0677642000 0 H8_0 H -0.2325738863 0.4326709596 -0.1114018113 H 0.1201610000 0 C3_0 C -0.0666650030 0.9377447192 -0.0617132716 C3 -0.3694294000 2 C7_0 C -0.0867462388 1.0000914132 -0.2089627474 C3 -0.1393062000 2 N2_0 N -0.1773656934 0.3023311823 0.0737871543 N -0.4826460000 1 N1_0 N -0.0688801870 0.8197633476 0.0281380442 N 0.6580224000 2 C4_0 C -0.0366021283 1.0968732386 -0.0909476307 C3 -0.0094750000 2 C6_0 C -0.0568412756 1.1542855779 -0.2364424495 C3 -0.1201610000 2 H7_0 H -0.1051588115 0.9579297495 -0.2578420505 H 0.1201610000 0 O0_0 O -0.0950574061 0.6661651270 0.0577729878 O1 -0.3770620000 2 O1_0 O -0.0447781513 0.8660636364 0.0753660384 O1 -0.3770620000 2 C5_0 C -0.0315873761 1.2063413539 -0.1772485052 C3 -0.1201610000 2 H4_0 H -0.0173035247 1.1300484280 -0.0441757797 H 0.1201610000 0 H6_0 H -0.0531369906 1.2344936050 -0.3051515730 H 0.1201610000 0 H5_0 H -0.0081658681 1.3298586078 -0.1985918162 H 0.1201610000 0 H8_1 H -0.2693032034 1.0672830578 -0.1531498207 H 0.1201610000 0 C10_1 C -0.2932747554 0.9660866671 -0.1284016513 C3 -0.1193350000 2 C9_1 C -0.3220199488 0.9599767113 -0.1797365725 C3 -0.4854364000 2 C11_1 C -0.2987900442 0.8323210501 -0.0454263547 C3 0.0995224000 2 C0_1 C -0.3231628740 1.0894710808 -0.2661874408 C2 0.5043514000 1 C8_1 C -0.3498504259 0.8128879773 -0.1338214570 C3 0.4517458000 2 S0_1 S -0.3398956009 0.6954559697 -0.0285787964 S2 -0.0456008000 3 C1_1 C -0.2749443546 0.8011644416 0.0260837324 C4 -0.1639421000 3 N2_1 N -0.3246769265 1.2009666912 -0.3376947859 N -0.4826460000 1 N0_1 N -0.3796674884 0.7659513714 -0.1721373273 N -0.5066723000 2 H1_1 H -0.2708841879 0.5310175289 0.0446123833 H 0.0677642000 0 H2_1 H -0.2844545986 0.9365456251 0.0859117271 H 0.0677642000 0 H3_1 H -0.2507986917 0.9130733741 0.0038871623 H 0.0677642000 0 C2_1 C -0.4092555489 0.6238416427 -0.1408055317 C3 0.4659746000 2 H0_1 H -0.3804698212 0.8325723298 -0.2382606708 H 0.3325750000 0 C3_1 C -0.4356804542 0.5695980232 -0.1993728394 C3 -0.3694294000 2 C7_1 C -0.4155685723 0.5245603977 -0.0518435948 C3 -0.1393062000 2 N1_1 N -0.4332593618 0.6714258295 -0.2903961299 N 0.6580224000 2 C4_1 C -0.4658778070 0.4163150607 -0.1687302066 C3 -0.0094750000 2 C6_1 C -0.4455412087 0.3750185361 -0.0231053907 C3 -0.1201610000 2 H7_1 H -0.3971683770 0.5724894881 -0.0032665408 H 0.1201610000 0 O0_1 O -0.4074213153 0.8289357244 -0.3208006527 O1 -0.3770620000 2 O1_1 O -0.4568789415 0.6066027661 -0.3379789581 O1 -0.3770620000 2 C5_1 C -0.4709083754 0.3176304025 -0.0816271112 C3 -0.1201610000 2 H4_1 H -0.4851927850 0.3792161746 -0.2153224414 H 0.1201610000 0 H6_1 H -0.4492155954 0.3039052815 0.0462300545 H 0.1201610000 0 H5_1 H -0.4945232599 0.2007719422 -0.0593420824 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_45 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.2924355332 _cell_length_b 3.8778404786 _cell_length_c 15.1504294621 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.0684962792 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1699534363 0.0460139155 -0.9294621371 S2 -0.0456008000 3 C8_0 C -0.1749951243 -0.0712558239 -1.0408727567 C3 0.4517458000 2 C11_0 C -0.1495313066 -0.1011268047 -0.9205401363 C3 0.0995224000 2 N0_0 N -0.1898270920 -0.0181361683 -1.0979007602 N -0.5066723000 2 C9_0 C -0.1612006326 -0.2259839535 -1.0693543404 C3 -0.4854364000 2 C1_0 C -0.1375735091 -0.0705205252 -0.8343985294 C4 -0.1639421000 3 C10_0 C -0.1468797389 -0.2399141539 -0.9999113537 C3 -0.1193350000 2 C2_0 C -0.2045972679 0.1261172700 -1.0848113898 C3 0.4659746000 2 H0_0 H -0.1902294401 -0.0846956311 -1.1645976271 H 0.3325750000 0 C0_0 C -0.1618841996 -0.3524613672 -1.1569347273 C2 0.5043514000 1 H1_0 H -0.1257060328 -0.1934043820 -0.8413273624 H 0.0677642000 0 H2_0 H -0.1425903826 -0.1967037426 -0.7798287104 H 0.0677642000 0 H3_0 H -0.1350886501 0.2003293583 -0.8154190593 H 0.0677642000 0 H8_0 H -0.1351069235 -0.3561128975 -1.0088922163 H 0.1201610000 0 C3_0 C -0.2177983759 0.1815076935 -1.1597494969 C3 -0.3694294000 2 C7_0 C -0.2077540352 0.2258611274 -0.9996639474 C3 -0.1393062000 2 N2_0 N -0.1628203609 -0.4584049460 -1.2301016310 N -0.4826460000 1 N1_0 N -0.2165934487 0.0790460985 -1.2493394533 N 0.6580224000 2 C4_0 C -0.2328974727 0.3358109635 -1.1477147613 C3 -0.0094750000 2 C6_0 C -0.2227438657 0.3762950098 -0.9893933064 C3 -0.1201610000 2 H7_0 H -0.1985551240 0.1776433328 -0.9396929143 H 0.1201610000 0 O0_0 O -0.2036649519 -0.0786253420 -1.2638814153 O1 -0.3770620000 2 O1_0 O -0.2284247797 0.1434887855 -1.3114896579 O1 -0.3770620000 2 C5_0 C -0.2354232833 0.4344084397 -1.0636240864 C3 -0.1201610000 2 H4_0 H -0.2425499384 0.3736437124 -1.2062703245 H 0.1201610000 0 H6_0 H -0.2245878076 0.4476064335 -0.9222652294 H 0.1201610000 0 H5_0 H -0.2472356431 0.5518762961 -1.0558915005 H 0.1201610000 0 H4_1 H -0.1171004898 0.1549237912 -0.9837476399 H 0.1201610000 0 C4_1 C -0.1075733168 0.1805597017 -1.0255781831 C3 -0.0094750000 2 C3_1 C -0.0923034432 0.3330217547 -0.9872089287 C3 -0.3694294000 2 C5_1 C -0.1103072237 0.0684453003 -1.1134032900 C3 -0.1201610000 2 N1_1 N -0.0909028872 0.4490083317 -0.8962453316 N 0.6580224000 2 C2_1 C -0.0791370839 0.3731944343 -1.0383275397 C3 0.4659746000 2 C6_1 C -0.0976049275 0.1096606411 -1.1646497468 C3 -0.1201610000 2 H5_1 H -0.1221856170 -0.0491659008 -1.1424607789 H 0.1201610000 0 O0_1 O -0.0777681569 0.6043961526 -0.8591777383 O1 -0.3770620000 2 O1_1 O -0.1027544370 0.3985148401 -0.8555115486 O1 -0.3770620000 2 N0_1 N -0.0642423876 0.5166313447 -0.9992671636 N -0.5066723000 2 C7_1 C -0.0824667803 0.2587696246 -1.1282389483 C3 -0.1393062000 2 H6_1 H -0.0995436456 0.0250291533 -1.2342346231 H 0.1201610000 0 C8_1 C -0.0493995433 0.5604017380 -1.0290085504 C3 0.4517458000 2 H0_1 H -0.0645302419 0.5912645973 -0.9337204396 H 0.3325750000 0 H7_1 H -0.0732330361 0.2926681223 -1.1715104559 H 0.1201610000 0 S0_1 S -0.0446133632 0.4406659543 -1.1313936750 S2 -0.0456008000 3 C9_1 C -0.0353965797 0.7087868495 -0.9749008567 C3 -0.4854364000 2 C11_1 C -0.0240008035 0.5774744148 -1.1023191357 C3 0.0995224000 2 C0_1 C -0.0358897019 0.8413961424 -0.8889631535 C2 0.5043514000 1 C10_1 C -0.0211050379 0.7135016955 -1.0177150459 C3 -0.1193350000 2 C1_1 C -0.0121405399 0.5435945265 -1.1664804706 C4 -0.1639421000 3 N2_1 N -0.0366725596 0.9553711920 -0.8181667447 N -0.4826460000 1 H8_1 H -0.0090647006 0.8150807910 -0.9858742673 H 0.1201610000 0 H1_1 H -0.0169398932 0.6773559175 -1.2296355051 H 0.0677642000 0 H2_1 H -0.0101422970 0.2729841847 -1.1832470365 H 0.0677642000 0 H3_1 H -0.0000318945 0.6558044066 -1.1368781937 H 0.0677642000 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 15.6918655606 _cell_length_b 3.9578662627 _cell_length_c 38.1230728907 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.9807638456 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6662377738 0.0198024040 0.3235638350 S2 -0.0456008000 3 C8_0 C -0.5602818927 -0.0341039704 0.3344252040 C3 0.4517458000 2 C11_0 C -0.6538638899 -0.1758924735 0.2830180297 C3 0.0995224000 2 N0_0 N -0.5194011005 0.0690923361 0.3643319501 N -0.5066723000 2 C9_0 C -0.5173385038 -0.2054951699 0.3074067572 C3 -0.4854364000 2 C1_0 C -0.7270931007 -0.2176108030 0.2585973699 C4 -0.1639421000 3 C10_0 C -0.5716454455 -0.2817770497 0.2784467879 C3 -0.1193350000 2 C2_0 C -0.5465810910 0.2427199015 0.3932709925 C3 0.4659746000 2 H0_0 H -0.4549336712 0.0115194264 0.3661732951 H 0.3325750000 0 C0_0 C -0.4308651351 -0.2969548210 0.3101041034 C2 0.5043514000 1 H1_0 H -0.7064157542 -0.3661557345 0.2358632243 H 0.0677642000 0 H2_0 H -0.7500122575 0.0267419762 0.2488141147 H 0.0677642000 0 H3_0 H -0.7807622127 -0.3457987593 0.2714365052 H 0.0677642000 0 H8_0 H -0.5501556291 -0.4155362863 0.2551701201 H 0.1201610000 0 C3_0 C -0.4881693041 0.3088619824 0.4213901139 C3 -0.3694294000 2 C7_0 C -0.6308903278 0.3626950027 0.3975365157 C3 -0.1393062000 2 N2_0 N -0.3591951953 -0.3736099238 0.3134590182 N -0.4826460000 1 N1_0 N -0.4024494500 0.1835369140 0.4216233813 N 0.6580224000 2 C4_0 C -0.5141982307 0.4923776421 0.4510942764 C3 -0.0094750000 2 C6_0 C -0.6553855879 0.5406828064 0.4271202391 C3 -0.1201610000 2 H7_0 H -0.6783234077 0.3169283636 0.3772968048 H 0.1201610000 0 O0_0 O -0.3583178583 0.2209859731 0.4486131413 O1 -0.3770620000 2 O1_0 O -0.3732662827 0.0334741245 0.3948404489 O1 -0.3770620000 2 C5_0 C -0.5967554703 0.6088526396 0.4541295741 C3 -0.1201610000 2 H4_0 H -0.4667166439 0.5402859061 0.4712659250 H 0.1201610000 0 H6_0 H -0.7209943181 0.6301856162 0.4291445873 H 0.1201610000 0 H5_0 H -0.6158057579 0.7541149099 0.4770968998 H 0.1201610000 0 O0_1 O -0.8567443756 0.2226671671 0.3009089476 O1 -0.3770620000 2 N1_1 N -0.9027864962 0.2790601073 0.3270099268 N 0.6580224000 2 O1_1 O -0.8740760789 0.4329447656 0.3536479775 O1 -0.3770620000 2 C3_1 C -0.9898279812 0.1697263957 0.3264415856 C3 -0.3694294000 2 C2_1 C -1.0479591927 0.2326983598 0.3547929520 C3 0.4659746000 2 C4_1 C -1.0171099158 0.0010801161 0.2959547142 C3 -0.0094750000 2 N0_1 N -1.0203526647 0.3974128640 0.3842399357 N -0.5066723000 2 C7_1 C -1.1325478187 0.1167476817 0.3503299082 C3 -0.1393062000 2 C5_1 C -1.1002704024 -0.1070962351 0.2925657657 C3 -0.1201610000 2 H4_1 H -0.9702760767 -0.0419568964 0.2753921061 H 0.1201610000 0 C8_1 C -1.0609495008 0.4880228370 0.4147016806 C3 0.4517458000 2 H0_1 H -0.9559945596 0.4561599825 0.3824276680 H 0.3325750000 0 C6_1 C -1.1579987252 -0.0491581326 0.3201554038 C3 -0.1201610000 2 H7_1 H -1.1796454278 0.1566172121 0.3708397713 H 0.1201610000 0 H5_1 H -1.1205057614 -0.2370829322 0.2688118794 H 0.1201610000 0 S0_1 S -1.1667999056 0.4261314373 0.4254769750 S2 -0.0456008000 3 C9_1 C -1.0182505667 0.6500869304 0.4423868467 C3 -0.4854364000 2 H6_1 H -1.2237398054 -0.1370615630 0.3181858671 H 0.1201610000 0 C11_1 C -1.1547421843 0.6072330174 0.4667340420 C3 0.0995224000 2 C0_1 C -0.9322902366 0.7508946391 0.4402727016 C2 0.5043514000 1 C10_1 C -1.0726814111 0.7125250403 0.4716866712 C3 -0.1193350000 2 C1_1 C -1.2276400737 0.6343179243 0.4915731575 C4 -0.1639421000 3 N2_1 N -0.8614309570 0.8418470785 0.4379527569 N -0.4826460000 1 H8_1 H -1.0517826801 0.8332067014 0.4957742641 H 0.1201610000 0 H1_1 H -1.2492234357 0.3838356256 0.5001124489 H 0.0677642000 0 H2_1 H -1.2822413429 0.7632517233 0.4794879495 H 0.0677642000 0 H3_1 H -1.2073874552 0.7755136505 0.5148997645 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 7.2509876960 _cell_length_b 3.9427187275 _cell_length_c 81.8783742049 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.9595076523 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2954933429 0.9767424885 0.9552825815 S2 -0.0456008000 3 C8_0 C -1.5091085111 1.1267083118 0.9502707184 C3 0.4517458000 2 C11_0 C -1.3294594463 1.0999796225 0.9756209082 C3 0.0995224000 2 N0_0 N -1.5873869419 1.1071013110 0.9354362905 N -0.5066723000 2 C9_0 C -1.6012616406 1.2758368670 0.9639747123 C3 -0.4854364000 2 C1_0 C -1.1861763497 1.0362302276 0.9876465727 C4 -0.1639421000 3 C10_0 C -1.4972952329 1.2546931274 0.9782433086 C3 -0.1193350000 2 C2_0 C -1.5269809551 0.9716929665 0.9207062275 C3 0.4659746000 2 H0_0 H -1.7197074250 1.2057859909 0.9348510330 H 0.3325750000 0 C0_0 C -1.7739053839 1.4365174254 0.9632801729 C2 0.5043514000 1 H1_0 H -1.2343848369 1.1331498591 0.9996986880 H 0.0677642000 0 H2_0 H -1.0555251743 1.1617155419 0.9839214466 H 0.0677642000 0 H3_0 H -1.1558704915 0.7646281891 0.9888001185 H 0.0677642000 0 H8_0 H -1.5474307604 1.3524598200 0.9900682493 H 0.1201610000 0 C3_0 C -1.6438588900 0.9837545577 0.9070951344 C3 -0.3694294000 2 C7_0 C -1.3522691519 0.8169010889 0.9179391330 C3 -0.1393062000 2 N2_0 N -1.9158641847 1.5759643746 0.9624661349 N -0.4826460000 1 N1_0 N -1.8217781067 1.1436842375 0.9079890712 N 0.6580224000 2 C4_0 C -1.5852773240 0.8441725423 0.8919023163 C3 -0.0094750000 2 C6_0 C -1.2975551509 0.6795541989 0.9028843662 C3 -0.1201610000 2 H7_0 H -1.2568088063 0.8035690078 0.9277220250 H 0.1201610000 0 O0_0 O -1.9127929393 1.1564212809 0.8954919264 O1 -0.3770620000 2 O1_0 O -1.8834530106 1.2736136530 0.9213699900 O1 -0.3770620000 2 C5_0 C -1.4143139264 0.6917833143 0.8897330693 C3 -0.1201610000 2 H4_0 H -1.6778845317 0.8587820457 0.8819184345 H 0.1201610000 0 H6_0 H -1.1625091029 0.5584476874 0.9014028241 H 0.1201610000 0 H5_0 H -1.3720754241 0.5820869958 0.8779220366 H 0.1201610000 0 H5_1 H -1.1404848187 1.0813360955 0.8713045554 H 0.1201610000 0 C5_1 C -1.0991248714 1.1920594110 0.8594960454 C3 -0.1201610000 2 C4_1 C -0.9282199492 1.3444199398 0.8572568246 C3 -0.0094750000 2 C6_1 C -1.2169042662 1.1812749898 0.8464168853 C3 -0.1201610000 2 C3_1 C -0.8707069043 1.4853454903 0.8420669258 C3 -0.3694294000 2 H4_1 H -0.8348302750 1.3580516747 0.8671847086 H 0.1201610000 0 C7_1 C -1.1632768865 1.3200966339 0.8313683387 C3 -0.1393062000 2 H6_1 H -1.3519258568 1.0602235219 0.8479455757 H 0.1201610000 0 N1_1 N -0.6928032805 1.6453756993 0.8411127161 N 0.6580224000 2 C2_1 C -0.9886722684 1.4748858465 0.8285290827 C3 0.4659746000 2 H7_1 H -1.2595931826 1.3079654689 0.8216499106 H 0.1201610000 0 O0_1 O -0.6320270097 1.7762859682 0.8277307230 O1 -0.3770620000 2 O1_1 O -0.6009888608 1.6571995979 0.8535656791 O1 -0.3770620000 2 N0_1 N -0.9294904653 1.6119565016 0.8138002237 N -0.5066723000 2 C8_1 C -1.0095803919 1.6346577639 0.7990582744 C3 0.4517458000 2 H0_1 H -0.7970530068 1.7104086513 0.8143130877 H 0.3325750000 0 S0_1 S -1.2233549909 1.4837246356 0.7941638663 S2 -0.0456008000 3 C9_1 C -0.9195918890 1.7887038994 0.7853712979 C3 -0.4854364000 2 C11_1 C -1.1923864571 1.6135784861 0.7739114147 C3 0.0995224000 2 C0_1 C -0.7473080850 1.9505420575 0.7861152157 C2 0.5043514000 1 C10_1 C -1.0255472388 1.7716121969 0.7712009397 C3 -0.1193350000 2 C1_1 C -1.3359516892 1.5470151804 0.7619532857 C4 -0.1639421000 3 N2_1 N -0.6054738268 2.0897715474 0.7870710394 N -0.4826460000 1 H8_1 H -0.9793813203 1.8776924926 0.7594235004 H 0.1201610000 0 H1_1 H -1.4713741142 1.6428055003 0.7664202251 H 0.0677642000 0 H2_1 H -1.3518884561 1.2743161714 0.7596789588 H 0.0677642000 0 H3_1 H -1.2972452713 1.6723610525 0.7502956743 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_48 _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 3.9531079712 _cell_length_b 19.4756249904 _cell_length_c 7.7037093367 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.4836774322 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8038192674 0.2084161845 0.1840913045 S2 -0.0456008000 3 C8_0 C -0.6570778286 0.2281233262 0.3992501320 C3 0.4517458000 2 C11_0 C -0.6199917346 0.1271201155 0.2000609896 C3 0.0995224000 2 N0_0 N -0.7189198356 0.2866704567 0.4891091980 N -0.5066723000 2 C9_0 C -0.4638332009 0.1734749797 0.4791070153 C3 -0.4854364000 2 C1_0 C -0.6529219989 0.0795527519 0.0473613784 C4 -0.1639421000 3 C10_0 C -0.4478295259 0.1165521858 0.3638478234 C3 -0.1193350000 2 C2_0 C -0.9014821674 0.3447360581 0.4400097678 C3 0.4659746000 2 H0_0 H -0.6251786638 0.2877898882 0.6213608715 H 0.3325750000 0 C0_0 C -0.2980201296 0.1768993628 0.6519325668 C2 0.5043514000 1 H1_0 H -0.5526022047 0.1032636294 -0.0647594071 H 0.0677642000 0 H2_0 H -0.9196825596 0.0655265709 0.0046180058 H 0.0677642000 0 H3_0 H -0.5087785764 0.0324517537 0.0840648645 H 0.0677642000 0 H8_0 H -0.3054958179 0.0699121184 0.4015573902 H 0.1201610000 0 C3_0 C -0.9468090128 0.3965471618 0.5675305305 C3 -0.3694294000 2 C7_0 C -1.0534385055 0.3573974551 0.2663942662 C3 -0.1393062000 2 N2_0 N -0.1568946371 0.1814299494 0.7949706036 N -0.4826460000 1 N1_0 N -0.8029029303 0.3912312496 0.7477430309 N 0.6580224000 2 C4_0 C -1.1338662240 0.4565194631 0.5191233822 C3 -0.0094750000 2 C6_0 C -1.2367669178 0.4167116081 0.2217823508 C3 -0.1201610000 2 H7_0 H -1.0242497425 0.3205972871 0.1633090076 H 0.1201610000 0 O0_0 O -0.6159123933 0.3402764195 0.7978915404 O1 -0.3770620000 2 O1_0 O -0.8617693222 0.4374808177 0.8521411387 O1 -0.3770620000 2 C5_0 C -1.2772741492 0.4671020674 0.3481271870 C3 -0.1201610000 2 H4_0 H -1.1616691663 0.4939053152 0.6212095449 H 0.1201610000 0 H6_0 H -1.3514475066 0.4235237443 0.0865250298 H 0.1201610000 0 H5_0 H -1.4223795443 0.5136470504 0.3122237370 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_49 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.1951837928 _cell_length_b 3.8952024699 _cell_length_c 15.0533510099 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.0861471255 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3233956915 0.6769670807 -0.6852022791 S2 -0.0456008000 3 C8_0 C -0.3040757478 0.7968336898 -0.7957490746 C3 0.4517458000 2 C11_0 C -0.4051001946 0.8221538096 -0.6812827191 C3 0.0995224000 2 N0_0 N -0.2450734636 0.7479055528 -0.8494286384 N -0.5066723000 2 C9_0 C -0.3595094868 0.9509814852 -0.8276375001 C3 -0.4854364000 2 C1_0 C -0.4524153732 0.7924959931 -0.5976971203 C4 -0.1639421000 3 C10_0 C -0.4164330206 0.9607103823 -0.7616037844 C3 -0.1193350000 2 C2_0 C -0.1859703508 0.6011463501 -0.8336843980 C3 0.4659746000 2 H0_0 H -0.2437706650 0.8219247452 -0.9158838233 H 0.3325750000 0 C0_0 C -0.3568123478 1.0866072595 -0.9146162491 C2 0.5043514000 1 H1_0 H -0.4318904137 0.9156454711 -0.5413591709 H 0.0677642000 0 H2_0 H -0.4628902746 0.5236107375 -0.5790255243 H 0.0677642000 0 H3_0 H -0.4996880580 0.9184396573 -0.6072191537 H 0.0677642000 0 H8_0 H -0.4639401087 1.0722982887 -0.7734141384 H 0.1201610000 0 C3_0 C -0.1332593819 0.5597991976 -0.9058912858 C3 -0.3694294000 2 C7_0 C -0.1731428337 0.4858639168 -0.7484089648 C3 -0.1393062000 2 N2_0 N -0.3528926240 1.2032713480 -0.9868344988 N -0.4826460000 1 N1_0 N -0.1377228186 0.6858802511 -0.9945610456 N 0.6580224000 2 C4_0 C -0.0731098689 0.3996650105 -0.8915693161 C3 -0.0094750000 2 C6_0 C -0.1132906936 0.3310135486 -0.7357376872 C3 -0.1201610000 2 H7_0 H -0.2098524196 0.5237751009 -0.6902259179 H 0.1201610000 0 O0_0 O -0.1903688673 0.8374066892 -1.0114387045 O1 -0.3770620000 2 O1_0 O -0.0892217877 0.6487922296 -1.0534463841 O1 -0.3770620000 2 C5_0 C -0.0629499928 0.2838468333 -0.8076266245 C3 -0.1201610000 2 H4_0 H -0.0346227898 0.3705481099 -0.9479995059 H 0.1201610000 0 H6_0 H -0.1056974197 0.2461070635 -0.6687261077 H 0.1201610000 0 H5_0 H -0.0161208422 0.1593460924 -0.7978972132 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_50 _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 15.0424047679 _cell_length_b 3.9051911729 _cell_length_c 20.1097768229 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1598904769 0.8017252260 0.3260156645 S2 -0.0456008000 3 C8_0 C -0.0527488239 0.6826103221 0.3059068910 C3 0.4517458000 2 C11_0 C -0.1500750354 0.6521165682 0.4071008833 C3 0.0995224000 2 N0_0 N -0.0089791153 0.7338803856 0.2468839619 N -0.5066723000 2 C9_0 C -0.0115088379 0.5249214162 0.3605763319 C3 -0.4854364000 2 C1_0 C -0.2253998264 0.6848577610 0.4547320279 C4 -0.1639421000 3 C10_0 C -0.0679511158 0.5107133276 0.4175220493 C3 -0.1193350000 2 C2_0 C -0.0347286677 0.8816278885 0.1883222961 C3 0.4659746000 2 H0_0 H 0.0570610193 0.6572789601 0.2450948111 H 0.3325750000 0 C0_0 C 0.0755707257 0.3945153123 0.3571876050 C2 0.5043514000 1 H1_0 H -0.2854507390 0.5620927833 0.4347840936 H 0.0677642000 0 H2_0 H -0.2413751328 0.9544261972 0.4647090609 H 0.0677642000 0 H3_0 H -0.2075320777 0.5620962492 0.5019523797 H 0.0677642000 0 H8_0 H -0.0481786964 0.3934328211 0.4643031372 H 0.1201610000 0 C3_0 C 0.0281328769 0.9198293148 0.1351062388 C3 -0.3694294000 2 C7_0 C -0.1219518475 1.0022766329 0.1763789034 C3 -0.1393062000 2 N2_0 N 0.1478403587 0.2852443924 0.3523014400 N -0.4826460000 1 N1_0 N 0.1176534728 0.7961069802 0.1389942875 N 0.6580224000 2 C4_0 C 0.0031974006 1.0771256869 0.0750311737 C3 -0.0094750000 2 C6_0 C -0.1449826924 1.1557362913 0.1168372271 C3 -0.1201610000 2 H7_0 H -0.1734921637 0.9707036463 0.2137839965 H 0.1201610000 0 O0_0 O 0.1684840520 0.8389058993 0.0905553905 O1 -0.3770620000 2 O1_0 O 0.1435451223 0.6417804826 0.1909780187 O1 -0.3770620000 2 C5_0 C -0.0822658906 1.1957797646 0.0655750824 C3 -0.1201610000 2 H4_0 H 0.0536775973 1.1013841715 0.0366117656 H 0.1201610000 0 H6_0 H -0.2129624163 1.2453841211 0.1101625293 H 0.1201610000 0 H5_0 H -0.1007405052 1.3184823698 0.0189626497 H 0.1201610000 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 7.1695009393 _cell_length_b 10.1654875130 _cell_length_c 17.8467969805 _cell_angle_alpha 73.1465381873 _cell_angle_beta 87.8101081442 _cell_angle_gamma 71.7813114997 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9702675044 0.6501812459 0.8088154740 S2 -0.0456008000 3 C8_0 C 1.0392041171 0.6814326946 0.8923114780 C3 0.4517458000 2 C11_0 C 1.1110374683 0.4684143102 0.8389371002 C3 0.0995224000 2 N0_0 N 0.9643777988 0.8066268481 0.9135427217 N -0.5066723000 2 C9_0 C 1.1696817467 0.5540352375 0.9409045973 C3 -0.4854364000 2 C1_0 C 1.1133793245 0.3729058687 0.7890551081 C4 -0.1639421000 3 C10_0 C 1.2074801704 0.4337139381 0.9101019447 C3 -0.1193350000 2 C2_0 C 0.8721370255 0.9455068207 0.8680343532 C3 0.4659746000 2 H0_0 H 0.9652900165 0.7976461458 0.9726227236 H 0.3325750000 0 C0_0 C 1.2523551323 0.5486935563 1.0125030816 C2 0.5043514000 1 H1_0 H 1.1950284095 0.2607403428 0.8213602580 H 0.0677642000 0 H2_0 H 1.1841725605 0.4040672448 0.7337977724 H 0.0677642000 0 H3_0 H 0.9639756218 0.3754642039 0.7750936982 H 0.0677642000 0 H8_0 H 1.3036904781 0.3257054645 0.9403534846 H 0.1201610000 0 C3_0 C 0.7605733860 1.0546918450 0.9024308757 C3 -0.3694294000 2 C7_0 C 0.8807916574 0.9876811759 0.7857871469 C3 -0.1393062000 2 N2_0 N 1.3202560134 0.5459309433 1.0717860141 N -0.4826460000 1 N1_0 N 0.7345920648 1.0246124264 0.9849843640 N 0.6580224000 2 C4_0 C 0.6678522897 1.1970278102 0.8557119319 C3 -0.0094750000 2 C6_0 C 0.7871558119 1.1281582112 0.7406286278 C3 -0.1201610000 2 H7_0 H 0.9659275943 0.9095712478 0.7567548573 H 0.1201610000 0 O0_0 O 0.6047489319 1.1136740840 1.0097848238 O1 -0.3770620000 2 O1_0 O 0.8436615118 0.9075118520 1.0311870009 O1 -0.3770620000 2 C5_0 C 0.6802214554 1.2345416716 0.7752313449 C3 -0.1201610000 2 H4_0 H 0.5920109191 1.2775919027 0.8847003941 H 0.1201610000 0 H6_0 H 0.7997021978 1.1532427242 0.6774075681 H 0.1201610000 0 H5_0 H 0.6085907547 1.3455984958 0.7397637234 H 0.1201610000 0 H8_1 H 0.8811148300 0.5933606632 0.6389690028 H 0.1201610000 0 C10_1 C 0.8232656855 0.6498741284 0.5787746488 C3 -0.1193350000 2 C9_1 C 0.8020046685 0.7989654392 0.5420472763 C3 -0.4854364000 2 C11_1 C 0.7641550035 0.5850630831 0.5309152491 C3 0.0995224000 2 C0_1 C 0.8490066443 0.8921216486 0.5776980245 C2 0.5043514000 1 C8_1 C 0.7259634294 0.8477984850 0.4639980975 C3 0.4517458000 2 S0_1 S 0.6821339625 0.7076999689 0.4388936661 S2 -0.0456008000 3 C1_1 C 0.7554947834 0.4343991961 0.5494536236 C4 -0.1639421000 3 N2_1 N 0.8847642345 0.9739758582 0.6049148347 N -0.4826460000 1 N0_1 N 0.6871556796 0.9885927352 0.4190903200 N -0.5066723000 2 H1_1 H 0.8770182785 0.3597810030 0.5915666859 H 0.0677642000 0 H2_1 H 0.7650892312 0.3959508417 0.4975710777 H 0.0677642000 0 H3_1 H 0.6168288668 0.4276285449 0.5763695138 H 0.0677642000 0 C2_1 C 0.6486120587 1.0534748575 0.3401607261 C3 0.4659746000 2 H0_1 H 0.7036992708 1.0609249766 0.4471220377 H 0.3325750000 0 C3_1 C 0.6174614849 1.2062339667 0.3081602632 C3 -0.3694294000 2 C7_1 C 0.6397608636 0.9769845025 0.2865370878 C3 -0.1393062000 2 N1_1 N 0.6350004431 1.2947978412 0.3554035862 N 0.6580224000 2 C4_1 C 0.5726847560 1.2750677064 0.2274637286 C3 -0.0094750000 2 C6_1 C 0.6003203947 1.0464258378 0.2070452100 C3 -0.1201610000 2 H7_1 H 0.6677791345 0.8605393650 0.3075249377 H 0.1201610000 0 O0_1 O 0.6782987054 1.2381814752 0.4282952440 O1 -0.3770620000 2 O1_1 O 0.6089013738 1.4266558026 0.3240169423 O1 -0.3770620000 2 C5_1 C 0.5635892140 1.1964136690 0.1770345779 C3 -0.1201610000 2 H4_1 H 0.5459405597 1.3912879547 0.2054514183 H 0.1201610000 0 H6_1 H 0.5986779015 0.9837702721 0.1669465913 H 0.1201610000 0 H5_1 H 0.5303226665 1.2502609705 0.1146366960 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_52 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 45.7582376027 _cell_length_b 3.8609230050 _cell_length_c 31.5724311697 _cell_angle_alpha 90.0000000000 _cell_angle_beta 57.8734268536 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5900319348 0.1548783660 0.7426477404 S2 -0.0456008000 3 C8_0 C -0.5981525340 0.1564073775 0.6950776686 C3 0.4517458000 2 C11_0 C -0.5490772373 -0.0224556895 0.7043937384 C3 0.0995224000 2 N0_0 N -0.6275678409 0.2639438548 0.6975262897 N -0.5066723000 2 C9_0 C -0.5698163132 0.0214239093 0.6509994257 C3 -0.4854364000 2 C1_0 C -0.5262980928 -0.0989322386 0.7237236018 C4 -0.1639421000 3 C10_0 C -0.5422950453 -0.0785896594 0.6571984768 C3 -0.1193350000 2 C2_0 C -0.6571869712 0.4176577423 0.7347813030 C3 0.4659746000 2 H0_0 H -0.6286234673 0.2245612682 0.6658182730 H 0.3325750000 0 C0_0 C -0.5694745522 -0.0100503487 0.6063251950 C2 0.5043514000 1 H1_0 H -0.5190167302 0.1376993702 0.7351950273 H 0.0677642000 0 H2_0 H -0.5026292314 -0.2251469027 0.6942057678 H 0.0677642000 0 H3_0 H -0.5391012708 -0.2691800117 0.7566375528 H 0.0677642000 0 H8_0 H -0.5183020546 -0.1915385638 0.6274390071 H 0.1201610000 0 C3_0 C -0.6845187481 0.4968205416 0.7267063083 C3 -0.3694294000 2 C7_0 C -0.6626716302 0.5070257561 0.7818936555 C3 -0.1393062000 2 N2_0 N -0.5697673094 -0.0337841167 0.5695562775 N -0.4826460000 1 N1_0 N -0.6826063340 0.4184355406 0.6808497447 N 0.6580224000 2 C4_0 C -0.7151647974 0.6529563663 0.7645636688 C3 -0.0094750000 2 C6_0 C -0.6930565126 0.6611349314 0.8186273209 C3 -0.1201610000 2 H7_0 H -0.6427992325 0.4563866688 0.7900814746 H 0.1201610000 0 O0_0 O -0.7072880044 0.4979317873 0.6764400638 O1 -0.3770620000 2 O1_0 O -0.6560688664 0.2679074335 0.6457677599 O1 -0.3770620000 2 C5_0 C -0.7196587699 0.7336674130 0.8102288348 C3 -0.1201610000 2 H4_0 H -0.7352416582 0.7078344605 0.7569753456 H 0.1201610000 0 H6_0 H -0.6959949550 0.7260480190 0.8543317683 H 0.1201610000 0 H5_0 H -0.7436918598 0.8524598234 0.8390231914 H 0.1201610000 0 N2_1 N -0.5757588169 0.2817063761 0.8284705172 N -0.4826460000 1 C0_1 C -0.5735448399 0.3631252915 0.8624104545 C2 0.5043514000 1 C9_1 C -0.5713485660 0.4602936832 0.9035801853 C3 -0.4854364000 2 C8_1 C -0.5989876965 0.6106788098 0.9470391033 C3 0.4517458000 2 C10_1 C -0.5414016960 0.4177932637 0.9063303147 C3 -0.1193350000 2 S0_1 S -0.5872659864 0.6912257796 0.9898592482 S2 -0.0456008000 3 N0_1 N -0.6299358205 0.6856772669 0.9519619446 N -0.5066723000 2 C11_1 C -0.5457900462 0.5310811713 0.9504231623 C3 0.0995224000 2 H8_1 H -0.5175921698 0.3014350426 0.8765401973 H 0.1201610000 0 C2_1 C -0.6597107142 0.8298093918 0.9904500768 C3 0.4659746000 2 H0_1 H -0.6318574895 0.6375562711 0.9211959620 H 0.3325750000 0 C1_1 C -0.5206996950 0.5241399138 0.9668449347 C4 -0.1639421000 3 C3_1 C -0.6877033727 0.9092339945 0.9838627094 C3 -0.3694294000 2 C7_1 C -0.6647188739 0.9075729351 1.0375961239 C3 -0.1393062000 2 H1_1 H -0.4967704088 0.3965164607 0.9382885945 H 0.0677642000 0 H2_1 H -0.5142780663 0.7857642560 0.9730598140 H 0.0677642000 0 H3_1 H -0.5313438263 0.3821105077 1.0022063214 H 0.0677642000 0 N1_1 N -0.6862945310 0.8421244264 0.9380661597 N 0.6580224000 2 C4_1 C -0.7183220463 1.0573895468 1.0229122494 C3 -0.0094750000 2 C6_1 C -0.6950424677 1.0559011022 1.0754361090 C3 -0.1201610000 2 H7_1 H -0.6449534253 0.8447316803 1.0455478063 H 0.1201610000 0 O0_1 O -0.7105061943 0.9415168563 0.9336890650 O1 -0.3770620000 2 O1_1 O -0.6606065806 0.6816094644 0.9030126553 O1 -0.3770620000 2 C5_1 C -0.7221256197 1.1322645840 1.0683138908 C3 -0.1201610000 2 H4_1 H -0.7391118388 1.1082690636 1.0167726174 H 0.1201610000 0 H6_1 H -0.6976025476 1.1109461169 1.1111117238 H 0.1201610000 0 H5_1 H -0.7460861313 1.2468283595 1.0980007460 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_53 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4293436436 _cell_length_b 8.1478223742 _cell_length_c 11.4782915445 _cell_angle_alpha 75.5088881598 _cell_angle_beta 69.3139945237 _cell_angle_gamma 66.6136190659 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2636623252 0.4657491888 0.7548105269 S2 -0.0456008000 3 C8_0 C 0.2806887249 0.6793245854 0.7101498131 C3 0.4517458000 2 C11_0 C 0.2851332873 0.4506670969 0.9036195598 C3 0.0995224000 2 N0_0 N 0.2807976313 0.7822531294 0.5956525129 N -0.5066723000 2 C9_0 C 0.2987849358 0.7374565649 0.8095257264 C3 -0.4854364000 2 C1_0 C 0.2859574760 0.2855500309 0.9961914241 C4 -0.1639421000 3 C10_0 C 0.3017841687 0.6053123131 0.9180464124 C3 -0.1193350000 2 C2_0 C 0.2490693578 0.7587852548 0.4912409457 C3 0.4659746000 2 H0_0 H 0.2999115521 0.9052483053 0.5841758956 H 0.3325750000 0 C0_0 C 0.3054850926 0.9098070942 0.8029487611 C2 0.5043514000 1 H1_0 H 0.4171926893 0.1672557750 0.9617091343 H 0.0677642000 0 H2_0 H 0.1472432240 0.2529498222 1.0156052013 H 0.0677642000 0 H3_0 H 0.2932260090 0.3064482753 1.0848765677 H 0.0677642000 0 H8_0 H 0.3173178295 0.6253161399 1.0037473486 H 0.1201610000 0 C3_0 C 0.2268565076 0.9027466333 0.3896118913 C3 -0.3694294000 2 C7_0 C 0.2323755277 0.5982054488 0.4775179640 C3 -0.1393062000 2 N2_0 N 0.3071339349 1.0548809737 0.7970200959 N -0.4826460000 1 N1_0 N 0.2393661639 1.0734349797 0.3906175528 N 0.6580224000 2 C4_0 C 0.1855841753 0.8837010049 0.2841530164 C3 -0.0094750000 2 C6_0 C 0.1924945888 0.5819739530 0.3727044850 C3 -0.1201610000 2 H7_0 H 0.2522210111 0.4828286548 0.5498777837 H 0.1201610000 0 O0_0 O 0.2884490256 1.0961547932 0.4789335821 O1 -0.3770620000 2 O1_0 O 0.2003400463 1.1976421021 0.3043194991 O1 -0.3770620000 2 C5_0 C 0.1666654841 0.7257236262 0.2755648078 C3 -0.1201610000 2 H4_0 H 0.1681675628 0.9980586221 0.2108271357 H 0.1201610000 0 H6_0 H 0.1829641947 0.4546660053 0.3660596819 H 0.1201610000 0 H5_0 H 0.1290039542 0.7140485749 0.1952826087 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 8.3208687986 _cell_length_b 12.4575796476 _cell_length_c 12.7997347855 _cell_angle_alpha 64.2491498315 _cell_angle_beta 86.0275161813 _cell_angle_gamma 81.1828283187 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1864413872 0.8258295809 0.9839869795 S2 -0.0456008000 3 C8_0 C 0.0671210509 0.7788312645 1.1072477509 C3 0.4517458000 2 C11_0 C 0.1353402224 0.7187605259 0.9440410094 C3 0.0995224000 2 N0_0 N 0.0505344725 0.8245897305 1.1877910838 N -0.5066723000 2 C9_0 C -0.0109439601 0.6829430509 1.1161361625 C3 -0.4854364000 2 C1_0 C 0.2086268183 0.7106812330 0.8376030248 C4 -0.1639421000 3 C10_0 C 0.0285857904 0.6512018822 1.0218477158 C3 -0.1193350000 2 C2_0 C 0.1125459954 0.9183523364 1.1921485693 C3 0.4659746000 2 H0_0 H -0.0214689797 0.7835505366 1.2595969882 H 0.3325750000 0 C0_0 C -0.1084972422 0.6207458239 1.2115145804 C2 0.5043514000 1 H1_0 H 0.1756568590 0.6312152107 0.8323021361 H 0.0677642000 0 H2_0 H 0.3421492166 0.7016447969 0.8391410283 H 0.0677642000 0 H3_0 H 0.1663860666 0.7908161834 0.7582441582 H 0.0677642000 0 H8_0 H -0.0234163542 0.5805572906 1.0132909020 H 0.1201610000 0 C3_0 C 0.0685024924 0.9511931180 1.2857480936 C3 -0.3694294000 2 C7_0 C 0.2179333047 0.9885844942 1.1068245225 C3 -0.1393062000 2 N2_0 N -0.1856932986 0.5669198071 1.2925796829 N -0.4826460000 1 N1_0 N -0.0483420547 0.8947434503 1.3722742908 N 0.6580224000 2 C4_0 C 0.1351151062 1.0439289621 1.2948075402 C3 -0.0094750000 2 C6_0 C 0.2800332359 1.0809028294 1.1161591504 C3 -0.1201610000 2 H7_0 H 0.2522909960 0.9722225812 1.0310095714 H 0.1201610000 0 O0_0 O -0.1063026985 0.9426033174 1.4368525487 O1 -0.3770620000 2 O1_0 O -0.0918469479 0.7979786845 1.3809290898 O1 -0.3770620000 2 C5_0 C 0.2417829284 1.1077573664 1.2114539380 C3 -0.1201610000 2 H4_0 H 0.1008830564 1.0621133200 1.3697720546 H 0.1201610000 0 H6_0 H 0.3602601292 1.1329831676 1.0482453397 H 0.1201610000 0 H5_0 H 0.2955840139 1.1786000161 1.2184763522 H 0.1201610000 0 O0_1 O 0.3575661607 1.0162314192 0.7674975289 O1 -0.3770620000 2 N1_1 N 0.4063262969 1.1113446343 0.7534277331 N 0.6580224000 2 O1_1 O 0.3841028854 1.1503502657 0.8305330056 O1 -0.3770620000 2 C3_1 C 0.4901822066 1.1773838421 0.6484326126 C3 -0.3694294000 2 C2_1 C 0.5621799935 1.2820533091 0.6293779951 C3 0.4659746000 2 C4_1 C 0.5003384347 1.1332922652 0.5636688209 C3 -0.0094750000 2 N0_1 N 0.5511420187 1.3245508571 0.7123513747 N -0.5066723000 2 C7_1 C 0.6427221042 1.3368452496 0.5220939561 C3 -0.1393062000 2 C5_1 C 0.5808749714 1.1889077515 0.4601784818 C3 -0.1201610000 2 H4_1 H 0.4408496692 1.0550358138 0.5824887885 H 0.1201610000 0 C8_1 C 0.6134173796 1.4178774582 0.7172418618 C3 0.4517458000 2 H0_1 H 0.4773593676 1.2777873311 0.7804914442 H 0.3325750000 0 C6_1 C 0.6517090854 1.2914392900 0.4402437149 C3 -0.1201610000 2 H7_1 H 0.6958261959 1.4186559877 0.4994948874 H 0.1201610000 0 H5_1 H 0.5881464925 1.1541089650 0.3950230003 H 0.1201610000 0 S0_1 S 0.7512792729 1.5031341058 0.6215877385 S2 -0.0456008000 3 C9_1 C 0.5788660719 1.4539624305 0.8072663698 C3 -0.4854364000 2 H6_1 H 0.7127491743 1.3392836918 0.3584604707 H 0.1201610000 0 C11_1 C 0.7656160909 1.5841878842 0.7010702404 C3 0.0995224000 2 C0_1 C 0.4743707816 1.4015623842 0.9015409802 C2 0.5043514000 1 C10_1 C 0.6669468841 1.5481374797 0.7966083881 C3 -0.1193350000 2 C1_1 C 0.8759669975 1.6779261073 0.6623568430 C4 -0.1639421000 3 N2_1 N 0.3895764200 1.3604865241 0.9821188367 N -0.4826460000 1 H8_1 H 0.6584586473 1.5849541519 0.8603475312 H 0.1201610000 0 H1_1 H 0.9916124689 1.6491868966 0.6291408960 H 0.0677642000 0 H2_1 H 0.8220041088 1.7629313750 0.5927418111 H 0.0677642000 0 H3_1 H 0.9021978930 1.6950841129 0.7361065428 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 31.0506353332 _cell_length_b 3.9683461329 _cell_length_c 19.2132786918 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2095503115 0.8189207896 0.5248707214 S2 -0.0456008000 3 C8_0 C 0.1566142498 0.8936243245 0.5021045191 C3 0.4517458000 2 C11_0 C 0.2036614709 1.0101337932 0.6057459552 C3 0.0995224000 2 N0_0 N 0.1359701362 0.7963466213 0.4423004386 N -0.5066723000 2 C9_0 C 0.1354453293 1.0693605069 0.5555945229 C3 -0.4854364000 2 C1_0 C 0.2401712073 1.0285082635 0.6558001579 C4 -0.1639421000 3 C10_0 C 0.1627150985 1.1301441213 0.6140621520 C3 -0.1193350000 2 C2_0 C 0.1494116984 0.6192854998 0.3852153931 C3 0.4659746000 2 H0_0 H 0.1034196018 0.8546468566 0.4386842175 H 0.3325750000 0 C0_0 C 0.0926844951 1.1844609994 0.5497994339 C2 0.5043514000 1 H1_0 H 0.2684650925 1.1497244817 0.6323072446 H 0.0677642000 0 H2_0 H 0.2498515100 0.7761613168 0.6730673326 H 0.0677642000 0 H3_0 H 0.2300924223 1.1721147845 0.7018114319 H 0.0677642000 0 H8_0 H 0.1523499718 1.2611801998 0.6607886680 H 0.1201610000 0 C3_0 C 0.1195763589 0.5476440500 0.3300913532 C3 -0.3694294000 2 C7_0 C 0.1920584150 0.5006541143 0.3763734307 C3 -0.1393062000 2 N2_0 N 0.0575496327 1.2882910778 0.5438906796 N -0.4826460000 1 N1_0 N 0.0760464941 0.6677549833 0.3303016130 N 0.6580224000 2 C4_0 C 0.1325406206 0.3620830455 0.2713716634 C3 -0.0094750000 2 C6_0 C 0.2042023611 0.3200902216 0.3179644960 C3 -0.1201610000 2 H7_0 H 0.2163237754 0.5510773721 0.4158284187 H 0.1201610000 0 O0_0 O 0.0529414273 0.6193816480 0.2780107318 O1 -0.3770620000 2 O1_0 O 0.0618911973 0.8252623291 0.3829032338 O1 -0.3770620000 2 C5_0 C 0.1743129308 0.2477329985 0.2649719479 C3 -0.1201610000 2 H4_0 H 0.1083879677 0.3111008859 0.2317467662 H 0.1201610000 0 H6_0 H 0.2374346044 0.2330396970 0.3135242933 H 0.1201610000 0 H5_0 H 0.1838024404 0.1009554507 0.2195913334 H 0.1201610000 0 O1_1 O 0.3031807503 0.5912474977 0.5664233823 O1 -0.3770620000 2 N1_1 N 0.3256158760 0.5784937075 0.5124943981 N 0.6580224000 2 O0_1 O 0.3117398412 0.4395168751 0.4575199789 O1 -0.3770620000 2 C3_1 C 0.3681024468 0.7193946701 0.5137022204 C3 -0.3694294000 2 C2_1 C 0.3979346545 0.6811812280 0.4572013044 C3 0.4659746000 2 C4_1 C 0.3801490175 0.8888887456 0.5749611774 C3 -0.0094750000 2 N0_1 N 0.3852492811 0.5227040864 0.3973637900 N -0.5066723000 2 C7_1 C 0.4398708175 0.8113585026 0.4677048856 C3 -0.1393062000 2 C5_1 C 0.4211284912 1.0181555301 0.5826867268 C3 -0.1201610000 2 H4_1 H 0.3559172765 0.9149852085 0.6154712529 H 0.1201610000 0 C8_1 C 0.4065166645 0.4539057649 0.3364174587 C3 0.4517458000 2 H0_1 H 0.3531629993 0.4502660266 0.4000640222 H 0.3325750000 0 C6_1 C 0.4511781142 0.9755344381 0.5285827589 C3 -0.1201610000 2 H7_1 H 0.4643307908 0.7826241803 0.4276397319 H 0.1201610000 0 H5_1 H 0.4299538872 1.1515078523 0.6301494554 H 0.1201610000 0 S0_1 S 0.4589547608 0.5567768067 0.3154849529 S2 -0.0456008000 3 C9_1 C 0.3866315081 0.2879156442 0.2803800341 C3 -0.4854364000 2 H6_1 H 0.4839542084 1.0716155202 0.5337866868 H 0.1201610000 0 C11_1 C 0.4545522745 0.3902896498 0.2321214660 C3 0.0995224000 2 C0_1 C 0.3443400989 0.1609034782 0.2842569519 C2 0.5043514000 1 C10_1 C 0.4145038801 0.2561144040 0.2216106130 C3 -0.1193350000 2 C1_1 C 0.4913247357 0.4061130293 0.1824397335 C4 -0.1639421000 3 N2_1 N 0.3094696610 0.0502534103 0.2891362053 N -0.4826460000 1 H8_1 H 0.4051843781 0.1360050257 0.1730629554 H 0.1201610000 0 H1_1 H 0.5206267645 0.2961345032 0.2049194458 H 0.0677642000 0 H2_1 H 0.4986279746 0.6674082798 0.1678196882 H 0.0677642000 0 H3_1 H 0.4827864373 0.2694060663 0.1347978803 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 8.3134592717 _cell_length_b 10.9909815512 _cell_length_c 13.3497337601 _cell_angle_alpha 102.0200868787 _cell_angle_beta 89.0337812884 _cell_angle_gamma 82.9115424731 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9507851322 0.2793783164 0.1019010338 S2 -0.0456008000 3 C8_0 C 0.8902847391 0.3593560697 0.0075499350 C3 0.4517458000 2 C11_0 C 1.0942772856 0.1739655210 0.0211201840 C3 0.0995224000 2 N0_0 N 0.7763995673 0.4626935002 0.0171020371 N -0.5066723000 2 C9_0 C 0.9815288088 0.3051771535 -0.0838987488 C3 -0.4854364000 2 C1_0 C 1.1938836258 0.0725020979 0.0599844873 C4 -0.1639421000 3 C10_0 C 1.0964198705 0.2007016808 -0.0743783574 C3 -0.1193350000 2 C2_0 C 0.6745002526 0.5277938655 0.0976823252 C3 0.4659746000 2 H0_0 H 0.7612005705 0.5027937458 -0.0465935810 H 0.3325750000 0 C0_0 C 0.9636205399 0.3531457243 -0.1735932220 C2 0.5043514000 1 H1_0 H 1.2525397187 0.1101922055 0.1308080819 H 0.0677642000 0 H2_0 H 1.2895403236 0.0249359935 0.0025754749 H 0.0677642000 0 H3_0 H 1.1207916076 0.0011851613 0.0760127620 H 0.0677642000 0 H8_0 H 1.1776645383 0.1475578037 -0.1372850973 H 0.1201610000 0 C3_0 C 0.5687092164 0.6374701948 0.0870492889 C3 -0.3694294000 2 C7_0 C 0.6665427581 0.4923802504 0.1931404683 C3 -0.1393062000 2 N2_0 N 0.9485083813 0.3952425990 -0.2471167199 N -0.4826460000 1 N1_0 N 0.5629052429 0.6837793580 -0.0061072899 N 0.6580224000 2 C4_0 C 0.4643324022 0.7054447440 0.1689173316 C3 -0.0094750000 2 C6_0 C 0.5621263437 0.5604366245 0.2725533117 C3 -0.1201610000 2 H7_0 H 0.7426040454 0.4098882552 0.2061187822 H 0.1201610000 0 O0_0 O 0.6528398612 0.6256101946 -0.0830324919 O1 -0.3770620000 2 O1_0 O 0.4692271252 0.7804541775 -0.0095153658 O1 -0.3770620000 2 C5_0 C 0.4601116976 0.6677787311 0.2612412767 C3 -0.1201610000 2 H4_0 H 0.3876394903 0.7886766072 0.1577433481 H 0.1201610000 0 H6_0 H 0.5618784589 0.5292204696 0.3448058430 H 0.1201610000 0 H5_0 H 0.3789126570 0.7211409767 0.3241188677 H 0.1201610000 0 H8_1 H 0.9005717283 0.1165594834 0.2252558082 H 0.1201610000 0 C10_1 C 0.8557114458 0.0571663680 0.2722230802 C3 -0.1193350000 2 C9_1 C 0.9587221994 -0.0177802320 0.3266672238 C3 -0.4854364000 2 C11_1 C 0.6946448855 0.0463340133 0.2834325814 C3 0.0995224000 2 C0_1 C 1.1289309206 -0.0253832207 0.3257172615 C2 0.5043514000 1 C8_1 C 0.8716228726 -0.0866322336 0.3813222012 C3 0.4517458000 2 S0_1 S 0.6662683572 -0.0559969315 0.3639359168 S2 -0.0456008000 3 C1_1 C 0.5557480751 0.1042602357 0.2328356944 C4 -0.1639421000 3 N2_1 N 1.2707551062 -0.0328282407 0.3262655167 N -0.4826460000 1 N0_1 N 0.9465782988 -0.1645469649 0.4388860956 N -0.5066723000 2 H1_1 H 0.5054712884 0.0329815017 0.1758338270 H 0.0677642000 0 H2_1 H 0.4561159323 0.1505447717 0.2877909193 H 0.0677642000 0 H3_1 H 0.5959614316 0.1735870208 0.1929198735 H 0.0677642000 0 C2_1 C 0.8890682748 -0.2424445650 0.4947842535 C3 0.4659746000 2 H0_1 H 1.0722090984 -0.1720644347 0.4391449971 H 0.3325750000 0 C3_1 C 0.9989431276 -0.3114653740 0.5510130530 C3 -0.3694294000 2 C7_1 C 0.7235675378 -0.2582221395 0.5022837515 C3 -0.1393062000 2 N1_1 N 1.1703593062 -0.3064685918 0.5485815353 N 0.6580224000 2 C4_1 C 0.9414980684 -0.3890325048 0.6113840915 C3 -0.0094750000 2 C6_1 C 0.6697252790 -0.3356765165 0.5616891765 C3 -0.1201610000 2 H7_1 H 0.6350103386 -0.2086414524 0.4610662641 H 0.1201610000 0 O0_1 O 1.2577370710 -0.3628960654 0.6039643382 O1 -0.3770620000 2 O1_1 O 1.2312271460 -0.2447571194 0.4904452972 O1 -0.3770620000 2 C5_1 C 0.7785115104 -0.4011004525 0.6175159616 C3 -0.1201610000 2 H4_1 H 1.0280366135 -0.4412291616 0.6519695840 H 0.1201610000 0 H6_1 H 0.5404948208 -0.3445899077 0.5648939274 H 0.1201610000 0 H5_1 H 0.7374670049 -0.4617056735 0.6649230152 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 22.0485939319 _cell_length_b 8.2668245560 _cell_length_c 13.1341040827 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.3111756867 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6158892033 0.5746436743 -0.9499803149 S2 -0.0456008000 3 C8_0 C -0.6212747037 0.7536210423 -0.8837061413 C3 0.4517458000 2 C11_0 C -0.6865816083 0.5078098868 -0.9195821240 C3 0.0995224000 2 N0_0 N -0.5794198685 0.8779301043 -0.8800029068 N -0.5066723000 2 C9_0 C -0.6769466501 0.7608361017 -0.8403424396 C3 -0.4854364000 2 C1_0 C -0.7103909400 0.3471496013 -0.9565522109 C4 -0.1639421000 3 C10_0 C -0.7137035058 0.6201535406 -0.8618702872 C3 -0.1193350000 2 C2_0 C -0.5170341271 0.8714556309 -0.8720888449 C3 0.4659746000 2 H0_0 H -0.5951379161 0.9954619262 -0.8780813327 H 0.3325750000 0 C0_0 C -0.6929955882 0.8924287697 -0.7798107494 C2 0.5043514000 1 H1_0 H -0.7169873511 0.3431540987 -1.0406192922 H 0.0677642000 0 H2_0 H -0.7542805695 0.3246372968 -0.9260183321 H 0.0677642000 0 H3_0 H -0.6787596742 0.2494879773 -0.9310671025 H 0.0677642000 0 H8_0 H -0.7584982541 0.6021745800 -0.8351596191 H 0.1201610000 0 C3_0 C -0.4815605128 1.0170829339 -0.8680979665 C3 -0.3694294000 2 C7_0 C -0.4846667835 0.7237117993 -0.8656300445 C3 -0.1393062000 2 N2_0 N -0.7055914809 1.0019176953 -0.7291064500 N -0.4826460000 1 N1_0 N -0.5088084796 1.1747665464 -0.8770443223 N 0.6580224000 2 C4_0 C -0.4175080989 1.0109364808 -0.8543614100 C3 -0.0094750000 2 C6_0 C -0.4217692159 0.7207859730 -0.8520381814 C3 -0.1201610000 2 H7_0 H -0.5093597889 0.6095297873 -0.8690387683 H 0.1201610000 0 O0_0 O -0.4754477643 1.2966992605 -0.8756759054 O1 -0.3770620000 2 O1_0 O -0.5662914817 1.1871038835 -0.8864494177 O1 -0.3770620000 2 C5_0 C -0.3875544842 0.8644270047 -0.8453971266 C3 -0.1201610000 2 H4_0 H -0.3929980524 1.1252399920 -0.8504767597 H 0.1201610000 0 H6_0 H -0.3984783021 0.6045722748 -0.8450316815 H 0.1201610000 0 H5_0 H -0.3381235329 0.8595576750 -0.8326523407 H 0.1201610000 0 H1_1 H -0.7186329717 0.8482262432 -1.0782734791 H 0.0677642000 0 C1_1 C -0.7569523056 0.9331646099 -1.0791875531 C4 -0.1639421000 3 C11_1 C -0.8153994677 0.8411612765 -1.0862083175 C3 0.0995224000 2 H2_1 H -0.7549707346 1.0156933574 -1.1444757022 H 0.0677642000 0 H3_1 H -0.7508173933 1.0064049074 -1.0089894037 H 0.0677642000 0 S0_1 S -0.8842282461 0.9431488368 -1.1072996711 S2 -0.0456008000 3 C10_1 C -0.8244991589 0.6783170604 -1.0772437697 C3 -0.1193350000 2 C8_1 C -0.9262863154 0.7677873556 -1.1039671175 C3 0.4517458000 2 C9_1 C -0.8873058289 0.6340887518 -1.0867973374 C3 -0.4854364000 2 H8_1 H -0.7876420838 0.5910707427 -1.0657357723 H 0.1201610000 0 N0_1 N -0.9881947966 0.7521345622 -1.1199772247 N -0.5066723000 2 C0_1 C -0.9092686718 0.4743341189 -1.0860094203 C2 0.5043514000 1 C2_1 C -1.0340923897 0.8633255081 -1.1348253206 C3 0.4659746000 2 H0_1 H -1.0052460217 0.6351702128 -1.1240309606 H 0.3325750000 0 N2_1 N -0.9288584064 0.3425472915 -1.0870708281 N -0.4826460000 1 C3_1 C -1.0961486828 0.8108128208 -1.1549914747 C3 -0.3694294000 2 C7_1 C -1.0238834916 1.0319178479 -1.1309609339 C3 -0.1393062000 2 N1_1 N -1.1126400038 0.6441003705 -1.1624142755 N 0.6580224000 2 C4_1 C -1.1438632845 0.9237580723 -1.1704273510 C3 -0.0094750000 2 C6_1 C -1.0714919198 1.1407895858 -1.1457683957 C3 -0.1201610000 2 H7_1 H -0.9782557208 1.0809081522 -1.1145823899 H 0.1201610000 0 O0_1 O -1.0714464906 0.5369453275 -1.1511852675 O1 -0.3770620000 2 O1_1 O -1.1674470760 0.6052356999 -1.1808276728 O1 -0.3770620000 2 C5_1 C -1.1319302105 1.0874550616 -1.1657597337 C3 -0.1201610000 2 H4_1 H -1.1899428920 0.8783511902 -1.1879169637 H 0.1201610000 0 H6_1 H -1.0617581852 1.2698455701 -1.1418433203 H 0.1201610000 0 H5_1 H -1.1687859117 1.1747076587 -1.1785898145 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 7.7794026858 _cell_length_b 12.0317861645 _cell_length_c 13.7088195236 _cell_angle_alpha 79.0040419307 _cell_angle_beta 86.4696309467 _cell_angle_gamma 107.1484975064 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7815168445 0.1038288426 0.0829736264 S2 -0.0456008000 3 C8_0 C 0.8362617167 0.0802041572 -0.0336544676 C3 0.4517458000 2 C11_0 C 0.9156177264 0.2526192074 0.0517875644 C3 0.0995224000 2 N0_0 N 0.7768729963 -0.0243891686 -0.0652425287 N -0.5066723000 2 C9_0 C 0.9551194454 0.1857256046 -0.0947758732 C3 -0.4854364000 2 C1_0 C 0.9219958096 0.3303550982 0.1250299356 C4 -0.1639421000 3 C10_0 C 0.9993753254 0.2823176385 -0.0444803954 C3 -0.1193350000 2 C2_0 C 0.6597118631 -0.1341766148 -0.0192150896 C3 0.4659746000 2 H0_0 H 0.8296651443 -0.0247256289 -0.1364862563 H 0.3325750000 0 C0_0 C 1.0172165736 0.1953434312 -0.1956920418 C2 0.5043514000 1 H1_0 H 0.7929617424 0.3486697502 0.1369665756 H 0.0677642000 0 H2_0 H 1.0282409241 0.4160570079 0.0961197195 H 0.0677642000 0 H3_0 H 0.9518652215 0.2904754316 0.1984225488 H 0.0677642000 0 H8_0 H 1.0918817914 0.3701774941 -0.0802911240 H 0.1201610000 0 C3_0 C 0.6294922507 -0.2315604799 -0.0691254174 C3 -0.3694294000 2 C7_0 C 0.5627752985 -0.1585006545 0.0771510222 C3 -0.1393062000 2 N2_0 N 1.0659964152 0.2037191790 -0.2801562059 N -0.4826460000 1 N1_0 N 0.7228329250 -0.2209414536 -0.1653574993 N 0.6580224000 2 C4_0 C 0.5069502175 -0.3443214420 -0.0242426572 C3 -0.0094750000 2 C6_0 C 0.4446632961 -0.2706991118 0.1203651661 C3 -0.1201610000 2 H7_0 H 0.5769262917 -0.0886592444 0.1188927269 H 0.1201610000 0 O0_0 O 0.8311673692 -0.1203648628 -0.2114657107 O1 -0.3770620000 2 O1_0 O 0.6976139631 -0.3101450013 -0.2026947141 O1 -0.3770620000 2 C5_0 C 0.4152862198 -0.3647208960 0.0701347974 C3 -0.1201610000 2 H4_0 H 0.4863041122 -0.4138020230 -0.0668170668 H 0.1201610000 0 H6_0 H 0.3724581538 -0.2842202749 0.1944966144 H 0.1201610000 0 H5_0 H 0.3226486214 -0.4528092061 0.1050992809 H 0.1201610000 0 H6_1 H 0.9040032578 0.0147654924 0.3267488528 H 0.1201610000 0 C6_1 C 0.8299787872 0.0017146410 0.4001842119 C3 -0.1201610000 2 C5_1 C 0.8660932854 0.0947631013 0.4516715724 C3 -0.1201610000 2 C7_1 C 0.7057039982 -0.1085040456 0.4429120652 C3 -0.1393062000 2 C4_1 C 0.7765646830 0.0755762471 0.5464632956 C3 -0.0094750000 2 H5_1 H 0.9677616499 0.1799530366 0.4180081708 H 0.1201610000 0 C2_1 C 0.6090559307 -0.1311028655 0.5388278876 C3 0.4659746000 2 H7_1 H 0.6890192644 -0.1796697190 0.4023973608 H 0.1201610000 0 C3_1 C 0.6470600061 -0.0350627925 0.5903023393 C3 -0.3694294000 2 H4_1 H 0.8045583053 0.1439500310 0.5902103237 H 0.1201610000 0 N0_1 N 0.4855409908 -0.2400120977 0.5822482647 N -0.5066723000 2 N1_1 N 0.5541787637 -0.0450178377 0.6866575680 N 0.6580224000 2 C8_1 C 0.4063326526 -0.3351554402 0.5410061148 C3 0.4517458000 2 H0_1 H 0.4404002820 -0.2445882556 0.6558251654 H 0.3325750000 0 O0_1 O 0.4446009382 -0.1452898626 0.7321354156 O1 -0.3770620000 2 O1_1 O 0.5811506756 0.0443959784 0.7238074810 O1 -0.3770620000 2 S0_1 S 0.3838373723 -0.3298515456 0.4154780814 S2 -0.0456008000 3 C9_1 C 0.3148772230 -0.4502204445 0.5974809595 C3 -0.4854364000 2 C11_1 C 0.2531546448 -0.4791119540 0.4379909194 C3 0.0995224000 2 C0_1 C 0.3106073556 -0.4803753853 0.7022840212 C2 0.5043514000 1 C10_1 C 0.2280840946 -0.5307803767 0.5378316107 C3 -0.1193350000 2 C1_1 C 0.1881248367 -0.5336956529 0.3526710027 C4 -0.1639421000 3 N2_1 N 0.3087630116 -0.5029848339 0.7893986796 N -0.4826460000 1 H8_1 H 0.1522941738 -0.6239141740 0.5698499776 H 0.1201610000 0 H1_1 H 0.1049532427 -0.4870858241 0.3099657912 H 0.0677642000 0 H2_1 H 0.3005175047 -0.5341078525 0.3002816547 H 0.0677642000 0 H3_1 H 0.1040754052 -0.6266192584 0.3815112255 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_59 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 44.0051849075 _cell_length_b 3.9373580529 _cell_length_c 31.8405834788 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.7250379659 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0877420454 0.8476405308 -0.3908714747 S2 -0.0456008000 3 C8_0 C -0.0986993871 0.7960579306 -0.4509298345 C3 0.4517458000 2 C11_0 C -0.0465439832 0.6588939734 -0.3682162074 C3 0.0995224000 2 N0_0 N -0.1293724962 0.8944900161 -0.4919922872 N -0.5066723000 2 C9_0 C -0.0711525699 0.6314867053 -0.4529604241 C3 -0.4854364000 2 C1_0 C -0.0220795063 0.6160813921 -0.3146196905 C4 -0.1639421000 3 C10_0 C -0.0417613879 0.5579933559 -0.4055627490 C3 -0.1193350000 2 C2_0 C -0.1586331815 1.0632080529 -0.4981379219 C3 0.4659746000 2 H0_0 H -0.1318660913 0.8369784150 -0.5254443700 H 0.3325750000 0 C0_0 C -0.0731371868 0.5366539210 -0.4969364171 C2 0.5043514000 1 H1_0 H -0.0146347131 0.8606631256 -0.2953587326 H 0.0677642000 0 H2_0 H 0.0021071458 0.4876548178 -0.3080357596 H 0.0677642000 0 H3_0 H -0.0343401271 0.4638021911 -0.2982689525 H 0.0677642000 0 H8_0 H -0.0180718456 0.4285931843 -0.3997197716 H 0.1201610000 0 C3_0 C -0.1875769214 1.1322015760 -0.5464402745 C3 -0.3694294000 2 C7_0 C -0.1622718034 1.1773113833 -0.4588359673 C3 -0.1393062000 2 N2_0 N -0.0749481680 0.4504159827 -0.5333742989 N -0.4826460000 1 N1_0 N -0.1876795451 1.0301924812 -0.5897769816 N 0.6580224000 2 C4_0 C -0.2178987495 1.3018763507 -0.5534210215 C3 -0.0094750000 2 C6_0 C -0.1922269377 1.3477732649 -0.4665378052 C3 -0.1201610000 2 H7_0 H -0.1412980651 1.1333422569 -0.4213491424 H 0.1201610000 0 O0_0 O -0.2136899079 1.1017016262 -0.6305449490 O1 -0.3770620000 2 O1_0 O -0.1615007418 0.8681068153 -0.5860231015 O1 -0.3770620000 2 C5_0 C -0.2203563503 1.4107596292 -0.5140978750 C3 -0.1201610000 2 H4_0 H -0.2394889198 1.3429989028 -0.5905160838 H 0.1201610000 0 H6_0 H -0.1936620553 1.4320910427 -0.4349684689 H 0.1201610000 0 H5_0 H -0.2440277786 1.5430895550 -0.5204237056 H 0.1201610000 0 N2_1 N -0.0713688004 0.0576556995 -0.2827846139 N -0.4826460000 1 C0_1 C -0.0708115580 0.1095483676 -0.2461592325 C2 0.5043514000 1 C9_1 C -0.0703950587 0.1715365564 -0.2023165012 C3 -0.4854364000 2 C8_1 C -0.0983521512 0.3309141333 -0.2007332031 C3 0.4517458000 2 C10_1 C -0.0422222011 0.0765247417 -0.1549724110 C3 -0.1193350000 2 S0_1 S -0.0890826221 0.3552419590 -0.1411045953 S2 -0.0456008000 3 N0_1 N -0.1281977640 0.4422287777 -0.2419802920 N -0.5066723000 2 C11_1 C -0.0481415779 0.1596194672 -0.1180226436 C3 0.0995224000 2 H8_1 H -0.0185159886 -0.0538643224 -0.1488961845 H 0.1201610000 0 C2_1 C -0.1576164709 0.6109098413 -0.2486627810 C3 0.4659746000 2 H0_1 H -0.1298836164 0.3940459561 -0.2751678802 H 0.3325750000 0 C1_1 C -0.0249543896 0.0946487660 -0.0646222216 C4 -0.1639421000 3 C3_1 C -0.1856605099 0.6930929103 -0.2970999882 C3 -0.3694294000 2 C7_1 C -0.1621929276 0.7132669254 -0.2097194782 C3 -0.1393062000 2 H1_1 H -0.0009580290 -0.0381502383 -0.0580046817 H 0.0677642000 0 H2_1 H -0.0169861746 0.3313271295 -0.0433544124 H 0.0677642000 0 H3_1 H -0.0384888453 -0.0621433312 -0.0505548222 H 0.0677642000 0 N1_1 N -0.1844396809 0.6092962186 -0.3401177461 N 0.6580224000 2 C4_1 C -0.2162818068 0.8590660725 -0.3045483629 C3 -0.0094750000 2 C6_1 C -0.1924041539 0.8811125517 -0.2178688314 C3 -0.1201610000 2 H7_1 H -0.1417251052 0.6617813000 -0.1721810184 H 0.1201610000 0 O0_1 O -0.2091883072 0.6996368993 -0.3809281824 O1 -0.3770620000 2 O1_1 O -0.1582950015 0.4438718318 -0.3359182944 O1 -0.3770620000 2 C5_1 C -0.2199008779 0.9523211690 -0.2655564941 C3 -0.1201610000 2 H4_1 H -0.2372110032 0.9095658115 -0.3417617074 H 0.1201610000 0 H6_1 H -0.1946601682 0.9548528736 -0.1865474231 H 0.1201610000 0 H5_1 H -0.2437971866 1.0815701930 -0.2721233363 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_60 _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 3.9765855563 _cell_length_b 19.0553806381 _cell_length_c 30.9030727260 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4939351005 0.4053537497 0.8219665576 S2 -0.0456008000 3 C8_0 C 0.3933701433 0.4207462191 0.7683560193 C3 0.4517458000 2 C11_0 C 0.6687294900 0.3235522160 0.8106198358 C3 0.0995224000 2 N0_0 N 0.2279574727 0.4774876716 0.7512301771 N -0.5066723000 2 C9_0 C 0.4963796444 0.3639098284 0.7426569612 C3 -0.4854364000 2 C1_0 C 0.8042205595 0.2781693845 0.8458194377 C4 -0.1639421000 3 C10_0 C 0.6538635537 0.3097038640 0.7672350890 C3 -0.1193350000 2 C2_0 C 0.1158440718 0.5389029349 0.7692254007 C3 0.4659746000 2 H0_0 H 0.1663359750 0.4747141467 0.7186257233 H 0.3325750000 0 C0_0 C 0.4307982093 0.3598588758 0.6979927052 C2 0.5043514000 1 H1_0 H 0.9581922228 0.3079282688 0.8688995694 H 0.0677642000 0 H2_0 H 0.9595819335 0.2364574671 0.8316422476 H 0.0677642000 0 H3_0 H 0.6002806092 0.2532014345 0.8642465857 H 0.0677642000 0 H8_0 H 0.7550761134 0.2622140759 0.7526916655 H 0.1201610000 0 C3_0 C -0.0644161611 0.5887023838 0.7431567843 C3 -0.3694294000 2 C7_0 C 0.1704530694 0.5572773921 0.8129232528 C3 -0.1393062000 2 N2_0 N 0.3664332061 0.3556426901 0.6610844887 N -0.4826460000 1 N1_0 N -0.1500774374 0.5759869476 0.6987489598 N 0.6580224000 2 C4_0 C -0.1718748544 0.6529550589 0.7606706213 C3 -0.0094750000 2 C6_0 C 0.0610675855 0.6207408901 0.8294407386 C3 -0.1201610000 2 H7_0 H 0.3072036771 0.5224880443 0.8345619401 H 0.1201610000 0 O0_0 O -0.0484077322 0.5204021364 0.6804422187 O1 -0.3770620000 2 O1_0 O -0.3252088680 0.6199342436 0.6788855946 O1 -0.3770620000 2 C5_0 C -0.1097031535 0.6694904742 0.8034114583 C3 -0.1201610000 2 H4_0 H -0.3063903259 0.6885892924 0.7393386625 H 0.1201610000 0 H6_0 H 0.1135173263 0.6317871609 0.8633000451 H 0.1201610000 0 H5_0 H -0.1942570614 0.7194014620 0.8167167170 H 0.1201610000 0 O0_1 O 0.3575650510 0.3354666617 0.9248201877 O1 -0.3770620000 2 N1_1 N 0.2248779103 0.3837056258 0.9462012486 N 0.6580224000 2 O1_1 O 0.0419188547 0.4296062964 0.9282802809 O1 -0.3770620000 2 C3_1 C 0.2809375837 0.3866152643 0.9920468834 C3 -0.3694294000 2 C2_1 C 0.1653654861 0.4436303888 1.0184593586 C3 0.4659746000 2 C4_1 C 0.4578177029 0.3301013681 1.0104008486 C3 -0.0094750000 2 N0_1 N -0.0086914445 0.4978615634 1.0000009952 N -0.5066723000 2 C7_1 C 0.2416481154 0.4401568019 1.0630948483 C3 -0.1393062000 2 C5_1 C 0.5231467661 0.3279430900 1.0542504533 C3 -0.1201610000 2 H4_1 H 0.5416018839 0.2885855279 0.9887831696 H 0.1201610000 0 C8_1 C -0.1204325679 0.5606958325 1.0161225855 C3 0.4517458000 2 H0_1 H -0.0447286148 0.4893540749 0.9671205469 H 0.3325750000 0 C6_1 C 0.4151624741 0.3838783540 1.0804432070 C3 -0.1201610000 2 H7_1 H 0.1587958449 0.4815340363 1.0848465125 H 0.1201610000 0 H5_1 H 0.6592007811 0.2836891670 1.0680614285 H 0.1201610000 0 S0_1 S -0.0685752652 0.5932715521 1.0678405387 S2 -0.0456008000 3 C9_1 C -0.2922869327 0.6094142670 0.9901929065 C3 -0.4854364000 2 H6_1 H 0.4702662181 0.3837964232 1.1149578427 H 0.1201610000 0 C11_1 C -0.2668371188 0.6721102258 1.0551949328 C3 0.0995224000 2 C0_1 C -0.3831532160 0.5948739583 0.9470913515 C2 0.5043514000 1 C10_1 C -0.3716624225 0.6723446530 1.0129975247 C3 -0.1193350000 2 C1_1 C -0.3154474983 0.7280186529 1.0883909022 C4 -0.1639421000 3 N2_1 N -0.4615235408 0.5805565489 0.9116201740 N -0.4826460000 1 H8_1 H -0.5084016878 0.7158292307 0.9984870133 H 0.1201610000 0 H1_1 H -0.0754756919 0.7473732963 1.1013106244 H 0.0677642000 0 H2_1 H -0.4635383316 0.7084323792 1.1159011663 H 0.0677642000 0 H3_1 H -0.4493722355 0.7723985892 1.0736608165 H 0.0677642000 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 40.1703961871 _cell_length_b 3.8724434326 _cell_length_c 15.1817072920 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.7510946905 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6629636610 0.7025544792 -0.2760309136 S2 -0.0456008000 3 C8_0 C -0.6529434840 0.8189799172 -0.3818494333 C3 0.4517458000 2 C11_0 C -0.7042168538 0.8300736446 -0.2913206856 C3 0.0995224000 2 N0_0 N -0.6224407965 0.7958129987 -0.4194867469 N -0.5066723000 2 C9_0 C -0.6809835912 0.9557288459 -0.4270659313 C3 -0.4854364000 2 C1_0 C -0.7281457488 0.7958907316 -0.2187266627 C4 -0.1639421000 3 C10_0 C -0.7098159241 0.9588625557 -0.3743734176 C3 -0.1193350000 2 C2_0 C -0.5921862204 0.6790496351 -0.3877258396 C3 0.4659746000 2 H0_0 H -0.6205862306 0.8962645311 -0.4825683440 H 0.3325750000 0 C0_0 C -0.6798027012 1.0852841509 -0.5135436741 C2 0.5043514000 1 H1_0 H -0.7184098227 0.9220693553 -0.1584966062 H 0.0677642000 0 H2_0 H -0.7329018100 0.5244663160 -0.2022714780 H 0.0677642000 0 H3_0 H -0.7519252800 0.9172958607 -0.2384309451 H 0.0677642000 0 H8_0 H -0.7338206308 1.0585325872 -0.3975991969 H 0.1201610000 0 C3_0 C -0.5631493353 0.7174958678 -0.4396816320 C3 -0.3694294000 2 C7_0 C -0.5875389741 0.5203597480 -0.3044310971 C3 -0.1393062000 2 N2_0 N -0.6783421414 1.1968948651 -0.5850814765 N -0.4826460000 1 N1_0 N -0.5640007122 0.8805597419 -0.5246966252 N 0.6580224000 2 C4_0 C -0.5318468170 0.6041388396 -0.4077135522 C3 -0.0094750000 2 C6_0 C -0.5564987054 0.4065920133 -0.2746559827 C3 -0.1201610000 2 H7_0 H -0.6085413743 0.4829251201 -0.2619439916 H 0.1201610000 0 O0_0 O -0.5914792640 0.9903887217 -0.5571915885 O1 -0.3770620000 2 O1_0 O -0.5375875335 0.9142511098 -0.5648634170 O1 -0.3770620000 2 C5_0 C -0.5283634514 0.4473452782 -0.3262933902 C3 -0.1201610000 2 H4_0 H -0.5104355672 0.6483098564 -0.4481875674 H 0.1201610000 0 H6_0 H -0.5542332158 0.2888044550 -0.2095934728 H 0.1201610000 0 H5_0 H -0.5039958162 0.3564472532 -0.3031851594 H 0.1201610000 0 H8_1 H -0.7696776779 0.5676724431 -0.3636307726 H 0.1201610000 0 C10_1 C -0.7935109166 0.4606773372 -0.3858028255 C3 -0.1193350000 2 C9_1 C -0.8221228147 0.4529264745 -0.3323630000 C3 -0.4854364000 2 C11_1 C -0.7991247756 0.3262209304 -0.4682713603 C3 0.0995224000 2 C0_1 C -0.8233948578 0.5842955424 -0.2460998048 C2 0.5043514000 1 C8_1 C -0.8499082782 0.3045824340 -0.3761895350 C3 0.4517458000 2 S0_1 S -0.8400743515 0.1865981282 -0.4820079310 S2 -0.0456008000 3 C1_1 C -0.7754155174 0.2971388421 -0.5415136871 C4 -0.1639421000 3 N2_1 N -0.8251387966 0.6973503238 -0.1747704610 N -0.4826460000 1 N0_1 N -0.8796289401 0.2577593327 -0.3358084604 N -0.5066723000 2 H1_1 H -0.7704061557 0.0268986099 -0.5586300108 H 0.0677642000 0 H2_1 H -0.7517125551 0.4207729579 -0.5220997785 H 0.0677642000 0 H3_1 H -0.7854947621 0.4240234519 -0.6012813396 H 0.0677642000 0 C2_1 C -0.9092672962 0.1177639681 -0.3651832511 C3 0.4659746000 2 H0_1 H -0.8803685795 0.3247995483 -0.2697165776 H 0.3325750000 0 C3_1 C -0.9356856781 0.0660007851 -0.3049790281 C3 -0.3694294000 2 C7_1 C -0.9156497699 0.0185108084 -0.4536337023 C3 -0.1393062000 2 N1_1 N -0.9332288137 0.1691125410 -0.2142706727 N 0.6580224000 2 C4_1 C -0.9659271974 -0.0854029275 -0.3336030204 C3 -0.0094750000 2 C6_1 C -0.9456761308 -0.1289253293 -0.4803911738 C3 -0.1201610000 2 H7_1 H -0.8972497024 0.0647424255 -0.5033480324 H 0.1201610000 0 O0_1 O -0.9569000859 0.1074703308 -0.1652894869 O1 -0.3770620000 2 O1_1 O -0.9073185266 0.3246132188 -0.1855842821 O1 -0.3770620000 2 C5_1 C -0.9710224884 -0.1842900122 -0.4202715771 C3 -0.1201610000 2 H4_1 H -0.9852329238 -0.1207519657 -0.2858162840 H 0.1201610000 0 H6_1 H -0.9494014104 -0.2000638953 -0.5494147970 H 0.1201610000 0 H5_1 H -0.9946740227 -0.2996259773 -0.4409761684 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 12.0314745474 _cell_length_b 12.8706658227 _cell_length_c 8.0051334227 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.9658412430 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0666721910 0.3158543072 -0.0935293138 S2 -0.0456008000 3 C8_0 C -0.1513775558 0.3843998238 0.0119125894 C3 0.4517458000 2 C11_0 C 0.0594458768 0.3377595978 0.0721669584 C3 0.0995224000 2 N0_0 N -0.2695547669 0.3929279813 -0.0419582607 N -0.5066723000 2 C9_0 C -0.0827312678 0.4218702757 0.1712367451 C3 -0.4854364000 2 C1_0 C 0.1724757803 0.2961956627 0.0595785848 C4 -0.1639421000 3 C10_0 C 0.0366807399 0.3950373453 0.2027933218 C3 -0.1193350000 2 C2_0 C -0.3447877370 0.3826609470 -0.2045836280 C3 0.4659746000 2 H0_0 H -0.3129255115 0.4053918902 0.0512542880 H 0.3325750000 0 C0_0 C -0.1277544221 0.4767781563 0.2902685054 C2 0.5043514000 1 H1_0 H 0.2421916880 0.3281624279 0.1657808452 H 0.0677642000 0 H2_0 H 0.1908274664 0.3174637352 -0.0630144030 H 0.0677642000 0 H3_0 H 0.1758635321 0.2109816942 0.0708819301 H 0.0677642000 0 H8_0 H 0.1021340495 0.4185662807 0.3200450732 H 0.1201610000 0 C3_0 C -0.4671151336 0.3775987286 -0.2276993597 C3 -0.3694294000 2 C7_0 C -0.3068613664 0.3787979384 -0.3563421736 C3 -0.1393062000 2 N2_0 N -0.1651197870 0.5209911348 0.3907948657 N -0.4826460000 1 N1_0 N -0.5169564624 0.3819656426 -0.0844153539 N 0.6580224000 2 C4_0 C -0.5445200753 0.3688420311 -0.3943966988 C3 -0.0094750000 2 C6_0 C -0.3845125075 0.3699650866 -0.5191206208 C3 -0.1201610000 2 H7_0 H -0.2153850333 0.3875843091 -0.3466989731 H 0.1201610000 0 O0_0 O -0.4511597420 0.3945703617 0.0679581466 O1 -0.3770620000 2 O1_0 O -0.6232558311 0.3735076456 -0.1112302579 O1 -0.3770620000 2 C5_0 C -0.5040130434 0.3645167890 -0.5397589485 C3 -0.1201610000 2 H4_0 H -0.6364709445 0.3677031544 -0.4040166935 H 0.1201610000 0 H6_0 H -0.3519987012 0.3699146064 -0.6331580181 H 0.1201610000 0 H5_0 H -0.5633496367 0.3591239920 -0.6695074835 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 3.9357048943 _cell_length_b 15.6376188872 _cell_length_c 19.5758240311 _cell_angle_alpha 102.2861699391 _cell_angle_beta 89.9735218846 _cell_angle_gamma 97.5387497047 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5821787185 0.1037332859 0.8188707703 S2 -0.0456008000 3 C8_0 C 0.6458263424 0.2083629062 0.8012513082 C3 0.4517458000 2 C11_0 C 0.8001081347 0.1386634270 0.8994981930 C3 0.0995224000 2 N0_0 N 0.5432217119 0.2338296088 0.7425384260 N -0.5066723000 2 C9_0 C 0.8325986614 0.2680578085 0.8564727525 C3 -0.4854364000 2 C1_0 C 0.8515695638 0.0763320529 0.9454438111 C4 -0.1639421000 3 C10_0 C 0.9171287195 0.2270186170 0.9115443708 C3 -0.1193350000 2 C2_0 C 0.3492200675 0.1897954571 0.6844890844 C3 0.4659746000 2 H0_0 H 0.6256472835 0.2987105519 0.7392992216 H 0.3325750000 0 C0_0 C 0.9310472793 0.3577576897 0.8559112135 C2 0.5043514000 1 H1_0 H 1.0008629442 0.1127927040 0.9924428408 H 0.0677642000 0 H2_0 H 0.9897971476 0.0226117587 0.9186717007 H 0.0677642000 0 H3_0 H 0.6071844792 0.0454924671 0.9619098092 H 0.0677642000 0 H8_0 H 1.0657169218 0.2621458498 0.9582327962 H 0.1201610000 0 C3_0 C 0.2953536479 0.2341891962 0.6290779779 C3 -0.3694294000 2 C7_0 C 0.1934952048 0.1012432256 0.6753984294 C3 -0.1393062000 2 N2_0 N 1.0148504058 0.4322143212 0.8549887485 N -0.4826460000 1 N1_0 N 0.4412803339 0.3237197928 0.6307743216 N 0.6580224000 2 C4_0 C 0.0987069446 0.1901140325 0.5688922856 C3 -0.0094750000 2 C6_0 C -0.0034238770 0.0596606870 0.6161202757 C3 -0.1201610000 2 H7_0 H 0.2242363571 0.0638634531 0.7153818068 H 0.1201610000 0 O0_0 O 0.3888418190 0.3572711826 0.5799946976 O1 -0.3770620000 2 O1_0 O 0.6226096166 0.3671319764 0.6834576350 O1 -0.3770620000 2 C5_0 C -0.0508001175 0.1036981389 0.5620332509 C3 -0.1201610000 2 H4_0 H 0.0673077710 0.2263316048 0.5281984942 H 0.1201610000 0 H6_0 H -0.1214252318 -0.0082770435 0.6123063609 H 0.1201610000 0 H5_0 H -0.2048605269 0.0711312960 0.5153167409 H 0.1201610000 0 N2_1 N 0.3777069735 -0.0847192486 0.8490192477 N -0.4826460000 1 C0_1 C 0.4751557547 -0.1509915135 0.8536056225 C2 0.5043514000 1 C9_1 C 0.5761626527 -0.2324930642 0.8586764417 C3 -0.4854364000 2 C8_1 C 0.7188743249 -0.2881447713 0.8034201024 C3 0.4517458000 2 C10_1 C 0.5277189252 -0.2702187605 0.9189199974 C3 -0.1193350000 2 S0_1 S 0.7770689180 -0.3860828934 0.8264657437 S2 -0.0456008000 3 N0_1 N 0.8188495981 -0.2629968327 0.7426448065 N -0.5066723000 2 C11_1 C 0.6229049346 -0.3528732120 0.9097364133 C3 0.0995224000 2 H8_1 H 0.4167551091 -0.2373922739 0.9666977071 H 0.1201610000 0 C2_1 C 0.9488075205 -0.3098221081 0.6832426652 C3 0.4659746000 2 H0_1 H 0.8339862792 -0.1965305313 0.7421764958 H 0.3325750000 0 C1_1 C 0.5948130528 -0.4136029963 0.9593012557 C4 -0.1639421000 3 C3_1 C 1.1061011697 -0.2653692458 0.6320118561 C3 -0.3694294000 2 C7_1 C 0.9356295998 -0.4026306945 0.6692307076 C3 -0.1393062000 2 H1_1 H 0.4814284591 -0.3823806719 1.0080055209 H 0.0677642000 0 H2_1 H 0.4311193740 -0.4756072546 0.9365196254 H 0.0677642000 0 H3_1 H 0.8452629877 -0.4308617461 0.9721728447 H 0.0677642000 0 N1_1 N 1.1355984263 -0.1712325814 0.6392798352 N 0.6580224000 2 C4_1 C 1.2432438972 -0.3130545834 0.5716195789 C3 -0.0094750000 2 C6_1 C 1.0716766582 -0.4483022898 0.6093216107 C3 -0.1201610000 2 H7_1 H 0.8047992599 -0.4405109702 0.7043819559 H 0.1201610000 0 O0_1 O 0.9892775022 -0.1258830614 0.6892200313 O1 -0.3770620000 2 O1_1 O 1.3039396340 -0.1362462759 0.5960326899 O1 -0.3770620000 2 C5_1 C 1.2277463749 -0.4036848258 0.5600018859 C3 -0.1201610000 2 H4_1 H 1.3631908872 -0.2767042212 0.5344537017 H 0.1201610000 0 H6_1 H 1.0539779855 -0.5199177414 0.6008557437 H 0.1201610000 0 H5_1 H 1.3351790715 -0.4391387069 0.5128142455 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_64 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2984708996 _cell_length_b 7.6195642003 _cell_length_c 21.6997601781 _cell_angle_alpha 81.6758974287 _cell_angle_beta 75.7635535150 _cell_angle_gamma 61.5192634691 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9344000892 0.5925974099 0.6301438447 S2 -0.0456008000 3 C8_0 C 1.1536539365 0.3954289414 0.6063654446 C3 0.4517458000 2 C11_0 C 0.8990004021 0.4831527248 0.7049876921 C3 0.0995224000 2 N0_0 N 1.2707980352 0.3743741824 0.5480481831 N -0.5066723000 2 C9_0 C 1.1978881041 0.2503674609 0.6558252838 C3 -0.4854364000 2 C1_0 C 0.7235922396 0.5867192601 0.7529799956 C4 -0.1639421000 3 C10_0 C 1.0506853211 0.3026994144 0.7110054212 C3 -0.1193350000 2 C2_0 C 1.2585286207 0.5008179617 0.4955721040 C3 0.4659746000 2 H0_0 H 1.3953335083 0.2427667138 0.5410960976 H 0.3325750000 0 C0_0 C 1.3710294894 0.0769037608 0.6520896693 C2 0.5043514000 1 H1_0 H 0.5987266241 0.6385139072 0.7328183561 H 0.0677642000 0 H2_0 H 0.7169169545 0.7186989913 0.7706927542 H 0.0677642000 0 H3_0 H 0.7178949825 0.4842230313 0.7936073500 H 0.0677642000 0 H8_0 H 1.0582468509 0.2054156946 0.7532584109 H 0.1201610000 0 C3_0 C 1.4141303794 0.4502409762 0.4425910797 C3 -0.3694294000 2 C7_0 C 1.0986352735 0.6853611727 0.4904408731 C3 -0.1393062000 2 N2_0 N 1.5167132307 -0.0651017587 0.6494918072 N -0.4826460000 1 N1_0 N 1.5861592085 0.2690573027 0.4411717985 N 0.6580224000 2 C4_0 C 1.4052303168 0.5811220475 0.3893693840 C3 -0.0094750000 2 C6_0 C 1.0926806269 0.8117956420 0.4373744371 C3 -0.1201610000 2 H7_0 H 0.9751869086 0.7311325324 0.5285349215 H 0.1201610000 0 O0_0 O 1.5986596442 0.1386693404 0.4856686813 O1 -0.3770620000 2 O1_0 O 1.7214275511 0.2432808333 0.3961844915 O1 -0.3770620000 2 C5_0 C 1.2471122041 0.7606372798 0.3864378430 C3 -0.1201610000 2 H4_0 H 1.5261903844 0.5373172635 0.3504756995 H 0.1201610000 0 H6_0 H 0.9650814170 0.9513496319 0.4355055099 H 0.1201610000 0 H5_0 H 1.2447650911 0.8601163597 0.3449584504 H 0.1201610000 0 H5_1 H 0.9548610618 0.9174371659 0.7086140632 H 0.1201610000 0 C5_1 C 0.9885417968 0.8640711483 0.7553304173 C3 -0.1201610000 2 C4_1 C 1.1528028732 0.6938878453 0.7606583390 C3 -0.0094750000 2 C6_1 C 0.8686408421 0.9659968746 0.8104899204 C3 -0.1201610000 2 C3_1 C 1.2022008199 0.6238187749 0.8201938279 C3 -0.3694294000 2 H4_1 H 1.2476193407 0.6122254644 0.7187867636 H 0.1201610000 0 C7_1 C 0.9141234376 0.8989231218 0.8696761142 C3 -0.1393062000 2 H6_1 H 0.7381115057 1.1008473961 0.8071457719 H 0.1201610000 0 N1_1 N 1.3758219822 0.4460122212 0.8203893321 N 0.6580224000 2 C2_1 C 1.0824359096 0.7266413701 0.8771989537 C3 0.4659746000 2 H7_1 H 0.8180141816 0.9849647131 0.9107312842 H 0.1201610000 0 O0_1 O 1.4400267881 0.3889741134 0.8710478810 O1 -0.3770620000 2 O1_1 O 1.4620269770 0.3506798689 0.7705719649 O1 -0.3770620000 2 N0_1 N 1.1328197300 0.6571591774 0.9348811732 N -0.5066723000 2 C8_1 C 1.0377296192 0.7144397024 0.9957323252 C3 0.4517458000 2 H0_1 H 1.2660684661 0.5377064242 0.9300142584 H 0.3325750000 0 S0_1 S 0.8134049172 0.9046551023 1.0181075394 S2 -0.0456008000 3 C9_1 C 1.1139079229 0.6201487857 1.0496486350 C3 -0.4854364000 2 C11_1 C 0.8190807556 0.8614971304 1.0986394351 C3 0.0995224000 2 C0_1 C 1.2941758310 0.4575731747 1.0468587707 C2 0.5043514000 1 C10_1 C 0.9868648696 0.7056269122 1.1074434078 C3 -0.1193350000 2 C1_1 C 0.6553870104 0.9877560714 1.1472020080 C4 -0.1639421000 3 N2_1 N 1.4434207443 0.3215151585 1.0445734258 N -0.4826460000 1 H8_1 H 1.0206919896 0.6502658364 1.1540129159 H 0.1201610000 0 H1_1 H 0.5268449939 0.9858964644 1.1432203345 H 0.0677642000 0 H2_1 H 0.6277776330 1.1445750041 1.1416192276 H 0.0677642000 0 H3_1 H 0.6812594360 0.9321755530 1.1951200863 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_65 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9979726915 _cell_length_b 12.1174609678 _cell_length_c 13.6515142015 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.9320134086 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6041860696 0.9211559923 -0.1983872336 S2 -0.0456008000 3 C8_0 C -0.4031450354 0.9736048249 -0.0954244106 C3 0.4517458000 2 C11_0 C -0.6496825188 1.0418732766 -0.2748780276 C3 0.0995224000 2 N0_0 N -0.2865268388 0.9217312938 -0.0012280282 N -0.5066723000 2 C9_0 C -0.3734904242 1.0819190978 -0.1209354266 C3 -0.4854364000 2 C1_0 C -0.8194420007 1.0493837380 -0.3807148042 C4 -0.1639421000 3 C10_0 C -0.5146415389 1.1188273457 -0.2230559970 C3 -0.1193350000 2 C2_0 C -0.2947036111 0.8208387889 0.0416164733 C3 0.4659746000 2 H0_0 H -0.1700426321 0.9654359956 0.0510293849 H 0.3325750000 0 C0_0 C -0.2209292175 1.1460846677 -0.0509119410 C2 0.5043514000 1 H1_0 H -0.8041796233 1.0015321444 -0.4448262713 H 0.0677642000 0 H2_0 H -0.8478393981 1.1355609753 -0.4076486534 H 0.0677642000 0 H3_0 H -0.9423751229 1.0171603712 -0.3738159652 H 0.0677642000 0 H8_0 H -0.5156025992 1.2010765309 -0.2550939175 H 0.1201610000 0 C3_0 C -0.1473539411 0.7860670392 0.1431613087 C3 -0.3694294000 2 C7_0 C -0.4447561511 0.7470113296 -0.0087300191 C3 -0.1393062000 2 N2_0 N -0.0924181666 1.1978890583 0.0079549555 N -0.4826460000 1 N1_0 N 0.0109909834 0.8543256983 0.2040071152 N 0.6580224000 2 C4_0 C -0.1541430109 0.6834623364 0.1891063676 C3 -0.0094750000 2 C6_0 C -0.4499584160 0.6468138421 0.0385561884 C3 -0.1201610000 2 H7_0 H -0.5630499182 0.7689651143 -0.0845065576 H 0.1201610000 0 O0_0 O 0.1443598449 0.8160155554 0.2852757800 O1 -0.3770620000 2 O1_0 O 0.0118011904 0.9534738030 0.1741685911 O1 -0.3770620000 2 C5_0 C -0.3044796083 0.6136788203 0.1377894035 C3 -0.1201610000 2 H4_0 H -0.0406498521 0.6618813421 0.2672311090 H 0.1201610000 0 H6_0 H -0.5717002629 0.5945257190 -0.0030515291 H 0.1201610000 0 H5_0 H -0.3079751953 0.5348939588 0.1752031777 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_66 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.8407207824 _cell_length_b 4.1647530954 _cell_length_c 35.9653634047 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.9793534367 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0442726222 0.7485025767 0.8301467518 S2 -0.0456008000 3 C8_0 C 0.0317892106 0.5332500323 0.8677614309 C3 0.4517458000 2 C11_0 C -0.0649691291 0.8026236470 0.7983481030 C3 0.0995224000 2 N0_0 N 0.1030497819 0.4085814090 0.9028980452 N -0.5066723000 2 C9_0 C -0.0550589050 0.5044518423 0.8556801338 C3 -0.4854364000 2 C1_0 C -0.0994413411 0.9766857065 0.7570342811 C4 -0.1639421000 3 C10_0 C -0.1093448728 0.6612635314 0.8162136253 C3 -0.1193350000 2 C2_0 C 0.1243491127 0.4449376177 0.9447448169 C3 0.4659746000 2 H0_0 H 0.1483957367 0.2893188344 0.8983344505 H 0.3325750000 0 C0_0 C -0.0852385700 0.3250106790 0.8790320819 C2 0.5043514000 1 H1_0 H -0.0612139716 1.1904411218 0.7595853962 H 0.0677642000 0 H2_0 H -0.1652577174 1.0548434627 0.7468257766 H 0.0677642000 0 H3_0 H -0.1008961302 0.8227633754 0.7318430922 H 0.0677642000 0 H8_0 H -0.1788534807 0.6658643456 0.8013500159 H 0.1201610000 0 C3_0 C 0.1997676822 0.3008194724 0.9783417506 C3 -0.3694294000 2 C7_0 C 0.0736635662 0.6326992339 0.9569181067 C3 -0.1393062000 2 N2_0 N -0.1094955041 0.1738977765 0.8985617400 N -0.4826460000 1 N1_0 N 0.2556572567 0.1005911471 0.9704505521 N 0.6580224000 2 C4_0 C 0.2212050877 0.3458725993 1.0211627609 C3 -0.0094750000 2 C6_0 C 0.0954473660 0.6696674378 0.9991307519 C3 -0.1201610000 2 H7_0 H 0.0170719753 0.7532347375 0.9324880364 H 0.1201610000 0 O0_0 O 0.3208485534 -0.0176146778 1.0010340763 O1 -0.3770620000 2 O1_0 O 0.2376594601 0.0436893694 0.9324581160 O1 -0.3770620000 2 C5_0 C 0.1694922274 0.5258833019 1.0317532149 C3 -0.1201610000 2 H4_0 H 0.2791007858 0.2300557693 1.0452159181 H 0.1201610000 0 H6_0 H 0.0552005436 0.8163690693 1.0074734210 H 0.1201610000 0 H5_0 H 0.1845874621 0.5583058456 1.0646631293 H 0.1201610000 0 O0_1 O 0.2020850058 0.3101145328 0.8494442522 O1 -0.3770620000 2 N1_1 N 0.2669231862 0.2205551054 0.8478233881 N 0.6580224000 2 O1_1 O 0.2610802811 0.0326262486 0.8187838183 O1 -0.3770620000 2 C3_1 C 0.3499674844 0.3296882764 0.8795862718 C3 -0.3694294000 2 C2_1 C 0.4274519194 0.2382645184 0.8795782735 C3 0.4659746000 2 C4_1 C 0.3522276039 0.5276567019 0.9116930161 C3 -0.0094750000 2 N0_1 N 0.4233739829 0.0504110739 0.8473233645 N -0.5066723000 2 C7_1 C 0.5049625100 0.3507341046 0.9136670421 C3 -0.1393062000 2 C5_1 C 0.4292926336 0.6352177967 0.9444046258 C3 -0.1201610000 2 H4_1 H 0.2921001010 0.5969579788 0.9101549739 H 0.1201610000 0 C8_1 C 0.4846224999 -0.0630442088 0.8382754310 C3 0.4517458000 2 H0_1 H 0.3600615482 -0.0078100898 0.8259637849 H 0.3325750000 0 C6_1 C 0.5058406813 0.5435527501 0.9452752263 C3 -0.1201610000 2 H7_1 H 0.5658551238 0.2835176728 0.9158917637 H 0.1201610000 0 H5_1 H 0.4294314060 0.7901431783 0.9688372201 H 0.1201610000 0 S0_1 S 0.5946089450 -0.0199838963 0.8681834036 S2 -0.0456008000 3 C9_1 C 0.4643587542 -0.2400453436 0.8013184107 C3 -0.4854364000 2 H6_1 H 0.5672741185 0.6263348077 0.9707698303 H 0.1201610000 0 C11_1 C 0.6139442520 -0.2324270547 0.8319769268 C3 0.0995224000 2 C0_1 C 0.3794650004 -0.3186290828 0.7711249891 C2 0.5043514000 1 C10_1 C 0.5385384579 -0.3325546552 0.7984254967 C3 -0.1193350000 2 C1_1 C 0.7030255560 -0.2952030703 0.8404891716 C4 -0.1639421000 3 N2_1 N 0.3085241208 -0.3831446593 0.7463944349 N -0.4826460000 1 H8_1 H 0.5352428266 -0.4736146145 0.7722316682 H 0.1201610000 0 H1_1 H 0.7411102545 -0.0750230934 0.8466963476 H 0.0677642000 0 H2_1 H 0.7378923437 -0.4528659099 0.8681646607 H 0.0677642000 0 H3_1 H 0.7007362573 -0.4155086011 0.8128287227 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 3.9231485538 _cell_length_b 19.6842641115 _cell_length_c 15.4691142536 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.6129189866 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1469884899 0.2127972835 0.3938831008 S2 -0.0456008000 3 C8_0 C -0.9059498944 0.2294067240 0.2875533752 C3 0.4517458000 2 C11_0 C -1.2514489440 0.1308703285 0.3666169978 C3 0.0995224000 2 N0_0 N -0.7275120358 0.2878173799 0.2569174201 N -0.5066723000 2 C9_0 C -0.9075365392 0.1725506416 0.2329097021 C3 -0.4854364000 2 C1_0 C -1.4603726939 0.0852630337 0.4358713872 C4 -0.1639421000 3 C10_0 C -1.1083041956 0.1175869238 0.2788970776 C3 -0.1193350000 2 C2_0 C -0.6900949708 0.3482356164 0.2974946625 C3 0.4659746000 2 H0_0 H -0.5850782012 0.2874759469 0.1913949254 H 0.3325750000 0 C0_0 C -0.7049955194 0.1692765009 0.1449780718 C2 0.5043514000 1 H1_0 H -1.6771363667 0.1118527763 0.4805430147 H 0.0677642000 0 H2_0 H -1.2956419643 0.0633148409 0.4774409545 H 0.0677642000 0 H3_0 H -1.5699312220 0.0432479403 0.4043416292 H 0.0677642000 0 H8_0 H -1.1465913323 0.0698828418 0.2469808660 H 0.1201610000 0 C3_0 C -0.4746610943 0.4009381837 0.2488113690 C3 -0.3694294000 2 C7_0 C -0.8555211336 0.3627063772 0.3868178493 C3 -0.1393062000 2 N2_0 N -0.5228265784 0.1662617466 0.0734089223 N -0.4826460000 1 N1_0 N -0.2763686785 0.3923068403 0.1591999521 N 0.6580224000 2 C4_0 C -0.4410455229 0.4639630077 0.2885328963 C3 -0.0094750000 2 C6_0 C -0.8136015069 0.4248109604 0.4247185742 C3 -0.1201610000 2 H7_0 H -1.0226638665 0.3254807278 0.4281412491 H 0.1201610000 0 O0_0 O -0.2999799514 0.3370214783 0.1189036337 O1 -0.3770620000 2 O1_0 O -0.0802910690 0.4391443296 0.1227936051 O1 -0.3770620000 2 C5_0 C -0.6078619613 0.4764468916 0.3758756353 C3 -0.1201610000 2 H4_0 H -0.2763999602 0.5019079521 0.2480088156 H 0.1201610000 0 H6_0 H -0.9445268081 0.4325243445 0.4941512147 H 0.1201610000 0 H5_0 H -0.5762862974 0.5254330945 0.4059174350 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 3.9130017156 _cell_length_b 18.2293463122 _cell_length_c 16.3176617622 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0265000184 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6862259625 0.0808154759 0.5817184730 S2 -0.0456008000 3 C8_0 C -0.7925935699 0.1364572361 0.6635806308 C3 0.4517458000 2 C11_0 C -0.8568067130 0.1414054834 0.5100309605 C3 0.0995224000 2 N0_0 N -0.7133863606 0.1261949401 0.7445997601 N -0.5066723000 2 C9_0 C -0.9617952388 0.1994080064 0.6350455664 C3 -0.4854364000 2 C1_0 C -0.8354384207 0.1243569898 0.4208217952 C4 -0.1639421000 3 C10_0 C -0.9933004212 0.2015189153 0.5478930891 C3 -0.1193350000 2 C2_0 C -0.5545631853 0.0696883699 0.7846798224 C3 0.4659746000 2 H0_0 H -0.7569184806 0.1701928892 0.7836267412 H 0.3325750000 0 C0_0 C -1.0884070929 0.2526736859 0.6898038043 C2 0.5043514000 1 H1_0 H -0.9238873412 0.0683584879 0.4071895524 H 0.0677642000 0 H2_0 H -0.5722266977 0.1295717285 0.3978836409 H 0.0677642000 0 H3_0 H -0.9918401288 0.1631625873 0.3857469146 H 0.0677642000 0 H8_0 H -1.1163475516 0.2464143061 0.5153034765 H 0.1201610000 0 C3_0 C -0.4533619473 0.0777474440 0.8686166429 C3 -0.3694294000 2 C7_0 C -0.4828767594 0.0015218634 0.7473368300 C3 -0.1393062000 2 N2_0 N -1.1941536398 0.2943372403 0.7382589411 N -0.4826460000 1 N1_0 N -0.5160435278 0.1432953208 0.9149028534 N 0.6580224000 2 C4_0 C -0.2872769345 0.0202840685 0.9099831407 C3 -0.0094750000 2 C6_0 C -0.3212692581 -0.0545395292 0.7894158474 C3 -0.1201610000 2 H7_0 H -0.5666140713 -0.0083614257 0.6847842134 H 0.1201610000 0 O0_0 O -0.6895170636 0.1944823247 0.8828785150 O1 -0.3770620000 2 O1_0 O -0.4004039551 0.1483289346 0.9859419015 O1 -0.3770620000 2 C5_0 C -0.2203415807 -0.0455475071 0.8714045086 C3 -0.1201610000 2 H4_0 H -0.2188585437 0.0299096450 0.9736175031 H 0.1201610000 0 H6_0 H -0.2760141847 -0.1066796970 0.7587952648 H 0.1201610000 0 H5_0 H -0.0933516624 -0.0899300042 0.9040613572 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_69 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5563029887 _cell_length_b 10.7201387532 _cell_length_c 13.5487703410 _cell_angle_alpha 96.1880510882 _cell_angle_beta 93.9936536030 _cell_angle_gamma 107.0882672264 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1568465726 0.3979523936 0.0856447053 S2 -0.0456008000 3 C8_0 C 0.3378660602 0.3658837324 0.1202819622 C3 0.4517458000 2 C11_0 C 0.0412046913 0.2329084041 0.0737499594 C3 0.0995224000 2 N0_0 N 0.4924783219 0.4545101189 0.1380820845 N -0.5066723000 2 C9_0 C 0.3067374616 0.2307146655 0.1254077286 C3 -0.4854364000 2 C1_0 C -0.1384500952 0.1924673470 0.0411605286 C4 -0.1639421000 3 C10_0 C 0.1377819700 0.1570418227 0.0982474381 C3 -0.1193350000 2 C2_0 C 0.5471499500 0.5889270218 0.1430533570 C3 0.4659746000 2 H0_0 H 0.5899699225 0.4162842536 0.1468949847 H 0.3325750000 0 C0_0 C 0.4300251894 0.1767796891 0.1571513911 C2 0.5043514000 1 H1_0 H -0.1871553129 0.0846448848 0.0281609914 H 0.0677642000 0 H2_0 H -0.1628577268 0.2305243587 -0.0285225885 H 0.0677642000 0 H3_0 H -0.2068209203 0.2282924922 0.0975830783 H 0.0677642000 0 H8_0 H 0.0907017635 0.0513572149 0.0993365712 H 0.1201610000 0 C3_0 C 0.7203241624 0.6573585527 0.1535303924 C3 -0.3694294000 2 C7_0 C 0.4400290642 0.6671100842 0.1389663069 C3 -0.1393062000 2 N2_0 N 0.5337332476 0.1338011329 0.1851054205 N -0.4826460000 1 N1_0 N 0.8428087795 0.5906830132 0.1571443065 N 0.6580224000 2 C4_0 C 0.7784011352 0.7953785376 0.1607333547 C3 -0.0094750000 2 C6_0 C 0.5003029070 0.8028466194 0.1451934027 C3 -0.1201610000 2 H7_0 H 0.3076745419 0.6213421681 0.1339732837 H 0.1201610000 0 O0_0 O 0.7979632795 0.4661562556 0.1535136484 O1 -0.3770620000 2 O1_0 O 0.9910674924 0.6551487573 0.1628953821 O1 -0.3770620000 2 C5_0 C 0.6699436448 0.8683192592 0.1567478518 C3 -0.1201610000 2 H4_0 H 0.9107157702 0.8422618291 0.1717646170 H 0.1201610000 0 H6_0 H 0.4144013673 0.8603208565 0.1431690239 H 0.1201610000 0 H5_0 H 0.7135072447 0.9753452719 0.1645927009 H 0.1201610000 0 C7_1 C 0.2284023372 0.4358522267 0.3667085457 C3 -0.1393062000 2 C2_1 C 0.1178711046 0.5112122258 0.3739338194 C3 0.4659746000 2 C6_1 C 0.1723828979 0.2997516098 0.3501594555 C3 -0.1201610000 2 H7_1 H 0.3600572441 0.4846836642 0.3714219442 H 0.1201610000 0 N0_1 N 0.1683447915 0.6461763239 0.3846144891 N -0.5066723000 2 C3_1 C -0.0536460606 0.4392592821 0.3680213944 C3 -0.3694294000 2 C5_1 C 0.0035449658 0.2308771237 0.3397870122 C3 -0.1201610000 2 H6_1 H 0.2614167882 0.2453732454 0.3430837350 H 0.1201610000 0 C8_1 C 0.3226340943 0.7351014638 0.3905484989 C3 0.4517458000 2 H0_1 H 0.0690527540 0.6826585952 0.3811263744 H 0.3325750000 0 N1_1 N -0.1791672325 0.5026560822 0.3767475190 N 0.6580224000 2 C4_1 C -0.1077015099 0.3008873736 0.3499713826 C3 -0.0094750000 2 H5_1 H -0.0371739703 0.1240835567 0.3225746396 H 0.1201610000 0 S0_1 S 0.5055112446 0.7098273868 0.4314086890 S2 -0.0456008000 3 C9_1 C 0.3526547532 0.8644617889 0.3683923445 C3 -0.4854364000 2 O0_1 O -0.3247601196 0.4347757351 0.3774608705 O1 -0.3770620000 2 O1_1 O -0.1393790526 0.6273605948 0.3836693636 O1 -0.3770620000 2 H4_1 H -0.2396323082 0.2521631282 0.3413992823 H 0.1201610000 0 C11_1 C 0.6210900596 0.8688572725 0.4188798871 C3 0.0995224000 2 C0_1 C 0.2311240308 0.9152721360 0.3289706884 C2 0.5043514000 1 C10_1 C 0.5227052044 0.9389366790 0.3855855248 C3 -0.1193350000 2 C1_1 C 0.8034204866 0.9115081080 0.4398730020 C4 -0.1639421000 3 N2_1 N 0.1337945690 0.9608232939 0.2954006351 N -0.4826460000 1 H8_1 H 0.5683076325 1.0403640870 0.3708857098 H 0.1201610000 0 H1_1 H 0.8616984652 0.8828936463 0.3749623253 H 0.0677642000 0 H2_1 H 0.8445026985 0.8688716422 0.5030162225 H 0.0677642000 0 H3_1 H 0.8490834881 1.0190477314 0.4577181428 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_70 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.5508989817 _cell_length_b 5.4759847185 _cell_length_c 27.8299963673 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.9588644981 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1919136068 0.7462052260 -0.3410100199 S2 -0.0456008000 3 C8_0 C 0.3021193937 0.7743260392 -0.3484312862 C3 0.4517458000 2 C11_0 C 0.1848236044 1.0013951181 -0.3039002285 C3 0.0995224000 2 N0_0 N 0.3552216405 0.6317825285 -0.3764414048 N -0.5066723000 2 C9_0 C 0.3320491532 0.9751367872 -0.3221411593 C3 -0.4854364000 2 C1_0 C 0.1001707273 1.0833157875 -0.2838210664 C4 -0.1639421000 3 C10_0 C 0.2643338689 1.1017826480 -0.2972937017 C3 -0.1193350000 2 C2_0 C 0.3390514837 0.4400603266 -0.4066472156 C3 0.4659746000 2 H0_0 H 0.4196175885 0.6812861131 -0.3783292705 H 0.3325750000 0 C0_0 C 0.4188114731 1.0487453931 -0.3227532927 C2 0.5043514000 1 H1_0 H 0.0737518203 0.9520738577 -0.2575565316 H 0.0677642000 0 H2_0 H 0.0525836458 1.1040429180 -0.3121449502 H 0.0677642000 0 H3_0 H 0.1077893043 1.2605478570 -0.2660892457 H 0.0677642000 0 H8_0 H 0.2746485391 1.2635016073 -0.2754093217 H 0.1201610000 0 C3_0 C 0.4081860377 0.3322998326 -0.4342014675 C3 -0.3694294000 2 C7_0 C 0.2565765081 0.3362626203 -0.4120757181 C3 -0.1393062000 2 N2_0 N 0.4910433911 1.1099413722 -0.3239594649 N -0.4826460000 1 N1_0 N 0.4944002932 0.4258840883 -0.4341845475 N 0.6580224000 2 C4_0 C 0.3936108425 0.1264919569 -0.4630227347 C3 -0.0094750000 2 C6_0 C 0.2436010804 0.1339982213 -0.4409298240 C3 -0.1201610000 2 H7_0 H 0.2013368898 0.4123133661 -0.3928676949 H 0.1201610000 0 O0_0 O 0.5122324805 0.6065961828 -0.4076603709 O1 -0.3770620000 2 O1_0 O 0.5504598728 0.3291142054 -0.4605489517 O1 -0.3770620000 2 C5_0 C 0.3126405980 0.0257857924 -0.4662085782 C3 -0.1201610000 2 H4_0 H 0.4475404049 0.0481756532 -0.4828643715 H 0.1201610000 0 H6_0 H 0.1787596933 0.0601321549 -0.4437009992 H 0.1201610000 0 H5_0 H 0.3033356427 -0.1340117317 -0.4887474249 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_71 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 23.3719905836 _cell_length_b 3.8869474960 _cell_length_c 30.2659005780 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.6592438604 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8222614506 0.7401156802 0.5061724608 S2 -0.0456008000 3 C8_0 C -0.8018213430 0.6004893555 0.5504348749 C3 0.4517458000 2 C11_0 C -0.9055005114 0.6175631466 0.5452674625 C3 0.0995224000 2 N0_0 N -0.7407389895 0.6210978121 0.5463359745 N -0.5066723000 2 C9_0 C -0.8581818663 0.4569025306 0.5938657734 C3 -0.4854364000 2 C1_0 C -0.9539290229 0.6693692820 0.5278506969 C4 -0.1639421000 3 C10_0 C -0.9166242941 0.4722055706 0.5902423845 C3 -0.1193350000 2 C2_0 C -0.6804071517 0.7516169899 0.5085007318 C3 0.4659746000 2 H0_0 H -0.7378268508 0.5267919278 0.5771968427 H 0.3325750000 0 C0_0 C -0.8552327727 0.3050941469 0.6348512213 C2 0.5043514000 1 H1_0 H -0.9357454185 0.5464444105 0.4901600905 H 0.0677642000 0 H2_0 H -0.9616318951 0.9430711860 0.5234645753 H 0.0677642000 0 H3_0 H -1.0024583235 0.5554848434 0.5561710815 H 0.0677642000 0 H8_0 H -0.9651654973 0.3740075221 0.6200077848 H 0.1201610000 0 C3_0 C -0.6240502468 0.7480702788 0.5153204324 C3 -0.3694294000 2 C7_0 C -0.6697708266 0.8931251990 0.4618218558 C3 -0.1393062000 2 N2_0 N -0.8517740437 0.1738096107 0.6682595980 N -0.4826460000 1 N1_0 N -0.6272012178 0.6066155255 0.5602972484 N 0.6580224000 2 C4_0 C -0.5618766156 0.8811727581 0.4769423953 C3 -0.0094750000 2 C6_0 C -0.6083374910 1.0283141285 0.4249173695 C3 -0.1201610000 2 H7_0 H -0.7097911033 0.8944103908 0.4535563293 H 0.1201610000 0 O0_0 O -0.6810632169 0.4681866514 0.5953302966 O1 -0.3770620000 2 O1_0 O -0.5765842361 0.6197979307 0.5641235081 O1 -0.3770620000 2 C5_0 C -0.5538820731 1.0247522938 0.4323788360 C3 -0.1201610000 2 H4_0 H -0.5200199041 0.8629171521 0.4828739260 H 0.1201610000 0 H6_0 H -0.6028064082 1.1355350268 0.3896360647 H 0.1201610000 0 H5_0 H -0.5054644503 1.1299427738 0.4035014315 H 0.1201610000 0 N2_1 N -0.8512389448 1.1524815581 0.4224164922 N -0.4826460000 1 C0_1 C -0.8543185508 1.0448437165 0.3875375010 C2 0.5043514000 1 C9_1 C -0.8571462092 0.9218878511 0.3449604911 C3 -0.4854364000 2 C8_1 C -0.8029455086 0.7582488239 0.3023165162 C3 0.4517458000 2 C10_1 C -0.9137363562 0.9574402327 0.3392117471 C3 -0.1193350000 2 S0_1 S -0.8230584628 0.6610393703 0.2562737452 S2 -0.0456008000 3 N0_1 N -0.7441859106 0.6877528414 0.3003490746 N -0.5066723000 2 C11_1 C -0.9034982711 0.8278833517 0.2936136127 C3 0.0995224000 2 H8_1 H -0.9600939051 1.0816177887 0.3679342499 H 0.1201610000 0 C2_1 C -0.6861458478 0.5308275527 0.2636548078 C3 0.4659746000 2 H0_1 H -0.7416311739 0.7578538543 0.3323831708 H 0.3325750000 0 C1_1 C -0.9509903804 0.8208014887 0.2746995704 C4 -0.1639421000 3 C3_1 C -0.6324108733 0.4808239034 0.2729501911 C3 -0.3694294000 2 C7_1 C -0.6753609814 0.4116959735 0.2157668865 C3 -0.1393062000 2 H1_1 H -0.9641469379 0.5565920668 0.2704929061 H 0.0677642000 0 H2_1 H -0.9972212295 0.9572679296 0.3021686257 H 0.0677642000 0 H3_1 H -0.9291131487 0.9448866669 0.2367053246 H 0.0677642000 0 N1_1 N -0.6354328253 0.5978552373 0.3190989203 N 0.6580224000 2 C4_1 C -0.5726688310 0.3186716343 0.2358824429 C3 -0.0094750000 2 C6_1 C -0.6160785755 0.2528278117 0.1797574493 C3 -0.1201610000 2 H7_1 H -0.7138002284 0.4453611721 0.2061306216 H 0.1201610000 0 O0_1 O -0.6870603444 0.7562658803 0.3533072219 O1 -0.3770620000 2 O1_1 O -0.5867464666 0.5447157325 0.3244672748 O1 -0.3770620000 2 C5_1 C -0.5641895617 0.2047832874 0.1896668992 C3 -0.1201610000 2 H4_1 H -0.5332827636 0.2866675308 0.2445167581 H 0.1201610000 0 H6_1 H -0.6102159463 0.1649426862 0.1433932330 H 0.1201610000 0 H5_1 H -0.5174556206 0.0811490660 0.1614382843 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 40.2685915443 _cell_length_b 3.8771993970 _cell_length_c 15.1655525254 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.5955749185 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4069750312 0.7924751558 -0.3869348079 S2 -0.0456008000 3 C8_0 C -0.3965761823 0.6716380712 -0.4922455868 C3 0.4517458000 2 C11_0 C -0.4475084791 0.6436871777 -0.4007454129 C3 0.0995224000 2 N0_0 N -0.3669953129 0.7256697808 -0.5326284471 N -0.5066723000 2 C9_0 C -0.4238009290 0.5139623511 -0.5358318855 C3 -0.4854364000 2 C1_0 C -0.4715977308 0.6816497505 -0.3284780312 C4 -0.1639421000 3 C10_0 C -0.4524262963 0.5004337425 -0.4825304040 C3 -0.1193350000 2 C2_0 C -0.3377430633 0.8711867777 -0.5030468813 C3 0.4659746000 2 H0_0 H -0.3660355688 0.6596343220 -0.5988264246 H 0.3325750000 0 C0_0 C -0.4223519701 0.3867386212 -0.6225420185 C2 0.5043514000 1 H1_0 H -0.4762561239 0.9541883622 -0.3134141567 H 0.0677642000 0 H2_0 H -0.4621340405 0.5592398367 -0.2674522023 H 0.0677642000 0 H3_0 H -0.4953539377 0.5612214832 -0.3480789708 H 0.0677642000 0 H8_0 H -0.4755988810 0.3800288204 -0.5044756618 H 0.1201610000 0 C3_0 C -0.3114433750 0.9297679705 -0.5632486778 C3 -0.3694294000 2 C7_0 C -0.3316392192 0.9690914667 -0.4143551236 C3 -0.1393062000 2 N2_0 N -0.4206296212 0.2806023319 -0.6946376064 N -0.4826460000 1 N1_0 N -0.3137082965 0.8304357177 -0.6543002784 N 0.6580224000 2 C4_0 C -0.2815178857 1.0847159776 -0.5343060876 C3 -0.0094750000 2 C6_0 C -0.3019364336 1.1204399722 -0.3873097404 C3 -0.1201610000 2 H7_0 H -0.3499653282 0.9183183214 -0.3646629476 H 0.1201610000 0 O0_0 O -0.3392264770 0.6704143475 -0.6832242886 O1 -0.3770620000 2 O1_0 O -0.2902683582 0.9000544069 -0.7033848092 O1 -0.3770620000 2 C5_0 C -0.2766566054 1.1812343257 -0.4473473211 C3 -0.1201610000 2 H4_0 H -0.2622684087 1.1246572112 -0.5820740594 H 0.1201610000 0 H6_0 H -0.2983978506 1.1901823067 -0.3181092149 H 0.1201610000 0 H5_0 H -0.2532443634 1.2992292613 -0.4263540399 H 0.1201610000 0 H5_1 H -0.2421095244 0.6987089461 -0.3085619998 H 0.1201610000 0 C5_1 C -0.2185497319 0.8147610557 -0.2880711630 C3 -0.1201610000 2 C4_1 C -0.2134784094 0.9138935592 -0.2013717652 C3 -0.0094750000 2 C6_1 C -0.1932982797 0.8707642711 -0.3484804105 C3 -0.1201610000 2 C3_1 C -0.1833527475 1.0661313463 -0.1729977898 C3 -0.3694294000 2 H4_1 H -0.2327059597 0.8780319097 -0.1533401112 H 0.1201610000 0 C7_1 C -0.1633785541 1.0188259737 -0.3219703439 C3 -0.1393062000 2 H6_1 H -0.1970179840 0.7995891556 -0.4175374718 H 0.1201610000 0 N1_1 N -0.1809305791 1.1698737775 -0.0822694799 N 0.6580224000 2 C2_1 C -0.1570210648 1.1182574964 -0.2334908117 C3 0.4659746000 2 H7_1 H -0.1450495750 1.0654470899 -0.3719072169 H 0.1201610000 0 O0_1 O -0.2045565386 1.1087383781 -0.0330776913 O1 -0.3770620000 2 O1_1 O -0.1550960131 1.3254706698 -0.0537734752 O1 -0.3770620000 2 N0_1 N -0.1274846724 1.2588361938 -0.2043530124 N -0.5066723000 2 C8_1 C -0.0978716088 1.3065946407 -0.2450727101 C3 0.4517458000 2 H0_1 H -0.1282242471 1.3258948297 -0.1381902117 H 0.3325750000 0 S0_1 S -0.0880443572 1.1885619001 -0.3510382977 S2 -0.0456008000 3 C9_1 C -0.0702000385 1.4560724348 -0.2015012320 C3 -0.4854364000 2 C11_1 C -0.0472458700 1.3296051845 -0.3376929219 C3 0.0995224000 2 C0_1 C -0.0715064976 1.5871152679 -0.1151357062 C2 0.5043514000 1 C10_1 C -0.0416793696 1.4648206496 -0.2552612664 C3 -0.1193350000 2 C1_1 C -0.0235947106 1.3004768910 -0.4111748422 C4 -0.1639421000 3 N2_1 N -0.0733044442 1.6995157890 -0.0436799327 N -0.4826460000 1 H8_1 H -0.0179569537 1.5733316708 -0.2333723935 H 0.1201610000 0 H1_1 H -0.0000173795 1.4257213861 -0.3921064572 H 0.0677642000 0 H2_1 H -0.0337262372 1.4255163607 -0.4710759578 H 0.0677642000 0 H3_1 H -0.0184510215 1.0304887203 -0.4279704522 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_73 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3696593040 _cell_length_b 8.5157468683 _cell_length_c 10.8816112277 _cell_angle_alpha 105.6053645651 _cell_angle_beta 68.5051363956 _cell_angle_gamma 111.4118335040 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8498426708 0.9501854600 0.8051424769 S2 -0.0456008000 3 C8_0 C 0.7675150191 1.1073770499 0.7890258244 C3 0.4517458000 2 C11_0 C 0.8293139515 0.8326832200 0.6509014949 C3 0.0995224000 2 N0_0 N 0.7501479686 1.2537154809 0.8780645835 N -0.5066723000 2 C9_0 C 0.7266801554 1.0679935290 0.6660936549 C3 -0.4854364000 2 C1_0 C 0.8713785195 0.6647262800 0.6041090892 C4 -0.1639421000 3 C10_0 C 0.7638786546 0.9122007735 0.5889574798 C3 -0.1193350000 2 C2_0 C 0.7408598203 1.2971601750 1.0105258747 C3 0.4659746000 2 H0_0 H 0.7362159986 1.3501521582 0.8441842407 H 0.3325750000 0 C0_0 C 0.6481409276 1.1662637219 0.6250037791 C2 0.5043514000 1 H1_0 H 0.7353597670 0.5604753477 0.6421831764 H 0.0677642000 0 H2_0 H 0.9944853334 0.6612344587 0.6360246782 H 0.0677642000 0 H3_0 H 0.9163389829 0.6382553369 0.4945013623 H 0.0677642000 0 H8_0 H 0.7356709097 0.8602346092 0.4925411562 H 0.1201610000 0 C3_0 C 0.7323379589 1.4644324935 1.0806702602 C3 -0.3694294000 2 C7_0 C 0.7375215928 1.1827666545 1.0851073578 C3 -0.1393062000 2 N2_0 N 0.5817631894 1.2450315789 0.5884283086 N -0.4826460000 1 N1_0 N 0.7360416274 1.5937608266 1.0174658232 N 0.6580224000 2 C4_0 C 0.7154891322 1.5086687505 1.2176984459 C3 -0.0094750000 2 C6_0 C 0.7209437202 1.2293704839 1.2198413846 C3 -0.1201610000 2 H7_0 H 0.7423362080 1.0537764987 1.0378798305 H 0.1201610000 0 O0_0 O 0.7322005637 1.5564245944 0.8970859977 O1 -0.3770620000 2 O1_0 O 0.7428278450 1.7400440805 1.0812733032 O1 -0.3770620000 2 C5_0 C 0.7074603829 1.3921162669 1.2879040411 C3 -0.1201610000 2 H4_0 H 0.7024296594 1.6351560143 1.2665902548 H 0.1201610000 0 H6_0 H 0.7144886797 1.1358219171 1.2739919766 H 0.1201610000 0 H5_0 H 0.6858428615 1.4231601777 1.3950917535 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 3.8608638055 _cell_length_b 8.2948962802 _cell_length_c 36.6173596545 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3788170603 0.8025950479 0.6363876037 S2 -0.0456008000 3 C8_0 C 0.2413898220 0.6122266890 0.6485531147 C3 0.4517458000 2 C11_0 C 0.4797322881 0.8543943242 0.6810561222 C3 0.0995224000 2 N0_0 N 0.1374724059 0.4905956521 0.6253392554 N -0.5066723000 2 C9_0 C 0.2720772140 0.5913462000 0.6864143987 C3 -0.4854364000 2 C1_0 C 0.6129938505 1.0183824447 0.6897652732 C4 -0.1639421000 3 C10_0 C 0.4102143277 0.7294379548 0.7044025094 C3 -0.1193350000 2 C2_0 C 0.0106724983 0.4947042516 0.5905534646 C3 0.4659746000 2 H0_0 H 0.1510938993 0.3738087056 0.6351873444 H 0.3325750000 0 C0_0 C 0.1626052464 0.4498100502 0.7043234478 C2 0.5043514000 1 H1_0 H 0.7698155136 1.0682233317 0.6674870087 H 0.0677642000 0 H2_0 H 0.7749509885 1.0130098100 0.7143163343 H 0.0677642000 0 H3_0 H 0.4006531083 1.1034984117 0.6952031145 H 0.0677642000 0 H8_0 H 0.4512401170 0.7362915101 0.7337348901 H 0.1201610000 0 C3_0 C -0.0724872308 0.3479962942 0.5715642679 C3 -0.3694294000 2 C7_0 C -0.0522899800 0.6407817342 0.5716070959 C3 -0.1393062000 2 N2_0 N 0.0663914195 0.3323110602 0.7188734463 N -0.4826460000 1 N1_0 N -0.0202214342 0.1917763942 0.5872635357 N 0.6580224000 2 C4_0 C -0.2089425688 0.3523888965 0.5359429668 C3 -0.0094750000 2 C6_0 C -0.1866474109 0.6413821674 0.5366615028 C3 -0.1201610000 2 H7_0 H -0.0025229843 0.7556504320 0.5849475391 H 0.1201610000 0 O0_0 O 0.1063754541 0.1815813108 0.6191961351 O1 -0.3770620000 2 O1_0 O -0.0971041367 0.0685191999 0.5693813806 O1 -0.3770620000 2 C5_0 C -0.2638614791 0.4968958110 0.5182007668 C3 -0.1201610000 2 H4_0 H -0.2700910305 0.2377176118 0.5230639841 H 0.1201610000 0 H6_0 H -0.2369724020 0.7572392750 0.5236288190 H 0.1201610000 0 H5_0 H -0.3676202708 0.4979913130 0.4905175879 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_75 _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 3.9152581234 _cell_length_b 39.6879856794 _cell_length_c 15.3981038458 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.3734143237 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1908962730 -0.4481001657 -0.8871355753 S2 -0.0456008000 3 C8_0 C 0.1371884653 -0.4592295737 -0.9927506882 C3 0.4517458000 2 C11_0 C 0.0318818492 -0.4076867486 -0.8985927305 C3 0.0995224000 2 N0_0 N 0.2297294977 -0.4890342181 -1.0344677710 N -0.5066723000 2 C9_0 C -0.0089288283 -0.4324161263 -1.0346417426 C3 -0.4854364000 2 C1_0 C 0.0182096626 -0.3827745346 -0.8258800637 C4 -0.1639421000 3 C10_0 C -0.0647453363 -0.4033363588 -0.9800154124 C3 -0.1193350000 2 C2_0 C 0.3771940139 -0.5177279941 -1.0072294343 C3 0.4659746000 2 H0_0 H 0.1982570675 -0.4905646058 -1.1002578526 H 0.3325750000 0 C0_0 C -0.0973795255 -0.4348598178 -1.1201046261 C2 0.5043514000 1 H1_0 H -0.1217464405 -0.3928148210 -0.7648644246 H 0.0677642000 0 H2_0 H -0.1093332839 -0.3597585753 -0.8444723000 H 0.0677642000 0 H3_0 H 0.2788371998 -0.3759961752 -0.8131413140 H 0.0677642000 0 H8_0 H -0.1751762745 -0.3799827937 -1.0003724250 H 0.1201610000 0 C3_0 C 0.4619225531 -0.5449301279 -1.0677368751 C3 -0.3694294000 2 C7_0 C 0.4511663753 -0.5226890416 -0.9206191076 C3 -0.1393062000 2 N2_0 N -0.1767757014 -0.4373678822 -1.1905606946 N -0.4826460000 1 N1_0 N 0.3792327068 -0.5443923997 -1.1555467307 N 0.6580224000 2 C4_0 C 0.6220162246 -0.5742959752 -1.0417157598 C3 -0.0094750000 2 C6_0 C 0.6067793290 -0.5518718157 -0.8961972549 C3 -0.1201610000 2 H7_0 H 0.3829293877 -0.5034945345 -0.8709229663 H 0.1201610000 0 O0_0 O 0.2498254420 -0.5180494899 -1.1843696050 O1 -0.3770620000 2 O1_0 O 0.4306955111 -0.5702055240 -1.2019139709 O1 -0.3770620000 2 C5_0 C 0.6966330171 -0.5778667584 -0.9571383520 C3 -0.1201610000 2 H4_0 H 0.6858624021 -0.5937913741 -1.0908262704 H 0.1201610000 0 H6_0 H 0.6608038766 -0.5544144443 -0.8287779553 H 0.1201610000 0 H5_0 H 0.8250875607 -0.6005061509 -0.9380295571 H 0.1201610000 0 H8_1 H 0.4204077328 -0.3750483141 -1.1270132383 H 0.1201610000 0 C10_1 C 0.3414231794 -0.3499631750 -1.1445897984 C3 -0.1193350000 2 C9_1 C 0.3423744521 -0.3213480191 -1.0884931868 C3 -0.4854364000 2 C11_1 C 0.2317394374 -0.3428396560 -1.2233095813 C3 0.0995224000 2 C0_1 C 0.4447347303 -0.3214275495 -1.0042009377 C2 0.5043514000 1 C8_1 C 0.2312622717 -0.2918627692 -1.1266367748 C3 0.4517458000 2 S0_1 S 0.1319923725 -0.3002931252 -1.2304820658 S2 -0.0456008000 3 C1_1 C 0.1878924804 -0.3664420642 -1.2962023456 C4 -0.1639421000 3 N2_1 N 0.5318444100 -0.3205714906 -0.9343013771 N -0.4826460000 1 N0_1 N 0.2099029386 -0.2616127258 -1.0831790594 N -0.5066723000 2 H1_1 H 0.2822636427 -0.3914571002 -1.2808030474 H 0.0677642000 0 H2_1 H 0.3277167722 -0.3576895148 -1.3586550964 H 0.0677642000 0 H3_1 H -0.0848059421 -0.3689322102 -1.3048942602 H 0.0677642000 0 C2_1 C 0.1138958481 -0.2300650284 -1.1062268973 C3 0.4659746000 2 H0_1 H 0.2780458808 -0.2617051880 -1.0202201105 H 0.3325750000 0 C3_1 C 0.1233167350 -0.2025314035 -1.0460853384 C3 -0.3694294000 2 C7_1 C 0.0065000825 -0.2224835636 -1.1882047925 C3 -0.1393062000 2 N1_1 N 0.2520815246 -0.2059987494 -0.9634992481 N 0.6580224000 2 C4_1 C 0.0169940186 -0.1701248899 -1.0677005509 C3 -0.0094750000 2 C6_1 C -0.0924265919 -0.1902689215 -1.2085647648 C3 -0.1201610000 2 H7_1 H 0.0022844619 -0.2421077783 -1.2373730716 H 0.1201610000 0 O0_1 O 0.2829865822 -0.1803631599 -0.9182070867 O1 -0.3770620000 2 O1_1 O 0.3383408198 -0.2348386244 -0.9386161776 O1 -0.3770620000 2 C5_1 C -0.0924848169 -0.1638268291 -1.1477440933 C3 -0.1201610000 2 H4_1 H 0.0249855057 -0.1503513479 -1.0191670500 H 0.1201610000 0 H6_1 H -0.1668626974 -0.1857283668 -1.2733144520 H 0.1201610000 0 H5_1 H -0.1742650021 -0.1385901989 -1.1636422087 H 0.1201610000 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 36.6551761556 _cell_length_b 3.8564272857 _cell_length_c 8.2891852214 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3864596485 0.8827000626 0.4575388451 S2 -0.0456008000 3 C8_0 C 0.3986244692 0.7447564993 0.6479810911 C3 0.4517458000 2 C11_0 C 0.4310915201 0.9822083704 0.4053910165 C3 0.0995224000 2 N0_0 N 0.3753933412 0.6422482647 0.7698610897 N -0.5066723000 2 C9_0 C 0.4364637164 0.7740013539 0.6685646809 C3 -0.4854364000 2 C1_0 C 0.4397607970 1.1155951926 0.2412424876 C4 -0.1639421000 3 C10_0 C 0.4544356666 0.9117189388 0.5302437109 C3 -0.1193350000 2 C2_0 C 0.3406042351 0.5159772162 0.7655387546 C3 0.4659746000 2 H0_0 H 0.3851613435 0.6573044180 0.8867832685 H 0.3325750000 0 C0_0 C 0.4543710684 0.6636364065 0.8100206340 C2 0.5043514000 1 H1_0 H 0.4174807909 1.2723702549 0.1914138974 H 0.0677642000 0 H2_0 H 0.4451984892 0.9029745997 0.1561027502 H 0.0677642000 0 H3_0 H 0.4642730533 1.2779449589 0.2464614486 H 0.0677642000 0 H8_0 H 0.4837517328 0.9517258310 0.5231831002 H 0.1201610000 0 C3_0 C 0.3214067366 0.4360719779 0.9121575838 C3 -0.3694294000 2 C7_0 C 0.3218778145 0.4503267237 0.6191343417 C3 -0.1393062000 2 N2_0 N 0.4689329875 0.5666625441 0.9274154759 N -0.4826460000 1 N1_0 N 0.3369741036 0.4894114629 1.0685775409 N 0.6580224000 2 C4_0 C 0.2857253292 0.3015934339 0.9073748632 C3 -0.0094750000 2 C6_0 C 0.2869557363 0.3163110300 0.6181216749 C3 -0.1201610000 2 H7_0 H 0.3353842969 0.4973632084 0.5043522721 H 0.1201610000 0 O0_0 O 0.3189617785 0.4146890633 1.1918124827 O1 -0.3770620000 2 O1_0 O 0.3689468974 0.6143976255 1.0790262221 O1 -0.3770620000 2 C5_0 C 0.2682232459 0.2436915564 0.7625103223 C3 -0.1201610000 2 H4_0 H 0.2726437886 0.2444341488 1.0220854889 H 0.1201610000 0 H6_0 H 0.2741305862 0.2626070611 0.5020789037 H 0.1201610000 0 H5_0 H 0.2405205867 0.1411181643 0.7598486351 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_77 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.5311867995 _cell_length_b 3.8939072118 _cell_length_c 15.0887475728 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.8495631741 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2059238844 0.9289702603 0.6406808313 S2 -0.0456008000 3 C8_0 C 0.2010862527 1.0478076929 0.7461868783 C3 0.4517458000 2 C11_0 C 0.2263131171 1.0738231549 0.6574260471 C3 0.0995224000 2 N0_0 N 0.1863471807 0.9987673975 0.7847973613 N -0.5066723000 2 C9_0 C 0.2149194323 1.2012190934 0.7920714038 C3 -0.4854364000 2 C1_0 C 0.2381216499 1.0448969090 0.5858788058 C4 -0.1639421000 3 C10_0 C 0.2291325982 1.2113767271 0.7405215006 C3 -0.1193350000 2 C2_0 C 0.1715968726 0.8526855782 0.7540263576 C3 0.4659746000 2 H0_0 H 0.1860059824 1.0720805276 0.8508113852 H 0.3325750000 0 C0_0 C 0.2142557054 1.3356743632 0.8783127752 C2 0.5043514000 1 H1_0 H 0.2330036329 1.1687412493 0.5246103639 H 0.0677642000 0 H2_0 H 0.2407300349 0.7760822912 0.5696788948 H 0.0677642000 0 H3_0 H 0.2499199261 1.1705664186 0.6073198600 H 0.0677642000 0 H8_0 H 0.2409874413 1.3225493398 0.7643643890 H 0.1201610000 0 C3_0 C 0.1584256530 0.8105479266 0.8127071086 C3 -0.3694294000 2 C7_0 C 0.1684135086 0.7387522842 0.6656000321 C3 -0.1393062000 2 N2_0 N 0.2133023768 1.4513520046 0.9495079650 N -0.4826460000 1 N1_0 N 0.1595288443 0.9347519982 0.9024848071 N 0.6580224000 2 C4_0 C 0.1434128285 0.6512606717 0.7830400996 C3 -0.0094750000 2 C6_0 C 0.1534748295 0.5846671886 0.6376612494 C3 -0.1201610000 2 H7_0 H 0.1775930883 0.7771345214 0.6168800261 H 0.1201610000 0 O0_0 O 0.1726481407 1.0864872845 0.9326837084 O1 -0.3770620000 2 O1_0 O 0.1474380312 0.8957510873 0.9490625413 O1 -0.3770620000 2 C5_0 C 0.1408910081 0.5369576152 0.6965981124 C3 -0.1201610000 2 H4_0 H 0.1337929382 0.6216906598 0.8295824622 H 0.1201610000 0 H6_0 H 0.1515965722 0.5008998771 0.5688000231 H 0.1201610000 0 H5_0 H 0.1291989661 0.4132142513 0.6749247578 H 0.1201610000 0 H5_1 H 0.1210360417 0.9141295039 0.5717602755 H 0.1201610000 0 C5_1 C 0.1093830941 1.0392215010 0.5499867140 C3 -0.1201610000 2 C4_1 C 0.1068931661 1.1526112389 0.4634515813 C3 -0.0094750000 2 C6_1 C 0.0968147091 1.0894423050 0.6088913521 C3 -0.1201610000 2 C3_1 C 0.0919270925 1.3135199481 0.4336679584 C3 -0.3694294000 2 H4_1 H 0.1165002794 1.1209847487 0.4169152251 H 0.1201610000 0 C7_1 C 0.0819264706 1.2453172307 0.5808566529 C3 -0.1393062000 2 H6_1 H 0.0986678666 1.0063578255 0.6778155363 H 0.1201610000 0 N1_1 N 0.0908410585 1.4357914453 0.3437314727 N 0.6580224000 2 C2_1 C 0.0787759320 1.3584932388 0.4923451554 C3 0.4659746000 2 H7_1 H 0.0727671739 1.2858366910 0.6295774126 H 0.1201610000 0 O0_1 O 0.0777852102 1.5898109379 0.3135048264 O1 -0.3770620000 2 O1_1 O 0.1028799222 1.3928477428 0.2970051156 O1 -0.3770620000 2 N0_1 N 0.0640707299 1.5062425592 0.4614864911 N -0.5066723000 2 C8_1 C 0.0492983875 1.5547582727 0.4998210925 C3 0.4517458000 2 H0_1 H 0.0644418654 1.5790118461 0.3954489231 H 0.3325750000 0 S0_1 S 0.0444126400 1.4363040964 0.6052839811 S2 -0.0456008000 3 C9_1 C 0.0354520451 1.7061526085 0.4535927637 C3 -0.4854364000 2 C11_1 C 0.0239641135 1.5773934175 0.5879602114 C3 0.0995224000 2 C0_1 C 0.0360348821 1.8389849845 0.3671515994 C2 0.5043514000 1 C10_1 C 0.0211885626 1.7138620532 0.5047503153 C3 -0.1193350000 2 C1_1 C 0.0121100980 1.5464401161 0.6592183941 C4 -0.1639421000 3 N2_1 N 0.0368527468 1.9535717435 0.2957448807 N -0.4826460000 1 H8_1 H 0.0092656130 1.8183084010 0.4797496438 H 0.1201610000 0 H1_1 H 0.0000791297 1.6589081990 0.6363009735 H 0.0677642000 0 H2_1 H 0.0100487605 1.2775171095 0.6775450603 H 0.0677642000 0 H3_1 H 0.0168994958 1.6804698705 0.7196890734 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_78 _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 3.9379814750 _cell_length_b 16.5916633595 _cell_length_c 18.1526863143 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5187715050 0.1791076201 0.1021444474 S2 -0.0456008000 3 C8_0 C 0.5924856581 0.0997609926 0.1617921088 C3 0.4517458000 2 C11_0 C 0.6920723582 0.2498328730 0.1623970036 C3 0.0995224000 2 N0_0 N 0.5297178003 0.0194965181 0.1503127824 N -0.5066723000 2 C9_0 C 0.7498842374 0.1283550571 0.2260674006 C3 -0.4854364000 2 C1_0 C 0.7005523458 0.3367977573 0.1418347513 C4 -0.1639421000 3 C10_0 C 0.8043299782 0.2134352980 0.2254306762 C3 -0.1193350000 2 C2_0 C 0.3912576754 -0.0210431314 0.0918912269 C3 0.4659746000 2 H0_0 H 0.6274422097 -0.0201554899 0.1891590955 H 0.3325750000 0 C0_0 C 0.8510403679 0.0745355469 0.2819812852 C2 0.5043514000 1 H1_0 H 0.8255863937 0.3467190712 0.0883827790 H 0.0677642000 0 H2_0 H 0.8410571954 0.3709836847 0.1835321526 H 0.0677642000 0 H3_0 H 0.4443303096 0.3629094593 0.1386793667 H 0.0677642000 0 H8_0 H 0.9299405480 0.2455744298 0.2700223999 H 0.1201610000 0 C3_0 C 0.4232911029 -0.1069592362 0.0867247405 C3 -0.3694294000 2 C7_0 C 0.2161625202 0.0180987854 0.0341713806 C3 -0.1393062000 2 N2_0 N 0.9322019798 0.0259588418 0.3253918292 N -0.4826460000 1 N1_0 N 0.6064563627 -0.1534515469 0.1398884329 N 0.6580224000 2 C4_0 C 0.2894103634 -0.1488469819 0.0259272202 C3 -0.0094750000 2 C6_0 C 0.0853154009 -0.0243571121 -0.0249651774 C3 -0.1201610000 2 H7_0 H 0.1747399793 0.0828349998 0.0372133861 H 0.1201610000 0 O0_0 O 0.7118414746 -0.1197422261 0.1983980578 O1 -0.3770620000 2 O1_0 O 0.6646434093 -0.2261425146 0.1275947470 O1 -0.3770620000 2 C5_0 C 0.1224503700 -0.1083837778 -0.0296924702 C3 -0.1201610000 2 H4_0 H 0.3217305713 -0.2138717619 0.0243073276 H 0.1201610000 0 H6_0 H -0.0515434993 0.0072150533 -0.0683917461 H 0.1201610000 0 H5_0 H 0.0214397978 -0.1412723370 -0.0766408056 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_79 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.6719692364 _cell_length_b 3.9022028300 _cell_length_c 15.0703036572 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.1794929454 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9114996289 0.6792983091 -0.6183733866 S2 -0.0456008000 3 C8_0 C -0.9019736774 0.8024966690 -0.7213960016 C3 0.4517458000 2 C11_0 C -0.9524354724 0.8204843407 -0.6450031540 C3 0.0995224000 2 N0_0 N -0.8724390396 0.7590943194 -0.7528240885 N -0.5066723000 2 C9_0 C -0.9298024998 0.9544594813 -0.7739207716 C3 -0.4854364000 2 C1_0 C -0.9760338272 0.7862407082 -0.5793715544 C4 -0.1639421000 3 C10_0 C -0.9582252439 0.9601404135 -0.7293409046 C3 -0.1193350000 2 C2_0 C -0.8427350660 0.6157766992 -0.7151861136 C3 0.4659746000 2 H0_0 H -0.8718501199 0.8365350025 -0.8184841541 H 0.3325750000 0 C0_0 C -0.9285796600 1.0913669046 -0.8597068249 C2 0.5043514000 1 H1_0 H -0.9658981316 0.9081058276 -0.5151372577 H 0.0677642000 0 H2_0 H -0.9810172310 0.5167796711 -0.5651643355 H 0.0677642000 0 H3_0 H -0.9997507910 0.9102757237 -0.6064345255 H 0.0677642000 0 H8_0 H -0.9820556014 1.0695037004 -0.7589006235 H 0.1201610000 0 C3_0 C -0.8164032763 0.5806694622 -0.7675964442 C3 -0.3694294000 2 C7_0 C -0.8361526646 0.4969740104 -0.6255280964 C3 -0.1393062000 2 N2_0 N -0.9267013606 1.2087087016 -0.9303210930 N -0.4826460000 1 N1_0 N -0.8190822795 0.7025739329 -0.8583133902 N 0.6580224000 2 C4_0 C -0.7859581957 0.4282327989 -0.7307430469 C3 -0.0094750000 2 C6_0 C -0.8059684289 0.3480330658 -0.5906068771 C3 -0.1201610000 2 H7_0 H -0.8546135619 0.5271239873 -0.5812614812 H 0.1201610000 0 O0_0 O -0.8453623222 0.8559787458 -0.8942197043 O1 -0.3770620000 2 O1_0 O -0.7952609466 0.6590972201 -0.8999673385 O1 -0.3770620000 2 C5_0 C -0.7805866158 0.3112849537 -0.6431714487 C3 -0.1201610000 2 H4_0 H -0.7668985557 0.4064618064 -0.7735111493 H 0.1201610000 0 H6_0 H -0.8021313944 0.2598389101 -0.5211596262 H 0.1201610000 0 H5_0 H -0.7569128109 0.1935788310 -0.6152923802 H 0.1201610000 0 H1_1 H -0.7494691579 0.4361819634 -0.4171229350 H 0.0677642000 0 C1_1 C -0.7258330992 0.3130129319 -0.4248444476 C4 -0.1639421000 3 C11_1 C -0.7020628155 0.3438838852 -0.3391492967 C3 0.0995224000 2 H2_1 H -0.7157549919 0.4374064307 -0.4801401795 H 0.0677642000 0 H3_1 H -0.7308429708 0.0437369130 -0.4435037167 H 0.0677642000 0 S0_1 S -0.6614574570 0.1933140978 -0.3310075580 S2 -0.0456008000 3 C10_1 C -0.7073824777 0.4854310851 -0.2595745169 C3 -0.1193350000 2 C8_1 C -0.6515408066 0.3122355687 -0.2195787147 C3 0.4517458000 2 C9_1 C -0.6789670544 0.4707780214 -0.1905841713 C3 -0.4854364000 2 H8_1 H -0.7307840578 0.6041208464 -0.2502133048 H 0.1201610000 0 N0_1 N -0.6221502797 0.2582856343 -0.1628798564 N -0.5066723000 2 C0_1 C -0.6775883644 0.6010601076 -0.1030544710 C2 0.5043514000 1 C2_1 C -0.5928183062 0.1086386719 -0.1757856520 C3 0.4659746000 2 H0_1 H -0.6213732117 0.3311538362 -0.0963052328 H 0.3325750000 0 N2_1 N -0.6756539290 0.7106163692 -0.0299836264 N -0.4826460000 1 C3_1 C -0.5665262316 0.0628096931 -0.1009706304 C3 -0.3694294000 2 C7_1 C -0.5865683052 -0.0051327023 -0.2605388967 C3 -0.1393062000 2 N1_1 N -0.5686373688 0.1857384542 -0.0122940463 N 0.6580224000 2 C4_1 C -0.5366337513 -0.0990083648 -0.1125037211 C3 -0.0094750000 2 C6_1 C -0.5568311020 -0.1619249033 -0.2704164863 C3 -0.1201610000 2 H7_1 H -0.6048895408 0.0356068074 -0.3204974734 H 0.1201610000 0 O0_1 O -0.5947323460 0.3399375702 0.0020669900 O1 -0.3770620000 2 O1_1 O -0.5445179607 0.1431116941 0.0491169391 O1 -0.3770620000 2 C5_1 C -0.5316924579 -0.2126604564 -0.1961006762 C3 -0.1201610000 2 H4_1 H -0.5174160301 -0.1309411607 -0.0541811686 H 0.1201610000 0 H6_1 H -0.5531522526 -0.2453928393 -0.3371419639 H 0.1201610000 0 H5_1 H -0.5084173854 -0.3384094182 -0.2036793645 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_80 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.4518898499 _cell_length_b 5.4356040044 _cell_length_c 28.2727531527 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.3142644786 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2145382333 0.8760514649 -0.3413951682 S2 -0.0456008000 3 C8_0 C 0.3271595530 0.9048084464 -0.3491364982 C3 0.4517458000 2 C11_0 C 0.1987190534 1.1313561965 -0.3040203323 C3 0.0995224000 2 N0_0 N 0.3872783484 0.7593207367 -0.3767537619 N -0.5066723000 2 C9_0 C 0.3511674359 1.1061026347 -0.3227804035 C3 -0.4854364000 2 C1_0 C 0.1089032995 1.2129608082 -0.2834076080 C4 -0.1639421000 3 C10_0 C 0.2772074783 1.2326501529 -0.2976127201 C3 -0.1193350000 2 C2_0 C 0.3780187973 0.5671424117 -0.4069573403 C3 0.4659746000 2 H0_0 H 0.4527677169 0.8030266877 -0.3773466290 H 0.3325750000 0 C0_0 C 0.4386547507 1.1777331192 -0.3226943439 C2 0.5043514000 1 H1_0 H 0.0765270440 1.0798637167 -0.2572560441 H 0.0677642000 0 H2_0 H 0.0672712183 1.2344429420 -0.3112886468 H 0.0677642000 0 H3_0 H 0.1125311296 1.3910609792 -0.2656332603 H 0.0677642000 0 H8_0 H 0.2824407310 1.3944528242 -0.2755595809 H 0.1201610000 0 C3_0 C 0.4540878382 0.4432570012 -0.4311029692 C3 -0.3694294000 2 C7_0 C 0.2959017683 0.4764217614 -0.4153616829 C3 -0.1393062000 2 N2_0 N 0.5116244650 1.2374154157 -0.3230326895 N -0.4826460000 1 N1_0 N 0.5418936655 0.5177202274 -0.4270777138 N 0.6580224000 2 C4_0 C 0.4456709507 0.2380095611 -0.4602372893 C3 -0.0094750000 2 C6_0 C 0.2892610493 0.2738429641 -0.4442587042 C3 -0.1201610000 2 H7_0 H 0.2357562747 0.5642786063 -0.3987216774 H 0.1201610000 0 O0_0 O 0.5538599919 0.7107338282 -0.4036662360 O1 -0.3770620000 2 O1_0 O 0.6047536752 0.3942415086 -0.4472092038 O1 -0.3770620000 2 C5_0 C 0.3644030505 0.1520994768 -0.4670468783 C3 -0.1201610000 2 H4_0 H 0.5060022370 0.1511807008 -0.4767814569 H 0.1201610000 0 H6_0 H 0.2243996756 0.2072849149 -0.4486161931 H 0.1201610000 0 H5_0 H 0.3584447798 -0.0074324245 -0.4897043043 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_81 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.9197854447 _cell_length_b 10.8202703354 _cell_length_c 22.8459651713 _cell_angle_alpha 81.4786533440 _cell_angle_beta 96.8682466491 _cell_angle_gamma 84.1129542683 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3918601482 0.7382279432 0.1263715683 S2 -0.0456008000 3 C8_0 C 0.5991109469 0.8522486726 0.1402346053 C3 0.4517458000 2 C11_0 C 0.4474711401 0.7489990262 0.0524230233 C3 0.0995224000 2 N0_0 N 0.6526690691 0.8955451940 0.1932928295 N -0.5066723000 2 C9_0 C 0.7078110179 0.8976155836 0.0881155881 C3 -0.4854364000 2 C1_0 C 0.3090164544 0.6666315142 0.0140779201 C4 -0.1639421000 3 C10_0 C 0.6195132124 0.8376679394 0.0386667216 C3 -0.1193350000 2 C2_0 C 0.5551371303 0.8676916538 0.2468097331 C3 0.4659746000 2 H0_0 H 0.7835515511 0.9646470195 0.1946596249 H 0.3325750000 0 C0_0 C 0.8828136371 0.9928816009 0.0858760506 C2 0.5043514000 1 H1_0 H 0.4623777333 0.6069733992 -0.0039830399 H 0.0677642000 0 H2_0 H 0.1704497064 0.7239309652 -0.0237933658 H 0.0677642000 0 H3_0 H 0.1865342645 0.6044399916 0.0395657715 H 0.0677642000 0 H8_0 H 0.6845508187 0.8615359001 -0.0051270858 H 0.1201610000 0 C3_0 C 0.6308498548 0.9350347385 0.2947374443 C3 -0.3694294000 2 C7_0 C 0.3778349381 0.7746643293 0.2584382273 C3 -0.1393062000 2 N2_0 N 1.0285976667 1.0721311145 0.0851314372 N -0.4826460000 1 N1_0 N 0.8164213007 1.0284594292 0.2904243780 N 0.6580224000 2 C4_0 C 0.5231080683 0.9118780883 0.3490406455 C3 -0.0094750000 2 C6_0 C 0.2780952691 0.7521561511 0.3126676850 C3 -0.1201610000 2 H7_0 H 0.3151949146 0.7179202076 0.2248796432 H 0.1201610000 0 O0_0 O 0.8712229636 1.0846850616 0.3333971514 O1 -0.3770620000 2 O1_0 O 0.9227918392 1.0527871417 0.2427341868 O1 -0.3770620000 2 C5_0 C 0.3475666652 0.8215827508 0.3583291875 C3 -0.1201610000 2 H4_0 H 0.5845305331 0.9678866530 0.3829711255 H 0.1201610000 0 H6_0 H 0.1432578048 0.6792377199 0.3197501702 H 0.1201610000 0 H5_0 H 0.2638286693 0.8033003641 0.4003365737 H 0.1201610000 0 O0_1 O -0.0090046934 0.5415672471 0.1605922484 O1 -0.3770620000 2 N1_1 N -0.1183683161 0.5045153454 0.2053300788 N 0.6580224000 2 O1_1 O -0.0617194272 0.5453781417 0.2542028875 O1 -0.3770620000 2 C3_1 C -0.3114627969 0.4147782061 0.2018497260 C3 -0.3694294000 2 C2_1 C -0.4416061781 0.3656118677 0.2518417599 C3 0.4659746000 2 C4_1 C -0.3658672606 0.3749187060 0.1462192679 C3 -0.0094750000 2 N0_1 N -0.3838275715 0.4046076895 0.3059110194 N -0.5066723000 2 C7_1 C -0.6265948406 0.2768755244 0.2415418672 C3 -0.1393062000 2 C5_1 C -0.5460480655 0.2874626700 0.1381917878 C3 -0.1201610000 2 H4_1 H -0.2582145513 0.4150088584 0.1104621481 H 0.1201610000 0 C8_1 C -0.4599707494 0.3656981709 0.3607501238 C3 0.4517458000 2 H0_1 H -0.2469890143 0.4713861848 0.3035838763 H 0.3325750000 0 C6_1 C -0.6762174818 0.2388643753 0.1864431938 C3 -0.1201610000 2 H7_1 H -0.7363698064 0.2364207946 0.2768693553 H 0.1201610000 0 H5_1 H -0.5871324584 0.2553109439 0.0954467973 H 0.1201610000 0 S0_1 S -0.6745969163 0.2528328936 0.3773189453 S2 -0.0456008000 3 C9_1 C -0.3662804056 0.4124699156 0.4128156400 C3 -0.4854364000 2 H6_1 H -0.8201139793 0.1702857901 0.1807794114 H 0.1201610000 0 C11_1 C -0.6379446473 0.2648001045 0.4527326741 C3 0.0995224000 2 C0_1 C -0.1905951645 0.5074939907 0.4132572087 C2 0.5043514000 1 C10_1 C -0.4686067519 0.3533801226 0.4646247006 C3 -0.1193350000 2 C1_1 C -0.7824262694 0.1821350581 0.4939459032 C4 -0.1639421000 3 N2_1 N -0.0458120907 0.5870026913 0.4133690966 N -0.4826460000 1 H8_1 H -0.4136109538 0.3768211194 0.5088838622 H 0.1201610000 0 H1_1 H -0.6658574934 0.0876584860 0.5079485544 H 0.0677642000 0 H2_1 H -0.9880009823 0.1696248856 0.4726821271 H 0.0677642000 0 H3_1 H -0.8084329689 0.2244350597 0.5340154870 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_82 _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 15.2123113394 _cell_length_b 7.1986955727 _cell_length_c 22.0419496938 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7965528178 0.9231162856 0.1187465680 S2 -0.0456008000 3 C8_0 C -0.6851554868 0.9110011334 0.1324826986 C3 0.4517458000 2 C11_0 C -0.7819283214 0.9676805616 0.0419045032 C3 0.0995224000 2 N0_0 N -0.6449935274 0.8775224558 0.1869093902 N -0.5066723000 2 C9_0 C -0.6382047492 0.9401812990 0.0783513828 C3 -0.4854364000 2 C1_0 C -0.8604555343 0.9867571460 0.0017936828 C4 -0.1639421000 3 C10_0 C -0.6944238079 0.9735545341 0.0275081485 C3 -0.1193350000 2 C2_0 C -0.6770532840 0.8318334099 0.2430276551 C3 0.4659746000 2 H0_0 H -0.5768303114 0.8851797403 0.1874483333 H 0.3325750000 0 C0_0 C -0.5459472496 0.9251727118 0.0754766762 C2 0.5043514000 1 H1_0 H -0.9098385366 1.0814102807 0.0209945745 H 0.0677642000 0 H2_0 H -0.8928178746 0.8521500205 -0.0062290191 H 0.0677642000 0 H3_0 H -0.8403745008 1.0422946374 -0.0424111768 H 0.0677642000 0 H8_0 H -0.6688392594 1.0005622919 -0.0177821198 H 0.1201610000 0 C3_0 C -0.6171231344 0.7954380529 0.2920109978 C3 -0.3694294000 2 C7_0 C -0.7676887375 0.8180212434 0.2565437069 C3 -0.1393062000 2 N2_0 N -0.4694199775 0.9062565701 0.0740558663 N -0.4826460000 1 N1_0 N -0.5237310774 0.8035673489 0.2849293247 N 0.6580224000 2 C4_0 C -0.6481098869 0.7486406967 0.3501180497 C3 -0.0094750000 2 C6_0 C -0.7967116739 0.7757034992 0.3144393549 C3 -0.1201610000 2 H7_0 H -0.8169998432 0.8417907724 0.2216592475 H 0.1201610000 0 O0_0 O -0.4915855551 0.8532341800 0.2341781776 O1 -0.3770620000 2 O1_0 O -0.4750101424 0.7628756903 0.3283630014 O1 -0.3770620000 2 C5_0 C -0.7371333756 0.7406552556 0.3616979971 C3 -0.1201610000 2 H4_0 H -0.5995312443 0.7174994503 0.3848600040 H 0.1201610000 0 H6_0 H -0.8671988305 0.7710362932 0.3228065672 H 0.1201610000 0 H5_0 H -0.7610703678 0.7070168679 0.4069075149 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_83 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.2051737344 _cell_length_b 18.1367367287 _cell_length_c 17.7727746602 _cell_angle_alpha 119.9261466757 _cell_angle_beta 91.8227921866 _cell_angle_gamma 93.5001598295 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0984533724 0.9042495733 0.7592145019 S2 -0.0456008000 3 C8_0 C 0.0355330831 1.0112194188 0.8204761384 C3 0.4517458000 2 C11_0 C -0.0938017223 0.8779442246 0.8289775689 C3 0.0995224000 2 N0_0 N 0.1399712729 1.0753085914 0.8054504086 N -0.5066723000 2 C9_0 C -0.1352854391 1.0250785978 0.8924668982 C3 -0.4854364000 2 C1_0 C -0.1200072308 0.7882342025 0.8111426476 C4 -0.1639421000 3 C10_0 C -0.2042642303 0.9487207875 0.8961041342 C3 -0.1193350000 2 C2_0 C 0.3168754643 1.0752653911 0.7418438221 C3 0.4659746000 2 H0_0 H 0.0996948949 1.1372390100 0.8520768730 H 0.3325750000 0 C0_0 C -0.2333547861 1.1055355550 0.9526938386 C2 0.5043514000 1 H1_0 H 0.1125986094 0.7681058579 0.8202632357 H 0.0677642000 0 H2_0 H -0.2170952466 0.7423768226 0.7444801290 H 0.0677642000 0 H3_0 H -0.2788871098 0.7833356715 0.8565669989 H 0.0677642000 0 H8_0 H -0.3348372801 0.9465167981 0.9468856190 H 0.1201610000 0 C3_0 C 0.4241204011 1.1543798925 0.7470451224 C3 -0.3694294000 2 C7_0 C 0.4015110535 0.9999214825 0.6690334836 C3 -0.1393062000 2 N2_0 N -0.3207884254 1.1720475963 1.0017122866 N -0.4826460000 1 N1_0 N 0.3406559513 1.2355828492 0.8148425075 N 0.6580224000 2 C4_0 C 0.6131234387 1.1556598904 0.6839799458 C3 -0.0094750000 2 C6_0 C 0.5861124274 1.0026075552 0.6071216558 C3 -0.1201610000 2 H7_0 H 0.3148983475 0.9378082503 0.6590794636 H 0.1201610000 0 O0_0 O 0.4348108822 1.3019631612 0.8148257578 O1 -0.3770620000 2 O1_0 O 0.1698077372 1.2380906292 0.8734474607 O1 -0.3770620000 2 C5_0 C 0.6963836992 1.0806892239 0.6144978095 C3 -0.1201610000 2 H4_0 H 0.6947568256 1.2169739666 0.6912229870 H 0.1201610000 0 H6_0 H 0.6465803784 0.9426251394 0.5525136230 H 0.1201610000 0 H5_0 H 0.8445448746 1.0834249639 0.5666508279 H 0.1201610000 0 H4_1 H -0.2945615264 0.7959983544 0.5977745002 H 0.1201610000 0 C4_1 C -0.4303812843 0.7370241193 0.5496908766 C3 -0.0094750000 2 C3_1 C -0.3978459415 0.7099710694 0.4612397158 C3 -0.3694294000 2 C5_1 C -0.6237536906 0.6891843387 0.5735964128 C3 -0.1201610000 2 N1_1 N -0.1825151794 0.7617313885 0.4425378891 N 0.6580224000 2 C2_1 C -0.5692994050 0.6330399291 0.3940825138 C3 0.4659746000 2 C6_1 C -0.7923751730 0.6131939405 0.5083535484 C3 -0.1201610000 2 H5_1 H -0.6453067098 0.7085629587 0.6416958363 H 0.1201610000 0 O0_1 O -0.1431299187 0.7398999313 0.3640246905 O1 -0.3770620000 2 O1_1 O -0.0339039931 0.8273672264 0.5037705437 O1 -0.3770620000 2 N0_1 N -0.5464966019 0.6068107845 0.3077252011 N -0.5066723000 2 C7_1 C -0.7680957237 0.5860889047 0.4211981369 C3 -0.1393062000 2 H6_1 H -0.9484336116 0.5757867450 0.5271333522 H 0.1201610000 0 C8_1 C -0.6994420784 0.5337170918 0.2373435994 C3 0.4517458000 2 H0_1 H -0.4143649012 0.6496925857 0.2967316034 H 0.3325750000 0 H7_1 H -0.9070286298 0.5280995427 0.3722061358 H 0.1201610000 0 S0_1 S -0.9295000943 0.5411947274 0.1597930545 S2 -0.0456008000 3 C9_1 C -0.6916875203 0.4483958698 0.2150608261 C3 -0.4854364000 2 C11_1 C -1.0190583670 0.4317766310 0.0977558185 C3 0.0995224000 2 C0_1 C -0.5043275922 0.4227936497 0.2639248360 C2 0.5043514000 1 C10_1 C -0.8771691596 0.3910767131 0.1357106299 C3 -0.1193350000 2 C1_1 C -1.2191088528 0.3934381143 0.0139609978 C4 -0.1639421000 3 N2_1 N -0.3433356923 0.4027431818 0.3044570142 N -0.4826460000 1 H8_1 H -0.9022958107 0.3220550593 0.1072808143 H 0.1201610000 0 H1_1 H -1.0737404762 0.3832144540 -0.0401832130 H 0.0677642000 0 H2_1 H -1.3322221027 0.3309571558 -0.0013849413 H 0.0677642000 0 H3_1 H -1.4083898633 0.4335750338 0.0166682784 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_84 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.1572404451 _cell_length_b 4.1435687232 _cell_length_c 35.6727409028 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.2254477886 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0889407204 0.9112758637 0.9236578576 S2 -0.0456008000 3 C8_0 C -0.0170180752 1.0067130693 0.9011740893 C3 0.4517458000 2 C11_0 C 0.1139374534 1.0857079237 0.9728848587 C3 0.0995224000 2 N0_0 N -0.0800731748 0.9373306117 0.8606022858 N -0.5066723000 2 C9_0 C -0.0316015606 1.1735686701 0.9312355361 C3 -0.4854364000 2 C1_0 C 0.2021683450 1.0864505746 1.0092515623 C4 -0.1639421000 3 C10_0 C 0.0433966446 1.2130364155 0.9716513732 C3 -0.1193350000 2 C2_0 C -0.0814569754 0.7649145753 0.8274606209 C3 0.4659746000 2 H0_0 H -0.1399516626 1.0236469953 0.8521853955 H 0.3325750000 0 C0_0 C -0.1116620780 1.2948082271 0.9213073447 C2 0.5043514000 1 H1_0 H 0.2279825739 0.8414295850 1.0182434560 H 0.0677642000 0 H2_0 H 0.2029552727 1.1982534666 1.0373336933 H 0.0677642000 0 H3_0 H 0.2453354832 1.2255349810 1.0020300494 H 0.0677642000 0 H8_0 H 0.0451141315 1.3331351943 0.9991355312 H 0.1201610000 0 C3_0 C -0.1596153383 0.7208428176 0.7883994174 C3 -0.3694294000 2 C7_0 C -0.0090515062 0.6227637527 0.8293371957 C3 -0.1393062000 2 N2_0 N -0.1781251690 1.4006686301 0.9123979117 N -0.4826460000 1 N1_0 N -0.2374234144 0.8641290568 0.7813472284 N 0.6580224000 2 C4_0 C -0.1630178704 0.5385198607 0.7544623818 C3 -0.0094750000 2 C6_0 C -0.0137874342 0.4460938308 0.7952332918 C3 -0.1201610000 2 H7_0 H 0.0523829043 0.6512388200 0.8577240741 H 0.1201610000 0 O0_0 O -0.3032919909 0.8144982697 0.7468943843 O1 -0.3770620000 2 O1_0 O -0.2375965573 1.0422432608 0.8102292061 O1 -0.3770620000 2 C5_0 C -0.0909538359 0.4016370665 0.7574673841 C3 -0.1201610000 2 H4_0 H -0.2236773339 0.5054068317 0.7258056044 H 0.1201610000 0 H6_0 H 0.0440534877 0.3406864347 0.7984884725 H 0.1201610000 0 H5_0 H -0.0953642383 0.2607995632 0.7306864991 H 0.1201610000 0 H4_1 H 0.2302276731 1.2970684379 0.9156568256 H 0.1201610000 0 C4_1 C 0.2875572206 1.1891504071 0.9188060463 C3 -0.0094750000 2 C3_1 C 0.3080506547 1.2553422199 0.8862700801 C3 -0.3694294000 2 C5_1 C 0.3390238661 0.9967397474 0.9532764226 C3 -0.1201610000 2 N1_1 N 0.2516683367 1.4620127554 0.8522328222 N 0.6580224000 2 C2_1 C 0.3827871800 1.1246452575 0.8881220259 C3 0.4659746000 2 C6_1 C 0.4120903481 0.8641785750 0.9552466568 C3 -0.1201610000 2 H5_1 H 0.3242642571 0.9458456814 0.9787740363 H 0.1201610000 0 O0_1 O 0.2685864422 1.5364124201 0.8228491098 O1 -0.3770620000 2 O1_1 O 0.1871606279 1.5683885453 0.8521030584 O1 -0.3770620000 2 N0_1 N 0.4036695616 1.1831837880 0.8566059094 N -0.5066723000 2 C7_1 C 0.4335647025 0.9259139527 0.9237452552 C3 -0.1393062000 2 H6_1 H 0.4521672669 0.7067249175 0.9819783171 H 0.1201610000 0 C8_1 C 0.4737788965 1.0652135004 0.8551172435 C3 0.4517458000 2 H0_1 H 0.3585559480 1.3088777329 0.8307177867 H 0.3325750000 0 H7_1 H 0.4899337196 0.8156034345 0.9259984613 H 0.1201610000 0 S0_1 S 0.4614633523 0.8508484132 0.8109613638 S2 -0.0456008000 3 C9_1 C 0.5593404125 1.0973442653 0.8849529025 C3 -0.4854364000 2 C11_1 C 0.5691494087 0.8009404430 0.8317726268 C3 0.0995224000 2 C0_1 C 0.5889484600 1.2754627821 0.9233760467 C2 0.5043514000 1 C10_1 C 0.6129241712 0.9437737510 0.8713562444 C3 -0.1193350000 2 C1_1 C 0.6028669348 0.6272140924 0.8067051846 C4 -0.1639421000 3 N2_1 N 0.6128312884 1.4255336159 0.9550165570 N -0.4826460000 1 H8_1 H 0.6814650286 0.9450606329 0.8900602090 H 0.1201610000 0 H1_1 H 0.5654312232 0.4115517436 0.7908294671 H 0.0677642000 0 H2_1 H 0.6035777272 0.7819764896 0.7818334709 H 0.0677642000 0 H3_1 H 0.6678898586 0.5493873335 0.8282570426 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 22.5607839428 _cell_length_b 3.8918211644 _cell_length_c 30.8870685469 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.4276266012 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3307393027 0.6285083420 0.2352924679 S2 -0.0456008000 3 C8_0 C -0.3076773338 0.7201553277 0.1911000042 C3 0.4517458000 2 C11_0 C -0.4123396295 0.8018067000 0.1986876752 C3 0.0995224000 2 N0_0 N -0.2470701037 0.6383392261 0.1933807413 N -0.5066723000 2 C9_0 C -0.3617580315 0.8882619016 0.1496258551 C3 -0.4854364000 2 C1_0 C -0.4616396214 0.8022710210 0.2173562539 C4 -0.1639421000 3 C10_0 C -0.4209363577 0.9294408933 0.1545904411 C3 -0.1193350000 2 C2_0 C -0.1891698656 0.4750723636 0.2294707624 C3 0.4659746000 2 H0_0 H -0.2435511097 0.6929509358 0.1618644253 H 0.3325750000 0 C0_0 C -0.3561396676 1.0133539607 0.1090801067 C2 0.5043514000 1 H1_0 H -0.4756813196 0.5402809940 0.2220266851 H 0.0677642000 0 H2_0 H -0.5088983716 0.9382469643 0.1907413554 H 0.0677642000 0 H3_0 H -0.4390024206 0.9295081441 0.2541057924 H 0.0677642000 0 H8_0 H -0.4677525846 1.0560961175 0.1265124843 H 0.1201610000 0 C3_0 C -0.1345465775 0.3946326805 0.2201540829 C3 -0.3694294000 2 C7_0 C -0.1793836700 0.3786738989 0.2767860532 C3 -0.1393062000 2 N2_0 N -0.3504618830 1.1250015252 0.0761249342 N -0.4826460000 1 N1_0 N -0.1365586068 0.4853041933 0.1743660618 N 0.6580224000 2 C4_0 C -0.0749434633 0.2258037051 0.2566612379 C3 -0.0094750000 2 C6_0 C -0.1202269152 0.2126276504 0.3122044995 C3 -0.1201610000 2 H7_0 H -0.2179356545 0.4393215080 0.2868306264 H 0.1201610000 0 O0_0 O -0.0877160117 0.3997318089 0.1686023830 O1 -0.3770620000 2 O1_0 O -0.1872459168 0.6532391634 0.1409755012 O1 -0.3770620000 2 C5_0 C -0.0673922386 0.1347129009 0.3023617182 C3 -0.1201610000 2 H4_0 H -0.0350839727 0.1699375406 0.2477674698 H 0.1201610000 0 H6_0 H -0.1151403579 0.1469220350 0.3482715508 H 0.1201610000 0 H5_0 H -0.0208089212 0.0045121491 0.3300520408 H 0.1201610000 0 N2_1 N -0.3463648027 0.1656025667 0.3279042055 N -0.4826460000 1 C0_1 C -0.3474893844 0.0478184451 0.3624043737 C2 0.5043514000 1 C9_1 C -0.3501250609 -0.0797891397 0.4041023227 C3 -0.4854364000 2 C8_1 C -0.2943585544 -0.2338014363 0.4458857758 C3 0.4517458000 2 C10_1 C -0.4091358974 -0.0510129985 0.4096036903 C3 -0.1193350000 2 S0_1 S -0.3157880502 -0.3316640022 0.4910033102 S2 -0.0456008000 3 N0_1 N -0.2340401715 -0.3219175522 0.4477991921 N -0.5066723000 2 C11_1 C -0.3987842039 -0.1732753426 0.4544452860 C3 0.0995224000 2 H8_1 H -0.4570201497 0.0672822768 0.3815631388 H 0.1201610000 0 C2_1 C -0.1716033045 -0.4109796309 0.4885655592 C3 0.4659746000 2 H0_1 H -0.2353431929 -0.3567853966 0.4141589713 H 0.3325750000 0 C1_1 C -0.4476556577 -0.1654258487 0.4735764862 C4 -0.1639421000 3 C3_1 C -0.1198284821 -0.5748226926 0.4819881752 C3 -0.3694294000 2 C7_1 C -0.1550488654 -0.3451944547 0.5383881151 C3 -0.1393062000 2 H1_1 H -0.4600186888 -0.4241703487 0.4808590489 H 0.0677642000 0 H2_1 H -0.4956443115 -0.0401186595 0.4457442334 H 0.0677642000 0 H3_1 H -0.4257808454 -0.0216536060 0.5090180202 H 0.0677642000 0 N1_1 N -0.1309875891 -0.6663789322 0.4333845314 N 0.6580224000 2 C4_1 C -0.0556289889 -0.6604926733 0.5235216350 C3 -0.0094750000 2 C6_1 C -0.0914010184 -0.4309724051 0.5788322452 C3 -0.1201610000 2 H7_1 H -0.1915989558 -0.2125404824 0.5456595646 H 0.1201610000 0 O0_1 O -0.1830620000 -0.5506284630 0.3945051997 O1 -0.3770620000 2 O1_1 O -0.0889201524 -0.8607737019 0.4306661710 O1 -0.3770620000 2 C5_1 C -0.0410522571 -0.5882268470 0.5716783538 C3 -0.1201610000 2 H4_1 H -0.0178869318 -0.7847510176 0.5168295873 H 0.1201610000 0 H6_1 H -0.0810577918 -0.3686201112 0.6163869100 H 0.1201610000 0 H5_1 H 0.0093816897 -0.6503120487 0.6034084104 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 7.2425235576 _cell_length_b 3.9457595591 _cell_length_c 81.6184750754 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.4637904326 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5051273037 0.1847275324 0.8304009177 S2 -0.0456008000 3 C8_0 C 0.7207029368 0.0337479567 0.8255208906 C3 0.4517458000 2 C11_0 C 0.5292725478 0.0537455281 0.8506815939 C3 0.0995224000 2 N0_0 N 0.8059933969 0.0574993033 0.8107778101 N -0.5066723000 2 C9_0 C 0.8060715001 -0.1213459901 0.8392275774 C3 -0.4854364000 2 C1_0 C 0.3816728221 0.1201018172 0.8626519487 C4 -0.1639421000 3 C10_0 C 0.6952633444 -0.1047890434 0.8534086173 C3 -0.1193350000 2 C2_0 C 0.7519676952 0.1960483800 0.7960348597 C3 0.4659746000 2 H0_0 H 0.9387887056 -0.0407764082 0.8102859957 H 0.3325750000 0 C0_0 C 0.9786387939 -0.2835282488 0.8384755981 C2 0.5043514000 1 H1_0 H 0.3651642218 0.3925468436 0.8649529316 H 0.0677642000 0 H2_0 H 0.4165250218 -0.0056540664 0.8743270695 H 0.0677642000 0 H3_0 H 0.2474860552 0.0248606835 0.8581518867 H 0.0677642000 0 H8_0 H 0.7374220301 -0.2115131645 0.8652052837 H 0.1201610000 0 C3_0 C 0.8749429455 0.1871938187 0.7825147283 C3 -0.3694294000 2 C7_0 C 0.5781327542 0.3508884321 0.7931659621 C3 -0.1393062000 2 N2_0 N 1.1208095654 -0.4230015158 0.8374957833 N -0.4826460000 1 N1_0 N 1.0527204835 0.0272213575 0.7834952614 N 0.6580224000 2 C4_0 C 0.8228124889 0.3296943436 0.7673114876 C3 -0.0094750000 2 C6_0 C 0.5298588842 0.4913390286 0.7781056250 C3 -0.1201610000 2 H7_0 H 0.4781649744 0.3616769797 0.8028664775 H 0.1201610000 0 O0_0 O 1.1490788636 0.0167409379 0.7710471679 O1 -0.3770620000 2 O1_0 O 1.1088203581 -0.1050153551 0.7968904028 O1 -0.3770620000 2 C5_0 C 0.6524990777 0.4821168692 0.7650456482 C3 -0.1201610000 2 H4_0 H 0.9198820195 0.3172438616 0.7573963011 H 0.1201610000 0 H6_0 H 0.3952227713 0.6124292034 0.7765524356 H 0.1201610000 0 H5_0 H 0.6152793862 0.5940665614 0.7532298813 H 0.1201610000 0 H8_1 H 0.6891027309 0.2893683035 0.8840363667 H 0.1201610000 0 C10_1 C 0.7323167352 0.3942643807 0.8958439774 C3 -0.1193350000 2 C9_1 C 0.6225291497 0.3761228675 0.9100879154 C3 -0.4854364000 2 C11_1 C 0.8987254262 0.5515642658 0.8985271399 C3 0.0995224000 2 C0_1 C 0.4498265328 0.2144334601 0.9108528362 C2 0.5043514000 1 C8_1 C 0.7092587558 0.5283035750 0.9238056495 C3 0.4517458000 2 S0_1 S 0.9245070428 0.6795310836 0.9188365436 S2 -0.0456008000 3 C1_1 C 1.0457972054 0.6186873981 0.8865150140 C4 -0.1639421000 3 N2_1 N 0.3075160280 0.0753057881 0.9117957356 N -0.4826460000 1 N0_1 N 0.6262694882 0.5474355112 0.9386728799 N -0.5066723000 2 H1_1 H 1.1801441840 0.5231463840 0.8909630058 H 0.0677642000 0 H2_1 H 1.0105156702 0.4936316651 0.8748318751 H 0.0677642000 0 H3_1 H 1.0622393321 0.8912765636 0.8842467962 H 0.0677642000 0 C2_1 C 0.6831435150 0.6805568654 0.9534602065 C3 0.4659746000 2 H0_1 H 0.4945974862 0.4449743722 0.9393284039 H 0.3325750000 0 C3_1 C 0.5647882051 0.6594923913 0.9672641118 C3 -0.3694294000 2 C7_1 C 0.8557563525 0.8413499605 0.9561189066 C3 -0.1393062000 2 N1_1 N 0.3876703772 0.4963859505 0.9665136043 N 0.6580224000 2 C4_1 C 0.6211059955 0.7925656910 0.9825534105 C3 -0.0094750000 2 C6_1 C 0.9074340434 0.9746410473 0.9712539925 C3 -0.1201610000 2 H7_1 H 0.9519545067 0.8640538522 0.9461670766 H 0.1201610000 0 O0_1 O 0.3287462589 0.3694567622 0.9530869875 O1 -0.3770620000 2 O1_1 O 0.2948742241 0.4787021508 0.9791642536 O1 -0.3770620000 2 C5_1 C 0.7899992260 0.9509284800 0.9846457355 C3 -0.1201610000 2 H4_1 H 0.5276946547 0.7641186225 0.9926575631 H 0.1201610000 0 H6_1 H 1.0407417986 1.1015244016 0.9725927138 H 0.1201610000 0 H5_1 H 0.8299186176 1.0567113451 0.9965358854 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_87 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.4052578419 _cell_length_b 3.8645448939 _cell_length_c 30.5372370923 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.4620467689 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5884831774 1.1531036002 -0.9030430146 S2 -0.0456008000 3 C8_0 C 0.5984627247 1.0549652892 -0.8474508618 C3 0.4517458000 2 C11_0 C 0.5477380616 1.0009893480 -0.9054291529 C3 0.0995224000 2 N0_0 N 0.6281395104 1.1158964752 -0.8205278436 N -0.5066723000 2 C9_0 C 0.5709605350 0.9023571916 -0.8316718392 C3 -0.4854364000 2 C1_0 C 0.5238684773 1.0102437134 -0.9475621428 C4 -0.1639421000 3 C10_0 C 0.5424124525 0.8770422672 -0.8650989366 C3 -0.1193350000 2 C2_0 C 0.6574701821 1.2654715420 -0.8282946922 C3 0.4659746000 2 H0_0 H 0.6293529750 1.0455302408 -0.7875148701 H 0.3325750000 0 C0_0 C 0.5721630668 0.7806110743 -0.7880283518 C2 0.5043514000 1 H1_0 H 0.4999315688 0.8953517381 -0.9422489666 H 0.0677642000 0 H2_0 H 0.5337296688 0.8660604481 -0.9738164381 H 0.0677642000 0 H3_0 H 0.5191228257 1.2754762653 -0.9597793665 H 0.0677642000 0 H8_0 H 0.5186992858 0.7690261259 -0.8589402020 H 0.1201610000 0 C3_0 C 0.6844527120 1.3104137689 -0.7925169526 C3 -0.3694294000 2 C7_0 C 0.6630529419 1.3821211616 -0.8704710224 C3 -0.1393062000 2 N2_0 N 0.5735613867 0.6733516444 -0.7519038187 N -0.4826460000 1 N1_0 N 0.6826790701 1.1958250397 -0.7482268639 N 0.6580224000 2 C4_0 C 0.7146257554 1.4657728055 -0.7997770482 C3 -0.0094750000 2 C6_0 C 0.6930078694 1.5338329003 -0.8769071831 C3 -0.1201610000 2 H7_0 H 0.6437363571 1.3518529013 -0.8990064786 H 0.1201610000 0 O0_0 O 0.6566677034 1.0407721943 -0.7398620039 O1 -0.3770620000 2 O1_0 O 0.7069918590 1.2478109972 -0.7187291107 O1 -0.3770620000 2 C5_0 C 0.7190680493 1.5771543323 -0.8414366960 C3 -0.1201610000 2 H4_0 H 0.7344016023 1.4944881583 -0.7717722410 H 0.1201610000 0 H6_0 H 0.6960899087 1.6193608589 -0.9101120071 H 0.1201610000 0 H5_0 H 0.7426960624 1.6949929865 -0.8463187658 H 0.1201610000 0 N2_1 N 0.5732813312 1.4502920287 -1.0030644080 N -0.4826460000 1 C0_1 C 0.5720402359 1.5582940134 -1.0391315949 C2 0.5043514000 1 C9_1 C 0.5709495030 1.6839529057 -1.0825672760 C3 -0.4854364000 2 C8_1 C 0.5990340804 1.8214710322 -1.0985966012 C3 0.4517458000 2 C10_1 C 0.5419134549 1.6805911682 -1.1154148403 C3 -0.1193350000 2 S0_1 S 0.5888556337 1.9344844497 -1.1536662456 S2 -0.0456008000 3 N0_1 N 0.6294887232 1.8545031621 -1.0724878529 N -0.5066723000 2 C11_1 C 0.5474114314 1.8072398670 -1.1555402817 C3 0.0995224000 2 H8_1 H 0.5177210361 1.5874849662 -1.1089443543 H 0.1201610000 0 C2_1 C 0.6594692414 1.9855435692 -1.0808059623 C3 0.4659746000 2 H0_1 H 0.6311263835 1.7683608043 -1.0400427075 H 0.3325750000 0 C1_1 C 0.5233467430 1.8385928151 -1.1972875043 C4 -0.1639421000 3 C3_1 C 0.6877244571 1.9918794988 -1.0462719280 C3 -0.3694294000 2 C7_1 C 0.6645085244 2.1185820953 -1.1223983071 C3 -0.1393062000 2 H1_1 H 0.5325427880 1.6989973294 -1.2244301443 H 0.0677642000 0 H2_1 H 0.5195789535 2.1091115472 -1.2078912579 H 0.0677642000 0 H3_1 H 0.4990339721 1.7306395909 -1.1923791999 H 0.0677642000 0 N1_1 N 0.6864230909 1.8602899312 -1.0026329010 N 0.6580224000 2 C4_1 C 0.7186248715 2.1251308303 -1.0542476718 C3 -0.0094750000 2 C6_1 C 0.6950634455 2.2533140444 -1.1293235702 C3 -0.1201610000 2 H7_1 H 0.6443613676 2.1144543782 -1.1502158296 H 0.1201610000 0 O0_1 O 0.6596877522 1.7217798224 -0.9938795944 O1 -0.3770620000 2 O1_1 O 0.7117636646 1.8819897967 -0.9739778712 O1 -0.3770620000 2 C5_1 C 0.7223875145 2.2585681362 -1.0951265251 C3 -0.1201610000 2 H4_1 H 0.7396065449 2.1155707194 -1.0276449477 H 0.1201610000 0 H6_1 H 0.6976255709 2.3536828320 -1.1619972798 H 0.1201610000 0 H5_1 H 0.7464816721 2.3630936966 -1.1003978995 H 0.1201610000 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 7.2584368011 _cell_length_b 3.9258440284 _cell_length_c 41.3482391018 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.0618181374 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8819627113 0.9760467343 0.5890673051 S2 -0.0456008000 3 C8_0 C -1.1053805126 1.1259795624 0.5990263650 C3 0.4517458000 2 C11_0 C -0.8762159732 1.0981663743 0.5485167619 C3 0.0995224000 2 N0_0 N -1.2125752201 1.1072655359 0.6286035407 N -0.5066723000 2 C9_0 C -1.1708257412 1.2741456789 0.5716877328 C3 -0.4854364000 2 C1_0 C -0.7094576126 1.0342194835 0.5245467382 C4 -0.1639421000 3 C10_0 C -1.0389530502 1.2524129892 0.5432576315 C3 -0.1193350000 2 C2_0 C -1.1807193602 0.9732422639 0.6580063039 C3 0.4659746000 2 H0_0 H -1.3460552285 1.2056988353 0.6297500134 H 0.3325750000 0 C0_0 C -1.3448683611 1.4346770774 0.5730510579 C2 0.5043514000 1 H1_0 H -0.7337714726 1.1319959846 0.5005479273 H 0.0677642000 0 H2_0 H -0.6770549129 0.7614207860 0.5222140199 H 0.0677642000 0 H3_0 H -0.5862427611 1.1598341203 0.5319905312 H 0.0677642000 0 H8_0 H -1.0659430340 1.3492951539 0.5196657012 H 0.1201610000 0 C3_0 C -1.3240344908 0.9861052569 0.6851520638 C3 -0.3694294000 2 C7_0 C -1.0113274553 0.8191261200 0.6635411579 C3 -0.1393062000 2 N2_0 N -1.4884701899 1.5740704458 0.5746656102 N -0.4826460000 1 N1_0 N -1.5002967944 1.1455537097 0.6833475427 N 0.6580224000 2 C4_0 C -1.2948971509 0.8478750760 0.7154705292 C3 -0.0094750000 2 C6_0 C -0.9858018824 0.6830995195 0.6935884030 C3 -0.1201610000 2 H7_0 H -0.8968438249 0.8052868580 0.6440307624 H 0.1201610000 0 O0_0 O -1.6156572207 1.1589076524 0.7082612168 O1 -0.3770620000 2 O1_0 O -1.5359394071 1.2744137818 0.6566499936 O1 -0.3770620000 2 C5_0 C -1.1280736432 0.6960831938 0.7198119390 C3 -0.1201610000 2 H4_0 H -1.4068853962 0.8630933764 0.7353847628 H 0.1201610000 0 H6_0 H -0.8536007600 0.5624008710 0.6965599604 H 0.1201610000 0 H5_0 H -1.1087354226 0.5873780263 0.7433810714 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 7.2570297953 _cell_length_b 3.9272951282 _cell_length_c 41.3982231432 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.9878151575 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1176595758 0.9793519733 0.5890358249 S2 -0.0456008000 3 C8_0 C 0.1058020594 1.1292219821 0.5990328970 C3 0.4517458000 2 C11_0 C -0.1231846572 1.1007171994 0.5485179906 C3 0.0995224000 2 N0_0 N 0.2128067276 1.1111270027 0.6286185330 N -0.5066723000 2 C9_0 C 0.1714445397 1.2767701802 0.5717266871 C3 -0.4854364000 2 C1_0 C -0.2899386830 1.0363870813 0.5245510576 C4 -0.1639421000 3 C10_0 C 0.0396772227 1.2546674341 0.5432945456 C3 -0.1193350000 2 C2_0 C 0.1807322921 0.9777738509 0.6579891358 C3 0.4659746000 2 H0_0 H 0.3462620937 1.2098268970 0.6298145529 H 0.3325750000 0 C0_0 C 0.3456010663 1.4370070591 0.5731051575 C2 0.5043514000 1 H1_0 H -0.3225860477 0.7637207141 0.5223106162 H 0.0677642000 0 H2_0 H -0.2652971574 1.1329190899 0.5005591488 H 0.0677642000 0 H3_0 H -0.4131721923 1.1627975309 0.5318864670 H 0.0677642000 0 H8_0 H 0.0668374928 1.3511740924 0.5197310347 H 0.1201610000 0 C3_0 C 0.3238784589 0.9913041836 0.6851588455 C3 -0.3694294000 2 C7_0 C 0.0112709947 0.8236571428 0.6634715530 C3 -0.1393062000 2 N2_0 N 0.4893027189 1.5761095363 0.5747128307 N -0.4826460000 1 N1_0 N 0.5002083991 1.1508161403 0.6834052531 N 0.6580224000 2 C4_0 C 0.2945107322 0.8536758544 0.7154463446 C3 -0.0094750000 2 C6_0 C -0.0144926717 0.6882825180 0.6934889098 C3 -0.1201610000 2 H7_0 H -0.1030796102 0.8093047647 0.6439414237 H 0.1201610000 0 O0_0 O 0.6154471045 1.1646509415 0.7083277844 O1 -0.3770620000 2 O1_0 O 0.5360360881 1.2792755043 0.6567383139 O1 -0.3770620000 2 C5_0 C 0.1276374252 0.7018768432 0.7197392363 C3 -0.1201610000 2 H4_0 H 0.4063806387 0.8693732535 0.7353763111 H 0.1201610000 0 H6_0 H -0.1467403763 0.5675796759 0.6964195711 H 0.1201610000 0 H5_0 H 0.1081443250 0.5936400051 0.7432877618 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_90 _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 25.7083454728 _cell_length_b 8.1336236173 _cell_length_c 22.7228060380 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2808555709 -0.6862470299 0.2504211560 S2 -0.0456008000 3 C8_0 C 0.3139438162 -0.8273359683 0.2074706572 C3 0.4517458000 2 C11_0 C 0.2950502753 -0.7912016699 0.3152669992 C3 0.0995224000 2 N0_0 N 0.3155977574 -0.8301087641 0.1470397170 N -0.5066723000 2 C9_0 C 0.3348088015 -0.9515860321 0.2428897895 C3 -0.4854364000 2 C1_0 C 0.2772239337 -0.7258349686 0.3731043291 C4 -0.1639421000 3 C10_0 C 0.3235355280 -0.9297621650 0.3040263958 C3 -0.1193350000 2 C2_0 C 0.3145706637 -0.7030283112 0.1074287822 C3 0.4659746000 2 H0_0 H 0.3172434107 -0.9429553454 0.1261270528 H 0.3325750000 0 C0_0 C 0.3640491440 -1.0808959976 0.2182894867 C2 0.5043514000 1 H1_0 H 0.2346631050 -0.7156061315 0.3753337347 H 0.0677642000 0 H2_0 H 0.2932271798 -0.6027466812 0.3817794251 H 0.0677642000 0 H3_0 H 0.2899675529 -0.8095871215 0.4081501385 H 0.0677642000 0 H8_0 H 0.3364636041 -1.0152657285 0.3378549788 H 0.1201610000 0 C3_0 C 0.3117543102 -0.7350425219 0.0454734861 C3 -0.3694294000 2 C7_0 C 0.3176236931 -0.5371033865 0.1251228033 C3 -0.1393062000 2 N2_0 N 0.3883817640 -1.1848092851 0.1955224917 N -0.4826460000 1 N1_0 N 0.3086537511 -0.8988958782 0.0220720294 N 0.6580224000 2 C4_0 C 0.3121662188 -0.6051258673 0.0046896679 C3 -0.0094750000 2 C6_0 C 0.3180074791 -0.4111544306 0.0842626926 C3 -0.1201610000 2 H7_0 H 0.3218280479 -0.5077907015 0.1715983477 H 0.1201610000 0 O0_0 O 0.3108858618 -1.0202559630 0.0570137506 O1 -0.3770620000 2 O1_0 O 0.3038543381 -0.9192321237 -0.0318322151 O1 -0.3770620000 2 C5_0 C 0.3150856902 -0.4440006313 0.0237003260 C3 -0.1201610000 2 H4_0 H 0.3107312508 -0.6363480388 -0.0418355878 H 0.1201610000 0 H6_0 H 0.3217747384 -0.2848835647 0.0994312938 H 0.1201610000 0 H5_0 H 0.3153796106 -0.3429175461 -0.0076747255 H 0.1201610000 0 C10_1 C 0.4285360264 -0.5536010086 0.2462206418 C3 -0.1193350000 2 C9_1 C 0.4183381499 -0.5280474124 0.3074521958 C3 -0.4854364000 2 C11_1 C 0.4556880389 -0.6949051641 0.2353111334 C3 0.0995224000 2 H8_1 H 0.4160519318 -0.4683720638 0.2120974984 H 0.1201610000 0 C0_1 C 0.3894046426 -0.3973492593 0.3316509820 C2 0.5043514000 1 C8_1 C 0.4387116734 -0.6521333164 0.3433221215 C3 0.4517458000 2 S0_1 S 0.4703093039 -0.7969024586 0.3005588715 S2 -0.0456008000 3 C1_1 C 0.4725095936 -0.7648985019 0.1777462994 C4 -0.1639421000 3 N2_1 N 0.3651427366 -0.2925739955 0.3539931276 N -0.4826460000 1 N0_1 N 0.4372937898 -0.6486717534 0.4038273077 N -0.5066723000 2 H1_1 H 0.4613716647 -0.6806087508 0.1422196860 H 0.0677642000 0 H2_1 H 0.4545275899 -0.8856312815 0.1696960686 H 0.0677642000 0 H3_1 H 0.5149625374 -0.7806763234 0.1760577219 H 0.0677642000 0 C2_1 C 0.4358461980 -0.7762606683 0.4433659517 C3 0.4659746000 2 H0_1 H 0.4361951791 -0.5358252096 0.4247266856 H 0.3325750000 0 C3_1 C 0.4378246946 -0.7454746668 0.5054041952 C3 -0.3694294000 2 C7_1 C 0.4311158385 -0.9415258438 0.4254630474 C3 -0.1393062000 2 N1_1 N 0.4412224859 -0.5824920926 0.5294177361 N 0.6580224000 2 C4_1 C 0.4360481773 -0.8758739450 0.5459215905 C3 -0.0094750000 2 C6_1 C 0.4297104453 -1.0682317136 0.4660220661 C3 -0.1201610000 2 H7_1 H 0.4272413193 -0.9699978082 0.3788957915 H 0.1201610000 0 O0_1 O 0.4439345601 -0.5640352552 0.5835484521 O1 -0.3770620000 2 O1_1 O 0.4411301132 -0.4598771541 0.4947876680 O1 -0.3770620000 2 C5_1 C 0.4327709284 -1.0366216853 0.5266349093 C3 -0.1201610000 2 H4_1 H 0.4366729076 -0.8452176065 0.5925172157 H 0.1201610000 0 H6_1 H 0.4251195685 -1.1938347150 0.4504173219 H 0.1201610000 0 H5_1 H 0.4318503475 -1.1381188593 0.5578566408 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_91 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3079004691 _cell_length_b 3.8641929204 _cell_length_c 37.4467797132 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.5288748490 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4172194166 0.6226395796 0.1130987823 S2 -0.0456008000 3 C8_0 C -0.2149695056 0.7589563696 0.1013298842 C3 0.4517458000 2 C11_0 C -0.4227006039 0.5190203013 0.0682394398 C3 0.0995224000 2 N0_0 N -0.1170637472 0.8641305750 0.1247006400 N -0.5066723000 2 C9_0 C -0.1552142823 0.7260963891 0.0635054242 C3 -0.4854364000 2 C1_0 C -0.5765505929 0.3837543539 0.0590392825 C4 -0.1639421000 3 C10_0 C -0.2742972299 0.5874579020 0.0451879945 C3 -0.1193350000 2 C2_0 C -0.1555728294 0.9913766837 0.1595087625 C3 0.4659746000 2 H0_0 H 0.0092528628 0.8525984449 0.1148515073 H 0.3325750000 0 C0_0 C 0.0047906551 0.8325966430 0.0461722646 C2 0.5043514000 1 H1_0 H -0.6598434844 0.5942932495 0.0549450983 H 0.0677642000 0 H2_0 H -0.6451526247 0.2138107801 0.0804824017 H 0.0677642000 0 H3_0 H -0.5459635214 0.2349798461 0.0335316192 H 0.0677642000 0 H8_0 H -0.2495945029 0.5430663888 0.0158425556 H 0.1201610000 0 C3_0 C -0.0278118923 1.0765579885 0.1785092118 C3 -0.3694294000 2 C7_0 C -0.3200888583 1.0527254107 0.1784393770 C3 -0.1393062000 2 N2_0 N 0.1377611669 0.9265323249 0.0324429078 N -0.4826460000 1 N1_0 N 0.1436823403 1.0267467334 0.1627677213 N 0.6580224000 2 C4_0 C -0.0673567048 1.2130453444 0.2141682892 C3 -0.0094750000 2 C6_0 C -0.3551541550 1.1873396255 0.2134218076 C3 -0.1201610000 2 H7_0 H -0.4215518904 1.0015293860 0.1650487791 H 0.1201610000 0 O0_0 O 0.1854236740 0.9013457103 0.1307502476 O1 -0.3770620000 2 O1_0 O 0.2490254883 1.1047818500 0.1807087617 O1 -0.3770620000 2 C5_0 C -0.2291204672 1.2662964669 0.2319129284 C3 -0.1201610000 2 H4_0 H 0.0343695864 1.2756722689 0.2270765469 H 0.1201610000 0 H6_0 H -0.4836605236 1.2364547244 0.2264587666 H 0.1201610000 0 H5_0 H -0.2575090080 1.3702555272 0.2596238961 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_92 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.4599127006 _cell_length_b 3.9920954384 _cell_length_c 37.9913119387 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.1540083446 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3522671640 0.2477413041 0.1723763096 S2 -0.0456008000 3 C8_0 C -0.4572228933 0.3052562770 0.1577918146 C3 0.4517458000 2 C11_0 C -0.3723236048 0.4447596182 0.2123785408 C3 0.0995224000 2 N0_0 N -0.4931202650 0.2001057960 0.1266702725 N -0.5066723000 2 C9_0 C -0.5054976874 0.4788058287 0.1832133289 C3 -0.4854364000 2 C1_0 C -0.3027090122 0.4864705809 0.2392261508 C4 -0.1639421000 3 C10_0 C -0.4560729371 0.5543062607 0.2139835376 C3 -0.1193350000 2 C2_0 C -0.4598871357 0.0261670092 0.0987374553 C3 0.4659746000 2 H0_0 H -0.5585946380 0.2479127580 0.1231289877 H 0.3325750000 0 C0_0 C -0.5921629641 0.5744077790 0.1777447268 C2 0.5043514000 1 H1_0 H -0.2470245138 0.6221455263 0.2283444187 H 0.0677642000 0 H2_0 H -0.2789649204 0.2452339773 0.2492077332 H 0.0677642000 0 H3_0 H -0.3282765729 0.6283519990 0.2616457577 H 0.0677642000 0 H8_0 H -0.4821406026 0.6925382581 0.2362396777 H 0.1201610000 0 C3_0 C -0.5153134851 -0.0691626587 0.0700873709 C3 -0.3694294000 2 C7_0 C -0.3720565350 -0.0682090083 0.0962277950 C3 -0.1393062000 2 N2_0 N -0.6637837065 0.6570485557 0.1724449388 N -0.4826460000 1 N1_0 N -0.6060461019 0.0058724800 0.0692239852 N 0.6580224000 2 C4_0 C -0.4820616840 -0.2423431285 0.0409046279 C3 -0.0094750000 2 C6_0 C -0.3409974002 -0.2425018682 0.0674317468 C3 -0.1201610000 2 H7_0 H -0.3262981536 0.0005235323 0.1167644286 H 0.1201610000 0 O0_0 O -0.6388803662 0.1831514112 0.0933730022 O1 -0.3770620000 2 O1_0 O -0.6510180029 -0.1048158408 0.0444623066 O1 -0.3770620000 2 C5_0 C -0.3957685642 -0.3291309753 0.0393057122 C3 -0.1201610000 2 H4_0 H -0.5270213646 -0.3024771790 0.0198070528 H 0.1201610000 0 H6_0 H -0.2728313881 -0.3107242862 0.0670069553 H 0.1201610000 0 H5_0 H -0.3706395025 -0.4642650572 0.0166406574 H 0.1201610000 0 O1_1 O -0.1560317402 0.0430677475 0.2037163519 O1 -0.3770620000 2 N1_1 N -0.1099741211 -0.0755622149 0.1797758258 N 0.6580224000 2 O0_1 O -0.1420453018 -0.2567056985 0.1557179847 O1 -0.3770620000 2 C3_1 C -0.0189614630 -0.0059600202 0.1798739333 C3 -0.3694294000 2 C2_1 C 0.0379000306 -0.1167570043 0.1524341006 C3 0.4659746000 2 C4_1 C 0.0132098537 0.1772035687 0.2087032926 C3 -0.0094750000 2 N0_1 N 0.0056486883 -0.2953633157 0.1245809111 N -0.5066723000 2 C7_1 C 0.1262707248 -0.0330508050 0.1559955238 C3 -0.1393062000 2 C5_1 C 0.1000926094 0.2531238279 0.2113397283 C3 -0.1201610000 2 H4_1 H -0.0327478344 0.2576469738 0.2286189253 H 0.1201610000 0 C8_1 C 0.0425164552 -0.4029813441 0.0938084728 C3 0.4517458000 2 H0_1 H -0.0603076675 -0.3366678809 0.1273545178 H 0.3325750000 0 C6_1 C 0.1564492733 0.1469933975 0.1845956780 C3 -0.1201610000 2 H7_1 H 0.1731013285 -0.1175562456 0.1366371495 H 0.1201610000 0 H5_1 H 0.1243001826 0.3949208061 0.2337967143 H 0.1201610000 0 S0_1 S 0.1472378227 -0.3385209746 0.0794522664 S2 -0.0456008000 3 C9_1 C -0.0048901088 -0.5803254109 0.0683056971 C3 -0.4854364000 2 H6_1 H 0.2251417846 0.2059011335 0.1858759385 H 0.1201610000 0 C11_1 C 0.1279056176 -0.5351611543 0.0393264153 C3 0.0995224000 2 C0_1 C -0.0908766303 -0.6850258207 0.0734929791 C2 0.5043514000 1 C10_1 C 0.0447573164 -0.6506562422 0.0376019220 C3 -0.1193350000 2 C1_1 C 0.1973228069 -0.5697244270 0.0124552165 C4 -0.1639421000 3 N2_1 N -0.1617851830 -0.7775494064 0.0783804201 N -0.4826460000 1 H8_1 H 0.0189075414 -0.7843829327 0.0149973510 H 0.1201610000 0 H1_1 H 0.2201224503 -0.3254903781 0.0029358223 H 0.0677642000 0 H2_1 H 0.2534221331 -0.7052537796 0.0231462022 H 0.0677642000 0 H3_1 H 0.1720548007 -0.7103704282 -0.0101766514 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 15.8733404493 _cell_length_b 3.9088208651 _cell_length_c 75.9945159063 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.2049747914 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2324399665 0.8355588687 0.0804660033 S2 -0.0456008000 3 C8_0 C 0.1267717860 0.8049524884 0.0755132388 C3 0.4517458000 2 C11_0 C 0.2180880079 0.6456863408 0.1009984778 C3 0.0995224000 2 N0_0 N 0.0881996385 0.9112442226 0.0604414342 N -0.5066723000 2 C9_0 C 0.0822754030 0.6476826807 0.0894175587 C3 -0.4854364000 2 C1_0 C 0.2904732111 0.5880602759 0.1129334914 C4 -0.1639421000 3 C10_0 C 0.1353767873 0.5599315847 0.1037385910 C3 -0.1193350000 2 C2_0 C 0.1182045983 1.0773837464 0.0457492656 C3 0.4659746000 2 H0_0 H 0.0241056642 0.8626907300 0.0594944640 H 0.3325750000 0 C0_0 C -0.0047270363 0.5800636379 0.0889255115 C2 0.5043514000 1 H1_0 H 0.3204468497 0.8292997238 0.1167957432 H 0.0677642000 0 H2_0 H 0.3394988559 0.4304036889 0.1065802171 H 0.0677642000 0 H3_0 H 0.2681129870 0.4575242244 0.1249033971 H 0.0677642000 0 H8_0 H 0.1125340755 0.4326048471 0.1156012330 H 0.1201610000 0 C3_0 C 0.0622138178 1.1580327810 0.0316673825 C3 -0.3694294000 2 C7_0 C 0.2031817405 1.1782583351 0.0435210632 C3 -0.1393062000 2 N2_0 N -0.0770892629 0.5226466703 0.0883824406 N -0.4826460000 1 N1_0 N -0.0258576622 1.0749474511 0.0321822646 N 0.6580224000 2 C4_0 C 0.0922649112 1.3227080099 0.0163971952 C3 -0.0094750000 2 C6_0 C 0.2312036578 1.3444155748 0.0284465047 C3 -0.1201610000 2 H7_0 H 0.2486279990 1.1267967407 0.0537536731 H 0.1201610000 0 O0_0 O -0.0559773600 0.9104929976 0.0452112647 O1 -0.3770620000 2 O1_0 O -0.0713368790 1.1651589347 0.0197543171 O1 -0.3770620000 2 C5_0 C 0.1757469251 1.4160904735 0.0146931747 C3 -0.1201610000 2 H4_0 H 0.0483592920 1.3719791098 0.0058848754 H 0.1201610000 0 H6_0 H 0.2973358146 1.4183469213 0.0274048587 H 0.1201610000 0 H5_0 H 0.1974568562 1.5438910916 0.0027529935 H 0.1201610000 0 H8_1 H 0.1612424800 0.9320261766 0.1338253572 H 0.1201610000 0 C10_1 C 0.1384969820 1.0599264170 0.1456789105 C3 -0.1193350000 2 C9_1 C 0.1916966977 1.1484281973 0.1599692392 C3 -0.4854364000 2 C11_1 C 0.0557921225 1.1455089983 0.1484464059 C3 0.0995224000 2 C0_1 C 0.2787336659 1.0815517725 0.1604388192 C2 0.5043514000 1 C8_1 C 0.1473043592 1.3066357692 0.1738581686 C3 0.4517458000 2 S0_1 S 0.0415707320 1.3361801460 0.1689635997 S2 -0.0456008000 3 C1_1 C -0.0166753141 1.0864847858 0.1365529406 C4 -0.1639421000 3 N2_1 N 0.3511132583 1.0244967966 0.1609824734 N -0.4826460000 1 N0_1 N 0.1863972281 1.4205626939 0.1887309262 N -0.5066723000 2 H1_1 H -0.0466612935 1.3272848292 0.1326270758 H 0.0677642000 0 H2_1 H 0.0056163380 0.9546002599 0.1246168995 H 0.0677642000 0 H3_1 H -0.0656589041 0.9295401500 0.1429689751 H 0.0677642000 0 C2_1 C 0.1563621006 1.5852313198 0.2034652236 C3 0.4659746000 2 H0_1 H 0.2513084031 1.3902370433 0.1891886924 H 0.3325750000 0 C3_1 C 0.2136202654 1.6963284993 0.2167568649 C3 -0.3694294000 2 C7_1 C 0.0700347279 1.6557169506 0.2064672636 C3 -0.1393062000 2 N1_1 N 0.3030978971 1.6446233766 0.2154103537 N 0.6580224000 2 C4_1 C 0.1836853885 1.8637696442 0.2319758832 C3 -0.0094750000 2 C6_1 C 0.0419961841 1.8210403963 0.2215532403 C3 -0.1201610000 2 H7_1 H 0.0234338296 1.5768110001 0.1969430327 H 0.1201610000 0 O0_1 O 0.3333032657 1.4759135207 0.2025557338 O1 -0.3770620000 2 O1_1 O 0.3494167082 1.7659574547 0.2269798357 O1 -0.3770620000 2 C5_1 C 0.0987689195 1.9253560517 0.2345087501 C3 -0.1201610000 2 H4_1 H 0.2296422784 1.9441745481 0.2416098809 H 0.1201610000 0 H6_1 H -0.0252376280 1.8711846912 0.2231043321 H 0.1201610000 0 H5_1 H 0.0773710803 2.0574248189 0.2463506773 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_94 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9026196640 _cell_length_b 7.9880765116 _cell_length_c 38.6104061338 _cell_angle_alpha 87.4064082543 _cell_angle_beta 88.1926788971 _cell_angle_gamma 79.3015137611 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1477024985 0.0459716906 0.3387659355 S2 -0.0456008000 3 C8_0 C 0.0087736526 0.2566030537 0.3489534613 C3 0.4517458000 2 C11_0 C -0.0307882551 0.0781903884 0.2977442797 C3 0.0995224000 2 N0_0 N 0.0620356684 0.3313537721 0.3790963488 N -0.5066723000 2 C9_0 C -0.1760718434 0.3477788775 0.3213120789 C3 -0.4854364000 2 C1_0 C -0.0042053447 -0.0650841984 0.2737773132 C4 -0.1639421000 3 C10_0 C -0.1933371457 0.2440350897 0.2925062368 C3 -0.1193350000 2 C2_0 C 0.2406613393 0.2690223011 0.4083557497 C3 0.4659746000 2 H0_0 H -0.0481631992 0.4593407911 0.3811018895 H 0.3325750000 0 C0_0 C -0.3340545960 0.5207905495 0.3225559848 C2 0.5043514000 1 H1_0 H -0.1211842888 -0.1694764176 0.2856482472 H 0.0677642000 0 H2_0 H 0.2678597344 -0.1192382397 0.2669354188 H 0.0677642000 0 H3_0 H -0.1405349286 -0.0189572384 0.2497736883 H 0.0677642000 0 H8_0 H -0.3239234648 0.2927908490 0.2686756033 H 0.1201610000 0 C3_0 C 0.2532287113 0.3786502642 0.4365628460 C3 -0.3694294000 2 C7_0 C 0.4190857623 0.0987337686 0.4126545381 C3 -0.1393062000 2 N2_0 N -0.4698370944 0.6642000549 0.3237494436 N -0.4826460000 1 N1_0 N 0.0840478668 0.5544160806 0.4358715510 N 0.6580224000 2 C4_0 C 0.4318202086 0.3161409690 0.4668599919 C3 -0.0094750000 2 C6_0 C 0.5974215893 0.0403909223 0.4425817013 C3 -0.1201610000 2 H7_0 H 0.4199496718 0.0094425360 0.3922197372 H 0.1201610000 0 O0_0 O 0.1132395619 0.6431916017 0.4609884712 O1 -0.3770620000 2 O1_0 O -0.0938403300 0.6164168471 0.4098299465 O1 -0.3770620000 2 C5_0 C 0.6040692895 0.1492216040 0.4700110195 C3 -0.1201610000 2 H4_0 H 0.4283127369 0.4018977303 0.4879177941 H 0.1201610000 0 H6_0 H 0.7325147293 -0.0919495818 0.4445450581 H 0.1201610000 0 H5_0 H 0.7421599655 0.1041084785 0.4936578090 H 0.1201610000 0 H8_1 H 0.3228455881 0.2073732781 0.2313496023 H 0.1201610000 0 C10_1 C 0.1922451339 0.2561197309 0.2075192231 C3 -0.1193350000 2 C9_1 C 0.1749482538 0.1523677354 0.1787157893 C3 -0.4854364000 2 C11_1 C 0.0296686295 0.4219590991 0.2022811028 C3 0.0995224000 2 C0_1 C 0.3329755502 -0.0206364494 0.1774727366 C2 0.5043514000 1 C8_1 C -0.0098266092 0.2435474094 0.1510704217 C3 0.4517458000 2 S0_1 S -0.1487461270 0.4541815550 0.1612559461 S2 -0.0456008000 3 C1_1 C 0.0030542001 0.5652321854 0.2262491197 C4 -0.1639421000 3 N2_1 N 0.4688124715 -0.1640367253 0.1762757686 N -0.4826460000 1 N0_1 N -0.0630351226 0.1687918904 0.1209244977 N -0.5066723000 2 H1_1 H 0.1391546198 0.5190810413 0.2502638371 H 0.0677642000 0 H2_1 H 0.1202723673 0.6695678144 0.2143881257 H 0.0677642000 0 H3_1 H -0.2690187400 0.6194749592 0.2330704537 H 0.0677642000 0 C2_1 C -0.2415053834 0.2311205024 0.0916638654 C3 0.4659746000 2 H0_1 H 0.0471915778 0.0408101675 0.1189186999 H 0.3325750000 0 C3_1 C -0.2538283591 0.1215248119 0.0634463674 C3 -0.3694294000 2 C7_1 C -0.4200384811 0.4013877009 0.0873678202 C3 -0.1393062000 2 N1_1 N -0.0844643415 -0.0542054077 0.0641295895 N 0.6580224000 2 C4_1 C -0.4323195064 0.1840386496 0.0331432449 C3 -0.0094750000 2 C6_1 C -0.5982470807 0.4597369394 0.0574341866 C3 -0.1201610000 2 H7_1 H -0.4210993004 0.4906607653 0.1078096633 H 0.1201610000 0 O0_1 O -0.1133637508 -0.1429445708 0.0389974653 O1 -0.3770620000 2 O1_1 O 0.0933036795 -0.1162210482 0.0901769321 O1 -0.3770620000 2 C5_1 C -0.6046483379 0.3509406332 0.0299946645 C3 -0.1201610000 2 H4_1 H -0.4286604848 0.0983094789 0.0120773629 H 0.1201610000 0 H6_1 H -0.7333950429 0.5920681719 0.0554725910 H 0.1201610000 0 H5_1 H -0.7426363508 0.3960573665 0.0063425960 H 0.1201610000 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 47.3126280606 _cell_length_b 3.8944202410 _cell_length_c 40.4376542840 _cell_angle_alpha 90.0000000000 _cell_angle_beta 141.0096552287 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1552450707 0.8828787641 0.4931819178 S2 -0.0456008000 3 C8_0 C 0.0996385720 0.7662760610 0.4472242435 C3 0.4517458000 2 C11_0 C 0.1571935024 0.7362083040 0.4543491714 C3 0.0995224000 2 N0_0 N 0.0727339617 0.8159962520 0.4498014376 N -0.5066723000 2 C9_0 C 0.0835933085 0.6108343622 0.4036010604 C3 -0.4854364000 2 C1_0 C 0.1990897688 0.7644265519 0.4724915988 C4 -0.1639421000 3 C10_0 C 0.1167954695 0.5989887515 0.4083938235 C3 -0.1193350000 2 C2_0 C 0.0804746352 0.9643044571 0.4870093629 C3 0.4659746000 2 H0_0 H 0.0396089864 0.7347753084 0.4176234704 H 0.3325750000 0 C0_0 C 0.0399120911 0.4758707969 0.3613228739 C2 0.5043514000 1 H1_0 H 0.1936285757 0.6502496331 0.4430316435 H 0.0677642000 0 H2_0 H 0.2271014786 0.6311154194 0.5100695192 H 0.0677642000 0 H3_0 H 0.2094777976 1.0327846438 0.4785726055 H 0.0677642000 0 H8_0 H 0.1104963059 0.4909397526 0.3783269444 H 0.1201610000 0 C3_0 C 0.0445439973 0.9898246774 0.4778933280 C3 -0.3694294000 2 C7_0 C 0.1226301319 1.0975862762 0.5350387764 C3 -0.1393062000 2 N2_0 N 0.0036530020 0.3592651191 0.3271375306 N -0.4826460000 1 N1_0 N 0.0004346468 0.8551899997 0.4316814145 N 0.6580224000 2 C4_0 C 0.0517093824 1.1424917048 0.5154369619 C3 -0.0094750000 2 C6_0 C 0.1289350408 1.2469183749 0.5715097044 C3 -0.1201610000 2 H7_0 H 0.1512157746 1.0826202070 0.5443644262 H 0.1201610000 0 O0_0 O -0.0079296481 0.7072665815 0.3968157890 O1 -0.3770620000 2 O1_0 O -0.0289581629 0.8821101041 0.4267963684 O1 -0.3770620000 2 C5_0 C 0.0933991882 1.2692641824 0.5619446350 C3 -0.1201610000 2 H4_0 H 0.0237171054 1.1570414044 0.5071401012 H 0.1201610000 0 H6_0 H 0.1619566698 1.3489311510 0.6077830420 H 0.1201610000 0 H5_0 H 0.0982798566 1.3851478318 0.5905927661 H 0.1201610000 0 N2_1 N 0.2534545621 1.2236885535 0.5782754800 N -0.4826460000 1 C0_1 C 0.2893323467 1.3460032461 0.6128163749 C2 0.5043514000 1 C9_1 C 0.3327467952 1.4859589857 0.6549668496 C3 -0.4854364000 2 C8_1 C 0.3487492950 1.6450527924 0.6983842305 C3 0.4517458000 2 C10_1 C 0.3657360929 1.4753697604 0.6593960769 C3 -0.1193350000 2 S0_1 S 0.4042324194 1.7648458823 0.7438451205 S2 -0.0456008000 3 N0_1 N 0.3218547303 1.6993222556 0.7009406941 N -0.5066723000 2 C11_1 C 0.4060483831 1.6161525239 0.7049588971 C3 0.0995224000 2 H8_1 H 0.3593169537 1.3650760547 0.6293289410 H 0.1201610000 0 C2_1 C 0.3297226374 1.8536765113 0.7379906858 C3 0.4659746000 2 H0_1 H 0.2884895909 1.6248772883 0.6684474566 H 0.3325750000 0 C1_1 C 0.4478020396 1.6452259396 0.7227997044 C4 -0.1639421000 3 C3_1 C 0.2935884435 1.8973250002 0.7282817316 C3 -0.3694294000 2 C7_1 C 0.3724269183 1.9746098189 0.7866852703 C3 -0.1393062000 2 H1_1 H 0.4758831935 1.5126816781 0.7604742284 H 0.0677642000 0 H2_1 H 0.4580114568 1.9137513132 0.7285483545 H 0.0677642000 0 H3_1 H 0.4422123990 1.5297888156 0.6932929842 H 0.0677642000 0 N1_1 N 0.2491210280 1.7685514711 0.6819593328 N 0.6580224000 2 C4_1 C 0.3007940670 2.0628443349 0.7652633088 C3 -0.0094750000 2 C6_1 C 0.3787305221 2.1374898946 0.8225008865 C3 -0.1201610000 2 H7_1 H 0.4015801665 1.9360309822 0.7974301989 H 0.1201610000 0 O0_1 O 0.2404631543 1.6153727611 0.6471460174 O1 -0.3770620000 2 O1_1 O 0.2197636830 1.8050911005 0.6769943434 O1 -0.3770620000 2 C5_1 C 0.3427776783 2.1857084214 0.8118280499 C3 -0.1201610000 2 H4_1 H 0.2724933074 2.0914630829 0.7562830150 H 0.1201610000 0 H6_1 H 0.4122655213 2.2278816408 0.8594312338 H 0.1201610000 0 H5_1 H 0.3475619548 2.3174085059 0.8396622275 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_96 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9004438308 _cell_length_b 7.9837861434 _cell_length_c 19.5294225677 _cell_angle_alpha 80.8147457640 _cell_angle_beta 90.3349757835 _cell_angle_gamma 100.6775395416 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3528369106 0.3848487989 0.8225184213 S2 -0.0456008000 3 C8_0 C 0.4916558959 0.6057814907 0.8021476833 C3 0.4517458000 2 C11_0 C 0.5310435534 0.3760265494 0.9045872552 C3 0.0995224000 2 N0_0 N 0.4383503063 0.7107429742 0.7418576859 N -0.5066723000 2 C9_0 C 0.6763873387 0.6693331294 0.8574389152 C3 -0.4854364000 2 C1_0 C 0.5044360261 0.2087103661 0.9525414609 C4 -0.1639421000 3 C10_0 C 0.6935578770 0.5367022556 0.9150611627 C3 -0.1193350000 2 C2_0 C 0.2598648666 0.6776520579 0.6833430250 C3 0.4659746000 2 H0_0 H 0.5482294462 0.8408351763 0.7378612670 H 0.3325750000 0 C0_0 C 0.8345356179 0.8436455714 0.8549288707 C2 0.5043514000 1 H1_0 H 0.2322102510 0.1475466013 0.9661698466 H 0.0677642000 0 H2_0 H 0.6402271887 0.2308587695 1.0006011474 H 0.0677642000 0 H3_0 H 0.6220804989 0.1162462353 0.9288178162 H 0.0677642000 0 H8_0 H 0.8240530430 0.5616179601 0.9627315322 H 0.1201610000 0 C3_0 C 0.2470700122 0.8155844283 0.6269419943 C3 -0.3694294000 2 C7_0 C 0.0817650091 0.5115534403 0.6747261849 C3 -0.1393062000 2 N2_0 N 0.9705781505 0.9882807017 0.8525229993 N -0.4826460000 1 N1_0 N 0.4158047120 0.9907825454 0.6283508792 N 0.6580224000 2 C4_0 C 0.0686142685 0.7833476598 0.5663357406 C3 -0.0094750000 2 C6_0 C -0.0964910922 0.4831261875 0.6148669152 C3 -0.1201610000 2 H7_0 H 0.0811016756 0.4017372299 0.7155793413 H 0.1201610000 0 O0_0 O 0.5937300116 1.0267547949 0.6804222130 O1 -0.3770620000 2 O1_0 O 0.3862230514 1.1047682067 0.5781435572 O1 -0.3770620000 2 C5_0 C -0.1033363448 0.6194738658 0.5600161519 C3 -0.1201610000 2 H4_0 H 0.0719969333 0.8902412046 0.5242258286 H 0.1201610000 0 H6_0 H -0.2314088990 0.3526739659 0.6109307066 H 0.1201610000 0 H5_0 H -0.2413962937 0.5979998591 0.5127208525 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_97 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8652126124 _cell_length_b 36.6190757385 _cell_length_c 9.1771080537 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.2298938654 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0693796791 0.8871500221 0.8072714092 S2 -0.0456008000 3 C8_0 C -0.1242974133 0.8988217296 0.6165201205 C3 0.4517458000 2 C11_0 C -0.1242882546 0.9319558224 0.8558905751 C3 0.0995224000 2 N0_0 N -0.1404919140 0.8754050714 0.4961544723 N -0.5066723000 2 C9_0 C -0.1799358751 0.9365822324 0.5932901676 C3 -0.4854364000 2 C1_0 C -0.0969148541 0.9411676443 1.0184718794 C4 -0.1639421000 3 C10_0 C -0.1817575197 0.9549292708 0.7298764873 C3 -0.1193350000 2 C2_0 C -0.0085225925 0.8406248775 0.5015446726 C3 0.4659746000 2 H0_0 H -0.2699948194 0.8851374744 0.3791750513 H 0.3325750000 0 C0_0 C -0.2156771638 0.9538214473 0.4502986929 C2 0.5043514000 1 H1_0 H 0.2013750912 0.9453700860 1.1062157240 H 0.0677642000 0 H2_0 H -0.2184551115 0.9197195061 1.0660778840 H 0.0677642000 0 H3_0 H -0.2528364161 0.9665785001 1.0121576278 H 0.0677642000 0 H8_0 H -0.2222922908 0.9842363949 0.7334637398 H 0.1201610000 0 C3_0 C -0.0725776252 0.8213901520 0.3556510863 C3 -0.3694294000 2 C7_0 C 0.2022039017 0.8219633112 0.6482298691 C3 -0.1393062000 2 N2_0 N -0.2402091648 0.9674496417 0.3308454572 N -0.4826460000 1 N1_0 N -0.2799641247 0.8369629333 0.1990190247 N 0.6580224000 2 C4_0 C 0.0673357948 0.7856816529 0.3613843893 C3 -0.0094750000 2 C6_0 C 0.3383666777 0.7870256492 0.6501663017 C3 -0.1201610000 2 H7_0 H 0.2681023617 0.8355409101 0.7624702695 H 0.1201610000 0 O0_0 O -0.4141126058 0.8690296433 0.1877117956 O1 -0.3770620000 2 O1_0 O -0.3273151869 0.8188386448 0.0765109007 O1 -0.3770620000 2 C5_0 C 0.2688029676 0.7682306774 0.5064744887 C3 -0.1201610000 2 H4_0 H 0.0116137082 0.7725396417 0.2472536830 H 0.1201610000 0 H6_0 H 0.5072677321 0.7742430851 0.7663827499 H 0.1201610000 0 H5_0 H 0.3748887952 0.7405188976 0.5098149055 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_98 _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 15.7832071491 _cell_length_b 15.2154808677 _cell_length_c 4.9212137366 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6481472236 0.8699626109 0.0852753187 S2 -0.0456008000 3 C8_0 C -0.6864450491 0.9763183521 0.0997117684 C3 0.4517458000 2 C11_0 C -0.5762940068 0.8876809006 0.3475696529 C3 0.0995224000 2 N0_0 N -0.7489461254 1.0127884380 -0.0574770445 N -0.5066723000 2 C9_0 C -0.6439183089 1.0238064643 0.3031123151 C3 -0.4854364000 2 C1_0 C -0.5192669024 0.8160434137 0.4437427981 C4 -0.1639421000 3 C10_0 C -0.5817350240 0.9722552541 0.4411212396 C3 -0.1193350000 2 C2_0 C -0.8004473771 0.9779348759 -0.2540703909 C3 0.4659746000 2 H0_0 H -0.7623046152 1.0787301416 -0.0257569559 H 0.3325750000 0 C0_0 C -0.6627023883 1.1118138666 0.3678216203 C2 0.5043514000 1 H1_0 H -0.5554214044 0.7600914324 0.5240957600 H 0.0677642000 0 H2_0 H -0.4784744975 0.8412227527 0.6062729351 H 0.0677642000 0 H3_0 H -0.4787777289 0.7912833619 0.2790447972 H 0.0677642000 0 H8_0 H -0.5425834757 0.9978367494 0.6051506030 H 0.1201610000 0 C3_0 C -0.8582080085 1.0334335949 -0.4002522875 C3 -0.3694294000 2 C7_0 C -0.7998242387 0.8880934819 -0.3256827259 C3 -0.1393062000 2 N2_0 N -0.6785045585 1.1849605084 0.4230637652 N -0.4826460000 1 N1_0 N -0.8672817363 1.1255109100 -0.3432830766 N 0.6580224000 2 C4_0 C -0.9093561079 0.9991903201 -0.6090430197 C3 -0.0094750000 2 C6_0 C -0.8506744869 0.8557627725 -0.5317099952 C3 -0.1201610000 2 H7_0 H -0.7601292102 0.8417880084 -0.2160824251 H 0.1201610000 0 O0_0 O -0.9141341838 1.1711362450 -0.4909681371 O1 -0.3770620000 2 O1_0 O -0.8284624440 1.1583879111 -0.1423880376 O1 -0.3770620000 2 C5_0 C -0.9059492247 0.9110749151 -0.6760646920 C3 -0.1201610000 2 H4_0 H -0.9510285808 1.0445458068 -0.7156651991 H 0.1201610000 0 H6_0 H -0.8467786819 0.7861293622 -0.5815798109 H 0.1201610000 0 H5_0 H -0.9453206148 0.8848051664 -0.8386568390 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_99 _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 3.9628971936 _cell_length_b 7.2150750688 _cell_length_c 82.0249921862 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9281422742 0.0547927438 0.9560176646 S2 -0.0456008000 3 C8_0 C 0.7760443910 0.2722394226 0.9511684366 C3 0.4517458000 2 C11_0 C 0.7963929303 0.0725269997 0.9761772859 C3 0.0995224000 2 N0_0 N 0.7998601782 0.3624383744 0.9365202087 N -0.5066723000 2 C9_0 C 0.6200420821 0.3533305955 0.9647902813 C3 -0.4854364000 2 C1_0 C 0.8631558031 -0.0789501558 0.9880886906 C4 -0.1639421000 3 C10_0 C 0.6368347701 0.2378739767 0.9788865655 C3 -0.1193350000 2 C2_0 C 0.9393304508 0.3131410268 0.9218722823 C3 0.4659746000 2 H0_0 H 0.7010651496 0.4956718277 0.9360379424 H 0.3325750000 0 C0_0 C 0.4569421597 0.5262936031 0.9640365076 C2 0.5043514000 1 H1_0 H 0.7700192718 -0.2126322581 0.9835969165 H 0.0677642000 0 H2_0 H 0.7367364977 -0.0477302285 0.9996798392 H 0.0677642000 0 H3_0 H 1.1344355850 -0.0953496009 0.9904248427 H 0.0677642000 0 H8_0 H 0.5294431105 0.2762910121 0.9906097787 H 0.1201610000 0 C3_0 C 0.9303623346 0.4407304873 0.9084420865 C3 -0.3694294000 2 C7_0 C 1.0952341553 0.1399440999 0.9190169306 C3 -0.1393062000 2 N2_0 N 0.3167777166 0.6688903141 0.9630477552 N -0.4826460000 1 N1_0 N 0.7695665463 0.6184527455 0.9094202712 N 0.6580224000 2 C4_0 C 1.0736419740 0.3934834143 0.8933324202 C3 -0.0094750000 2 C6_0 C 1.2364723825 0.0965254149 0.9040513120 C3 -0.1201610000 2 H7_0 H 1.1062755774 0.0366349777 0.9286523729 H 0.1201610000 0 O0_0 O 0.7588873615 0.7189092990 0.8970467883 O1 -0.3770620000 2 O1_0 O 0.6368991147 0.6704351201 0.9227363607 O1 -0.3770620000 2 C5_0 C 1.2270488031 0.2236357339 0.8910774875 C3 -0.1201610000 2 H4_0 H 1.0609103232 0.4939582016 0.8834836342 H 0.1201610000 0 H6_0 H 1.3584027217 -0.0377908851 0.9025036371 H 0.1201610000 0 H5_0 H 1.3395873242 0.1901816261 0.8793367453 H 0.1201610000 0 H5_1 H 0.8382491225 -0.0384886806 0.8729049541 H 0.1201610000 0 C5_1 C 0.7278053678 -0.0723868401 0.8611276272 C3 -0.1201610000 2 C4_1 C 0.5737123429 -0.2420464293 0.8588762295 C3 -0.0094750000 2 C6_1 C 0.7405349051 0.0540216098 0.8481064597 C3 -0.1201610000 2 C3_1 C 0.4330974642 -0.2898649102 0.8437211933 C3 -0.3694294000 2 H4_1 H 0.5584598018 -0.3419417688 0.8687617506 H 0.1201610000 0 C7_1 C 0.6023681026 0.0099539413 0.8330896082 C3 -0.1393062000 2 H6_1 H 0.8626523187 0.1882840098 0.8496592674 H 0.1201610000 0 N1_1 N 0.2715596311 -0.4673488792 0.8427388481 N 0.6580224000 2 C2_1 C 0.4461502292 -0.1631591705 0.8302328323 C3 0.4659746000 2 H7_1 H 0.6157391093 0.1127335155 0.8234170473 H 0.1201610000 0 O0_1 O 0.1397840191 -0.5194026094 0.8294003772 O1 -0.3770620000 2 O1_1 O 0.2592689508 -0.5675766981 0.8551231861 O1 -0.3770620000 2 N0_1 N 0.3101666484 -0.2131750545 0.8155285452 N -0.5066723000 2 C8_1 C 0.2950410193 -0.1250165327 0.8007539744 C3 0.4517458000 2 H0_1 H 0.2087800649 -0.3458061599 0.8160519056 H 0.3325750000 0 S0_1 S 0.4531289760 0.0910013513 0.7958312516 S2 -0.0456008000 3 C9_1 C 0.1455748880 -0.2075715927 0.7870335539 C3 -0.4854364000 2 C11_1 C 0.3339068711 0.0700944881 0.7755093205 C3 0.0995224000 2 C0_1 C -0.0147441737 -0.3814118697 0.7875841636 C2 0.5043514000 1 C10_1 C 0.1721860791 -0.0945503489 0.7728349734 C3 -0.1193350000 2 C1_1 C 0.4141564049 0.2171460200 0.7633567119 C4 -0.1639421000 3 N2_1 N -0.1517442592 -0.5251485941 0.7882722878 N -0.4826460000 1 H8_1 H 0.0729073390 -0.1352336448 0.7610139824 H 0.1201610000 0 H1_1 H 0.6838616035 0.2512605224 0.7634957109 H 0.0677642000 0 H2_1 H 0.2777375933 0.3465817964 0.7659177557 H 0.0677642000 0 H3_1 H 0.3470379499 0.1680148583 0.7511065714 H 0.0677642000 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 3.9263234388 _cell_length_b 19.6142856937 _cell_length_c 31.0482328075 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.0378838203 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2023517477 0.1494842987 -0.4185961655 S2 -0.0456008000 3 C8_0 C -0.0572056928 0.1702174353 -0.4720531898 C3 0.4517458000 2 C11_0 C -0.0232079663 0.0684097019 -0.4237564326 C3 0.0995224000 2 N0_0 N -0.1152742908 0.2296213279 -0.4932779942 N -0.5066723000 2 C9_0 C 0.1324355137 0.1158399618 -0.4928411665 C3 -0.4854364000 2 C1_0 C -0.0617443316 0.0201467615 -0.3864059099 C4 -0.1639421000 3 C10_0 C 0.1460280621 0.0584748669 -0.4648153423 C3 -0.1193350000 2 C2_0 C -0.2942218816 0.2874079298 -0.4798309521 C3 0.4659746000 2 H0_0 H -0.0152355855 0.2324804007 -0.5259628756 H 0.3325750000 0 C0_0 C 0.2994612827 0.1195579760 -0.5359796731 C2 0.5043514000 1 H1_0 H 0.0307647125 0.0431280414 -0.3579088124 H 0.0677642000 0 H2_0 H 0.0863055382 -0.0262884022 -0.3956975013 H 0.0677642000 0 H3_0 H -0.3319885701 0.0055674261 -0.3770448540 H 0.0677642000 0 H8_0 H 0.2786810919 0.0112590854 -0.4748076814 H 0.1201610000 0 C3_0 C -0.3137296965 0.3427651040 -0.5096268647 C3 -0.3694294000 2 C7_0 C -0.4646751989 0.2968134059 -0.4370045435 C3 -0.1393062000 2 N2_0 N 0.4446943421 0.1237257766 -0.5715104058 N -0.4826460000 1 N1_0 N -0.1350301823 0.3424518613 -0.5530855149 N 0.6580224000 2 C4_0 C -0.5027765810 0.4019590156 -0.4966303934 C3 -0.0094750000 2 C6_0 C -0.6482308592 0.3555381626 -0.4248585725 C3 -0.1201610000 2 H7_0 H -0.4529601453 0.2575342316 -0.4125644125 H 0.1201610000 0 O0_0 O -0.1339253001 0.3954349484 -0.5754577411 O1 -0.3770620000 2 O1_0 O 0.0220352111 0.2891666931 -0.5678913670 O1 -0.3770620000 2 C5_0 C -0.6709013185 0.4086221727 -0.4547918191 C3 -0.1201610000 2 H4_0 H -0.5125779811 0.4416741807 -0.5208703859 H 0.1201610000 0 H6_0 H -0.7775568130 0.3600629175 -0.3915552825 H 0.1201610000 0 H5_0 H -0.8206203512 0.4542581755 -0.4452324603 H 0.1201610000 0 N2_1 N -0.6434884519 0.1193431389 -0.3194302243 N -0.4826460000 1 C0_1 C -0.5833230690 0.1130866830 -0.2837070232 C2 0.5043514000 1 C9_1 C -0.5133274846 0.1078732811 -0.2405573616 C3 -0.4854364000 2 C8_1 C -0.3695319248 0.1618143476 -0.2193593963 C3 0.4517458000 2 C10_1 C -0.5834780002 0.0495375955 -0.2132407540 C3 -0.1193350000 2 S0_1 S -0.3319980302 0.1393575045 -0.1665214417 S2 -0.0456008000 3 N0_1 N -0.2704038780 0.2219925212 -0.2398317662 N -0.5066723000 2 C11_1 C -0.4974638859 0.0582768016 -0.1723464620 C3 0.0995224000 2 H8_1 H -0.7004721468 0.0031141091 -0.2235391965 H 0.1201610000 0 C2_1 C -0.1225547687 0.2795712695 -0.2257751686 C3 0.4659746000 2 H0_1 H -0.3017745020 0.2258510983 -0.2724019711 H 0.3325750000 0 C1_1 C -0.5274711119 0.0090578449 -0.1354997087 C4 -0.1639421000 3 C3_1 C -0.0334090062 0.3349723839 -0.2553892336 C3 -0.3694294000 2 C7_1 C -0.0498786017 0.2884646338 -0.1827381730 C3 -0.1393062000 2 H1_1 H -0.6450144440 -0.0383572845 -0.1449765174 H 0.0677642000 0 H2_1 H -0.6838028398 0.0301324673 -0.1064553173 H 0.0677642000 0 H3_1 H -0.2737115044 -0.0033235374 -0.1266344033 H 0.0677642000 0 N1_1 N -0.1013056664 0.3340880326 -0.2995191127 N 0.6580224000 2 C4_1 C 0.1218097409 0.3943175494 -0.2417219295 C3 -0.0094750000 2 C6_1 C 0.1026702588 0.3473306051 -0.1699564512 C3 -0.1201610000 2 H7_1 H -0.1149174932 0.2487968205 -0.1585523720 H 0.1201610000 0 O0_1 O -0.0194677730 0.3848661611 -0.3230643431 O1 -0.3770620000 2 O1_1 O -0.2448359166 0.2826851180 -0.3139246463 O1 -0.3770620000 2 C5_1 C 0.1905225451 0.4008662096 -0.1995459614 C3 -0.1201610000 2 H4_1 H 0.1866489247 0.4344576862 -0.2656169946 H 0.1201610000 0 H6_1 H 0.1556445978 0.3516849633 -0.1365028903 H 0.1201610000 0 H5_1 H 0.3136295067 0.4468004887 -0.1895009398 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_101 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.1326209931 _cell_length_b 3.9115901797 _cell_length_c 30.8289710753 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.7156731669 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8223840370 0.5389892103 0.5731374169 S2 -0.0456008000 3 C8_0 C -0.7993034182 0.4237137727 0.5246095053 C3 0.4517458000 2 C11_0 C -0.9058247576 0.3948791689 0.5535206766 C3 0.0995224000 2 N0_0 N -0.7374054570 0.4754915927 0.5144711885 N -0.5066723000 2 C9_0 C -0.8547711861 0.2706944817 0.4945624110 C3 -0.4854364000 2 C1_0 C -0.9565269407 0.4211611227 0.5816136243 C4 -0.1639421000 3 C10_0 C -0.9147828117 0.2607941423 0.5115756199 C3 -0.1193350000 2 C2_0 C -0.6780772740 0.6246957747 0.5379114039 C3 0.4659746000 2 H0_0 H -0.7334982266 0.4035543964 0.4827598773 H 0.3325750000 0 C0_0 C -0.8507123098 0.1337938791 0.4530449066 C2 0.5043514000 1 H1_0 H -0.9646970800 0.6872703119 0.5904167967 H 0.0677642000 0 H2_0 H -0.9389843765 0.2807723297 0.6131057541 H 0.0677642000 0 H3_0 H -1.0057634049 0.3152025249 0.5634621506 H 0.0677642000 0 H8_0 H -0.9630314006 0.1568924427 0.4927005461 H 0.1201610000 0 C3_0 C -0.6219235829 0.6700855083 0.5171747069 C3 -0.3694294000 2 C7_0 C -0.6684679397 0.7419763869 0.5823093178 C3 -0.1393062000 2 N2_0 N -0.8472579773 0.0116087610 0.4189294907 N -0.4826460000 1 N1_0 N -0.6247557076 0.5670173359 0.4720866279 N 0.6580224000 2 C4_0 C -0.5604630597 0.8188041394 0.5407547260 C3 -0.0094750000 2 C6_0 C -0.6077255735 0.8926199075 0.6047262852 C3 -0.1201610000 2 H7_0 H -0.7088389468 0.7122346172 0.5999857392 H 0.1201610000 0 O0_0 O -0.6767580779 0.4075912165 0.4500809215 O1 -0.3770620000 2 O1_0 O -0.5756922838 0.6350862046 0.4553191183 O1 -0.3770620000 2 C5_0 C -0.5529759350 0.9294091093 0.5841478337 C3 -0.1201610000 2 H4_0 H -0.5187475495 0.8412891789 0.5241839915 H 0.1201610000 0 H6_0 H -0.6030680713 0.9832716571 0.6387340140 H 0.1201610000 0 H5_0 H -0.5050152745 1.0447094190 0.6017856077 H 0.1201610000 0 N2_1 N -0.8581031754 0.8817742726 0.6614142661 N -0.4826460000 1 C0_1 C -0.8604247106 0.9688458975 0.6973917402 C2 0.5043514000 1 C9_1 C -0.8619062012 1.0669837018 0.7410739343 C3 -0.4854364000 2 C8_1 C -0.8070797568 1.2336213740 0.7700338336 C3 0.4517458000 2 C10_1 C -0.9166658301 0.9936881039 0.7617564028 C3 -0.1193350000 2 S0_1 S -0.8242186361 1.2871002751 0.8219735247 S2 -0.0456008000 3 N0_1 N -0.7493335481 1.3298759962 0.7569355136 N -0.5066723000 2 C11_1 C -0.9043495869 1.0967257995 0.8053504677 C3 0.0995224000 2 H8_1 H -0.9631396257 0.8617586899 0.7447849553 H 0.1201610000 0 C2_1 C -0.6911493262 1.4966460025 0.7788224479 C3 0.4659746000 2 H0_1 H -0.7469323182 1.2646891322 0.7246871479 H 0.3325750000 0 C1_1 C -0.9489529138 1.0521139267 0.8372520044 C4 -0.1639421000 3 C3_1 C -0.6360489899 1.5455536098 0.7572350815 C3 -0.3694294000 2 C7_1 C -0.6814256833 1.6260403027 0.8226838103 C3 -0.1393062000 2 H1_1 H -0.9625422834 1.2975286109 0.8501479816 H 0.0677642000 0 H2_1 H -0.9233392241 0.8981214556 0.8662435732 H 0.0677642000 0 H3_1 H -0.9963643470 0.9225264016 0.8202379326 H 0.0677642000 0 N1_1 N -0.6375037763 1.4130880997 0.7136017280 N 0.6580224000 2 C4_1 C -0.5760606152 1.7167160609 0.7791064218 C3 -0.0094750000 2 C6_1 C -0.6220698101 1.7958028462 0.8435566011 C3 -0.1201610000 2 H7_1 H -0.7212228234 1.5958800984 0.8408345153 H 0.1201610000 0 O0_1 O -0.6910811830 1.2670837254 0.6913985894 O1 -0.3770620000 2 O1_1 O -0.5855209815 1.4399056911 0.6984543680 O1 -0.3770620000 2 C5_1 C -0.5687965287 1.8427375036 0.8218021993 C3 -0.1201610000 2 H4_1 H -0.5355835435 1.7473247183 0.7615305497 H 0.1201610000 0 H6_1 H -0.6170236000 1.8914252232 0.8774264943 H 0.1201610000 0 H5_1 H -0.5222567402 1.9777637802 0.8380421361 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_102 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.3102327293 _cell_length_b 3.8625075135 _cell_length_c 15.1887450359 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.1989960418 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9118118152 0.3176252140 -0.6190922666 S2 -0.0456008000 3 C8_0 C -0.9008504991 0.2061389686 -0.7215079747 C3 0.4517458000 2 C11_0 C -0.9528244656 0.1785316770 -0.6486086767 C3 0.0995224000 2 N0_0 N -0.8704677122 0.2750644038 -0.7490589172 N -0.5066723000 2 C9_0 C -0.9283902411 0.0648644734 -0.7764139230 C3 -0.4854364000 2 C1_0 C -0.9770493549 0.1891999839 -0.5830935092 C4 -0.1639421000 3 C10_0 C -0.9577830646 0.0535123827 -0.7337738182 C3 -0.1193350000 2 C2_0 C -0.8402790800 0.3495342080 -0.6981901902 C3 0.4659746000 2 H0_0 H -0.8698687701 0.3096902193 -0.8162572440 H 0.3325750000 0 C0_0 C -0.9268388219 -0.0621316808 -0.8626750231 C2 0.5043514000 1 H1_0 H -0.9826955071 0.4553846830 -0.5645803989 H 0.0677642000 0 H2_0 H -0.9668123915 0.0533921428 -0.5216366010 H 0.0677642000 0 H3_0 H -1.0005945116 0.0636307605 -0.6115081604 H 0.0677642000 0 H8_0 H -0.9815004857 -0.0539299874 -0.7649995568 H 0.1201610000 0 C3_0 C -0.8134565657 0.5046920010 -0.7367456512 C3 -0.3694294000 2 C7_0 C -0.8341444500 0.2764865548 -0.6062325431 C3 -0.1393062000 2 N2_0 N -0.9258069504 -0.1756858103 -0.9337658568 N -0.4826460000 1 N1_0 N -0.8163337976 0.5878641004 -0.8296491334 N 0.6580224000 2 C4_0 C -0.7829786619 0.5876223934 -0.6838234604 C3 -0.0094750000 2 C6_0 C -0.8038955670 0.3583112823 -0.5554539957 C3 -0.1201610000 2 H7_0 H -0.8530368422 0.1428978474 -0.5744648724 H 0.1201610000 0 O0_0 O -0.7936478315 0.7596310814 -0.8571252581 O1 -0.3770620000 2 O1_0 O -0.8416817730 0.4840564679 -0.8817230017 O1 -0.3770620000 2 C5_0 C -0.7781427202 0.5178191727 -0.5938138244 C3 -0.1201610000 2 H4_0 H -0.7634482231 0.7080009991 -0.7158080743 H 0.1201610000 0 H6_0 H -0.8004814627 0.2958987942 -0.4848797397 H 0.1201610000 0 H5_0 H -0.7544195157 0.5867315812 -0.5542068755 H 0.1201610000 0 H4_1 H -0.7335706357 0.1251007103 -0.4614726890 H 0.1201610000 0 C4_1 C -0.7146148405 0.0953041363 -0.4034673680 C3 -0.0094750000 2 C3_1 C -0.6840520117 -0.0594876350 -0.4158550262 C3 -0.3694294000 2 C5_1 C -0.7202919667 0.2024477345 -0.3202183400 C3 -0.1201610000 2 N1_1 N -0.6808916072 -0.1679558140 -0.5046090632 N 0.6580224000 2 C2_1 C -0.6579773233 -0.1089205886 -0.3420699284 C3 0.4659746000 2 C6_1 C -0.6952750910 0.1489940547 -0.2470783621 C3 -0.1201610000 2 H5_1 H -0.7439494849 0.3256532527 -0.3120578723 H 0.1201610000 0 O0_1 O -0.6546498977 -0.3254918509 -0.5193979646 O1 -0.3770620000 2 O1_1 O -0.7043274058 -0.1088695986 -0.5658302253 O1 -0.3770620000 2 N0_1 N -0.6280795817 -0.2528333341 -0.3557597770 N -0.5066723000 2 C7_1 C -0.6650075738 -0.0035443653 -0.2576106344 C3 -0.1393062000 2 H6_1 H -0.6994368648 0.2267597720 -0.1805788982 H 0.1201610000 0 C8_1 C -0.5984719493 -0.3010333174 -0.3005017919 C3 0.4517458000 2 H0_1 H -0.6284244700 -0.3225790125 -0.4219064733 H 0.3325750000 0 H7_1 H -0.6468881638 -0.0478082474 -0.1984542903 H 0.1201610000 0 S0_1 S -0.5889886763 -0.1822621743 -0.1901389886 S2 -0.0456008000 3 C9_1 C -0.5704449003 -0.4527080423 -0.3304640709 C3 -0.4854364000 2 C11_1 C -0.5477929237 -0.3247715037 -0.1837201109 C3 0.0995224000 2 C0_1 C -0.5716066468 -0.5857031817 -0.4170963881 C2 0.5043514000 1 C10_1 C -0.5418986164 -0.4616072403 -0.2631387059 C3 -0.1193350000 2 C1_1 C -0.5241015800 -0.2946661259 -0.0992989939 C4 -0.1639421000 3 N2_1 N -0.5734722287 -0.6996163397 -0.4891596026 N -0.4826460000 1 H8_1 H -0.5179109720 -0.5712921387 -0.2734387345 H 0.1201610000 0 H1_1 H -0.5190091669 -0.0234821377 -0.0802468542 H 0.0677642000 0 H2_1 H -0.5002554688 -0.4198347119 -0.1072693003 H 0.0677642000 0 H3_1 H -0.5343939849 -0.4201587805 -0.0442221690 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_103 _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 15.2102104651 _cell_length_b 3.8654110794 _cell_length_c 39.9084172770 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5014978467 0.5687350528 0.2444673136 S2 -0.0456008000 3 C8_0 C -0.6082499472 0.4516633284 0.2350061654 C3 0.4517458000 2 C11_0 C -0.5107458742 0.4264479136 0.2856553037 C3 0.0995224000 2 N0_0 N -0.6522060244 0.5001918652 0.2054022163 N -0.5066723000 2 C9_0 C -0.6488853398 0.3008769609 0.2630402285 C3 -0.4854364000 2 C1_0 C -0.4352322194 0.4541064464 0.3092960529 C4 -0.1639421000 3 C10_0 C -0.5924318793 0.2912970536 0.2915756373 C3 -0.1193350000 2 C2_0 C -0.6271525453 0.6435763909 0.1755051035 C3 0.4659746000 2 H0_0 H -0.7181663143 0.4310565771 0.2050588545 H 0.3325750000 0 C0_0 C -0.7350308989 0.1686555160 0.2618802526 C2 0.5043514000 1 H1_0 H -0.4523984535 0.3297650669 0.3331547679 H 0.0677642000 0 H2_0 H -0.4174580888 0.7244879183 0.3143549882 H 0.0677642000 0 H3_0 H -0.3766814489 0.3265001250 0.2989739890 H 0.0677642000 0 H8_0 H -0.6118661651 0.1825801649 0.3155842310 H 0.1201610000 0 C3_0 C -0.6909232483 0.6930414606 0.1494162147 C3 -0.3694294000 2 C7_0 C -0.5401092229 0.7484352998 0.1684855272 C3 -0.1393062000 2 N2_0 N -0.8063139357 0.0550889087 0.2600183655 N -0.4826460000 1 N1_0 N -0.7807770702 0.5849226246 0.1525565558 N 0.6580224000 2 C4_0 C -0.6669087086 0.8474711843 0.1188596483 C3 -0.0094750000 2 C6_0 C -0.5180519516 0.9004798431 0.1382196967 C3 -0.1201610000 2 H7_0 H -0.4879420945 0.7042065727 0.1866242081 H 0.1201610000 0 O0_0 O -0.8329700712 0.6435592086 0.1290897025 O1 -0.3770620000 2 O1_0 O -0.8055630482 0.4281395594 0.1788117522 O1 -0.3770620000 2 C5_0 C -0.5815888151 0.9540824369 0.1131945529 C3 -0.1201610000 2 H4_0 H -0.7176332221 0.8774398256 0.0998978857 H 0.1201610000 0 H6_0 H -0.4500406514 0.9778593466 0.1340678995 H 0.1201610000 0 H5_0 H -0.5644322904 1.0769724980 0.0895381450 H 0.1201610000 0 H8_1 H -0.5727219042 0.6902402099 0.3520892437 H 0.1201610000 0 C10_1 C -0.5950021073 0.7988543984 0.3757406232 C3 -0.1193350000 2 C9_1 C -0.5412982937 0.8117480739 0.4051161950 C3 -0.4854364000 2 C11_1 C -0.6782060960 0.9236976472 0.3806420628 C3 0.0995224000 2 C0_1 C -0.4544309981 0.6863189797 0.4066564408 C2 0.5043514000 1 C8_1 C -0.5857750327 0.9535338016 0.4326073626 C3 0.4517458000 2 S0_1 S -0.6922260138 1.0639736722 0.4216017884 S2 -0.0456008000 3 C1_1 C -0.7527539432 0.9338510352 0.3564052816 C4 -0.1639421000 3 N2_1 N -0.3828843065 0.5744562509 0.4076627421 N -0.4826460000 1 N0_1 N -0.5468023703 1.0232805542 0.4629654138 N -0.5066723000 2 H1_1 H -0.8103360442 0.7989764036 0.3666772116 H 0.0677642000 0 H2_1 H -0.7732355935 1.1997351384 0.3506414340 H 0.0677642000 0 H3_1 H -0.7333098007 0.8072284378 0.3329213863 H 0.0677642000 0 C2_1 C -0.5860935481 1.0990865348 0.4931311839 C3 0.4659746000 2 H0_1 H -0.4794246587 1.0564851526 0.4635752709 H 0.3325750000 0 C3_1 C -0.5372063049 1.2533742519 0.5199245466 C3 -0.3694294000 2 C7_1 C -0.6757106152 1.0283756283 0.4992826792 C3 -0.1393062000 2 N1_1 N -0.4453769460 1.3341550565 0.5170428359 N 0.6580224000 2 C4_1 C -0.5783861149 1.3375903542 0.5503892712 C3 -0.0094750000 2 C6_1 C -0.7148429185 1.1115162853 0.5295160137 C3 -0.1201610000 2 H7_1 H -0.7148062145 0.8955238868 0.4804231726 H 0.1201610000 0 O0_1 O -0.4091053413 1.5052476935 0.5396958643 O1 -0.3770620000 2 O1_1 O -0.4031162438 1.2288845824 0.4917223216 O1 -0.3770620000 2 C5_1 C -0.6665466338 1.2700214101 0.5552442880 C3 -0.1201610000 2 H4_1 H -0.5388502828 1.4570569352 0.5699002106 H 0.1201610000 0 H6_1 H -0.7841293224 1.0509224514 0.5329374475 H 0.1201610000 0 H5_1 H -0.6970041469 1.3398344857 0.5789605639 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_104 _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 19.8373287721 _cell_length_b 3.8623803664 _cell_length_c 31.4584926004 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.5222665785 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3217604268 0.7023843013 0.8050605413 S2 -0.0456008000 3 C8_0 C -0.3038694259 0.6851044216 0.8565912468 C3 0.4517458000 2 C11_0 C -0.4032850437 0.5240776436 0.8220536813 C3 0.0995224000 2 N0_0 N -0.2446615609 0.7868093907 0.8692759205 N -0.5066723000 2 C9_0 C -0.3596632989 0.5423254491 0.8858492611 C3 -0.4854364000 2 C1_0 C -0.4499024291 0.4595898884 0.7911160781 C4 -0.1639421000 3 C10_0 C -0.4154857796 0.4533563942 0.8655226333 C3 -0.1193350000 2 C2_0 C -0.1859930373 0.9442071970 0.8474505846 C3 0.4659746000 2 H0_0 H -0.2417930743 0.7400639234 0.9013819928 H 0.3325750000 0 C0_0 C -0.3589536586 0.4898883115 0.9300217941 C2 0.5043514000 1 H1_0 H -0.4969341994 0.3321913892 0.8083583936 H 0.0677642000 0 H2_0 H -0.4253189371 0.2942955994 0.7640028239 H 0.0677642000 0 H3_0 H -0.4645601400 0.7009131238 0.7769035797 H 0.0677642000 0 H8_0 H -0.4629778363 0.3367779523 0.8827673868 H 0.1201610000 0 C3_0 C -0.1309494570 1.0180919653 0.8695919365 C3 -0.3694294000 2 C7_0 C -0.1759677488 1.0426301802 0.8033718001 C3 -0.1393062000 2 N2_0 N -0.3575190739 0.4455198538 0.9666742363 N -0.4826460000 1 N1_0 N -0.1336126034 0.9283168820 0.9141654856 N 0.6580224000 2 C4_0 C -0.0704246955 1.1802618595 0.8477736980 C3 -0.0094750000 2 C6_0 C -0.1159690002 1.2026575223 0.7825608963 C3 -0.1201610000 2 H7_0 H -0.2158740661 0.9950435402 0.7848893743 H 0.1201610000 0 O0_0 O -0.1861320148 0.7741641623 0.9353947171 O1 -0.3770620000 2 O1_0 O -0.0837643882 1.0013474296 0.9312151724 O1 -0.3770620000 2 C5_0 C -0.0625192260 1.2720252898 0.8046811235 C3 -0.1201610000 2 H4_0 H -0.0302023244 1.2315595354 0.8658762857 H 0.1201610000 0 H6_0 H -0.1112982930 1.2768378550 0.7486510929 H 0.1201610000 0 H5_0 H -0.0154665103 1.4005271499 0.7887231986 H 0.1201610000 0 N2_1 N -0.3520767212 0.8463361647 0.7130319943 N -0.4826460000 1 C0_1 C -0.3559210111 0.9202181480 0.6774743321 C2 0.5043514000 1 C9_1 C -0.3594628974 1.0092460657 0.6346202026 C3 -0.4854364000 2 C8_1 C -0.3042540402 1.1606607608 0.6057159561 C3 0.4517458000 2 C10_1 C -0.4182683571 0.9579584806 0.6155491342 C3 -0.1193350000 2 S0_1 S -0.3263614530 1.2319402132 0.5560345492 S2 -0.0456008000 3 N0_1 N -0.2437129599 1.2486974462 0.6177119478 N -0.5066723000 2 C11_1 C -0.4087060409 1.0659850055 0.5733496995 C3 0.0995224000 2 H8_1 H -0.4656367124 0.8389201834 0.6326831569 H 0.1201610000 0 C2_1 C -0.1840484904 1.3883974358 0.5944685944 C3 0.4659746000 2 H0_1 H -0.2417112537 1.2226308868 0.6502479996 H 0.3325750000 0 C1_1 C -0.4576927333 1.0478725719 0.5431237413 C4 -0.1639421000 3 C3_1 C -0.1306243739 1.4984568188 0.6161976677 C3 -0.3694294000 2 C7_1 C -0.1715463973 1.4313051777 0.5489811231 C3 -0.1393062000 2 H1_1 H -0.5051720400 0.9176843676 0.5591447748 H 0.0677642000 0 H2_1 H -0.4352076336 0.9031020318 0.5136575845 H 0.0677642000 0 H3_1 H -0.4712101610 1.3060838863 0.5327962545 H 0.0677642000 0 N1_1 N -0.1357879990 1.4641191900 0.6622270050 N 0.6580224000 2 C4_1 C -0.0696870747 1.6460606221 0.5927635057 C3 -0.0094750000 2 C6_1 C -0.1109453521 1.5754962764 0.5265448315 C3 -0.1201610000 2 H7_1 H -0.2088247866 1.3412002181 0.5303949263 H 0.1201610000 0 O0_1 O -0.1869416697 1.3073621696 0.6845023359 O1 -0.3770620000 2 O1_1 O -0.0895001267 1.5877239738 0.6793257185 O1 -0.3770620000 2 C5_1 C -0.0594982420 1.6853860934 0.5483389022 C3 -0.1201610000 2 H4_1 H -0.0307760722 1.7277265328 0.6105540905 H 0.1201610000 0 H6_1 H -0.1037239367 1.6016963103 0.4914478902 H 0.1201610000 0 H5_1 H -0.0117730070 1.7988303439 0.5308819573 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_105 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.4510861817 _cell_length_b 3.8700746688 _cell_length_c 15.1682678141 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.6799761575 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4187633725 0.4447015898 0.7906958375 S2 -0.0456008000 3 C8_0 C 0.4237581951 0.5602597603 0.8968582546 C3 0.4517458000 2 C11_0 C 0.3982691946 0.5805168281 0.8044659499 C3 0.0995224000 2 N0_0 N 0.4387355017 0.5195530452 0.9368508725 N -0.5066723000 2 C9_0 C 0.4098802941 0.7056540538 0.9408064347 C3 -0.4854364000 2 C1_0 C 0.3863572802 0.5500253924 0.7310898041 C4 -0.1639421000 3 C10_0 C 0.3955407947 0.7125175399 0.8871875029 C3 -0.1193350000 2 C2_0 C 0.4535667773 0.3817349119 0.9078087369 C3 0.4659746000 2 H0_0 H 0.4393751885 0.6003747071 1.0019384914 H 0.3325750000 0 C0_0 C 0.4104544845 0.8352836073 1.0273552489 C2 0.5043514000 1 H1_0 H 0.3843530963 0.2797458192 0.7119446200 H 0.0677642000 0 H2_0 H 0.3910501227 0.6868165655 0.6721473479 H 0.0677642000 0 H3_0 H 0.3743239386 0.6612246923 0.7515694095 H 0.0677642000 0 H8_0 H 0.3835954733 0.8131144610 0.9101624779 H 0.1201610000 0 C3_0 C 0.4672294098 0.3583261055 0.9667101691 C3 -0.3694294000 2 C7_0 C 0.4563720675 0.2570088186 0.8211803188 C3 -0.1393062000 2 N2_0 N 0.4111784151 0.9474002543 1.0989471514 N -0.4826460000 1 N1_0 N 0.4662915272 0.4774381959 1.0563495031 N 0.6580224000 2 C4_0 C 0.4825380191 0.2192064220 0.9379251015 C3 -0.0094750000 2 C6_0 C 0.4715069323 0.1161874052 0.7947313577 C3 -0.1201610000 2 H7_0 H 0.4466622114 0.2737776827 0.7726946686 H 0.1201610000 0 O0_0 O 0.4784451084 0.4339480295 1.1047541716 O1 -0.3770620000 2 O1_0 O 0.4531941676 0.6273247870 1.0845651974 O1 -0.3770620000 2 C5_0 C 0.4847819063 0.0966092244 0.8530460142 C3 -0.1201610000 2 H4_0 H 0.4925509712 0.2157702094 0.9847176746 H 0.1201610000 0 H6_0 H 0.4729694111 0.0234399661 0.7271861591 H 0.1201610000 0 H5_0 H 0.4967222331 -0.0123241848 0.8325118604 H 0.1201610000 0 H8_1 H 0.3650775893 0.1817551832 0.8649221456 H 0.1201610000 0 C10_1 C 0.3531444069 0.2834763773 0.8877415651 C3 -0.1193350000 2 C9_1 C 0.3388088608 0.2902518618 0.8340947192 C3 -0.4854364000 2 C11_1 C 0.3504179085 0.4169551983 0.9703172199 C3 0.0995224000 2 C0_1 C 0.3382262147 0.1612315841 0.7474946163 C2 0.5043514000 1 C8_1 C 0.3249533322 0.4373611595 0.8778365444 C3 0.4517458000 2 S0_1 S 0.3299432826 0.5541967594 0.9839134985 S2 -0.0456008000 3 C1_1 C 0.3623176941 0.4475583548 1.0437492038 C4 -0.1639421000 3 N2_1 N 0.3374721801 0.0501131949 0.6758134830 N -0.4826460000 1 N0_1 N 0.3100798350 0.4846339916 0.8371970346 N -0.5066723000 2 H1_1 H 0.3743423131 0.3354911679 1.0234479701 H 0.0677642000 0 H2_1 H 0.3643525611 0.7179460787 1.0627089244 H 0.0677642000 0 H3_1 H 0.3575905322 0.3116762691 1.1027561856 H 0.0677642000 0 C2_1 C 0.2953366556 0.6263159277 0.8662752129 C3 0.4659746000 2 H0_1 H 0.3096540576 0.4181487099 0.7710086526 H 0.3325750000 0 C3_1 C 0.2821290910 0.6800859614 0.8057104151 C3 -0.3694294000 2 C7_1 C 0.2922241291 0.7255869117 0.9547421900 C3 -0.1393062000 2 N1_1 N 0.2832971675 0.5783167893 0.7148695499 N 0.6580224000 2 C4_1 C 0.2670772755 0.8327445749 0.8340599415 C3 -0.0094750000 2 C6_1 C 0.2772839591 0.8745335584 0.9812064929 C3 -0.1201610000 2 H7_1 H 0.3014279033 0.6782211120 1.0047059734 H 0.1201610000 0 O0_1 O 0.2714902049 0.6425927505 0.6655083087 O1 -0.3770620000 2 O1_1 O 0.2961794233 0.4214372934 0.6864143469 O1 -0.3770620000 2 C5_1 C 0.2646025622 0.9313300745 0.9207723361 C3 -0.1201610000 2 H4_1 H 0.2574235370 0.8694383537 0.7859989392 H 0.1201610000 0 H6_1 H 0.2754804062 0.9456528660 1.0502513219 H 0.1201610000 0 H5_1 H 0.2528321327 1.0477624494 0.9412639561 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_106 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.0376555626 _cell_length_b 3.9527206514 _cell_length_c 31.7529428131 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.2120542814 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6485304174 0.5996391050 0.5818027197 S2 -0.0456008000 3 C8_0 C -0.6688744025 0.5147109620 0.5300205606 C3 0.4517458000 2 C11_0 C -0.5653176508 0.4217773926 0.5768122373 C3 0.0995224000 2 N0_0 N -0.7291588702 0.5985782035 0.5093007550 N -0.5066723000 2 C9_0 C -0.6128480683 0.3452698847 0.5099460377 C3 -0.4854364000 2 C1_0 C -0.5159673129 0.4204345932 0.6127676581 C4 -0.1639421000 3 C10_0 C -0.5544623262 0.2979195930 0.5370560048 C3 -0.1193350000 2 C2_0 C -0.7885147926 0.7670309845 0.5219895854 C3 0.4659746000 2 H0_0 H -0.7311282573 0.5358476968 0.4775818554 H 0.3325750000 0 C0_0 C -0.6165774714 0.2265800036 0.4682093615 C2 0.5043514000 1 H1_0 H -0.5402662985 0.3113563664 0.6412232136 H 0.0677642000 0 H2_0 H -0.4991825268 0.6784438477 0.6204657899 H 0.0677642000 0 H3_0 H -0.4689665484 0.2741663385 0.6040766544 H 0.0677642000 0 H8_0 H -0.5058501894 0.1745952424 0.5274634134 H 0.1201610000 0 C3_0 C -0.8434885891 0.8294315304 0.4925235946 C3 -0.3694294000 2 C7_0 C -0.7998938348 0.8850075365 0.5635932463 C3 -0.1393062000 2 N2_0 N -0.6212733543 0.1213037004 0.4338543628 N -0.4826460000 1 N1_0 N -0.8415004863 0.7031659923 0.4502282674 N 0.6580224000 2 C4_0 C -0.9040496762 1.0102842218 0.5047081505 C3 -0.0094750000 2 C6_0 C -0.8602219633 1.0591928361 0.5750790034 C3 -0.1201610000 2 H7_0 H -0.7610185157 0.8373996074 0.5876450616 H 0.1201610000 0 O0_0 O -0.7873074340 0.5499841397 0.4366439051 O1 -0.3770620000 2 O1_0 O -0.8941250511 0.7423129232 0.4276444948 O1 -0.3770620000 2 C5_0 C -0.9127234338 1.1258790614 0.5454547485 C3 -0.1201610000 2 H4_0 H -0.9432727262 1.0560135745 0.4807910409 H 0.1201610000 0 H6_0 H -0.8662586785 1.1447422890 0.6076014095 H 0.1201610000 0 H5_0 H -0.9596306487 1.2680655708 0.5544117213 H 0.1201610000 0 O0_1 O -0.7059914727 0.6722005591 0.6878047549 O1 -0.3770620000 2 N1_1 N -0.6530555635 0.8246017219 0.7023876522 N 0.6580224000 2 O1_1 O -0.6005213796 0.8864518375 0.6797127336 O1 -0.3770620000 2 C3_1 C -0.6530297453 0.9244493287 0.7458171420 C3 -0.3694294000 2 C2_1 C -0.7099294487 0.8483473285 0.7744314036 C3 0.4659746000 2 C4_1 C -0.5929984213 1.0964631033 0.7597816315 C3 -0.0094750000 2 N0_1 N -0.7678909963 0.6807732115 0.7602190403 N -0.5066723000 2 C7_1 C -0.7021260790 0.9543482745 0.8166738110 C3 -0.1393062000 2 C5_1 C -0.5873304079 1.1953840325 0.8012741539 C3 -0.1201610000 2 H4_1 H -0.5516617577 1.1494276634 0.7367153889 H 0.1201610000 0 C8_1 C -0.8281694346 0.5704870616 0.7800017953 C3 0.4517458000 2 H0_1 H -0.7634475337 0.6331153125 0.7280938619 H 0.3325750000 0 C6_1 C -0.6426169739 1.1235904379 0.8297396220 C3 -0.1201610000 2 H7_1 H -0.7434931328 0.9046626270 0.8398135446 H 0.1201610000 0 H5_1 H -0.5405857949 1.3286664289 0.8116298366 H 0.1201610000 0 S0_1 S -0.8495080040 0.5954393471 0.8329675735 S2 -0.0456008000 3 C9_1 C -0.8826332520 0.4121833131 0.7580100680 C3 -0.4854364000 2 H6_1 H -0.6391853520 1.2020404196 0.8626077079 H 0.1201610000 0 C11_1 C -0.9306787058 0.4016891162 0.8262289583 C3 0.0995224000 2 C0_1 C -0.8791910616 0.3510882357 0.7143262902 C2 0.5043514000 1 C10_1 C -0.9402426088 0.3193495851 0.7848691440 C3 -0.1193350000 2 C1_1 C -0.9792661811 0.3416882579 0.8626212299 C4 -0.1639421000 3 N2_1 N -0.8755895487 0.3021669409 0.6779740075 N -0.4826460000 1 H8_1 H -0.9869893096 0.1920643478 0.7736247482 H 0.1201610000 0 H1_1 H -0.9981919873 0.5811450438 0.8760573599 H 0.0677642000 0 H2_1 H -0.9533091682 0.2008561476 0.8878726846 H 0.0677642000 0 H3_1 H -1.0250508326 0.1980548823 0.8519955245 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_107 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.4455031731 _cell_length_b 3.8837786023 _cell_length_c 15.0369505206 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.2620400018 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3307013864 0.0742707467 -0.1716994854 S2 -0.0456008000 3 C8_0 C -0.3258673955 -0.0462142226 -0.2831704043 C3 0.4517458000 2 C11_0 C -0.3510708991 -0.0697405318 -0.1644647065 C3 0.0995224000 2 N0_0 N -0.3111437770 0.0018287581 -0.3392898760 N -0.5066723000 2 C9_0 C -0.3396836791 -0.1997303913 -0.3128528868 C3 -0.4854364000 2 C1_0 C -0.3628832065 -0.0391735905 -0.0788689792 C4 -0.1639421000 3 C10_0 C -0.3538852271 -0.2083653542 -0.2444319917 C3 -0.1193350000 2 C2_0 C -0.2964134611 0.1481086111 -0.3258925213 C3 0.4659746000 2 H0_0 H -0.3108014578 -0.0723523250 -0.4058859568 H 0.3325750000 0 C0_0 C -0.3390062791 -0.3361975944 -0.3999974078 C2 0.5043514000 1 H1_0 H -0.3654591272 0.2306707970 -0.0598111845 H 0.0677642000 0 H2_0 H -0.3578155279 -0.1628493628 -0.0232366383 H 0.0677642000 0 H3_0 H -0.3746677017 -0.1647599389 -0.0864838536 H 0.0677642000 0 H8_0 H -0.3657313349 -0.3191595219 -0.2543489691 H 0.1201610000 0 C3_0 C -0.2832501912 0.1889090435 -0.4003076942 C3 -0.3694294000 2 C7_0 C -0.2932407574 0.2634025441 -0.2410138079 C3 -0.1393062000 2 N2_0 N -0.3380404680 -0.4539330732 -0.4723788871 N -0.4826460000 1 N1_0 N -0.2843379883 0.0627500213 -0.4889210579 N 0.6580224000 2 C4_0 C -0.2682578209 0.3485441661 -0.3883693988 C3 -0.0094750000 2 C6_0 C -0.2783231169 0.4177112552 -0.2307112662 C3 -0.1201610000 2 H7_0 H -0.3024113449 0.2258827221 -0.1812756673 H 0.1201610000 0 O0_0 O -0.2722275033 0.0991988906 -0.5498152662 O1 -0.3770620000 2 O1_0 O -0.2974623593 -0.0882824624 -0.5037318061 O1 -0.3770620000 2 C5_0 C -0.2657486952 0.4643607674 -0.3047089008 C3 -0.1201610000 2 H4_0 H -0.2586481200 0.3773620433 -0.4464251352 H 0.1201610000 0 H6_0 H -0.2764492406 0.5025113850 -0.1639041185 H 0.1201610000 0 H5_0 H -0.2540772774 0.5885344749 -0.2968381331 H 0.1201610000 0 H8_1 H -0.3838106911 0.1835899153 -0.2035547282 H 0.1201610000 0 C10_1 C -0.3956751586 0.2922162420 -0.2139578738 C3 -0.1193350000 2 C9_1 C -0.4099420083 0.2993096533 -0.1459096466 C3 -0.4854364000 2 C11_1 C -0.3984497897 0.4290910230 -0.2941870253 C3 0.0995224000 2 C0_1 C -0.4106307619 0.1633677336 -0.0586941421 C2 0.5043514000 1 C8_1 C -0.4237856834 0.4491288285 -0.1762202582 C3 0.4517458000 2 S0_1 S -0.4188625527 0.5694478810 -0.2876628725 S2 -0.0456008000 3 C1_1 C -0.3865870579 0.4608264999 -0.3795699495 C4 -0.1639421000 3 N2_1 N -0.4115555199 0.0459837260 0.0137080099 N -0.4826460000 1 N0_1 N -0.4386918307 0.4891338091 -0.1211944201 N -0.5066723000 2 H1_1 H -0.3747991464 0.3356869843 -0.3718179637 H 0.0677642000 0 H2_1 H -0.3840318468 0.7309418177 -0.3984278608 H 0.0677642000 0 H3_1 H -0.3916008365 0.3373707286 -0.4354091378 H 0.0677642000 0 C2_1 C -0.4535423022 0.6270502536 -0.1356872551 C3 0.4659746000 2 H0_1 H -0.4392846528 0.4047118490 -0.0552810272 H 0.3325750000 0 C3_1 C -0.4671902728 0.6440679668 -0.0632123986 C3 -0.3694294000 2 C7_1 C -0.4563886734 0.7575905891 -0.2197231409 C3 -0.1393062000 2 N1_1 N -0.4662245138 0.5178043033 0.0255796821 N 0.6580224000 2 C4_1 C -0.4825288934 0.7828046417 -0.0769781776 C3 -0.0094750000 2 C6_1 C -0.4715515835 0.8979341370 -0.2312845604 C3 -0.1201610000 2 H7_1 H -0.4466874184 0.7459845299 -0.2779057471 H 0.1201610000 0 O0_1 O -0.4530593106 0.3698323439 0.0409909219 O1 -0.3770620000 2 O1_1 O -0.4784278051 0.5531985483 0.0859561832 O1 -0.3770620000 2 C5_1 C -0.4848150304 0.9112448147 -0.1597935124 C3 -0.1201610000 2 H4_1 H -0.4925236165 0.7812393757 -0.0202575144 H 0.1201610000 0 H6_1 H -0.4730515552 0.9955890430 -0.2974827879 H 0.1201610000 0 H5_1 H -0.4967760584 1.0197830183 -0.1686519139 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_108 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9778323378 _cell_length_b 22.7508596673 _cell_length_c 12.8277454969 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.7405459180 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4933703813 0.0764783548 0.4460924517 S2 -0.0456008000 3 C8_0 C -0.3591235050 0.1172041039 0.5466060679 C3 0.4517458000 2 C11_0 C -0.4504235220 0.1346764971 0.3583270613 C3 0.0995224000 2 N0_0 N -0.3101103117 0.0883939698 0.6384802054 N -0.5066723000 2 C9_0 C -0.2895307865 0.1749211826 0.5133862891 C3 -0.4854364000 2 C1_0 C -0.5184748929 0.1274074061 0.2474427156 C4 -0.1639421000 3 C10_0 C -0.3447967052 0.1839476432 0.4062669922 C3 -0.1193350000 2 C2_0 C -0.4072947521 0.1046906779 0.7407514131 C3 0.4659746000 2 H0_0 H -0.1971060029 0.0474939207 0.6335553757 H 0.3325750000 0 C0_0 C -0.1529629249 0.2183666986 0.5743382554 C2 0.5043514000 1 H1_0 H -0.7817010491 0.1142315008 0.2429920461 H 0.0677642000 0 H2_0 H -0.3531563971 0.0935329201 0.2068939459 H 0.0677642000 0 H3_0 H -0.4697802322 0.1691818271 0.2056865681 H 0.0677642000 0 H8_0 H -0.2991490232 0.2256030039 0.3653031098 H 0.1201610000 0 C3_0 C -0.3260651078 0.0687605777 0.8258820261 C3 -0.3694294000 2 C7_0 C -0.5954445127 0.1563206380 0.7672096370 C3 -0.1393062000 2 N2_0 N -0.0352327299 0.2543717067 0.6240391103 N -0.4826460000 1 N1_0 N -0.1374865189 0.0151536303 0.8089206868 N 0.6580224000 2 C4_0 C -0.4266695903 0.0851516351 0.9309777042 C3 -0.0094750000 2 C6_0 C -0.6931655175 0.1713576614 0.8710984665 C3 -0.1201610000 2 H7_0 H -0.6695297618 0.1840668138 0.7049491331 H 0.1201610000 0 O0_0 O -0.0408466347 -0.0017448145 0.7153481263 O1 -0.3770620000 2 O1_0 O -0.0692371926 -0.0139920488 0.8855054002 O1 -0.3770620000 2 C5_0 C -0.6087420830 0.1361950388 0.9540363182 C3 -0.1201610000 2 H4_0 H -0.3563575215 0.0565010903 0.9925027937 H 0.1201610000 0 H6_0 H -0.8418314721 0.2111737228 0.8885382180 H 0.1201610000 0 H5_0 H -0.6893351450 0.1489577067 1.0350901756 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_109 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7852060732 _cell_length_b 11.0716088576 _cell_length_c 14.2530328915 _cell_angle_alpha 104.2018159766 _cell_angle_beta 91.5640149370 _cell_angle_gamma 88.5924896497 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7487776266 0.2122301617 0.1013659170 S2 -0.0456008000 3 C8_0 C 0.6943168665 0.1353059500 -0.0159197988 C3 0.4517458000 2 C11_0 C 0.6950919558 0.3577966089 0.0818931110 C3 0.0995224000 2 N0_0 N 0.7030507316 0.0095624510 -0.0559150559 N -0.5066723000 2 C9_0 C 0.6373875254 0.2213637391 -0.0683454800 C3 -0.4854364000 2 C1_0 C 0.7085231240 0.4716518751 0.1629475767 C4 -0.1639421000 3 C10_0 C 0.6398340938 0.3470265536 -0.0116437956 C3 -0.1193350000 2 C2_0 C 0.7624114922 -0.0882886679 -0.0201477010 C3 0.4659746000 2 H0_0 H 0.6622023362 -0.0209622322 -0.1276282842 H 0.3325750000 0 C0_0 C 0.5817626262 0.1847328150 -0.1657418309 C2 0.5043514000 1 H1_0 H 0.8351770459 0.4784104814 0.1995037401 H 0.0677642000 0 H2_0 H 0.6092788122 0.4727347884 0.2166676305 H 0.0677642000 0 H3_0 H 0.6888527155 0.5547933070 0.1346989104 H 0.0677642000 0 H8_0 H 0.6030765854 0.4260854029 -0.0408950483 H 0.1201610000 0 C3_0 C 0.7498375560 -0.2135174036 -0.0786659179 C3 -0.3694294000 2 C7_0 C 0.8373001878 -0.0735204161 0.0733650900 C3 -0.1393062000 2 N2_0 N 0.5339396720 0.1517261222 -0.2464736267 N -0.4826460000 1 N1_0 N 0.6728453637 -0.2419306736 -0.1738575847 N 0.6580224000 2 C4_0 C 0.8148359746 -0.3151148039 -0.0450878103 C3 -0.0094750000 2 C6_0 C 0.9002968217 -0.1751097161 0.1050433747 C3 -0.1201610000 2 H7_0 H 0.8500485300 0.0185515442 0.1218928812 H 0.1201610000 0 O0_0 O 0.6352962733 -0.1537765135 -0.2137682740 O1 -0.3770620000 2 O1_0 O 0.6449258558 -0.3522516151 -0.2162754765 O1 -0.3770620000 2 C5_0 C 0.8912660869 -0.2966951718 0.0458505828 C3 -0.1201610000 2 H4_0 H 0.8070468603 -0.4075449490 -0.0938987608 H 0.1201610000 0 H6_0 H 0.9596060399 -0.1593215856 0.1771387503 H 0.1201610000 0 H5_0 H 0.9468260035 -0.3742450836 0.0714092863 H 0.1201610000 0 H2_1 H 0.6409361694 0.0778776403 0.3355089306 H 0.0677642000 0 C1_1 C 0.5645190899 0.1071395790 0.4012015588 C4 -0.1639421000 3 C11_1 C 0.6376952428 0.2178134255 0.4706399214 C3 0.0995224000 2 H1_1 H 0.4333829720 0.1246351836 0.3770942038 H 0.0677642000 0 H3_1 H 0.5620138539 0.0289202786 0.4355753363 H 0.0677642000 0 S0_1 S 0.6649674986 0.3562389360 0.4362042227 S2 -0.0456008000 3 C10_1 C 0.6922345316 0.2297105305 0.5643202308 C3 -0.1193350000 2 C8_1 C 0.7537696002 0.4310421392 0.5474661574 C3 0.4517458000 2 C9_1 C 0.7582682174 0.3497941226 0.6092936684 C3 -0.4854364000 2 H8_1 H 0.6829189221 0.1564742019 0.6026237261 H 0.1201610000 0 N0_1 N 0.8168784460 0.5495550075 0.5738266820 N -0.5066723000 2 C0_1 C 0.8259690204 0.3814249123 0.7046669202 C2 0.5043514000 1 C2_1 C 0.8206143788 0.6424827974 0.5258451312 C3 0.4659746000 2 H0_1 H 0.8688843759 0.5780539171 0.6431701211 H 0.3325750000 0 N2_1 N 0.8832494795 0.4063529421 0.7837467266 N -0.4826460000 1 C3_1 C 0.8938453874 0.7609380659 0.5713226530 C3 -0.3694294000 2 C7_1 C 0.7532022764 0.6289528178 0.4307541675 C3 -0.1393062000 2 N1_1 N 0.9700029760 0.7880684353 0.6668165321 N 0.6580224000 2 C4_1 C 0.8953872296 0.8569850193 0.5226301684 C3 -0.0094750000 2 C6_1 C 0.7571886147 0.7245140546 0.3840638814 C3 -0.1201610000 2 H7_1 H 0.6942258582 0.5420884066 0.3930463439 H 0.1201610000 0 O0_1 O 0.9797202188 0.7028536350 0.7120368641 O1 -0.3770620000 2 O1_1 O 1.0270321147 0.8940536253 0.7030638237 O1 -0.3770620000 2 C5_1 C 0.8289457820 0.8397535850 0.4296321116 C3 -0.1201610000 2 H4_1 H 0.9507709160 0.9448075402 0.5613821175 H 0.1201610000 0 H6_1 H 0.7011516913 0.7108934751 0.3114761316 H 0.1201610000 0 H5_1 H 0.8308758624 0.9141732838 0.3920027888 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_110 _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 15.8797878767 _cell_length_b 76.2934025274 _cell_length_c 3.9244782145 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5913350531 0.2058824941 -2.1676492488 S2 -0.0456008000 3 C8_0 C -0.4852258864 0.2011250133 -2.1996649011 C3 0.4517458000 2 C11_0 C -0.5792809593 0.2263175440 -2.3588975312 C3 0.0995224000 2 N0_0 N -0.4446197751 0.1862692382 -2.0922128695 N -0.5066723000 2 C9_0 C -0.4423695946 0.2149974613 -2.3586881223 C3 -0.4854364000 2 C1_0 C -0.6527493357 0.2381179234 -2.4163149835 C4 -0.1639421000 3 C10_0 C -0.4969843371 0.2291533642 -2.4462073425 C3 -0.1193350000 2 C2_0 C -0.4722121156 0.1715898459 -1.9247443660 C3 0.4659746000 2 H0_0 H -0.3803091213 0.1855921898 -2.1389725526 H 0.3325750000 0 C0_0 C -0.3554422227 0.2145506165 -2.4275840603 C2 0.5043514000 1 H1_0 H -0.6829241944 0.2419758015 -2.1760321025 H 0.0677642000 0 H2_0 H -0.7012778508 0.2317241896 -2.5725953927 H 0.0677642000 0 H3_0 H -0.6314803172 0.2500354773 -2.5473017326 H 0.0677642000 0 H8_0 H -0.4755357890 0.2409749357 -2.5744627634 H 0.1201610000 0 C3_0 C -0.4137591753 0.1578826689 -1.8416588239 C3 -0.3694294000 2 C7_0 C -0.5567892381 0.1690014922 -1.8248864448 C3 -0.1393062000 2 N2_0 N -0.2831179552 0.2139522355 -2.4854793304 N -0.4826460000 1 N1_0 N -0.3259552860 0.1587552876 -1.9266496426 N 0.6580224000 2 C4_0 C -0.4409286942 0.1426422197 -1.6729344207 C3 -0.0094750000 2 C6_0 C -0.5819940088 0.1539720399 -1.6552602749 C3 -0.1201610000 2 H7_0 H -0.6040561658 0.1789186157 -1.8795133197 H 0.1201610000 0 O0_0 O -0.2786318891 0.1464699882 -1.8400371872 O1 -0.3770620000 2 O1_0 O -0.2979069631 0.1718819687 -2.0890385616 O1 -0.3770620000 2 C5_0 C -0.5241141446 0.1406075879 -1.5791047614 C3 -0.1201610000 2 H4_0 H -0.3943108318 0.1325743532 -1.6194670642 H 0.1201610000 0 H6_0 H -0.6478520650 0.1526995147 -1.5801852022 H 0.1201610000 0 H5_0 H -0.5434749823 0.1288290182 -1.4434496574 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 16.0399174587 _cell_length_b 3.9067412359 _cell_length_c 38.1040354153 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.4450767595 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6643584789 0.0925165789 0.5745247741 S2 -0.0456008000 3 C8_0 C -0.5620326640 0.0023052327 0.5854791222 C3 0.4517458000 2 C11_0 C -0.6541402314 -0.0730254885 0.5324385951 C3 0.0995224000 2 N0_0 N -0.5214946399 0.0786723698 0.6163363252 N -0.5066723000 2 C9_0 C -0.5219215027 -0.1582024604 0.5572597376 C3 -0.4854364000 2 C1_0 C -0.7254415356 -0.0674656962 0.5071466545 C4 -0.1639421000 3 C10_0 C -0.5753786446 -0.1964070483 0.5273618310 C3 -0.1193350000 2 C2_0 C -0.5476975148 0.2358301198 0.6464185636 C3 0.4659746000 2 H0_0 H -0.4581916389 0.0238915950 0.6175647138 H 0.3325750000 0 C0_0 C -0.4388431362 -0.2741392541 0.5592640105 C2 0.5043514000 1 H1_0 H -0.7425004416 0.1962697867 0.5002146170 H 0.0677642000 0 H2_0 H -0.7808722484 -0.1914385188 0.5181520164 H 0.0677642000 0 H3_0 H -0.7074064957 -0.1999897449 0.4829810585 H 0.0677642000 0 H8_0 H -0.5560827804 -0.3132514887 0.5028597121 H 0.1201610000 0 C3_0 C -0.4890018824 0.3108571801 0.6739985521 C3 -0.3694294000 2 C7_0 C -0.6314608549 0.3319598926 0.6522805720 C3 -0.1393062000 2 N2_0 N -0.3702741680 -0.3758953813 0.5615034299 N -0.4826460000 1 N1_0 N -0.4025819461 0.2197223229 0.6720379166 N 0.6580224000 2 C4_0 C -0.5147469470 0.4753921487 0.7049171419 C3 -0.0094750000 2 C6_0 C -0.6555700024 0.4922113946 0.6829547151 C3 -0.1201610000 2 H7_0 H -0.6792147683 0.2755939932 0.6327090836 H 0.1201610000 0 O0_0 O -0.3762760186 0.0580774953 0.6455322201 O1 -0.3770620000 2 O1_0 O -0.3547736236 0.2981894673 0.6967816376 O1 -0.3770620000 2 C5_0 C -0.5970928355 0.5652158370 0.7096254580 C3 -0.1201610000 2 H4_0 H -0.4675154066 0.5293507420 0.7247977201 H 0.1201610000 0 H6_0 H -0.7209342953 0.5623445585 0.6860606201 H 0.1201610000 0 H5_0 H -0.6163017094 0.6914154157 0.7337367180 H 0.1201610000 0 O0_1 O -0.8522699804 0.3980144585 0.5542206563 O1 -0.3770620000 2 N1_1 N -0.8985293606 0.3287062488 0.5794374356 N 0.6580224000 2 O1_1 O -0.8705140529 0.1806151109 0.6066418375 O1 -0.3770620000 2 C3_1 C -0.9854538107 0.4145642548 0.5772931113 C3 -0.3694294000 2 C2_1 C -1.0436801304 0.3286857834 0.6043350558 C3 0.4659746000 2 C4_1 C -1.0122756695 0.5813080398 0.5465260630 C3 -0.0094750000 2 N0_1 N -1.0164129482 0.1673231363 0.6341340194 N -0.5066723000 2 C7_1 C -1.1280406080 0.4172263431 0.5981227795 C3 -0.1393062000 2 C5_1 C -1.0952113550 0.6625044250 0.5413708408 C3 -0.1201610000 2 H4_1 H -0.9653417779 0.6420819923 0.5270420714 H 0.1201610000 0 C8_1 C -1.0567867486 0.0584602465 0.6637129460 C3 0.4517458000 2 H0_1 H -0.9523634937 0.1278261827 0.6334526660 H 0.3325750000 0 C6_1 C -1.1532332909 0.5789807925 0.5675142046 C3 -0.1201610000 2 H7_1 H -1.1751123445 0.3559415610 0.6175163670 H 0.1201610000 0 H5_1 H -1.1151554846 0.7901509102 0.5173345888 H 0.1201610000 0 S0_1 S -1.1617954482 0.0884406269 0.6729466237 S2 -0.0456008000 3 C9_1 C -1.0141357735 -0.0993496013 0.6916863840 C3 -0.4854364000 2 H6_1 H -1.2192608500 0.6388614643 0.5640660443 H 0.1201610000 0 C11_1 C -1.1495619919 -0.1004363263 0.7140187637 C3 0.0995224000 2 C0_1 C -0.9278006140 -0.1642384716 0.6909686802 C2 0.5043514000 1 C10_1 C -1.0680275479 -0.1864883475 0.7199499825 C3 -0.1193350000 2 C1_1 C -1.2218985769 -0.1506201205 0.7377035149 C4 -0.1639421000 3 N2_1 N -0.8559159367 -0.2155034218 0.6898057399 N -0.4826460000 1 H8_1 H -1.0465692041 -0.3120669498 0.7438064885 H 0.1201610000 0 H1_1 H -1.2739578728 -0.2789292605 0.7242624464 H 0.0677642000 0 H2_1 H -1.2449810887 0.0956269625 0.7474952438 H 0.0677642000 0 H3_1 H -1.2022820914 -0.3041368971 0.7604202825 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_112 _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 19.5018741452 _cell_length_b 3.9481113474 _cell_length_c 30.4471416735 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.3036067402 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7107917676 0.1953601392 0.1952799398 S2 -0.0456008000 3 C8_0 C -0.7276847969 0.3453858772 0.1427932963 C3 0.4517458000 2 C11_0 C -0.6284664918 0.0637373425 0.1824536351 C3 0.0995224000 2 N0_0 N -0.7862188686 0.5029922641 0.1275131387 N -0.5066723000 2 C9_0 C -0.6707720471 0.2923543450 0.1162519183 C3 -0.4854364000 2 C1_0 C -0.5826447944 -0.0872311881 0.2170413736 C4 -0.1639421000 3 C10_0 C -0.6153325541 0.1300158683 0.1393541585 C3 -0.1193350000 2 C2_0 C -0.8467455029 0.5781917129 0.1472241719 C3 0.4659746000 2 H0_0 H -0.7857606020 0.5928256883 0.0954903867 H 0.3325750000 0 C0_0 C -0.6676727176 0.4153864012 0.0728845878 C2 0.5043514000 1 H1_0 H -0.5657654909 0.1051362622 0.2410711110 H 0.0677642000 0 H2_0 H -0.5370987325 -0.1966360106 0.2020155368 H 0.0677642000 0 H3_0 H -0.6084850701 -0.2867352759 0.2355518097 H 0.0677642000 0 H8_0 H -0.5674102669 0.0626183923 0.1240011714 H 0.1201610000 0 C3_0 C -0.8994539005 0.7597193697 0.1234098990 C3 -0.3694294000 2 C7_0 C -0.8614704109 0.4828461175 0.1907062001 C3 -0.1393062000 2 N2_0 N -0.6645991306 0.5316161180 0.0375589593 N -0.4826460000 1 N1_0 N -0.8908600566 0.8836306254 0.0796330640 N 0.6580224000 2 C4_0 C -0.9624730168 0.8319430832 0.1427805861 C3 -0.0094750000 2 C6_0 C -0.9238479390 0.5575014382 0.2090571259 C3 -0.1201610000 2 H7_0 H -0.8245200341 0.3429861250 0.2108856844 H 0.1201610000 0 O0_0 O -0.9379903828 1.0510023417 0.0616540143 O1 -0.3770620000 2 O1_0 O -0.8353659873 0.8245780792 0.0601051061 O1 -0.3770620000 2 C5_0 C -0.9752306795 0.7327236957 0.1852904665 C3 -0.1201610000 2 H4_0 H -1.0002422747 0.9708509030 0.1231156228 H 0.1201610000 0 H6_0 H -0.9318629734 0.4741512668 0.2426489210 H 0.1201610000 0 H5_0 H -1.0242644473 0.7929358094 0.1998961836 H 0.1201610000 0 N2_1 N -0.8360620859 0.0719349056 0.2845757486 N -0.4826460000 1 C0_1 C -0.8325547327 0.1332488007 0.3222154191 C2 0.5043514000 1 C9_1 C -0.8295199546 0.2000879490 0.3676670935 C3 -0.4854364000 2 C8_1 C -0.7730881337 0.1152631801 0.3948936185 C3 0.4517458000 2 C10_1 C -0.8843144469 0.3468361771 0.3914624126 C3 -0.1193350000 2 S0_1 S -0.7896033334 0.2185494277 0.4488154965 S2 -0.0456008000 3 N0_1 N -0.7154164586 -0.0380226876 0.3791940250 N -0.5066723000 2 C11_1 C -0.8710633474 0.3724130146 0.4356410200 C3 0.0995224000 2 H8_1 H -0.9317980593 0.4336050277 0.3758083891 H 0.1201610000 0 C2_1 C -0.6541020394 -0.1216096474 0.3991467381 C3 0.4659746000 2 H0_1 H -0.7172059645 -0.1141486170 0.3465795715 H 0.3325750000 0 C1_1 C -0.9162078020 0.5038234390 0.4705463912 C4 -0.1639421000 3 C3_1 C -0.6028094910 -0.2984801584 0.3749998870 C3 -0.3694294000 2 C7_1 C -0.6373491300 -0.0404349562 0.4432990986 C3 -0.1393062000 2 H1_1 H -0.9589333562 0.6465140350 0.4555180687 H 0.0677642000 0 H2_1 H -0.9378774857 0.2956806800 0.4898111412 H 0.0677642000 0 H3_1 H -0.8887948837 0.6713221830 0.4936969745 H 0.0677642000 0 N1_1 N -0.6140365707 -0.4135420386 0.3306860830 N 0.6580224000 2 C4_1 C -0.5387846281 -0.3757175801 0.3945228682 C3 -0.0094750000 2 C6_1 C -0.5743032789 -0.1239662329 0.4619247322 C3 -0.1201610000 2 H7_1 H -0.6732857280 0.0953147972 0.4636411073 H 0.1201610000 0 O0_1 O -0.5688510131 -0.5867105163 0.3128838040 O1 -0.3770620000 2 O1_1 O -0.6698097523 -0.3414521074 0.3106844650 O1 -0.3770620000 2 C5_1 C -0.5239641038 -0.2901907636 0.4376746835 C3 -0.1201610000 2 H4_1 H -0.5019438913 -0.5075013478 0.3744324972 H 0.1201610000 0 H6_1 H -0.5646984828 -0.0571252274 0.4962088471 H 0.1201610000 0 H5_1 H -0.4741336398 -0.3534586947 0.4524001385 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_113 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 23.5544773631 _cell_length_b 3.8997662273 _cell_length_c 30.0783210226 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.8117970801 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3234911258 0.7646596908 0.5054146153 S2 -0.0456008000 3 C8_0 C 0.3034268256 0.6255286292 0.5499844439 C3 0.4517458000 2 C11_0 C 0.4059130757 0.6303298846 0.5443592572 C3 0.0995224000 2 N0_0 N 0.2437298897 0.6644488249 0.5470226636 N -0.5066723000 2 C9_0 C 0.3590979565 0.4717373790 0.5932118714 C3 -0.4854364000 2 C1_0 C 0.4538745429 0.6775343525 0.5267794406 C4 -0.1639421000 3 C10_0 C 0.4169653089 0.4807702118 0.5894020100 C3 -0.1193350000 2 C2_0 C 0.1846454248 0.8109358676 0.5097099860 C3 0.4659746000 2 H0_0 H 0.2422192784 0.5904146920 0.5795279309 H 0.3325750000 0 C0_0 C 0.3558143860 0.3184449137 0.6341499287 C2 0.5043514000 1 H1_0 H 0.4622399893 0.9495994824 0.5225829952 H 0.0677642000 0 H2_0 H 0.4349951767 0.5556370038 0.4885670654 H 0.0677642000 0 H3_0 H 0.5020531033 0.5607016157 0.5553450161 H 0.0677642000 0 H8_0 H 0.4649952126 0.3750006004 0.6190109738 H 0.1201610000 0 C3_0 C 0.1317979172 0.8562526512 0.5195877220 C3 -0.3694294000 2 C7_0 C 0.1720671193 0.9220405690 0.4605908564 C3 -0.1393062000 2 N2_0 N 0.3516782807 0.1859136055 0.6673184267 N -0.4826460000 1 N1_0 N 0.1357846797 0.7328732269 0.5661264497 N 0.6580224000 2 C4_0 C 0.0719624229 1.0178777925 0.4824381709 C3 -0.0094750000 2 C6_0 C 0.1123774539 1.0774546524 0.4243645465 C3 -0.1201610000 2 H7_0 H 0.2086679869 0.8783125961 0.4496020615 H 0.1201610000 0 O0_0 O 0.1881098877 0.5789195488 0.6006508870 O1 -0.3770620000 2 O1_0 O 0.0871933349 0.7740557688 0.5714910537 O1 -0.3770620000 2 C5_0 C 0.0620096870 1.1297975138 0.4353362274 C3 -0.1201610000 2 H4_0 H 0.0334290032 1.0527996092 0.4914663541 H 0.1201610000 0 H6_0 H 0.1049319527 1.1567223943 0.3869206584 H 0.1201610000 0 H5_0 H 0.0150365674 1.2526811645 0.4072150071 H 0.1201610000 0 N2_1 N 0.3513185595 1.1685746208 0.4207884018 N -0.4826460000 1 C0_1 C 0.3542944008 1.0568126284 0.3858980915 C2 0.5043514000 1 C9_1 C 0.3568391832 0.9279637715 0.3432696810 C3 -0.4854364000 2 C8_1 C 0.3022814699 0.7661568577 0.3001517718 C3 0.4517458000 2 C10_1 C 0.4134025757 0.9539487570 0.3379189898 C3 -0.1193350000 2 S0_1 S 0.3220372043 0.6586017122 0.2541420953 S2 -0.0456008000 3 N0_1 N 0.2434550493 0.7054963830 0.2978413282 N -0.5066723000 2 C11_1 C 0.4028262719 0.8185725572 0.2921781852 C3 0.0995224000 2 H8_1 H 0.4600168848 1.0755087262 0.3670135865 H 0.1201610000 0 C2_1 C 0.1848606079 0.5533771025 0.2607435746 C3 0.4659746000 2 H0_1 H 0.2412619037 0.7822628467 0.3299581584 H 0.3325750000 0 C1_1 C 0.4504539261 0.7992866595 0.2738251920 C4 -0.1639421000 3 C3_1 C 0.1311210698 0.5170878136 0.2698552887 C3 -0.3694294000 2 C7_1 C 0.1735373491 0.4259833813 0.2127203293 C3 -0.1393062000 2 H1_1 H 0.4632006089 0.5329145534 0.2707963405 H 0.0677642000 0 H2_1 H 0.4291473894 0.9159298988 0.2350181490 H 0.0677642000 0 H3_1 H 0.4967108703 0.9356720871 0.3014290151 H 0.0677642000 0 N1_1 N 0.1350180739 0.6396400496 0.3163546424 N 0.6580224000 2 C4_1 C 0.0705556379 0.3630329342 0.2322134011 C3 -0.0094750000 2 C6_1 C 0.1135800882 0.2733281921 0.1762782005 C3 -0.1201610000 2 H7_1 H 0.2120802466 0.4484286581 0.2033320226 H 0.1201610000 0 O0_1 O 0.1872425685 0.7942132460 0.3509232580 O1 -0.3770620000 2 O1_1 O 0.0865671560 0.5949038629 0.3218069344 O1 -0.3770620000 2 C5_1 C 0.0614613608 0.2420843678 0.1857846369 C3 -0.1201610000 2 H4_1 H 0.0310150335 0.3425495181 0.2405148968 H 0.1201610000 0 H6_1 H 0.1075000986 0.1767945671 0.1400003046 H 0.1201610000 0 H5_1 H 0.0140149711 0.1254582799 0.1571629377 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_114 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.5992884580 _cell_length_b 3.8727291848 _cell_length_c 15.1862212608 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.9217988018 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4557549164 0.4464598195 0.4466382668 S2 -0.0456008000 3 C8_0 C 0.4507915703 0.5632344048 0.5574310272 C3 0.4517458000 2 C11_0 C 0.4762005401 0.5831046936 0.4403317868 C3 0.0995224000 2 N0_0 N 0.4359538529 0.5159280709 0.6124838182 N -0.5066723000 2 C9_0 C 0.4646328710 0.7098954970 0.5876561772 C3 -0.4854364000 2 C1_0 C 0.4880609787 0.5523711068 0.3554081411 C4 -0.1639421000 3 C10_0 C 0.4789374030 0.7162696677 0.5201646704 C3 -0.1193350000 2 C2_0 C 0.4212398138 0.3742387348 0.5977143895 C3 0.4659746000 2 H0_0 H 0.4355512091 0.5813626273 0.6790508947 H 0.3325750000 0 C0_0 C 0.4640668304 0.8387672403 0.6747199382 C2 0.5043514000 1 H1_0 H 0.4900679611 0.2821642752 0.3344543047 H 0.0677642000 0 H2_0 H 0.5000759069 0.6639318678 0.3639735008 H 0.0677642000 0 H3_0 H 0.4833387558 0.6884542401 0.3010999980 H 0.0677642000 0 H8_0 H 0.4908582384 0.8173045694 0.5314147231 H 0.1201610000 0 C3_0 C 0.4080942568 0.3183702222 0.6710576701 C3 -0.3694294000 2 C7_0 C 0.4181046356 0.2769689754 0.5122789952 C3 -0.1393062000 2 N2_0 N 0.4633222390 0.9497902846 0.7470431425 N -0.4826460000 1 N1_0 N 0.4092865907 0.4183614583 0.7607512806 N 0.6580224000 2 C4_0 C 0.3930861397 0.1652017656 0.6572874458 C3 -0.0094750000 2 C6_0 C 0.4032036130 0.1277065335 0.5002820978 C3 -0.1201610000 2 H7_0 H 0.4272551668 0.3263447974 0.4534336758 H 0.1201610000 0 O0_0 O 0.3975398177 0.3521464534 0.8215273711 O1 -0.3770620000 2 O1_0 O 0.4221264123 0.5757127789 0.7767348027 O1 -0.3770620000 2 C5_0 C 0.3905891304 0.0684748367 0.5729865861 C3 -0.1201610000 2 H4_0 H 0.3834856541 0.1265360250 0.7147021673 H 0.1201610000 0 H6_0 H 0.4013811350 0.0582157221 0.4329958022 H 0.1201610000 0 H5_0 H 0.3788519102 -0.0484048732 0.5639220380 H 0.1201610000 0 H5_1 H 0.3732519048 0.5499821166 0.4518104900 H 0.1201610000 0 C5_1 C 0.3615628120 0.4318961013 0.4423497774 C3 -0.1201610000 2 C4_1 C 0.3591495068 0.3362680653 0.3578316070 C3 -0.0094750000 2 C6_1 C 0.3489243588 0.3701944375 0.5147826995 C3 -0.1201610000 2 C3_1 C 0.3442078020 0.1813607487 0.3436102310 C3 -0.3694294000 2 H4_1 H 0.3687711201 0.3769441327 0.3006180182 H 0.1201610000 0 C7_1 C 0.3340926303 0.2189113841 0.5023442028 C3 -0.1393062000 2 H6_1 H 0.3506785488 0.4392351106 0.5822034136 H 0.1201610000 0 N1_1 N 0.3430942684 0.0829795469 0.2537078753 N 0.6580224000 2 C2_1 C 0.3310583304 0.1219282026 0.4167069838 C3 0.4659746000 2 H7_1 H 0.3249271560 0.1675001270 0.5610004686 H 0.1201610000 0 O0_1 O 0.3303519956 -0.0769074247 0.2373223076 O1 -0.3770620000 2 O1_1 O 0.3548133748 0.1532926020 0.1931429000 O1 -0.3770620000 2 N0_1 N 0.3164498304 -0.0234963246 0.4015354725 N -0.5066723000 2 C8_1 C 0.3016681582 -0.0781561614 0.4564967134 C3 0.4517458000 2 H0_1 H 0.3169379482 -0.0887846015 0.3348947811 H 0.3325750000 0 S0_1 S 0.2964662254 0.0415534347 0.5669260937 S2 -0.0456008000 3 C9_1 C 0.2880710537 -0.2356016861 0.4263767827 C3 -0.4854364000 2 C11_1 C 0.2762211954 -0.1074405015 0.5731662598 C3 0.0995224000 2 C0_1 C 0.2887933207 -0.3620030011 0.3389690189 C2 0.5043514000 1 C10_1 C 0.2737694532 -0.2499148165 0.4938223524 C3 -0.1193350000 2 C1_1 C 0.2641896200 -0.0704880552 0.6573610888 C4 -0.1639421000 3 N2_1 N 0.2896463967 -0.4675169991 0.2660489722 N -0.4826460000 1 H8_1 H 0.2621970742 -0.3703370552 0.4833226003 H 0.1201610000 0 H1_1 H 0.2618356521 0.2021375197 0.6748894649 H 0.0677642000 0 H2_1 H 0.2523325629 -0.1914168366 0.6495568643 H 0.0677642000 0 H3_1 H 0.2689351345 -0.1932827371 0.7135119545 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_115 _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 15.2513910803 _cell_length_b 7.2387851691 _cell_length_c 43.6616922143 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2946548374 1.1234689281 0.6836499895 S2 -0.0456008000 3 C8_0 C -0.1835675690 1.1332725567 0.6907757541 C3 0.4517458000 2 C11_0 C -0.2797038934 1.0857433101 0.6446690636 C3 0.0995224000 2 N0_0 N -0.1438274132 1.1629554594 0.7184192566 N -0.5066723000 2 C9_0 C -0.1364927127 1.1077451222 0.6634047383 C3 -0.4854364000 2 C1_0 C -0.3578740976 1.0700315496 0.6242903310 C4 -0.1639421000 3 C10_0 C -0.1923702686 1.0801043815 0.6374974876 C3 -0.1193350000 2 C2_0 C -0.1761504699 1.2078883437 0.7467344095 C3 0.4659746000 2 H0_0 H -0.0758650167 1.1547945888 0.7187954969 H 0.3325750000 0 C0_0 C -0.0443803597 1.1204676960 0.6621202388 C2 0.5043514000 1 H1_0 H -0.4015224578 0.9566889805 0.6312811890 H 0.0677642000 0 H2_0 H -0.3365033224 1.0439644021 0.6007144429 H 0.0677642000 0 H3_0 H -0.3967759459 1.1979898182 0.6240380765 H 0.0677642000 0 H8_0 H -0.1666952304 1.0578746831 0.6145172047 H 0.1201610000 0 C3_0 C -0.1166773542 1.2441559926 0.7715454718 C3 -0.3694294000 2 C7_0 C -0.2666444907 1.2212993585 0.7534268474 C3 -0.1393062000 2 N2_0 N 0.0321059960 1.1363171928 0.6615129285 N -0.4826460000 1 N1_0 N -0.0234302885 1.2362220635 0.7681068885 N 0.6580224000 2 C4_0 C -0.1479876846 1.2910641268 0.8008112609 C3 -0.0094750000 2 C6_0 C -0.2959931660 1.2636590991 0.7825955073 C3 -0.1201610000 2 H7_0 H -0.3156017634 1.1969827490 0.7357669022 H 0.1201610000 0 O0_0 O 0.0089567369 1.1856967969 0.7425974940 O1 -0.3770620000 2 O1_0 O 0.0248487417 1.2778917044 0.7900502457 O1 -0.3770620000 2 C5_0 C -0.2368691679 1.2990756307 0.8065197358 C3 -0.1201610000 2 H4_0 H -0.0997727373 1.3223298982 0.8184169377 H 0.1201610000 0 H6_0 H -0.3663585239 1.2680540225 0.7867224494 H 0.1201610000 0 H5_0 H -0.2609853145 1.3329748559 0.8292923805 H 0.1201610000 0 H5_1 H -0.2572961824 1.3221592221 0.5787089457 H 0.1201610000 0 C5_1 C -0.2341611242 1.2866210912 0.5558755195 C3 -0.1201610000 2 C4_1 C -0.1456735104 1.2811242174 0.5494668617 C3 -0.0094750000 2 C6_1 C -0.2945902762 1.2489016101 0.5324429103 C3 -0.1201610000 2 C3_1 C -0.1160429439 1.2356737515 0.5199279063 C3 -0.3694294000 2 H4_1 H -0.0962834069 1.3111353756 0.5667102269 H 0.1201610000 0 C7_1 C -0.2669644505 1.2017624553 0.5032683193 C3 -0.1393062000 2 H6_1 H -0.3646790121 1.2576877546 0.5368832685 H 0.1201610000 0 N1_1 N -0.0233955624 1.2418505573 0.5151550204 N 0.6580224000 2 C2_1 C -0.1768243191 1.1893537385 0.4959757696 C3 0.4659746000 2 H7_1 H -0.3168252965 1.1752428194 0.4859846965 H 0.1201610000 0 O0_1 O 0.0259357819 1.2917129054 0.5363594077 O1 -0.3770620000 2 O1_1 O 0.0076106096 1.1974191625 0.4891468824 O1 -0.3770620000 2 N0_1 N -0.1456940978 1.1365755627 0.4679075263 N -0.5066723000 2 C8_1 C -0.1863376976 1.0884835609 0.4411612649 C3 0.4517458000 2 H0_1 H -0.0775672599 1.1393500343 0.4675938139 H 0.3325750000 0 S0_1 S -0.2975031388 1.0761206683 0.4344886212 S2 -0.0456008000 3 C9_1 C -0.1398010104 1.0428607436 0.4143973742 C3 -0.4854364000 2 C11_1 C -0.2834182004 1.0114326684 0.3964751115 C3 0.0995224000 2 C0_1 C -0.0474791423 1.0477964521 0.4133152194 C2 0.5043514000 1 C10_1 C -0.1961978771 0.9989013387 0.3892858258 C3 -0.1193350000 2 C1_1 C -0.3620395306 0.9835616677 0.3766429246 C4 -0.1639421000 3 N2_1 N 0.0292628123 1.0575875318 0.4132713057 N -0.4826460000 1 H8_1 H -0.1710548976 0.9589323304 0.3669031863 H 0.1201610000 0 H1_1 H -0.3928557367 1.1155406989 0.3701994908 H 0.0677642000 0 H2_1 H -0.3427732248 0.9128907146 0.3554708537 H 0.0677642000 0 H3_1 H -0.4122942915 0.8989034161 0.3879685773 H 0.0677642000 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 3.9408575543 _cell_length_b 19.7048711054 _cell_length_c 30.6529087564 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.6378042432 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6908888189 0.8093360701 -0.4392471061 S2 -0.0456008000 3 C8_0 C -0.7508920162 0.7745072838 -0.3889607513 C3 0.4517458000 2 C11_0 C -0.8417199924 0.8883219686 -0.4250215692 C3 0.0995224000 2 N0_0 N -0.6579072394 0.7109266103 -0.3737937924 N -0.5066723000 2 C9_0 C -0.8903237243 0.8228264104 -0.3625149150 C3 -0.4854364000 2 C1_0 C -0.8635052652 0.9456842572 -0.4568421099 C4 -0.1639421000 3 C10_0 C -0.9375524510 0.8872868312 -0.3835120820 C3 -0.1193350000 2 C2_0 C -0.5324025153 0.6562742208 -0.3944188236 C3 0.4659746000 2 H0_0 H -0.6537614868 0.7026908551 -0.3403265421 H 0.3325750000 0 C0_0 C -0.9791232352 0.8069338901 -0.3205496345 C2 0.5043514000 1 H1_0 H -0.9759580466 0.9900838670 -0.4423393282 H 0.0677642000 0 H2_0 H -1.0239681066 0.9320110333 -0.4872745425 H 0.0677642000 0 H3_0 H -0.6117091382 0.9600850334 -0.4659046419 H 0.0677642000 0 H8_0 H -1.0463872454 0.9308916259 -0.3683772887 H 0.1201610000 0 C3_0 C -0.3872719674 0.5999239766 -0.3691714774 C3 -0.3694294000 2 C7_0 C -0.5392453142 0.6519783288 -0.4405104904 C3 -0.1393062000 2 N2_0 N -1.0572494799 0.7915140442 -0.2861611389 N -0.4826460000 1 N1_0 N -0.3748500086 0.5968963120 -0.3222351045 N 0.6580224000 2 C4_0 C -0.2496872704 0.5443501915 -0.3899289130 C3 -0.0094750000 2 C6_0 C -0.4086406234 0.5961327305 -0.4602293831 C3 -0.1201610000 2 H7_0 H -0.6609243746 0.6916572500 -0.4615185831 H 0.1201610000 0 O0_0 O -0.5259979823 0.6418641418 -0.3022559101 O1 -0.3770620000 2 O1_0 O -0.2167583720 0.5493638989 -0.3019581598 O1 -0.3770620000 2 C5_0 C -0.2597077676 0.5419336644 -0.4350816550 C3 -0.1201610000 2 H4_0 H -0.1367069387 0.5035540126 -0.3691977955 H 0.1201610000 0 H6_0 H -0.4241943036 0.5948924978 -0.4958979608 H 0.1201610000 0 H5_0 H -0.1544071830 0.4983055311 -0.4506651450 H 0.1201610000 0 O1_1 O -0.8093318426 0.7182103490 -0.5513743719 O1 -0.3770620000 2 N1_1 N -0.9820987171 0.6685283217 -0.5682008354 N 0.6580224000 2 O0_1 O -1.0189556922 0.6158861889 -0.5465802563 O1 -0.3770620000 2 C3_1 C -1.1337785685 0.6721728882 -0.6129496167 C3 -0.3694294000 2 C2_1 C -1.0941275942 0.7297765437 -0.6405881905 C3 0.4659746000 2 C4_1 C -1.3180599552 0.6147944000 -0.6294587139 C3 -0.0094750000 2 N0_1 N -0.9145753365 0.7852267802 -0.6238383203 N -0.5066723000 2 C7_1 C -1.2453591870 0.7253633157 -0.6845346203 C3 -0.1393062000 2 C5_1 C -1.4631932227 0.6123561401 -0.6726329940 C3 -0.1201610000 2 H4_1 H -1.3418886401 0.5727918391 -0.6069892436 H 0.1201610000 0 C8_1 C -0.8343323572 0.8459641554 -0.6418629497 C3 0.4517458000 2 H0_1 H -0.8264173958 0.7781397296 -0.5908683966 H 0.3325750000 0 C6_1 C -1.4250902307 0.6683086294 -0.7000645042 C3 -0.1201610000 2 H7_1 H -1.2182907338 0.7665745645 -0.7074531659 H 0.1201610000 0 H5_1 H -1.6054119391 0.5676257017 -0.6850684621 H 0.1201610000 0 S0_1 S -0.9270375202 0.8733090133 -0.6955280596 S2 -0.0456008000 3 C9_1 C -0.6512033055 0.8961899532 -0.6165235206 C3 -0.4854364000 2 H6_1 H -1.5377316861 0.6679155880 -0.7342020031 H 0.1201610000 0 C11_1 C -0.7306472289 0.9516281349 -0.6843859853 C3 0.0995224000 2 C0_1 C -0.5309447300 0.8856858889 -0.5719784472 C2 0.5043514000 1 C10_1 C -0.5961528720 0.9556748309 -0.6412524105 C3 -0.1193350000 2 C1_1 C -0.7162900234 1.0036984659 -0.7194678241 C4 -0.1639421000 3 N2_1 N -0.4316285586 0.8745021815 -0.5351632930 N -0.4826460000 1 H8_1 H -0.4560448943 0.9996742147 -0.6273947841 H 0.1201610000 0 H1_1 H -0.5729926642 1.0480072321 -0.7056000460 H 0.0677642000 0 H2_1 H -0.9716452046 1.0208259451 -0.7331848766 H 0.0677642000 0 H3_1 H -0.5896214056 0.9839643910 -0.7469780305 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_117 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9119370018 _cell_length_b 77.4853898893 _cell_length_c 7.9102577242 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.1322623337 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7794719840 0.6690657719 0.6251394056 S2 -0.0456008000 3 C8_0 C -0.9199269550 0.6739697265 0.8388871083 C3 0.4517458000 2 C11_0 C -0.9649252143 0.6485919054 0.6461313376 C3 0.0995224000 2 N0_0 N -0.8610217823 0.6888336981 0.9232384220 N -0.5066723000 2 C9_0 C -1.1112281712 0.6601492610 0.9223478892 C3 -0.4854364000 2 C1_0 C -0.9402891118 0.6366820383 0.4965408813 C4 -0.1639421000 3 C10_0 C -1.1311722137 0.6458698520 0.8106097080 C3 -0.1193350000 2 C2_0 C -0.6774987454 0.7035004583 0.8706056173 C3 0.4659746000 2 H0_0 H -0.9676754480 0.6895076465 1.0526932290 H 0.3325750000 0 C0_0 C -1.2724249558 0.6607563066 1.0954670450 C2 0.5043514000 1 H1_0 H -1.0534728694 0.6425411375 0.3923412756 H 0.0677642000 0 H2_0 H -1.0802661762 0.6246898621 0.5369242947 H 0.0677642000 0 H3_0 H -0.6703312047 0.6333807532 0.4431604839 H 0.0677642000 0 H8_0 H -1.2664811522 0.6339641110 0.8526148229 H 0.1201610000 0 C3_0 C -0.6568976339 0.7171860917 0.9907996492 C3 -0.3694294000 2 C7_0 C -0.5018279669 0.7061082525 0.7009972005 C3 -0.1393062000 2 N2_0 N -1.4106372347 0.6614586040 1.2389533217 N -0.4826460000 1 N1_0 N -0.8258109397 0.7164090741 1.1666594690 N 0.6580224000 2 C4_0 C -0.4708405427 0.7323519148 0.9392440081 C3 -0.0094750000 2 C6_0 C -0.3162212667 0.7210696574 0.6535103074 C3 -0.1201610000 2 H7_0 H -0.5087966503 0.6962594761 0.6037677870 H 0.1201610000 0 O0_0 O -0.7951647566 0.7287971604 1.2638568745 O1 -0.3770620000 2 O1_0 O -1.0050298348 0.7032584339 1.2203298864 O1 -0.3770620000 2 C5_0 C -0.2995591536 0.7343513304 0.7727420040 C3 -0.1201610000 2 H4_0 H -0.4672389479 0.7424046044 1.0347655739 H 0.1201610000 0 H6_0 H -0.1812640282 0.7223516510 0.5215214789 H 0.1201610000 0 H5_0 H -0.1507261119 0.7460542049 0.7366100020 H 0.1201610000 0 H8_1 H -0.6262872396 0.6152658337 0.7604308308 H 0.1201610000 0 C10_1 C -0.7618272387 0.6034046689 0.8038674244 C3 -0.1193350000 2 C9_1 C -0.7837814018 0.5890324248 0.6933953634 C3 -0.4854364000 2 C11_1 C -0.9263673350 0.6008222895 0.9688708495 C3 0.0995224000 2 C0_1 C -0.6241423254 0.5883561244 0.5200545094 C2 0.5043514000 1 C8_1 C -0.9746566694 0.5752822754 0.7784433470 C3 0.4517458000 2 S0_1 S -1.1125925703 0.5803854100 0.9919249202 S2 -0.0456008000 3 C1_1 C -0.9492640711 0.6128028371 1.1178479569 C4 -0.1639421000 3 N2_1 N -0.4865559690 0.5877004185 0.3764476999 N -0.4826460000 1 N0_1 N -1.0344824829 0.5602806143 0.6964707912 N -0.5066723000 2 H1_1 H -0.8092476201 0.6247764091 1.0768216812 H 0.0677642000 0 H2_1 H -0.8353094504 0.6069745677 1.2219767907 H 0.0677642000 0 H3_1 H -1.2188897859 0.6161361664 1.1716132188 H 0.0677642000 0 C2_1 C -1.2190744046 0.5457200665 0.7522210235 C3 0.4659746000 2 H0_1 H -0.9260682585 0.5593042333 0.5675083787 H 0.3325750000 0 C3_1 C -1.2391978539 0.5317061614 0.6356217993 C3 -0.3694294000 2 C7_1 C -1.3965699947 0.5435556335 0.9221903159 C3 -0.1393062000 2 N1_1 N -1.0709004456 0.5320462730 0.4595060888 N 0.6580224000 2 C4_1 C -1.4246805167 0.5166443238 0.6912853901 C3 -0.0094750000 2 C6_1 C -1.5818979861 0.5286850136 0.9736840910 C3 -0.1201610000 2 H7_1 H -1.3911081372 0.5536856401 1.0167157201 H 0.1201610000 0 O0_1 O -0.8882157430 0.5450161619 0.4032862832 O1 -0.3770620000 2 O1_1 O -1.1054449754 0.5195318152 0.3646909152 O1 -0.3770620000 2 C5_1 C -1.5966917079 0.5150737967 0.8579716691 C3 -0.1201610000 2 H4_1 H -1.4267329279 0.5061826244 0.6003441528 H 0.1201610000 0 H6_1 H -1.7162648812 0.5276952064 1.1060130609 H 0.1201610000 0 H5_1 H -1.7407471749 0.5033338535 0.8976547615 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_118 _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 15.8440242189 _cell_length_b 3.9424362817 _cell_length_c 18.9566123668 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.9626004899 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1553638034 0.8163507561 0.6375789604 S2 -0.0456008000 3 C8_0 C -0.0546581645 0.8150074719 0.6806919840 C3 0.4517458000 2 C11_0 C -0.1226522788 0.6114501485 0.5634956054 C3 0.0995224000 2 N0_0 N -0.0302875555 0.9458238309 0.7460676663 N -0.5066723000 2 C9_0 C 0.0020851034 0.6531248900 0.6386135373 C3 -0.4854364000 2 C1_0 C -0.1852317830 0.5268450641 0.5027395572 C4 -0.1639421000 3 C10_0 C -0.0379114739 0.5402976663 0.5722907824 C3 -0.1193350000 2 C2_0 C -0.0744296281 1.1163422830 0.7942908181 C3 0.4659746000 2 H0_0 H 0.0333846107 0.9245669333 0.7639805989 H 0.3325750000 0 C0_0 C 0.0882146898 0.5996956141 0.6609234543 C2 0.5043514000 1 H1_0 H -0.2354709409 0.3606141523 0.5196039047 H 0.0677642000 0 H2_0 H -0.1532611420 0.3974041043 0.4612868109 H 0.0677642000 0 H3_0 H -0.2162698799 0.7536054809 0.4788405948 H 0.0677642000 0 H8_0 H -0.0042360825 0.4050488595 0.5332789377 H 0.1201610000 0 C3_0 C -0.0315312402 1.2300022108 0.8597472507 C3 -0.3694294000 2 C7_0 C -0.1617485549 1.1884653522 0.7832489758 C3 -0.1393062000 2 N2_0 N 0.1596738553 0.5518710766 0.6796448796 N -0.4826460000 1 N1_0 N 0.0572343273 1.1757565009 0.8776435996 N 0.6580224000 2 C4_0 C -0.0755540617 1.4035983387 0.9100163010 C3 -0.0094750000 2 C6_0 C -0.2036381785 1.3620181328 0.8332535126 C3 -0.1201610000 2 H7_0 H -0.1985118110 1.1075741081 0.7351476288 H 0.1201610000 0 O0_0 O 0.1008227581 1.0247170316 0.8341156044 O1 -0.3770620000 2 O1_0 O 0.0902380569 1.2798010555 0.9357281156 O1 -0.3770620000 2 C5_0 C -0.1608929795 1.4712482794 0.8970792307 C3 -0.1201610000 2 H4_0 H -0.0405824460 1.4853471312 0.9589035919 H 0.1201610000 0 H6_0 H -0.2709813132 1.4142505869 0.8226891240 H 0.1201610000 0 H5_0 H -0.1946518562 1.6112774506 0.9352223431 H 0.1201610000 0 O0_1 O -0.3471518560 0.3398693653 0.6110656464 O1 -0.3770620000 2 N1_1 N -0.3947643384 0.2749623311 0.6584423359 N 0.6580224000 2 O1_1 O -0.3672270733 0.1249340129 0.7150714202 O1 -0.3770620000 2 C3_1 C -0.4824431004 0.3680976869 0.6486378320 C3 -0.3694294000 2 C2_1 C -0.5418545660 0.2910443006 0.6995632396 C3 0.4659746000 2 C4_1 C -0.5090304186 0.5352088869 0.5849578416 C3 -0.0094750000 2 N0_1 N -0.5158140741 0.1279578444 0.7613242704 N -0.5066723000 2 C7_1 C -0.6266626144 0.3936361658 0.6822655717 C3 -0.1393062000 2 C5_1 C -0.5926332052 0.6270225951 0.5695550116 C3 -0.1201610000 2 H4_1 H -0.4613122097 0.5912418191 0.5487062557 H 0.1201610000 0 C8_1 C -0.5591435201 0.0172512762 0.8167701739 C3 0.4517458000 2 H0_1 H -0.4511167031 0.0825066458 0.7650031101 H 0.3325750000 0 C6_1 C -0.6510713392 0.5572617796 0.6193607663 C3 -0.1201610000 2 H7_1 H -0.6749130002 0.3491638359 0.7186393346 H 0.1201610000 0 H5_1 H -0.6126285038 0.7537113255 0.5198381365 H 0.1201610000 0 S0_1 S -0.6675147098 0.0110980651 0.8221584384 S2 -0.0456008000 3 C9_1 C -0.5176745208 -0.1234005624 0.8783864557 C3 -0.4854364000 2 H6_1 H -0.7171700487 0.6337919352 0.6102443157 H 0.1201610000 0 C11_1 C -0.6582192552 -0.1729481706 0.9058913722 C3 0.0995224000 2 C0_1 C -0.4290220373 -0.1588312507 0.8888024880 C2 0.5043514000 1 C10_1 C -0.5749536695 -0.2287509500 0.9282301474 C3 -0.1193350000 2 C1_1 C -0.7346260028 -0.2538751613 0.9430202124 C4 -0.1639421000 3 N2_1 N -0.3552808114 -0.1881748742 0.8976123075 N -0.4826460000 1 H8_1 H -0.5546661686 -0.3445956922 0.9789096922 H 0.1201610000 0 H1_1 H -0.7149694457 -0.3634178680 0.9950595499 H 0.0677642000 0 H2_1 H -0.7762121581 -0.4361177341 0.9131227487 H 0.0677642000 0 H3_1 H -0.7733747962 -0.0280770989 0.9503692102 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_119 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.7092783189 _cell_length_b 3.8765774353 _cell_length_c 30.7059641713 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.2770218604 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8238464133 0.6084470115 0.7322136526 S2 -0.0456008000 3 C8_0 C -0.8049453667 0.6722193732 0.6709464332 C3 0.4517458000 2 C11_0 C -0.9050825748 0.7780153971 0.7563163635 C3 0.0995224000 2 N0_0 N -0.7457845895 0.5936729245 0.6280715639 N -0.5066723000 2 C9_0 C -0.8601452317 0.8247243207 0.6696335243 C3 -0.4854364000 2 C1_0 C -0.9518985013 0.8058142546 0.8114290592 C4 -0.1639421000 3 C10_0 C -0.9165030213 0.8813664725 0.7185331439 C3 -0.1193350000 2 C2_0 C -0.6867118577 0.4429760385 0.6201779673 C3 0.4659746000 2 H0_0 H -0.7430733864 0.6596068096 0.5943379351 H 0.3325750000 0 C0_0 C -0.8574986805 0.9185266955 0.6244545786 C2 0.5043514000 1 H1_0 H -0.9650014414 0.5522632864 0.8297900653 H 0.0677642000 0 H2_0 H -0.9988982846 0.9339748086 0.8183673890 H 0.0677642000 0 H3_0 H -0.9288886268 0.9562213128 0.8294563380 H 0.0677642000 0 H8_0 H -0.9635965920 1.0008428651 0.7252135193 H 0.1201610000 0 C3_0 C -0.6316688187 0.3982548609 0.5699253972 C3 -0.3694294000 2 C7_0 C -0.6761577686 0.3249732709 0.6593173952 C3 -0.1393062000 2 N2_0 N -0.8534461433 0.9987266170 0.5862662327 N -0.4826460000 1 N1_0 N -0.6347923558 0.5094503290 0.5265128105 N 0.6580224000 2 C4_0 C -0.5704518658 0.2475926924 0.5610918536 C3 -0.0094750000 2 C6_0 C -0.6155064051 0.1749461474 0.6496808188 C3 -0.1201610000 2 H7_0 H -0.7160159434 0.3505306293 0.6981763332 H 0.1201610000 0 O0_0 O -0.6876156816 0.6605394183 0.5320291236 O1 -0.3770620000 2 O1_0 O -0.5850877153 0.4584515519 0.4839807737 O1 -0.3770620000 2 C5_0 C -0.5618943749 0.1368316331 0.6003055774 C3 -0.1201610000 2 H4_0 H -0.5299717451 0.2256130117 0.5224321084 H 0.1201610000 0 H6_0 H -0.6102167763 0.0857741296 0.6812274262 H 0.1201610000 0 H5_0 H -0.5140202412 0.0213221194 0.5925434192 H 0.1201610000 0 N2_1 N -0.8508534826 0.3752615510 0.8394904438 N -0.4826460000 1 C0_1 C -0.8536250704 0.2677248298 0.8761304986 C2 0.5043514000 1 C9_1 C -0.8566136135 0.1429991513 0.9202021426 C3 -0.4854364000 2 C8_1 C -0.8019203712 -0.0211747156 0.9208587126 C3 0.4517458000 2 C10_1 C -0.9146661848 0.1702700336 0.9690389903 C3 -0.1193350000 2 S0_1 S -0.8233018920 -0.1279463959 0.9815594239 S2 -0.0456008000 3 N0_1 N -0.7423346805 -0.0939723625 0.8779039410 N -0.5066723000 2 C11_1 C -0.9050299203 0.0341827956 1.0061234790 C3 0.0995224000 2 H8_1 H -0.9618897139 0.2893077612 0.9760039050 H 0.1201610000 0 C2_1 C -0.6841465562 -0.2531667729 0.8704647479 C3 0.4659746000 2 H0_1 H -0.7403622262 -0.0402974679 0.8441066729 H 0.3325750000 0 C1_1 C -0.9538610673 0.0188365988 1.0609992041 C4 -0.1639421000 3 C3_1 C -0.6318111080 -0.3392310953 0.8206717383 C3 -0.3694294000 2 C7_1 C -0.6721074674 -0.3400230793 0.9100597513 C3 -0.1393062000 2 H1_1 H -0.9661723150 -0.2481109653 1.0745927088 H 0.0677642000 0 H2_1 H -1.0010886413 0.1500150925 1.0691788477 H 0.0677642000 0 H3_1 H -0.9326892384 0.1448223878 1.0822181911 H 0.0677642000 0 N1_1 N -0.6362942917 -0.2567601514 0.7768062925 N 0.6580224000 2 C4_1 C -0.5724369489 -0.5078992825 0.8126763691 C3 -0.0094750000 2 C6_1 C -0.6132699254 -0.5061036953 0.9012705870 C3 -0.1201610000 2 H7_1 H -0.7084108554 -0.2691614069 0.9484675788 H 0.1201610000 0 O0_1 O -0.5901737168 -0.3522565452 0.7348583261 O1 -0.3770620000 2 O1_1 O -0.6866590671 -0.0857781682 0.7814173526 O1 -0.3770620000 2 C5_1 C -0.5628772471 -0.5929530649 0.8523909594 C3 -0.1201610000 2 H4_1 H -0.5344708183 -0.5693649393 0.7742840470 H 0.1201610000 0 H6_1 H -0.6066717446 -0.5683944956 0.9331935610 H 0.1201610000 0 H5_1 H -0.5168156326 -0.7264270261 0.8453465341 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_120 _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 7.1457929860 _cell_length_b 14.1893052491 _cell_length_c 23.1840524915 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5172007509 0.2974292827 0.8671232626 S2 -0.0456008000 3 C8_0 C 0.5511385710 0.1780944416 0.8584229898 C3 0.4517458000 2 C11_0 C 0.4824112238 0.2877213932 0.9408887884 C3 0.0995224000 2 N0_0 N 0.5882355135 0.1325784252 0.8075012270 N -0.5066723000 2 C9_0 C 0.5397021092 0.1324173936 0.9121181221 C3 -0.4854364000 2 C1_0 C 0.4429199058 0.3745686308 0.9750938112 C4 -0.1639421000 3 C10_0 C 0.4985447629 0.1959460179 0.9584257914 C3 -0.1193350000 2 C2_0 C 0.5707659717 0.1619267704 0.7513273513 C3 0.4659746000 2 H0_0 H 0.6333842780 0.0632599206 0.8097903171 H 0.3325750000 0 C0_0 C 0.5700056642 0.0349853101 0.9195496385 C2 0.5043514000 1 H1_0 H 0.4042487682 0.3555558217 1.0193464450 H 0.0677642000 0 H2_0 H 0.3264781991 0.4151670782 0.9564914460 H 0.0677642000 0 H3_0 H 0.5667255925 0.4206326362 0.9765270008 H 0.0677642000 0 H8_0 H 0.4789774650 0.1718483139 1.0026248759 H 0.1201610000 0 C3_0 C 0.6192469813 0.0997421609 0.7048972461 C3 -0.3694294000 2 C7_0 C 0.5045089910 0.2521887585 0.7357031611 C3 -0.1393062000 2 N2_0 N 0.5987985406 -0.0456002378 0.9262965801 N -0.4826460000 1 N1_0 N 0.6968054609 0.0079782386 0.7142174357 N 0.6580224000 2 C4_0 C 0.5977908017 0.1279663772 0.6470464784 C3 -0.0094750000 2 C6_0 C 0.4879737285 0.2792276183 0.6786574488 C3 -0.1201610000 2 H7_0 H 0.4629796999 0.3023828234 0.7686529189 H 0.1201610000 0 O0_0 O 0.7134346589 -0.0231224732 0.7653931768 O1 -0.3770620000 2 O1_0 O 0.7495116400 -0.0393423990 0.6719875837 O1 -0.3770620000 2 C5_0 C 0.5337106428 0.2170306320 0.6337481111 C3 -0.1201610000 2 H4_0 H 0.6354560464 0.0775480535 0.6137168098 H 0.1201610000 0 H6_0 H 0.4386436232 0.3498906478 0.6687722925 H 0.1201610000 0 H5_0 H 0.5199764032 0.2395195029 0.5891041439 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_121 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5862808162 _cell_length_b 10.7066929483 _cell_length_c 14.7447259101 _cell_angle_alpha 86.3670058100 _cell_angle_beta 82.6324625809 _cell_angle_gamma 85.9520199421 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9429629344 0.7828263938 0.2168297606 S2 -0.0456008000 3 C8_0 C 1.0622196843 0.8111017233 0.1106881115 C3 0.4517458000 2 C11_0 C 0.9213742685 0.6264942447 0.1977778534 C3 0.0995224000 2 N0_0 N 1.1330473171 0.9217569101 0.0776017380 N -0.5066723000 2 C9_0 C 1.0811816526 0.7020174743 0.0612647146 C3 -0.4854364000 2 C1_0 C 0.8354256989 0.5410729355 0.2715854086 C4 -0.1639421000 3 C10_0 C 0.9994901078 0.5984219071 0.1119969839 C3 -0.1193350000 2 C2_0 C 1.1396375837 1.0325170086 0.1186944113 C3 0.4659746000 2 H0_0 H 1.2077914753 0.9225079634 0.0136489708 H 0.3325750000 0 C0_0 C 1.1761201076 0.6952476622 -0.0269446254 C2 0.5043514000 1 H1_0 H 0.7088100026 0.5827220872 0.3046464357 H 0.0677642000 0 H2_0 H 0.9210639095 0.5173308787 0.3257253764 H 0.0677642000 0 H3_0 H 0.8102838213 0.4535775031 0.2419336717 H 0.0677642000 0 H8_0 H 1.0020200415 0.5053799223 0.0860443118 H 0.1201610000 0 C3_0 C 1.2435358712 1.1304956683 0.0733955541 C3 -0.3694294000 2 C7_0 C 1.0481159246 1.0569205488 0.2061504036 C3 -0.1393062000 2 N2_0 N 1.2547270060 0.6887587567 -0.1004473950 N -0.4826460000 1 N1_0 N 1.3421879385 1.1198396071 -0.0158366968 N 0.6580224000 2 C4_0 C 1.2545957508 1.2432470971 0.1157722712 C3 -0.0094750000 2 C6_0 C 1.0602719567 1.1687390842 0.2464035454 C3 -0.1201610000 2 H7_0 H 0.9644424325 0.9880544773 0.2439176081 H 0.1201610000 0 O0_0 O 1.4340358463 1.2071373608 -0.0495956010 O1 -0.3770620000 2 O1_0 O 1.3341588575 1.0216635031 -0.0588705493 O1 -0.3770620000 2 C5_0 C 1.1640217081 1.2628050327 0.2014879377 C3 -0.1201610000 2 H4_0 H 1.3381994252 1.3129256995 0.0788026147 H 0.1201610000 0 H6_0 H 0.9883464091 1.1834667604 0.3140964682 H 0.1201610000 0 H5_0 H 1.1726821960 1.3500233143 0.2341838953 H 0.1201610000 0 O1_1 O 0.7526583031 0.8095095107 0.4083624567 O1 -0.3770620000 2 N1_1 N 0.7525903160 0.8946246922 0.4621579048 N 0.6580224000 2 O0_1 O 0.8423724558 0.9899833372 0.4406996447 O1 -0.3770620000 2 C3_1 C 0.6475110356 0.8843104922 0.5500713472 C3 -0.3694294000 2 C2_1 C 0.6271038892 0.9821502212 0.6134241369 C3 0.4659746000 2 C4_1 C 0.5604034159 0.7724553131 0.5707019524 C3 -0.0094750000 2 N0_1 N 0.7099491569 1.0919081093 0.5916057508 N -0.5066723000 2 C7_1 C 0.5166514810 0.9589714518 0.6967361174 C3 -0.1393062000 2 C5_1 C 0.4523798501 0.7542035742 0.6524444076 C3 -0.1201610000 2 H4_1 H 0.5814312565 0.7019511663 0.5198251780 H 0.1201610000 0 C8_1 C 0.6935903318 1.2024915942 0.6349257919 C3 0.4517458000 2 H0_1 H 0.7895517918 1.0890158352 0.5291577424 H 0.3325750000 0 C6_1 C 0.4317338896 0.8485158179 0.7156094629 C3 -0.1201610000 2 H7_1 H 0.4976320869 1.0273640760 0.7490090188 H 0.1201610000 0 H5_1 H 0.3842251553 0.6678520130 0.6675074813 H 0.1201610000 0 S0_1 S 0.5785055326 1.2281734595 0.7414750721 S2 -0.0456008000 3 C9_1 C 0.7703863666 1.3130859991 0.5974652265 C3 -0.4854364000 2 H6_1 H 0.3501365698 0.8337370794 0.7812582230 H 0.1201610000 0 C11_1 C 0.6277996193 1.3844464280 0.7366969272 C3 0.0995224000 2 C0_1 C 0.8785478315 1.3208007060 0.5123839400 C2 0.5043514000 1 C10_1 C 0.7293007059 1.4157590543 0.6558473438 C3 -0.1193350000 2 C1_1 C 0.5610159696 1.4624044063 0.8158834878 C4 -0.1639421000 3 N2_1 N 0.9702047704 1.3269042549 0.4421181912 N -0.4826460000 1 H8_1 H 0.7758037312 1.5089695496 0.6369464977 H 0.1201610000 0 H1_1 H 0.5335377080 1.5603307429 0.7926402459 H 0.0677642000 0 H2_1 H 0.6595047211 1.4601438810 0.8646685895 H 0.0677642000 0 H3_1 H 0.4380134837 1.4287225041 0.8538888692 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 3.9059422490 _cell_length_b 20.0786543388 _cell_length_c 30.1533458320 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.2483580237 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9689551703 0.8474981502 -0.0791675447 S2 -0.0456008000 3 C8_0 C -1.0559771091 0.8295898260 -0.0251645183 C3 0.4517458000 2 C11_0 C -1.1051761724 0.9295603648 -0.0750857443 C3 0.0995224000 2 N0_0 N -1.0093540064 0.7697914735 -0.0034972882 N -0.5066723000 2 C9_0 C -1.1925686815 0.8856356327 -0.0048868779 C3 -0.4854364000 2 C1_0 C -1.0936377106 0.9768812639 -0.1129932103 C4 -0.1639421000 3 C10_0 C -1.2166938415 0.9418664252 -0.0339203251 C3 -0.1193350000 2 C2_0 C -0.8915590597 0.7094816498 -0.0169526413 C3 0.4659746000 2 H0_0 H -1.0882693073 0.7671916716 0.0285688208 H 0.3325750000 0 C0_0 C -1.3065823641 0.8840623989 0.0383588250 C2 0.5043514000 1 H1_0 H -1.2149137928 1.0238991770 -0.1042188311 H 0.0677642000 0 H2_0 H -1.2286701429 0.9564172620 -0.1431881465 H 0.0677642000 0 H3_0 H -0.8290588967 0.9876853504 -0.1207260397 H 0.0677642000 0 H8_0 H -1.3137110085 0.9901716879 -0.0245737980 H 0.1201610000 0 C3_0 C -0.9125456674 0.6521515044 0.0111942119 C3 -0.3694294000 2 C7_0 C -0.7490236131 0.6994021249 -0.0582401944 C3 -0.1393062000 2 N2_0 N -1.4081699476 0.8814283388 0.0739430469 N -0.4826460000 1 N1_0 N -1.0584777785 0.6546852975 0.0532987666 N 0.6580224000 2 C4_0 C -0.8017199251 0.5893839235 -0.0026662025 C3 -0.0094750000 2 C6_0 C -0.6390356546 0.6373045042 -0.0710407487 C3 -0.1201610000 2 H7_0 H -0.7209363589 0.7411145483 -0.0806720335 H 0.1201610000 0 O0_0 O -1.0996128426 0.6017265845 0.0740673459 O1 -0.3770620000 2 O1_0 O -1.1480543132 0.7103216599 0.0686453541 O1 -0.3770620000 2 C5_0 C -0.6668524233 0.5814821061 -0.0433447982 C3 -0.1201610000 2 H4_0 H -0.8272594658 0.5476593319 0.0198168130 H 0.1201610000 0 H6_0 H -0.5286862691 0.6325142221 -0.1030349816 H 0.1201610000 0 H5_0 H -0.5840897336 0.5325234182 -0.0537211863 H 0.1201610000 0 N2_1 N -0.7081305447 0.8704950588 -0.1730571020 N -0.4826460000 1 C0_1 C -0.6241745519 0.8781337544 -0.2092065177 C2 0.5043514000 1 C9_1 C -0.5276604295 0.8850695568 -0.2529985157 C3 -0.4854364000 2 C8_1 C -0.3728627207 0.8331573930 -0.2754740190 C3 0.4517458000 2 C10_1 C -0.5845435659 0.9429897427 -0.2800058606 C3 -0.1193350000 2 S0_1 S -0.3110771870 0.8567098311 -0.3293493063 S2 -0.0456008000 3 N0_1 N -0.2826162878 0.7739384690 -0.2552043125 N -0.5066723000 2 C11_1 C -0.4803553385 0.9357331578 -0.3220806168 C3 0.0995224000 2 H8_1 H -0.7064485867 0.9879175170 -0.2685537933 H 0.1201610000 0 C2_1 C -0.1266195991 0.7180185485 -0.2701077432 C3 0.4659746000 2 H0_1 H -0.3265752172 0.7696959544 -0.2217671702 H 0.3325750000 0 C1_1 C -0.5022582829 0.9847468299 -0.3592334663 C4 -0.1639421000 3 C3_1 C -0.0408372075 0.6643054509 -0.2398863443 C3 -0.3694294000 2 C7_1 C -0.0424871094 0.7094324517 -0.3145966270 C3 -0.1393062000 2 H1_1 H -0.6507777033 0.9645219198 -0.3885826170 H 0.0677642000 0 H2_1 H -0.2469751531 0.9981425798 -0.3693224913 H 0.0677642000 0 H3_1 H -0.6280056194 1.0302728452 -0.3485978141 H 0.0677642000 0 N1_1 N -0.1211259179 0.6651807657 -0.1942135205 N 0.6580224000 2 C4_1 C 0.1227593959 0.6067359474 -0.2544240153 C3 -0.0094750000 2 C6_1 C 0.1181770959 0.6522969792 -0.3282092590 C3 -0.1201610000 2 H7_1 H -0.1078434719 0.7477232726 -0.3393026258 H 0.1201610000 0 O0_1 O -0.2819031036 0.7142942725 -0.1794939023 O1 -0.3770620000 2 O1_1 O -0.0343299230 0.6168821224 -0.1698341726 O1 -0.3770620000 2 C5_1 C 0.2023979753 0.6003768389 -0.2980560889 C3 -0.1201610000 2 H4_1 H 0.1843291759 0.5677829790 -0.2300451045 H 0.1201610000 0 H6_1 H 0.1795227529 0.6478480089 -0.3627680553 H 0.1201610000 0 H5_1 H 0.3312081236 0.5558133219 -0.3088992431 H 0.1201610000 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 15.5288124446 _cell_length_b 3.8853156822 _cell_length_c 40.2092983445 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.8767240768 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8559341583 0.2612255732 0.6635352921 S2 -0.0456008000 3 C8_0 C -0.9580112948 0.3343423484 0.6546142028 C3 0.4517458000 2 C11_0 C -0.8878858765 0.4398410589 0.7040914758 C3 0.0995224000 2 N0_0 N -0.9846180837 0.2487993808 0.6254580635 N -0.5066723000 2 C9_0 C -1.0144394322 0.4995904633 0.6822521645 C3 -0.4854364000 2 C1_0 C -0.8247433369 0.4587173581 0.7269601292 C4 -0.1639421000 3 C10_0 C -0.9733056188 0.5552770018 0.7101242758 C3 -0.1193350000 2 C2_0 C -0.9420527387 0.0859313832 0.5961324294 C3 0.4659746000 2 H0_0 H -1.0486974468 0.3160824759 0.6244368943 H 0.3325750000 0 C0_0 C -1.1002310197 0.6087090947 0.6812158848 C2 0.5043514000 1 H1_0 H -0.8039752558 0.2021651871 0.7335674117 H 0.0677642000 0 H2_0 H -0.8562367842 0.5909842986 0.7507382082 H 0.0677642000 0 H3_0 H -0.7646748772 0.6001076641 0.7146257935 H 0.0677642000 0 H8_0 H -1.0061461965 0.6825373432 0.7336767114 H 0.1201610000 0 C3_0 C -0.9864234592 0.0388695085 0.5688148058 C3 -0.3694294000 2 C7_0 C -0.8545861126 -0.0400884179 0.5907508164 C3 -0.1393062000 2 N2_0 N -1.1706886945 0.7045679616 0.6795602242 N -0.4826460000 1 N1_0 N -1.0728681000 0.1748872888 0.5698317375 N 0.6580224000 2 C4_0 C -0.9443251428 -0.1314889188 0.5386803447 C3 -0.0094750000 2 C6_0 C -0.8140994529 -0.2052330367 0.5607551633 C3 -0.1201610000 2 H7_0 H -0.8170966298 -0.0085252014 0.6103233923 H 0.1201610000 0 O0_0 O -1.1038894790 0.1523972638 0.5438778338 O1 -0.3770620000 2 O1_0 O -1.1157216159 0.3210462809 0.5967186725 O1 -0.3770620000 2 C5_0 C -0.8590222209 -0.2530176491 0.5344578514 C3 -0.1201610000 2 H4_0 H -0.9805154845 -0.1641693641 0.5187448386 H 0.1201610000 0 H6_0 H -0.7463427099 -0.2965772470 0.5577800077 H 0.1201610000 0 H5_0 H -0.8274915410 -0.3838108118 0.5109111281 H 0.1201610000 0 N2_1 N -0.6689615208 -0.0530415122 0.6729278804 N -0.4826460000 1 C0_1 C -0.5986876745 0.0442474551 0.6746789521 C2 0.5043514000 1 C9_1 C -0.5135920940 0.1548485312 0.6765344191 C3 -0.4854364000 2 C8_1 C -0.4535366630 0.3041072916 0.6488660647 C3 0.4517458000 2 C10_1 C -0.4777233428 0.1209776247 0.7060877595 C3 -0.1193350000 2 S0_1 S -0.3546663190 0.3930239795 0.6600595089 S2 -0.0456008000 3 N0_1 N -0.4754069510 0.3784113411 0.6184499395 N -0.5066723000 2 C11_1 C -0.3926482744 0.2370316488 0.7013298032 C3 0.0995224000 2 H8_1 H -0.5138673673 0.0065769281 0.7298553857 H 0.1201610000 0 C2_1 C -0.4260897665 0.5083799576 0.5883468073 C3 0.4659746000 2 H0_1 H -0.5411823067 0.3491085254 0.6175293979 H 0.3325750000 0 C1_1 C -0.3339074872 0.2293195136 0.7259536170 C4 -0.1639421000 3 C3_1 C -0.4681367552 0.6089017372 0.5615292340 C3 -0.3694294000 2 C7_1 C -0.3334653314 0.5502551843 0.5819301747 C3 -0.1393062000 2 H1_1 H -0.3683575470 0.1012977369 0.7495949222 H 0.0677642000 0 H2_1 H -0.3147549817 0.4887939347 0.7323873159 H 0.0677642000 0 H3_1 H -0.2726519248 0.0876958494 0.7152471350 H 0.0677642000 0 N1_1 N -0.5616152176 0.5741107879 0.5642716600 N 0.6580224000 2 C4_1 C -0.4185883414 0.7471677232 0.5308152393 C3 -0.0094750000 2 C6_1 C -0.2859651747 0.6866576717 0.5514376613 C3 -0.1201610000 2 H7_1 H -0.2970342787 0.4651611303 0.6005586608 H 0.1201610000 0 O0_1 O -0.6085832853 0.4225301893 0.5899562821 O1 -0.3770620000 2 O1_1 O -0.5945849011 0.6926308638 0.5411245550 O1 -0.3770620000 2 C5_1 C -0.3282421933 0.7878123263 0.5256610439 C3 -0.1201610000 2 H4_1 H -0.4530403364 0.8180481449 0.5111525522 H 0.1201610000 0 H6_1 H -0.2145746050 0.7122281083 0.5477086310 H 0.1201610000 0 H5_1 H -0.2908511296 0.8951062827 0.5017190340 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_124 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.4150907542 _cell_length_b 3.8950521798 _cell_length_c 15.1026487888 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.6662788228 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3306326393 0.5547930564 -0.2507960991 S2 -0.0456008000 3 C8_0 C -0.3256790775 0.4374126791 -0.1443504808 C3 0.4517458000 2 C11_0 C -0.3509134923 0.4041944671 -0.2387919730 C3 0.0995224000 2 N0_0 N -0.3109959088 0.4919263805 -0.1022917516 N -0.5066723000 2 C9_0 C -0.3393789027 0.2793884255 -0.1017545494 C3 -0.4854364000 2 C1_0 C -0.3627818662 0.4338334944 -0.3126744061 C4 -0.1639421000 3 C10_0 C -0.3535712619 0.2638258877 -0.1566086801 C3 -0.1193350000 2 C2_0 C -0.2963424479 0.6412449340 -0.1297528809 C3 0.4659746000 2 H0_0 H -0.3106069082 0.4197989999 -0.0361827759 H 0.3325750000 0 C0_0 C -0.3386955091 0.1503461456 -0.0149381611 C2 0.5043514000 1 H1_0 H -0.3745743431 0.3100246139 -0.2933144736 H 0.0677642000 0 H2_0 H -0.3577275636 0.3089467959 -0.3727214035 H 0.0677642000 0 H3_0 H -0.3653168017 0.7033040866 -0.3289995317 H 0.0677642000 0 H8_0 H -0.3652599603 0.1453578389 -0.1356069748 H 0.1201610000 0 C3_0 C -0.2832064607 0.6879007225 -0.0680838290 C3 -0.3694294000 2 C7_0 C -0.2932215857 0.7539572215 -0.2175071667 C3 -0.1393062000 2 N2_0 N -0.3377343691 0.0418013174 0.0571485825 N -0.4826460000 1 N1_0 N -0.2842634548 0.5662739454 0.0215919681 N 0.6580224000 2 C4_0 C -0.2682707235 0.8493011320 -0.0944703341 C3 -0.0094750000 2 C6_0 C -0.2783629053 0.9103782963 -0.2421631238 C3 -0.1201610000 2 H7_0 H -0.3023797712 0.7127165556 -0.2682693383 H 0.1201610000 0 O0_0 O -0.2972926296 0.4120639692 0.0488875367 O1 -0.3770620000 2 O1_0 O -0.2722234817 0.6100558786 0.0709945853 O1 -0.3770620000 2 C5_0 C -0.2658002970 0.9617758106 -0.1804363874 C3 -0.1201610000 2 H4_0 H -0.2586678361 0.8817887597 -0.0457649744 H 0.1201610000 0 H6_0 H -0.2765291124 0.9930179799 -0.3106388668 H 0.1201610000 0 H5_0 H -0.2541683475 1.0871550458 -0.1995793111 H 0.1201610000 0 H4_1 H -0.3833001415 0.6564469002 -0.1414720883 H 0.1201610000 0 C4_1 C -0.3928027820 0.6809405187 -0.0894209167 C3 -0.0094750000 2 C3_1 C -0.4079844535 0.8340020449 -0.1115204145 C3 -0.3694294000 2 C5_1 C -0.3901228638 0.5667475186 -0.0044076373 C3 -0.1201610000 2 N1_1 N -0.4093347984 0.9520804014 -0.2010801807 N 0.6580224000 2 C2_1 C -0.4211117187 0.8727766049 -0.0462833669 C3 0.4659746000 2 C6_1 C -0.4027847803 0.6066780562 0.0604799865 C3 -0.1201610000 2 H5_1 H -0.3783157074 0.4486152674 0.0119992467 H 0.1201610000 0 O0_1 O -0.4224052096 1.1073681834 -0.2241872892 O1 -0.3770620000 2 O1_1 O -0.3975059263 0.9034236108 -0.2544805597 O1 -0.3770620000 2 N0_1 N -0.4359211833 1.0168271225 -0.0694953859 N -0.5066723000 2 C7_1 C -0.4178336478 0.7564195945 0.0401976903 C3 -0.1393062000 2 H6_1 H -0.4008791684 0.5205304342 0.1280879010 H 0.1201610000 0 C8_1 C -0.4507036220 1.0601138035 -0.0238851094 C3 0.4517458000 2 H0_1 H -0.4356128344 1.0926519350 -0.1354340870 H 0.3325750000 0 H7_1 H -0.4270354822 0.7892601658 0.0934277744 H 0.1201610000 0 S0_1 S -0.4554974736 0.9386693450 0.0837162752 S2 -0.0456008000 3 C9_1 C -0.4646233609 1.2094575083 -0.0630861079 C3 -0.4854364000 2 C11_1 C -0.4760028113 1.0760197948 0.0766168885 C3 0.0995224000 2 C0_1 C -0.4641049402 1.3435184384 -0.1496075829 C2 0.5043514000 1 C10_1 C -0.4788620008 1.2134813474 -0.0049741749 C3 -0.1193350000 2 C1_1 C -0.4878230744 1.0412021479 0.1535258226 C4 -0.1639421000 3 N2_1 N -0.4633065653 1.4586989271 -0.2212782776 N -0.4826460000 1 H8_1 H -0.4908344933 1.3158665382 -0.0239601043 H 0.1201610000 0 H1_1 H -0.4830627397 1.1738939393 0.2118891263 H 0.0677642000 0 H2_1 H -0.4898004565 0.7715088880 0.1722602399 H 0.0677642000 0 H3_1 H -0.4998810898 1.1528735390 0.1367405420 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_125 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9222243940 _cell_length_b 7.8438575349 _cell_length_c 38.7317043619 _cell_angle_alpha 89.1834384110 _cell_angle_beta 88.1221741211 _cell_angle_gamma 99.0706715197 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3655054865 0.3300161671 0.9109227767 S2 -0.0456008000 3 C8_0 C 0.5111763540 0.5454815014 0.9012936162 C3 0.4517458000 2 C11_0 C 0.5355114190 0.3446563980 0.9519285908 C3 0.0995224000 2 N0_0 N 0.4582583203 0.6359513981 0.8719334243 N -0.5066723000 2 C9_0 C 0.6934168831 0.6244650475 0.9289611538 C3 -0.4854364000 2 C1_0 C 0.5010689611 0.1914046761 0.9757235128 C4 -0.1639421000 3 C10_0 C 0.7012482224 0.5082904844 0.9574836032 C3 -0.1193350000 2 C2_0 C 0.2848790532 0.5885033529 0.8425837476 C3 0.4659746000 2 H0_0 H 0.5510780809 0.7675506344 0.8714996977 H 0.3325750000 0 C0_0 C 0.8566943715 0.7975873183 0.9277442855 C2 0.5043514000 1 H1_0 H 0.6315459882 0.2284663094 0.9997633548 H 0.0677642000 0 H2_0 H 0.6175379438 0.0866051007 0.9639978980 H 0.0677642000 0 H3_0 H 0.2298007961 0.1391485706 0.9822623574 H 0.0677642000 0 H8_0 H 0.8280952988 0.5465223843 0.9813260983 H 0.1201610000 0 C3_0 C 0.2450821202 0.7168821776 0.8168970454 C3 -0.3694294000 2 C7_0 C 0.1378581432 0.4164558587 0.8357997570 C3 -0.1393062000 2 N2_0 N 0.9971056019 0.9410220865 0.9261964590 N -0.4826460000 1 N1_0 N 0.3814770496 0.8966231771 0.8203326221 N 0.6580224000 2 C4_0 C 0.0700661260 0.6706240670 0.7864893886 C3 -0.0094750000 2 C6_0 C -0.0341058822 0.3738504996 0.8057178140 C3 -0.1201610000 2 H7_0 H 0.1627019465 0.3130279564 0.8540771347 H 0.1201610000 0 O0_0 O 0.3201897678 1.0021223331 0.7978692702 O1 -0.3770620000 2 O1_0 O 0.5637338075 0.9447756640 0.8459061839 O1 -0.3770620000 2 C5_0 C -0.0673764912 0.5007985974 0.7806254559 C3 -0.1201610000 2 H4_0 H 0.0470420831 0.7729429675 0.7678567556 H 0.1201610000 0 H6_0 H -0.1446040844 0.2394578851 0.8018844103 H 0.1201610000 0 H5_0 H -0.2016980002 0.4663589039 0.7569389975 H 0.1201610000 0 H3_1 H 0.7147825093 0.0664582583 0.7489157346 H 0.0677642000 0 C1_1 C 0.8719024555 0.1078334932 0.7254273019 C4 -0.1639421000 3 C11_1 C 0.8569111352 -0.0404743290 0.7016124071 C3 0.0995224000 2 H1_1 H 1.1369872390 0.1557510807 0.7328724423 H 0.0677642000 0 H2_1 H 0.7715851117 0.2160971188 0.7131773299 H 0.0677642000 0 S0_1 S 1.0615016710 -0.0162587213 0.6609201258 S2 -0.0456008000 3 C10_1 C 0.6860020809 -0.2053497887 0.7067057676 C3 -0.1193350000 2 C8_1 C 0.9240624506 -0.2292143975 0.6507125263 C3 0.4517458000 2 C9_1 C 0.7194045718 -0.3149417325 0.6780755332 C3 -0.4854364000 2 H8_1 H 0.5310902721 -0.2482416238 0.7299420922 H 0.1201610000 0 N0_1 N 0.9962534937 -0.3102679750 0.6208524370 N -0.5066723000 2 C0_1 C 0.5568524427 -0.4877053934 0.6765531180 C2 0.5043514000 1 C2_1 C 1.1906302082 -0.2529094961 0.5916999809 C3 0.4659746000 2 H0_1 H 0.8896492448 -0.4394882731 0.6190095659 H 0.3325750000 0 N2_1 N 0.4175981045 -0.6308451515 0.6749789771 N -0.4826460000 1 C3_1 C 1.2217489732 -0.3683600068 0.5637555984 C3 -0.3694294000 2 C7_1 C 1.3677145328 -0.0821668973 0.5872355350 C3 -0.1393062000 2 N1_1 N 1.0538913339 -0.5448412944 0.5644876422 N 0.6580224000 2 C4_1 C 1.4176300660 -0.3109633803 0.5336177702 C3 -0.0094750000 2 C6_1 C 1.5632713171 -0.0289967816 0.5574810097 C3 -0.1201610000 2 H7_1 H 1.3536239061 0.0117153463 0.6073878927 H 0.1201610000 0 O0_1 O 1.0961022529 -0.6382560398 0.5394054063 O1 -0.3770620000 2 O1_1 O 0.8637345197 -0.6027072768 0.5905103433 O1 -0.3770620000 2 C5_1 C 1.5893664628 -0.1437026510 0.5303715772 C3 -0.1201610000 2 H4_1 H 1.4281642004 -0.4010336615 0.5127648732 H 0.1201610000 0 H6_1 H 1.6969043914 0.1038191835 0.5554078087 H 0.1201610000 0 H5_1 H 1.7417612046 -0.1027908956 0.5068910229 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_126 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.3809708158 _cell_length_b 23.2335696217 _cell_length_c 11.0165618116 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.0311825197 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0157045598 0.1624101632 0.3004681099 S2 -0.0456008000 3 C8_0 C -0.1225224374 0.1775880708 0.1891905064 C3 0.4517458000 2 C11_0 C -0.0342871066 0.0885825032 0.2848695710 C3 0.0995224000 2 N0_0 N -0.1598269202 0.2311687000 0.1524075547 N -0.5066723000 2 C9_0 C -0.1696431476 0.1261236273 0.1407911173 C3 -0.4854364000 2 C1_0 C 0.0368994766 0.0491866205 0.3652686010 C4 -0.1639421000 3 C10_0 C -0.1182420663 0.0759847202 0.1962512399 C3 -0.1193350000 2 C2_0 C -0.1253850525 0.2851159513 0.1893098211 C3 0.4659746000 2 H0_0 H -0.2269038488 0.2332100518 0.0852270911 H 0.3325750000 0 C0_0 C -0.2632186832 0.1249608910 0.0512719132 C2 0.5043514000 1 H1_0 H -0.0256199018 0.0093258161 0.3811593335 H 0.0677642000 0 H2_0 H 0.0444899803 0.0690274905 0.4546358620 H 0.0677642000 0 H3_0 H 0.1468345612 0.0376662781 0.3239965118 H 0.0677642000 0 H8_0 H -0.1447174115 0.0324618468 0.1700576348 H 0.1201610000 0 C3_0 C -0.1823777858 0.3351613702 0.1363970943 C3 -0.3694294000 2 C7_0 C -0.0337577229 0.2951851918 0.2787902838 C3 -0.1393062000 2 N2_0 N -0.3423999907 0.1245468321 -0.0221637022 N -0.4826460000 1 N1_0 N -0.2770924699 0.3317175673 0.0455095304 N 0.6580224000 2 C4_0 C -0.1465511363 0.3908254465 0.1723843506 C3 -0.0094750000 2 C6_0 C 0.0012772375 0.3502977655 0.3115160489 C3 -0.1201610000 2 H7_0 H 0.0129311557 0.2596039022 0.3237784356 H 0.1201610000 0 O0_0 O -0.3107030197 0.2827330127 0.0070810869 O1 -0.3770620000 2 O1_0 O -0.3245720428 0.3768250820 0.0045293824 O1 -0.3770620000 2 C5_0 C -0.0548932712 0.3987334527 0.2585785214 C3 -0.1201610000 2 H4_0 H -0.1944728515 0.4269944537 0.1302009341 H 0.1201610000 0 H6_0 H 0.0735779257 0.3559115983 0.3797656814 H 0.1201610000 0 H5_0 H -0.0276507485 0.4416664555 0.2874576699 H 0.1201610000 0 O1_1 O 0.1891095214 0.1905061926 0.4985658732 O1 -0.3770620000 2 N1_1 N 0.2284152444 0.2362587629 0.5427245175 N 0.6580224000 2 O0_1 O 0.1873026378 0.2847425619 0.5071915964 O1 -0.3770620000 2 C3_1 C 0.3210484358 0.2342745354 0.6356368455 C3 -0.3694294000 2 C2_1 C 0.3749756683 0.2850758004 0.6880496439 C3 0.4659746000 2 C4_1 C 0.3564543017 0.1790841363 0.6746170823 C3 -0.0094750000 2 N0_1 N 0.3390047974 0.3386518304 0.6496922904 N -0.5066723000 2 C7_1 C 0.4656675793 0.2761533683 0.7787239889 C3 -0.1393062000 2 C5_1 C 0.4434148305 0.1723241558 0.7647250491 C3 -0.1201610000 2 H4_1 H 0.3116461483 0.1424324722 0.6316403543 H 0.1201610000 0 C8_1 C 0.3790435873 0.3925720516 0.6823513991 C3 0.4517458000 2 H0_1 H 0.2731280206 0.3358745008 0.5818664473 H 0.3325750000 0 C6_1 C 0.4984407565 0.2214376922 0.8159114806 C3 -0.1201610000 2 H7_1 H 0.5120532595 0.3123341272 0.8220370566 H 0.1201610000 0 H5_1 H 0.4693646187 0.1298272480 0.7967024530 H 0.1201610000 0 S0_1 S 0.4736518568 0.4092159671 0.8011586190 S2 -0.0456008000 3 C9_1 C 0.3484313337 0.4432868334 0.6211614905 C3 -0.4854364000 2 H6_1 H 0.5681406552 0.2167053189 0.8864342506 H 0.1201610000 0 C11_1 C 0.4783869242 0.4822063407 0.7678755684 C3 0.0995224000 2 C0_1 C 0.2724724403 0.4438382633 0.5194825397 C2 0.5043514000 1 C10_1 C 0.4061189165 0.4937445946 0.6707077519 C3 -0.1193350000 2 C1_1 C 0.5611416480 0.5216678827 0.8396882759 C4 -0.1639421000 3 N2_1 N 0.2092242129 0.4443423640 0.4348969520 N -0.4826460000 1 H8_1 H 0.3950958227 0.5365453271 0.6325613588 H 0.1201610000 0 H1_1 H 0.4919874489 0.5556868984 0.8854956341 H 0.0677642000 0 H2_1 H 0.6094861627 0.4980799868 0.9100429579 H 0.0677642000 0 H3_1 H 0.6490587050 0.5422222117 0.7782662657 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_127 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 28.6356183814 _cell_length_b 3.9028678297 _cell_length_c 42.2548548421 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.0107552928 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1471068454 0.6803094767 -0.5685265641 S2 -0.0456008000 3 C8_0 C -0.0876474991 0.6421769160 -0.5722139161 C3 0.4517458000 2 C11_0 C -0.1402320813 0.8476477550 -0.5305007431 C3 0.0995224000 2 N0_0 N -0.0656860744 0.5359382021 -0.5986176437 N -0.5066723000 2 C9_0 C -0.0634540406 0.7573255282 -0.5444537469 C3 -0.4854364000 2 C1_0 C -0.1822826531 0.9407154843 -0.5129127131 C4 -0.1639421000 3 C10_0 C -0.0939275511 0.8744983419 -0.5210297003 C3 -0.1193350000 2 C2_0 C -0.0826267960 0.3832230042 -0.6261254088 C3 0.4659746000 2 H0_0 H -0.0302699159 0.5880422121 -0.5993167409 H 0.3325750000 0 C0_0 C -0.0142647549 0.7545273259 -0.5407237780 C2 0.5043514000 1 H1_0 H -0.2048710308 1.1223570321 -0.5264351642 H 0.0677642000 0 H2_0 H -0.1710114301 1.0563581185 -0.4901346062 H 0.0677642000 0 H3_0 H -0.2038070921 0.7152751187 -0.5079547846 H 0.0677642000 0 H8_0 H -0.0809754167 0.9763971102 -0.4982281684 H 0.1201610000 0 C3_0 C -0.0523361355 0.3269535307 -0.6516142094 C3 -0.3694294000 2 C7_0 C -0.1294566388 0.2730657101 -0.6310942148 C3 -0.1393062000 2 N2_0 N 0.0266640886 0.7497691788 -0.5382228654 N -0.4826460000 1 N1_0 N -0.0051001633 0.4476259433 -0.6509480182 N 0.6580224000 2 C4_0 C -0.0687954736 0.1607332242 -0.6795885525 C3 -0.0094750000 2 C6_0 C -0.1450214506 0.1154442480 -0.6590057645 C3 -0.1201610000 2 H7_0 H -0.1542218551 0.3051300806 -0.6126735753 H 0.1201610000 0 O0_0 O 0.0177311271 0.4161473232 -0.6751226142 O1 -0.3770620000 2 O1_0 O 0.0125112984 0.5898378612 -0.6260390340 O1 -0.3770620000 2 C5_0 C -0.1147147076 0.0562352621 -0.6834857700 C3 -0.1201610000 2 H4_0 H -0.0438871530 0.1202712606 -0.6977841948 H 0.1201610000 0 H6_0 H -0.1812525440 0.0328826536 -0.6617492228 H 0.1201610000 0 H5_0 H -0.1276779670 -0.0723366365 -0.7050308581 H 0.1201610000 0 O0_1 O -0.2402556486 0.1980606265 -0.5808067846 O1 -0.3770620000 2 N1_1 N -0.2606646225 0.0119154584 -0.6012517207 N 0.6580224000 2 O1_1 O -0.2408157929 -0.0748814792 -0.6261488290 O1 -0.3770620000 2 C3_1 C -0.3073105345 -0.1009643391 -0.5967043358 C3 -0.3694294000 2 C2_1 C -0.3347602502 -0.2839499971 -0.6205946292 C3 0.4659746000 2 C4_1 C -0.3261591515 -0.0125862957 -0.5677500342 C3 -0.0094750000 2 N0_1 N -0.3154286790 -0.3742355834 -0.6484069238 N -0.5066723000 2 C7_1 C -0.3812965031 -0.3620297814 -0.6135445955 C3 -0.1393062000 2 C5_1 C -0.3716132135 -0.0953332680 -0.5616795143 C3 -0.1201610000 2 H4_1 H -0.3036132402 0.1277224612 -0.5507921159 H 0.1201610000 0 C8_1 C -0.3344264825 -0.5229988552 -0.6755405913 C3 0.4517458000 2 H0_1 H -0.2807550871 -0.2978362284 -0.6486202666 H 0.3325750000 0 C6_1 C -0.3991052410 -0.2704837067 -0.5849507103 C3 -0.1201610000 2 H7_1 H -0.4039623056 -0.5026801067 -0.6303846031 H 0.1201610000 0 H5_1 H -0.3866292954 -0.0214083323 -0.5395607732 H 0.1201610000 0 S0_1 S -0.3913783688 -0.6589798608 -0.6820131661 S2 -0.0456008000 3 C9_1 C -0.3089151763 -0.5837621282 -0.7024936534 C3 -0.4854364000 2 H6_1 H -0.4349642972 -0.3391026572 -0.5803560038 H 0.1201610000 0 C11_1 C -0.3821709215 -0.7892639487 -0.7204811383 C3 0.0995224000 2 C0_1 C -0.2615619926 -0.4899959434 -0.7042009705 C2 0.5043514000 1 C10_1 C -0.3367527974 -0.7347669030 -0.7278467053 C3 -0.1193350000 2 C1_1 C -0.4218160510 -0.9309889335 -0.7407662401 C4 -0.1639421000 3 N2_1 N -0.2224002702 -0.4056240036 -0.7051781662 N -0.4826460000 1 H8_1 H -0.3227524238 -0.7996419876 -0.7505908796 H 0.1201610000 0 H1_1 H -0.4475227065 -0.7316081810 -0.7478689225 H 0.0677642000 0 H2_1 H -0.4083485404 -1.0408943056 -0.7623502893 H 0.0677642000 0 H3_1 H -0.4408008425 -1.1308747416 -0.7284223595 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_128 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.7222531329 _cell_length_b 3.9322476747 _cell_length_c 39.3449077844 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.3212854611 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4146107441 1.3724268143 -0.5707887657 S2 -0.0456008000 3 C8_0 C 0.4665608578 1.4972008024 -0.5823103159 C3 0.4517458000 2 C11_0 C 0.4199490601 1.5248822224 -0.5295885481 C3 0.0995224000 2 N0_0 N 0.4872671765 1.4441932440 -0.6128888595 N -0.5066723000 2 C9_0 C 0.4869116272 1.6603970588 -0.5549915353 C3 -0.4854364000 2 C1_0 C 0.3841179728 1.4819319276 -0.5041181002 C4 -0.1639421000 3 C10_0 C 0.4598483088 1.6718717082 -0.5252521156 C3 -0.1193350000 2 C2_0 C 0.4743136239 1.2896806053 -0.6422424689 C3 0.4659746000 2 H0_0 H 0.5193989268 1.5249553221 -0.6148269222 H 0.3325750000 0 C0_0 C 0.5289651193 1.8009463892 -0.5577661022 C2 0.5043514000 1 H1_0 H 0.3532505601 1.5841194649 -0.5134957854 H 0.0677642000 0 H2_0 H 0.3928027972 1.6129212839 -0.4805457721 H 0.0677642000 0 H3_0 H 0.3790575664 1.2122466603 -0.4980002625 H 0.0677642000 0 H8_0 H 0.4696747725 1.7862265937 -0.5014008235 H 0.1201610000 0 C3_0 C 0.5042210708 1.2626576570 -0.6704268735 C3 -0.3694294000 2 C7_0 C 0.4322150972 1.1527012233 -0.6468777628 C3 -0.1393062000 2 N2_0 N 0.5636239226 1.9224418360 -0.5608337512 N -0.4826460000 1 N1_0 N 0.5470073156 1.4069389568 -0.6700015769 N 0.6580224000 2 C4_0 C 0.4919535598 1.0991609571 -0.7006129692 C3 -0.0094750000 2 C6_0 C 0.4208303814 0.9920931488 -0.6767888695 C3 -0.1201610000 2 H7_0 H 0.4076812118 1.1732005660 -0.6268262376 H 0.1201610000 0 O0_0 O 0.5700994608 1.3953935329 -0.6963371282 O1 -0.3770620000 2 O1_0 O 0.5606088469 1.5488641910 -0.6432236102 O1 -0.3770620000 2 C5_0 C 0.4508683446 0.9622208874 -0.7038895118 C3 -0.1201610000 2 H4_0 H 0.5161346162 1.0849283460 -0.7209661113 H 0.1201610000 0 H6_0 H 0.3881916012 0.8862330589 -0.6790527032 H 0.1201610000 0 H5_0 H 0.4419106434 0.8307072108 -0.7271279827 H 0.1201610000 0 O0_1 O 0.3227236200 0.9908594241 -0.5519771101 O1 -0.3770620000 2 N1_1 N 0.3015066258 0.9954439376 -0.5788446853 N 0.6580224000 2 O1_1 O 0.3173470679 1.1202296296 -0.6059927225 O1 -0.3770620000 2 C3_1 C 0.2580495074 0.8626326613 -0.5787298863 C3 -0.3694294000 2 C2_1 C 0.2290485854 0.9082788654 -0.6067045876 C3 0.4659746000 2 C4_1 C 0.2440694372 0.6965123238 -0.5489000418 C3 -0.0094750000 2 N0_1 N 0.2435426366 1.0662071893 -0.6356921134 N -0.5066723000 2 C7_1 C 0.1860208114 0.7867883777 -0.6021694050 C3 -0.1393062000 2 C5_1 C 0.2020098905 0.5764866104 -0.5456693071 C3 -0.1201610000 2 H4_1 H 0.2676326900 0.6652813795 -0.5287201803 H 0.1201610000 0 C8_1 C 0.2229688270 1.1630767906 -0.6648905068 C3 0.4517458000 2 H0_1 H 0.2764371078 1.1245384510 -0.6341447867 H 0.3325750000 0 C6_1 C 0.1728288705 0.6250390704 -0.5725382820 C3 -0.1201610000 2 H7_1 H 0.1624040196 0.8181244210 -0.6223003873 H 0.1201610000 0 H5_1 H 0.1917033518 0.4453140713 -0.5225649498 H 0.1201610000 0 S0_1 S 0.1686174254 1.1146307733 -0.6745938851 S2 -0.0456008000 3 C9_1 C 0.2451690525 1.3261694030 -0.6917191563 C3 -0.4854364000 2 H6_1 H 0.1392728522 0.5356556349 -0.5703226682 H 0.1201610000 0 C11_1 C 0.1751108029 1.3031306245 -0.7143457860 C3 0.0995224000 2 C0_1 C 0.2895899472 1.4131436450 -0.6901366601 C2 0.5043514000 1 C10_1 C 0.2173424592 1.4023579707 -0.7195149832 C3 -0.1193350000 2 C1_1 C 0.1376093174 1.3471779569 -0.7375722526 C4 -0.1639421000 3 N2_1 N 0.3264215425 1.4871329756 -0.6881141407 N -0.4826460000 1 H8_1 H 0.2284789947 1.5323174037 -0.7424027686 H 0.1201610000 0 H1_1 H 0.1480714945 1.4980617886 -0.7596524240 H 0.0677642000 0 H2_1 H 0.1255816511 1.1018241107 -0.7469279456 H 0.0677642000 0 H3_1 H 0.1103581188 1.4770786674 -0.7247607541 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_129 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8887330472 _cell_length_b 20.1013288012 _cell_length_c 15.2466285933 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.4274658413 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6606437868 0.1504079821 0.8299277052 S2 -0.0456008000 3 C8_0 C -0.4595914361 0.1678452635 0.9351945308 C3 0.4517458000 2 C11_0 C -0.5489782781 0.0665717477 0.8384297194 C3 0.0995224000 2 N0_0 N -0.4400797697 0.2277372322 0.9786535629 N -0.5066723000 2 C9_0 C -0.3076016378 0.1100609518 0.9747583955 C3 -0.4854364000 2 C1_0 C -0.6586264339 0.0189588903 0.7652820970 C4 -0.1639421000 3 C10_0 C -0.3618839312 0.0532199519 0.9187380930 C3 -0.1193350000 2 C2_0 C -0.5611961085 0.2898436776 0.9548603420 C3 0.4659746000 2 H0_0 H -0.3077302741 0.2278711096 1.0423945752 H 0.3325750000 0 C0_0 C -0.1167000523 0.1103852586 1.0597519886 C2 0.5043514000 1 H1_0 H -0.5335066281 -0.0292476458 0.7812252971 H 0.0677642000 0 H2_0 H -0.5871963261 0.0369219107 0.7020955954 H 0.0677642000 0 H3_0 H -0.9405970617 0.0114501697 0.7569411790 H 0.0677642000 0 H8_0 H -0.2642316579 0.0038671697 0.9372040797 H 0.1201610000 0 C3_0 C -0.4885747211 0.3444731836 1.0151132328 C3 -0.3694294000 2 C7_0 C -0.7552773129 0.3044132071 0.8720950487 C3 -0.1393062000 2 N2_0 N 0.0466976272 0.1118460096 1.1299174218 N -0.4826460000 1 N1_0 N -0.2721591302 0.3379741473 1.0982510066 N 0.6580224000 2 C4_0 C -0.6177319391 0.4084062919 0.9928169586 C3 -0.0094750000 2 C6_0 C -0.8758226407 0.3679595230 0.8511295153 C3 -0.1201610000 2 H7_0 H -0.8116216490 0.2653747372 0.8228961728 H 0.1201610000 0 O0_0 O -0.1896163210 0.3889166784 1.1429741238 O1 -0.3770620000 2 O1_0 O -0.1625597710 0.2810340505 1.1243152883 O1 -0.3770620000 2 C5_0 C -0.8114522996 0.4204757734 0.9120071039 C3 -0.1201610000 2 H4_0 H -0.5586731517 0.4476736082 1.0414365978 H 0.1201610000 0 H6_0 H -1.0181906501 0.3767326470 0.7857977402 H 0.1201610000 0 H5_0 H -0.9102202728 0.4702334203 0.8955227129 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_130 _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 8.2738105389 _cell_length_b 36.6411505380 _cell_length_c 3.8516737079 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9501943631 0.6368972807 0.4497891733 S2 -0.0456008000 3 C8_0 C 1.1405497117 0.6487111139 0.5936988686 C3 0.4517458000 2 C11_0 C 0.9001913628 0.6817193003 0.3503268527 C3 0.0995224000 2 N0_0 N 1.2616162232 0.6253688209 0.6993509954 N -0.5066723000 2 C9_0 C 1.1626282125 0.6865361336 0.5667741307 C3 -0.4854364000 2 C1_0 C 0.7364280253 0.6910496767 0.2171711425 C4 -0.1639421000 3 C10_0 C 1.0259912257 0.7047632416 0.4234675908 C3 -0.1193350000 2 C2_0 C 1.2567623375 0.5905380572 0.8245956247 C3 0.4659746000 2 H0_0 H 1.3788391109 0.6351726713 0.6886044389 H 0.3325750000 0 C0_0 C 1.3021206774 0.7041893043 0.6928104930 C2 0.5043514000 1 H1_0 H 0.6496492451 0.6949102957 0.4305151021 H 0.0677642000 0 H2_0 H 0.6878008501 0.6697961988 0.0460385748 H 0.0677642000 0 H3_0 H 0.7421320040 0.7166584315 0.0705123314 H 0.0677642000 0 H8_0 H 1.0202147973 0.7340987624 0.3836436083 H 0.1201610000 0 C3_0 C 1.4034850660 0.5714949109 0.9093404003 C3 -0.3694294000 2 C7_0 C 1.1099722408 0.5716222676 0.8841573685 C3 -0.1393062000 2 N2_0 N 1.4168568305 0.7184506518 0.8081905774 N -0.4826460000 1 N1_0 N 1.5603485227 0.5871818045 0.8601432734 N 0.6580224000 2 C4_0 C 1.3984227272 0.5358334448 1.0443938965 C3 -0.0094750000 2 C6_0 C 1.1087423020 0.5366367961 1.0173201748 C3 -0.1201610000 2 H7_0 H 0.9950917570 0.5850251790 0.8329003590 H 0.1201610000 0 O0_0 O 1.5711707682 0.6192113907 0.7362206313 O1 -0.3770620000 2 O1_0 O 1.6835787955 0.5691790013 0.9370000935 O1 -0.3770620000 2 C5_0 C 1.2532410735 0.5181235050 1.0963190602 C3 -0.1201610000 2 H4_0 H 1.5130890217 0.5228948071 1.1069040227 H 0.1201610000 0 H6_0 H 0.9923677193 0.5236164388 1.0653603995 H 0.1201610000 0 H5_0 H 1.2516307027 0.4904138554 1.1992151494 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_131 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.0247728384 _cell_length_b 3.9657900969 _cell_length_c 16.0167267989 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.8553501146 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8234804735 0.6653012379 -0.3071177909 S2 -0.0456008000 3 C8_0 C -0.8030041242 0.7039767567 -0.1981173858 C3 0.4517458000 2 C11_0 C -0.9055965388 0.8636626972 -0.3122012442 C3 0.0995224000 2 N0_0 N -0.7423303502 0.5955948853 -0.1462644529 N -0.5066723000 2 C9_0 C -0.8583982358 0.8713638011 -0.1672628808 C3 -0.4854364000 2 C1_0 C -0.9530615975 0.9204413789 -0.3952529420 C4 -0.1639421000 3 C10_0 C -0.9161223573 0.9582857437 -0.2331201468 C3 -0.1193350000 2 C2_0 C -0.6838330382 0.4221143787 -0.1626778487 C3 0.4659746000 2 H0_0 H -0.7378050154 0.6493633814 -0.0821206105 H 0.3325750000 0 C0_0 C -0.8556302860 0.9559009824 -0.0813333738 C2 0.5043514000 1 H1_0 H -0.9689387000 0.6826565692 -0.4283628147 H 0.0677642000 0 H2_0 H -0.9262982898 1.0736345797 -0.4377168423 H 0.0677642000 0 H3_0 H -1.0015763545 1.0521490705 -0.3848574455 H 0.0677642000 0 H8_0 H -0.9634200048 1.0924423042 -0.2216468154 H 0.1201610000 0 C3_0 C -0.6263123561 0.3449525667 -0.0950164380 C3 -0.3694294000 2 C7_0 C -0.6763212396 0.3103169013 -0.2444437371 C3 -0.1393062000 2 N2_0 N -0.8530999325 1.0326072919 -0.0102231482 N -0.4826460000 1 N1_0 N -0.6266153547 0.4416852323 -0.0087098313 N 0.6580224000 2 C4_0 C -0.5655224997 0.1724192903 -0.1109900700 C3 -0.0094750000 2 C6_0 C -0.6163291290 0.1364701822 -0.2586500238 C3 -0.1201610000 2 H7_0 H -0.7182148071 0.3588069535 -0.2982802147 H 0.1201610000 0 O0_0 O -0.6789363799 0.6073870664 0.0095368515 O1 -0.3770620000 2 O1_0 O -0.5751089236 0.3619952227 0.0468956580 O1 -0.3770620000 2 C5_0 C -0.5601037825 0.0683279908 -0.1918294607 C3 -0.1201610000 2 H4_0 H -0.5226364791 0.1250772369 -0.0583094525 H 0.1201610000 0 H6_0 H -0.6130877040 0.0560617794 -0.3229920141 H 0.1201610000 0 H5_0 H -0.5127714586 -0.0667675510 -0.2028646526 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_132 _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 41.5026841543 _cell_length_b 3.8799924336 _cell_length_c 15.1112372260 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.7008884054 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3431592545 0.9373405181 0.1399936397 S2 -0.0456008000 3 C8_0 C 0.3529354448 1.0545230068 0.2405246549 C3 0.4517458000 2 C11_0 C 0.3022936168 1.0782293181 0.1779427757 C3 0.0995224000 2 N0_0 N 0.3824655649 1.0054439559 0.2639423888 N -0.5066723000 2 C9_0 C 0.3252662196 1.2053497766 0.3007362710 C3 -0.4854364000 2 C1_0 C 0.2785920183 1.0482155517 0.1186446076 C4 -0.1639421000 3 C10_0 C 0.2967540298 1.2136559111 0.2639615946 C3 -0.1193350000 2 C2_0 C 0.4118687826 0.8584296545 0.2181733330 C3 0.4659746000 2 H0_0 H 0.3832108712 1.0771456366 0.3296093907 H 0.3325750000 0 C0_0 C 0.3264295542 1.3371978101 0.3866142866 C2 0.5043514000 1 H1_0 H 0.2744217277 0.7785782834 0.1022991741 H 0.0677642000 0 H2_0 H 0.2881772090 1.1829403540 0.0535288571 H 0.0677642000 0 H3_0 H 0.2545767428 1.1613601408 0.1535974373 H 0.0677642000 0 H8_0 H 0.2729227773 1.3176559094 0.3010018895 H 0.1201610000 0 C3_0 C 0.4381676169 0.8126269990 0.2635232877 C3 -0.3694294000 2 C7_0 C 0.4181648227 0.7468305558 0.1264821199 C3 -0.1393062000 2 N2_0 N 0.3280452548 1.4510489718 0.4572331431 N -0.4826460000 1 N1_0 N 0.4359868846 0.9333684842 0.3545955743 N 0.6580224000 2 C4_0 C 0.4681029156 0.6525151833 0.2185408286 C3 -0.0094750000 2 C6_0 C 0.4479461047 0.5917645062 0.0833335645 C3 -0.1201610000 2 H7_0 H 0.3998374147 0.7880127322 0.0870878357 H 0.1201610000 0 O0_0 O 0.4098729368 1.0867256939 0.3980870413 O1 -0.3770620000 2 O1_0 O 0.4600634891 0.8897623343 0.3891278206 O1 -0.3770620000 2 C5_0 C 0.4730896173 0.5408222354 0.1294664585 C3 -0.1201610000 2 H4_0 H 0.4873177539 0.6202519070 0.2553263510 H 0.1201610000 0 H6_0 H 0.4516490748 0.5098666731 0.0125439207 H 0.1201610000 0 H5_0 H 0.4964054245 0.4164688618 0.0958566839 H 0.1201610000 0 H8_1 H 0.2362097737 0.6822621289 0.2788408862 H 0.1201610000 0 C10_1 C 0.2123798401 0.7862466419 0.3158965155 C3 -0.1193350000 2 C9_1 C 0.1838652635 0.7946256907 0.2791317543 C3 -0.4854364000 2 C11_1 C 0.2068441076 0.9215771119 0.4019248281 C3 0.0995224000 2 C0_1 C 0.1827035668 0.6628750250 0.1932425927 C2 0.5043514000 1 C8_1 C 0.1561979757 0.9453994138 0.3393632656 C3 0.4517458000 2 S0_1 S 0.1659789752 1.0624462806 0.4398979793 S2 -0.0456008000 3 C1_1 C 0.2305475920 0.9515170844 0.4612191377 C4 -0.1639421000 3 N2_1 N 0.1810950026 0.5491050248 0.1226092675 N -0.4826460000 1 N0_1 N 0.1266617464 0.9944606410 0.3159762869 N -0.5066723000 2 H1_1 H 0.2545685594 0.8385847655 0.4262302209 H 0.0677642000 0 H2_1 H 0.2209734845 0.8165690929 0.5263063552 H 0.0677642000 0 H3_1 H 0.2347029683 1.2211248054 0.4776232423 H 0.0677642000 0 C2_1 C 0.0972613232 1.1414473882 0.3617824669 C3 0.4659746000 2 H0_1 H 0.1259076855 0.9227800679 0.2503161528 H 0.3325750000 0 C3_1 C 0.0709508271 1.1872963307 0.3164778501 C3 -0.3694294000 2 C7_1 C 0.0909809396 1.2529993162 0.4534743835 C3 -0.1393062000 2 N1_1 N 0.0731212946 1.0667905032 0.2253882906 N 0.6580224000 2 C4_1 C 0.0410163758 1.3473065058 0.3615124597 C3 -0.0094750000 2 C6_1 C 0.0612010873 1.4079733914 0.4966747234 C3 -0.1201610000 2 H7_1 H 0.1093213391 1.2118717104 0.4928296463 H 0.1201610000 0 O0_1 O 0.0992271454 0.9133593379 0.1818664333 O1 -0.3770620000 2 O1_1 O 0.0490442049 1.1106905621 0.1908707755 O1 -0.3770620000 2 C5_1 C 0.0360427591 1.4588868849 0.4505933466 C3 -0.1201610000 2 H4_1 H 0.0217919006 1.3795981795 0.3247608261 H 0.1201610000 0 H6_1 H 0.0575124239 1.4898164966 0.5674636551 H 0.1201610000 0 H5_1 H 0.0127271802 1.5831612662 0.4842430855 H 0.1201610000 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 13.5760993321 _cell_length_b 7.5570141097 _cell_length_c 23.3269719825 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.6161463825 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0853833968 0.2911082201 0.9278240216 S2 -0.0456008000 3 C8_0 C 0.0314784450 0.2090682653 0.9445182679 C3 0.4517458000 2 C11_0 C -0.0738036701 0.2706875034 0.8543340624 C3 0.0995224000 2 N0_0 N 0.0762433239 0.1836787522 0.9981308392 N -0.5066723000 2 C9_0 C 0.0776281195 0.1673436131 0.8940166045 C3 -0.4854364000 2 C1_0 C -0.1578495519 0.3202192029 0.8132403771 C4 -0.1639421000 3 C10_0 C 0.0167998649 0.2042389990 0.8433582271 C3 -0.1193350000 2 C2_0 C 0.0473062938 0.2213992120 1.0519376849 C3 0.4659746000 2 H0_0 H 0.1460105654 0.1270761807 1.0001106425 H 0.3325750000 0 C0_0 C 0.1730396143 0.0939344122 0.8952282783 C2 0.5043514000 1 H1_0 H -0.2170220149 0.2205696751 0.8128888994 H 0.0677642000 0 H2_0 H -0.1325721551 0.3287264875 0.7695710835 H 0.0677642000 0 H3_0 H -0.1893909057 0.4490075223 0.8241110690 H 0.0677642000 0 H8_0 H 0.0413579666 0.1833289765 0.8004476724 H 0.1201610000 0 C3_0 C 0.1122903570 0.1839753819 1.1014771449 C3 -0.3694294000 2 C7_0 C -0.0449848278 0.2980420587 1.0620587628 C3 -0.1393062000 2 N2_0 N 0.2521063624 0.0311648356 0.8982688182 N -0.4826460000 1 N1_0 N 0.2080782424 0.1074469612 1.0973031075 N 0.6580224000 2 C4_0 C 0.0837233376 0.2212411517 1.1571416649 C3 -0.0094750000 2 C6_0 C -0.0712427542 0.3347299678 1.1171221879 C3 -0.1201610000 2 H7_0 H -0.0973246946 0.3316386732 1.0265221226 H 0.1201610000 0 O0_0 O 0.2357537304 0.0619917385 1.0484952817 O1 -0.3770620000 2 O1_0 O 0.2630056381 0.0855980890 1.1417270891 O1 -0.3770620000 2 C5_0 C -0.0070959713 0.2964446835 1.1650794837 C3 -0.1201610000 2 H4_0 H 0.1346592304 0.1871955233 1.1933833121 H 0.1201610000 0 H6_0 H -0.1425798033 0.3954161191 1.1229793281 H 0.1201610000 0 H5_0 H -0.0292043083 0.3282758814 1.2079211662 H 0.1201610000 0 O1_1 O -0.2731741089 0.5450671596 0.9547430642 O1 -0.3770620000 2 N1_1 N -0.3077550905 0.5824016878 1.0014572009 N 0.6580224000 2 O0_1 O -0.2610939640 0.5462698861 1.0488297068 O1 -0.3770620000 2 C3_1 C -0.4024103756 0.6662559637 1.0016908752 C3 -0.3694294000 2 C2_1 C -0.4529140624 0.6922003900 1.0531807100 C3 0.4659746000 2 C4_1 C -0.4460166856 0.7175557757 0.9479923748 C3 -0.0094750000 2 N0_1 N -0.4104330243 0.6394841848 1.1053550930 N -0.5066723000 2 C7_1 C -0.5468341469 0.7726973051 1.0470716030 C3 -0.1393062000 2 C5_1 C -0.5390456542 0.7917932080 0.9436719394 C3 -0.1201610000 2 H4_1 H -0.4040779118 0.6966206289 0.9103862678 H 0.1201610000 0 C8_1 C -0.4494924065 0.6222968591 1.1577434785 C3 0.4517458000 2 H0_1 H -0.3380127727 0.6001758528 1.1020714053 H 0.3325750000 0 C6_1 C -0.5890370840 0.8199805560 0.9937180801 C3 -0.1201610000 2 H7_1 H -0.5866984152 0.8030368523 1.0848796935 H 0.1201610000 0 H5_1 H -0.5735094930 0.8308098272 0.9022455507 H 0.1201610000 0 S0_1 S -0.5737101761 0.6194880402 1.1705849509 S2 -0.0456008000 3 C9_1 C -0.3928212115 0.5900450389 1.2091330805 C3 -0.4854364000 2 H6_1 H -0.6612333450 0.8830028496 0.9909329122 H 0.1201610000 0 C11_1 C -0.5507046468 0.5780554340 1.2435890929 C3 0.0995224000 2 C0_1 C -0.2890242459 0.5800235088 1.2119172768 C2 0.5043514000 1 C10_1 C -0.4516150025 0.5658482542 1.2573607518 C3 -0.1193350000 2 C1_1 C -0.6342157717 0.5647360309 1.2819212364 C4 -0.1639421000 3 N2_1 N -0.2026809362 0.5702103788 1.2140969070 N -0.4826460000 1 H8_1 H -0.4195780269 0.5419701047 1.3006111833 H 0.1201610000 0 H1_1 H -0.6700511097 0.6933428152 1.2880979100 H 0.0677642000 0 H2_1 H -0.6915311428 0.4722879278 1.2652268156 H 0.0677642000 0 H3_1 H -0.6074814669 0.5156306896 1.3242597693 H 0.0677642000 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 40.2009406966 _cell_length_b 3.8652930451 _cell_length_c 15.2453233875 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.0951977861 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8372081389 0.7131633485 -0.2779167085 S2 -0.0456008000 3 C8_0 C -0.8472383504 0.8280358455 -0.3833546325 C3 0.4517458000 2 C11_0 C -0.7958073355 0.8339190921 -0.2941144744 C3 0.0995224000 2 N0_0 N -0.8777915492 0.8070196042 -0.4203280580 N -0.5066723000 2 C9_0 C -0.8191094691 0.9601283796 -0.4290667738 C3 -0.4854364000 2 C1_0 C -0.7718449777 0.7973879190 -0.2222010179 C4 -0.1639421000 3 C10_0 C -0.7902107871 0.9596774720 -0.3771534933 C3 -0.1193350000 2 C2_0 C -0.9080075465 0.6896716125 -0.3884639616 C3 0.4659746000 2 H0_0 H -0.8796451610 0.9066107207 -0.4832388578 H 0.3325750000 0 C0_0 C -0.8200254687 1.0866687821 -0.5155349523 C2 0.5043514000 1 H1_0 H -0.7476001631 0.9043766886 -0.2434517270 H 0.0677642000 0 H2_0 H -0.7682962558 0.5256378899 -0.2036054173 H 0.0677642000 0 H3_0 H -0.7808642895 0.9348607836 -0.1630068528 H 0.0677642000 0 H8_0 H -0.7660333317 1.0497539873 -0.4016400786 H 0.1201610000 0 C3_0 C -0.9369863505 0.7253609841 -0.4402729167 C3 -0.3694294000 2 C7_0 C -0.9126741026 0.5326246670 -0.3052504929 C3 -0.1393062000 2 N2_0 N -0.8210993146 1.1959991330 -0.5870914942 N -0.4826460000 1 N1_0 N -0.9361120252 0.8862073026 -0.5252330172 N 0.6580224000 2 C4_0 C -0.9682469217 0.6108627380 -0.4082791558 C3 -0.0094750000 2 C6_0 C -0.9436714167 0.4178554407 -0.2754183514 C3 -0.1201610000 2 H7_0 H -0.8917214217 0.4974126817 -0.2628475271 H 0.1201610000 0 O0_0 O -0.9624530713 0.9162198978 -0.5654656165 O1 -0.3770620000 2 O1_0 O -0.9086907367 0.9979393880 -0.5576491232 O1 -0.3770620000 2 C5_0 C -0.9717489582 0.4558737117 -0.3269215110 C3 -0.1201610000 2 H4_0 H -0.9896143757 0.6527599920 -0.4486932650 H 0.1201610000 0 H6_0 H -0.9459503850 0.3015847483 -0.2104086854 H 0.1201610000 0 H5_0 H -0.9960840101 0.3642829661 -0.3037477435 H 0.1201610000 0 H8_1 H -0.7299051535 0.4274623246 -0.3576667118 H 0.1201610000 0 C10_1 C -0.7060321824 0.5293668852 -0.3811057376 C3 -0.1193350000 2 C9_1 C -0.6773703087 0.5386754703 -0.3283906999 C3 -0.4854364000 2 C11_1 C -0.7005625419 0.6608533588 -0.4636335441 C3 0.0995224000 2 C0_1 C -0.6762364783 0.4128241383 -0.2419272929 C2 0.5043514000 1 C8_1 C -0.6496494249 0.6855573001 -0.3728139053 C3 0.4517458000 2 S0_1 S -0.6596127262 0.7992959548 -0.4783353757 S2 -0.0456008000 3 C1_1 C -0.7243316883 0.6889152086 -0.5362375316 C4 -0.1639421000 3 N2_1 N -0.6747482342 0.3047688974 -0.1703304149 N -0.4826460000 1 N0_1 N -0.6199139445 0.7350319322 -0.3331471896 N -0.5066723000 2 H1_1 H -0.7483622406 0.5755614573 -0.5154796988 H 0.0677642000 0 H2_1 H -0.7147363427 0.5526285653 -0.5950285712 H 0.0677642000 0 H3_1 H -0.7285389215 0.9591000051 -0.5552689115 H 0.0677642000 0 C2_1 C -0.5904154194 0.8765005086 -0.3631158521 C3 0.4659746000 2 H0_1 H -0.6190929584 0.6710362305 -0.2671499176 H 0.3325750000 0 C3_1 C -0.5640426134 0.9339662547 -0.3035822599 C3 -0.3694294000 2 C7_1 C -0.5841479985 0.9720404838 -0.4515695258 C3 -0.1393062000 2 N1_1 N -0.5664370445 0.8363140269 -0.2128114777 N 0.6580224000 2 C4_1 C -0.5339396003 1.0865655060 -0.3329026946 C3 -0.0094750000 2 C6_1 C -0.5542635904 1.1209186550 -0.4790008547 C3 -0.1201610000 2 H7_1 H -0.6025261502 0.9217509144 -0.5007288448 H 0.1201610000 0 O0_1 O -0.5428977768 0.9045329610 -0.1643501513 O1 -0.3770620000 2 O1_1 O -0.5921729949 0.6790973932 -0.1835412200 O1 -0.3770620000 2 C5_1 C -0.5289440565 1.1813892309 -0.4195866363 C3 -0.1201610000 2 H4_1 H -0.5146650588 1.1262857201 -0.2856140537 H 0.1201610000 0 H6_1 H -0.5506361140 1.1892245311 -0.5479865676 H 0.1201610000 0 H5_1 H -0.5054021710 1.2978810201 -0.4408137776 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_135 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.5527186833 _cell_length_b 3.8905158224 _cell_length_c 15.1172365840 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.6327889458 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0886446809 0.5626135168 0.8499019108 S2 -0.0456008000 3 C8_0 C 0.0984273328 0.4452341144 0.9503150219 C3 0.4517458000 2 C11_0 C 0.0478253532 0.4217049932 0.8879137019 C3 0.0995224000 2 N0_0 N 0.1279446130 0.4939419156 0.9735842854 N -0.5066723000 2 C9_0 C 0.0707908456 0.2944283590 1.0105407044 C3 -0.4854364000 2 C1_0 C 0.0241516968 0.4516973686 0.8286892723 C4 -0.1639421000 3 C10_0 C 0.0423025755 0.2861824778 0.9738665821 C3 -0.1193350000 2 C2_0 C 0.1573062718 0.6411100942 0.9277967906 C3 0.4659746000 2 H0_0 H 0.1287210670 0.4215978143 1.0391364434 H 0.3325750000 0 C0_0 C 0.0719451034 0.1625705290 1.0963575179 C2 0.5043514000 1 H1_0 H 0.0337076365 0.3168654882 0.7636226835 H 0.0677642000 0 H2_0 H 0.0200316110 0.7205990419 0.8122477938 H 0.0677642000 0 H3_0 H 0.0001379492 0.3393490024 0.8637439156 H 0.0677642000 0 H8_0 H 0.0185026715 0.1820379647 1.0109237120 H 0.1201610000 0 C3_0 C 0.1836070397 0.6862247822 0.9729843692 C3 -0.3694294000 2 C7_0 C 0.1635534736 0.7536310640 0.8362274257 C3 -0.1393062000 2 N2_0 N 0.0735386178 0.0487608333 1.1669344671 N -0.4826460000 1 N1_0 N 0.1814599783 0.5651165870 1.0639578166 N 0.6580224000 2 C4_0 C 0.2135014842 0.8462758192 0.9279640220 C3 -0.0094750000 2 C6_0 C 0.1932890863 0.9087514344 0.7930404581 C3 -0.1201610000 2 H7_0 H 0.1452162556 0.7132285251 0.7969583106 H 0.1201610000 0 O0_0 O 0.1553986805 0.4114424761 1.1074160453 O1 -0.3770620000 2 O1_0 O 0.2055005140 0.6088259979 1.0984257812 O1 -0.3770620000 2 C5_0 C 0.2184381505 0.9588159574 0.8390142400 C3 -0.1201610000 2 H4_0 H 0.2327240805 0.8778574086 0.9646193527 H 0.1201610000 0 H6_0 H 0.1969526486 0.9913733873 0.7223489111 H 0.1201610000 0 H5_0 H 0.2417181201 1.0832109060 0.8053731208 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 11.1566726775 _cell_length_b 8.0898974690 _cell_length_c 13.6118696272 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.6233794802 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5948645851 0.0564007541 0.3548571088 S2 -0.0456008000 3 C8_0 C -0.6563529173 -0.0718557988 0.4591470392 C3 0.4517458000 2 C11_0 C -0.4566253824 -0.0569897201 0.3130685831 C3 0.0995224000 2 N0_0 N -0.7752249456 -0.0647615837 0.5273917970 N -0.5066723000 2 C9_0 C -0.5718530963 -0.1997164432 0.4597677209 C3 -0.4854364000 2 C1_0 C -0.3546164929 -0.0042678909 0.2198756355 C4 -0.1639421000 3 C10_0 C -0.4588177490 -0.1901286931 0.3756905007 C3 -0.1193350000 2 C2_0 C -0.8558600500 0.0656714017 0.5588058011 C3 0.4659746000 2 H0_0 H -0.8155768269 -0.1744509440 0.5603409269 H 0.3325750000 0 C0_0 C -0.6004372047 -0.3198044038 0.5383876385 C2 0.5043514000 1 H1_0 H -0.3857402427 -0.0087963089 0.1504758813 H 0.0677642000 0 H2_0 H -0.2740096469 -0.0876204286 0.2087814279 H 0.0677642000 0 H3_0 H -0.3244415327 0.1232654153 0.2276013935 H 0.0677642000 0 H8_0 H -0.3831788120 -0.2801256830 0.3629027218 H 0.1201610000 0 C3_0 C -0.9830996866 0.0384007122 0.6204509737 C3 -0.3694294000 2 C7_0 C -0.8188022079 0.2309211496 0.5335126430 C3 -0.1393062000 2 N2_0 N -0.6290616453 -0.4157051627 0.6059447497 N -0.4826460000 1 N1_0 N -1.0326421634 -0.1242763530 0.6494799245 N 0.6580224000 2 C4_0 C -1.0660801874 0.1718832861 0.6540237867 C3 -0.0094750000 2 C6_0 C -0.9017568622 0.3603078132 0.5672821222 C3 -0.1201610000 2 H7_0 H -0.7222252202 0.2566582046 0.4888313788 H 0.1201610000 0 O0_0 O -0.9595789410 -0.2479036855 0.6267856073 O1 -0.3770620000 2 O1_0 O -1.1462543009 -0.1414559002 0.6959296874 O1 -0.3770620000 2 C5_0 C -1.0262557859 0.3319302723 0.6275167663 C3 -0.1201610000 2 H4_0 H -1.1608955464 0.1438070080 0.7021741221 H 0.1201610000 0 H6_0 H -0.8694346846 0.4865427679 0.5483154653 H 0.1201610000 0 H5_0 H -1.0891380068 0.4362148922 0.6542716727 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_137 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9348863536 _cell_length_b 77.7184451038 _cell_length_c 7.7801735226 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.5808596960 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3390228123 0.9554850684 0.8226446430 S2 -0.0456008000 3 C8_0 C -0.4827995715 0.9506437151 1.0377468884 C3 0.4517458000 2 C11_0 C -0.5208128025 0.9759449444 0.8406682131 C3 0.0995224000 2 N0_0 N -0.4210480305 0.9359903987 1.1262029491 N -0.5066723000 2 C9_0 C -0.6735334561 0.9644323248 1.1190339553 C3 -0.4854364000 2 C1_0 C -0.4920528857 0.9878583691 0.6891015402 C4 -0.1639421000 3 C10_0 C -0.6889503510 0.9786890223 1.0050034682 C3 -0.1193350000 2 C2_0 C -0.2382898051 0.9213707932 1.0763925698 C3 0.4659746000 2 H0_0 H -0.5135709258 0.9357592933 1.2582535918 H 0.3325750000 0 C0_0 C -0.8373337792 0.9637881948 1.2921585184 C2 0.5043514000 1 H1_0 H -0.2237031784 0.9910258140 0.6392286932 H 0.0677642000 0 H2_0 H -0.6288321271 0.9998657327 0.7282771744 H 0.0677642000 0 H3_0 H -0.6038393828 0.9821181606 0.5811695579 H 0.0677642000 0 H8_0 H -0.8228865584 0.9905793388 1.0451994165 H 0.1201610000 0 C3_0 C -0.1900245405 0.9085557888 1.2033991189 C3 -0.3694294000 2 C7_0 C -0.0894432600 0.9180105016 0.9031224457 C3 -0.1393062000 2 N2_0 N -0.9781373752 0.9629799033 1.4354717957 N -0.4826460000 1 N1_0 N -0.3287923414 0.9101976012 1.3839294180 N 0.6580224000 2 C4_0 C -0.0043076473 0.8934375848 1.1547709933 C3 -0.0094750000 2 C6_0 C 0.0929286388 0.9030506983 0.8581848788 C3 -0.1201610000 2 H7_0 H -0.1211836606 0.9271060185 0.8005079292 H 0.1201610000 0 O0_0 O -0.5183682915 0.9229591403 1.4341044293 O1 -0.3770620000 2 O1_0 O -0.2625393990 0.8989210030 1.4881584765 O1 -0.3770620000 2 C5_0 C 0.1353556173 0.8905549399 0.9838516145 C3 -0.1201610000 2 H4_0 H 0.0251709520 0.8841497492 1.2561691967 H 0.1201610000 0 H6_0 H 0.2043906689 0.9011527318 0.7229824306 H 0.1201610000 0 H5_0 H 0.2781889400 0.8787841294 0.9475712729 H 0.1201610000 0 H1_1 H -0.6386267988 0.8745292275 0.5471890902 H 0.0677642000 0 C1_1 C -0.7854548494 0.8627759636 0.5849116981 C4 -0.1639421000 3 C11_1 C -0.7569509032 0.8509390064 0.4328377403 C3 0.0995224000 2 H2_1 H -0.6828222388 0.8567235389 0.6940980714 H 0.0677642000 0 H3_1 H -1.0529845533 0.8663752972 0.6310946727 H 0.0677642000 0 S0_1 S -0.9432864795 0.8305886478 0.4497832105 S2 -0.0456008000 3 C10_1 C -0.5857018545 0.8536322405 0.2689681892 C3 -0.1193350000 2 C8_1 C -0.7981518121 0.8257163199 0.2348855403 C3 0.4517458000 2 C9_1 C -0.6041684126 0.8394415163 0.1542845831 C3 -0.4854364000 2 H8_1 H -0.4411738389 0.8652855921 0.2305403862 H 0.1201610000 0 N0_1 N -0.8571717628 0.8109879965 0.1471086242 N -0.5066723000 2 C0_1 C -0.4384736898 0.8387291812 -0.0184631043 C2 0.5043514000 1 C2_1 C -1.0392566672 0.7963487652 0.1972042833 C3 0.4659746000 2 H0_1 H -0.7520892707 0.8104235818 0.0167547466 H 0.3325750000 0 N2_1 N -0.2971630370 0.8378388225 -0.1616363820 N -0.4826460000 1 C3_1 C -1.0610182365 0.7828219208 0.0736482967 C3 -0.3694294000 2 C7_1 C -1.2119071516 0.7936068989 0.3674201942 C3 -0.1393062000 2 N1_1 N -0.8932728647 0.7836758294 -0.1028203812 N 0.6580224000 2 C4_1 C -1.2463206814 0.7677085251 0.1224718954 C3 -0.0094750000 2 C6_1 C -1.3969638700 0.7787036166 0.4121160641 C3 -0.1201610000 2 H7_1 H -1.2027025896 0.8032942908 0.4674222243 H 0.1201610000 0 O0_1 O -0.9221163462 0.7713375232 -0.2024457703 O1 -0.3770620000 2 O1_1 O -0.7166698169 0.7968285818 -0.1545130819 O1 -0.3770620000 2 C5_1 C -1.4159064810 0.7656058978 0.2894018110 C3 -0.1201610000 2 H4_1 H -1.2506603544 0.7577823528 0.0244198920 H 0.1201610000 0 H6_1 H -1.5299586817 0.7773309604 0.5445743921 H 0.1201610000 0 H5_1 H -1.5649751808 0.7539675825 0.3232303100 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_138 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9206425083 _cell_length_b 19.5587575200 _cell_length_c 30.7900255167 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.7791485581 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2940449036 0.2120477056 -0.0492015260 S2 -0.0456008000 3 C8_0 C -0.4650955536 0.2250526081 -0.1028919025 C3 0.4517458000 2 C11_0 C -0.1569223269 0.1298239640 -0.0595790227 C3 0.0995224000 2 N0_0 N -0.6358622016 0.2820320128 -0.1200836835 N -0.5066723000 2 C9_0 C -0.4136926139 0.1668330795 -0.1279876474 C3 -0.4854364000 2 C1_0 C 0.0159740765 0.0870086089 -0.0235210982 C4 -0.1639421000 3 C10_0 C -0.2376320762 0.1135774730 -0.1027607677 C3 -0.1193350000 2 C2_0 C -0.7054438326 0.3435065238 -0.1017290379 C3 0.4659746000 2 H0_0 H -0.7430721527 0.2792453723 -0.1524795965 H 0.3325750000 0 C0_0 C -0.5401135740 0.1602901426 -0.1725347955 C2 0.5043514000 1 H1_0 H 0.1518442422 0.0446735889 -0.0373286253 H 0.0677642000 0 H2_0 H -0.1720283697 0.0651922780 -0.0035845660 H 0.0677642000 0 H3_0 H 0.2018869938 0.1161256669 -0.0013852661 H 0.0677642000 0 H8_0 H -0.1728731892 0.0647553853 -0.1165444142 H 0.1201610000 0 C3_0 C -0.9077795071 0.3939544194 -0.1270342214 C3 -0.3694294000 2 C7_0 C -0.5855650574 0.3612377584 -0.0580795088 C3 -0.1393062000 2 N2_0 N -0.6520005503 0.1533540214 -0.2092568439 N -0.4826460000 1 N1_0 N -1.0628428074 0.3817305469 -0.1709698476 N 0.6580224000 2 C4_0 C -0.9712270927 0.4580540296 -0.1090612257 C3 -0.0094750000 2 C6_0 C -0.6554120253 0.4243782154 -0.0410134331 C3 -0.1201610000 2 H7_0 H -0.4298124020 0.3260617977 -0.0367872460 H 0.1201610000 0 O0_0 O -1.2561708671 0.4261863804 -0.1897611620 O1 -0.3770620000 2 O1_0 O -1.0040516905 0.3260051418 -0.1896306289 O1 -0.3770620000 2 C5_0 C -0.8467731216 0.4738783035 -0.0664086853 C3 -0.1201610000 2 H4_0 H -1.1245005422 0.4941834524 -0.1298941308 H 0.1201610000 0 H6_0 H -0.5572112994 0.4347114740 -0.0070591437 H 0.1201610000 0 H5_0 H -0.8995880502 0.5237263477 -0.0528214387 H 0.1201610000 0 N2_1 N -0.0243222489 0.3289554893 0.0338425910 N -0.4826460000 1 C0_1 C 0.1217138640 0.3266194524 0.0692850621 C2 0.5043514000 1 C9_1 C 0.2831494468 0.3256812495 0.1126579669 C3 -0.4854364000 2 C8_1 C 0.2591597938 0.2705770176 0.1413499800 C3 0.4517458000 2 C10_1 C 0.4610396417 0.3827386866 0.1335432730 C3 -0.1193350000 2 S0_1 S 0.4505721018 0.2914612567 0.1930589750 S2 -0.0456008000 3 N0_1 N 0.0927286698 0.2108238759 0.1287876558 N -0.5066723000 2 C11_1 C 0.5647036263 0.3727323410 0.1770807260 C3 0.0995224000 2 H8_1 H 0.5122474232 0.4294226430 0.1162444973 H 0.1201610000 0 C2_1 C 0.0482128368 0.1513476630 0.1509290241 C3 0.4659746000 2 H0_1 H -0.0294823405 0.2086525396 0.0970310393 H 0.3325750000 0 C1_1 C 0.7418863033 0.4209424955 0.2097664253 C4 -0.1639421000 3 C3_1 C -0.1452915427 0.0961456393 0.1293917832 C3 -0.3694294000 2 C7_1 C 0.1875843121 0.1399824952 0.1948184492 C3 -0.1393062000 2 H1_1 H 0.9440386544 0.3953239713 0.2316098428 H 0.0677642000 0 H2_1 H 0.8565923720 0.4631084816 0.1930049328 H 0.0677642000 0 H3_1 H 0.5590199936 0.4428193872 0.2304447222 H 0.0677642000 0 N1_1 N -0.3135531974 0.1011881044 0.0855811789 N 0.6580224000 2 C4_1 C -0.1835449017 0.0339488272 0.1511507129 C3 -0.0094750000 2 C6_1 C 0.1463010866 0.0783026803 0.2155579609 C3 -0.1201610000 2 H7_1 H 0.3357331798 0.1796851558 0.2131113830 H 0.1201610000 0 O0_1 O -0.2892059033 0.1561246496 0.0642088348 O1 -0.3770620000 2 O1_1 O -0.4846645719 0.0517066562 0.0693268346 O1 -0.3770620000 2 C5_1 C -0.0390514242 0.0244025493 0.1937757491 C3 -0.1201610000 2 H4_1 H -0.3335132835 -0.0058730652 0.1331984386 H 0.1201610000 0 H6_1 H 0.2645527663 0.0723009443 0.2491597170 H 0.1201610000 0 H5_1 H -0.0712317620 -0.0242397046 0.2099764976 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_139 _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 4.2676955790 _cell_length_b 19.7051001549 _cell_length_c 27.8246316968 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.0268357032 0.4005550021 0.3914945609 S2 -0.0456008000 3 C8_0 C 1.2428577272 0.4280075694 0.4400982991 C3 0.4517458000 2 C11_0 C 0.9897381982 0.3191044195 0.4140130153 C3 0.0995224000 2 N0_0 N 1.3467960386 0.4947821046 0.4429845814 N -0.5066723000 2 C9_0 C 1.2876309935 0.3748492470 0.4725560730 C3 -0.4854364000 2 C1_0 C 0.8172790115 0.2658710106 0.3865848852 C4 -0.1639421000 3 C10_0 C 1.1401478453 0.3133094107 0.4573869776 C3 -0.1193350000 2 C2_0 C 1.2717092430 0.5394159270 0.4791095641 C3 0.4659746000 2 H0_0 H 1.4589751274 0.5155385398 0.4137970889 H 0.3325750000 0 C0_0 C 1.4688677892 0.3805205528 0.5147580158 C2 0.5043514000 1 H1_0 H 0.7740184309 0.2219397358 0.4098137415 H 0.0677642000 0 H2_0 H 0.9534864100 0.2486181533 0.3553465894 H 0.0677642000 0 H3_0 H 0.5905977789 0.2846083318 0.3734743082 H 0.0677642000 0 H8_0 H 1.1515091470 0.2662263844 0.4777175930 H 0.1201610000 0 C3_0 C 1.3781423060 0.6082114607 0.4796665136 C3 -0.3694294000 2 C7_0 C 1.0760717739 0.5194873879 0.5176619293 C3 -0.1393062000 2 N2_0 N 1.6222529873 0.3845245331 0.5495486536 N -0.4826460000 1 N1_0 N 1.5833976437 0.6349562414 0.4435853525 N 0.6580224000 2 C4_0 C 1.2870832577 0.6532726362 0.5163336193 C3 -0.0094750000 2 C6_0 C 0.9898186939 0.5643777355 0.5534450736 C3 -0.1201610000 2 H7_0 H 0.9851119830 0.4680049421 0.5186054316 H 0.1201610000 0 O0_0 O 1.6776772345 0.5968418417 0.4102274674 O1 -0.3770620000 2 O1_0 O 1.6662383586 0.6956858621 0.4463550467 O1 -0.3770620000 2 C5_0 C 1.0943291004 0.6320632964 0.5531931657 C3 -0.1201610000 2 H4_0 H 1.3712426569 0.7052333664 0.5144767148 H 0.1201610000 0 H6_0 H 0.8323752651 0.5465989434 0.5816639010 H 0.1201610000 0 H5_0 H 1.0206289441 0.6678148457 0.5808328652 H 0.1201610000 0 N2_1 N 1.5110263404 0.5012452057 0.3264239931 N -0.4826460000 1 C0_1 C 1.6578739738 0.4995558705 0.2908817780 C2 0.5043514000 1 C9_1 C 1.8296062612 0.4977057783 0.2475825736 C3 -0.4854364000 2 C8_1 C 1.8538620126 0.4394735245 0.2188046041 C3 0.4517458000 2 C10_1 C 1.9910463605 0.5547458169 0.2277495564 C3 -0.1193350000 2 S0_1 S 2.0728269381 0.4576489717 0.1680437223 S2 -0.0456008000 3 N0_1 N 1.7162919604 0.3787458511 0.2302204737 N -0.5066723000 2 C11_1 C 2.1348765623 0.5416353608 0.1848469067 C3 0.0995224000 2 H8_1 H 1.9967703845 0.6043074663 0.2448703126 H 0.1201610000 0 C2_1 C 1.7289247363 0.3162099167 0.2088123800 C3 0.4659746000 2 H0_1 H 1.5794786149 0.3775592851 0.2610429322 H 0.3325750000 0 C1_1 C 2.3143175642 0.5879337946 0.1526984488 C4 -0.1639421000 3 C3_1 C 1.5706279502 0.2593645019 0.2300765415 C3 -0.3694294000 2 C7_1 C 1.8952684763 0.3031152851 0.1658547433 C3 -0.1393062000 2 H1_1 H 2.5304650426 0.5645818842 0.1391312829 H 0.0677642000 0 H2_1 H 2.3803548508 0.6339547174 0.1723877849 H 0.0677642000 0 H3_1 H 2.1736265682 0.6026970745 0.1212665462 H 0.0677642000 0 N1_1 N 1.3794972931 0.2656112125 0.2720172998 N 0.6580224000 2 C4_1 C 1.5940761728 0.1942031416 0.2097958862 C3 -0.0094750000 2 C6_1 C 1.9134853343 0.2385881534 0.1463098382 C3 -0.1201610000 2 H7_1 H 2.0163795876 0.3441527197 0.1475185698 H 0.1201610000 0 O0_1 O 1.2473939665 0.2141887187 0.2886727382 O1 -0.3770620000 2 O1_1 O 1.3443307573 0.3233916636 0.2915086842 O1 -0.3770620000 2 C5_1 C 1.7660236372 0.1831433674 0.1685541750 C3 -0.1201610000 2 H4_1 H 1.4709388036 0.1530235964 0.2276010465 H 0.1201610000 0 H6_1 H 2.0479364297 0.2304769572 0.1134883536 H 0.1201610000 0 H5_1 H 1.7845451415 0.1323637023 0.1533999299 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_140 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.9315301302 _cell_length_b 3.8708125076 _cell_length_c 15.1348759954 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.2420034650 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0474420843 0.9427649928 -0.3109461871 S2 -0.0456008000 3 C8_0 C -0.0525423081 1.0673541707 -0.2005814625 C3 0.4517458000 2 C11_0 C -0.0271480506 1.0830196456 -0.3166940706 C3 0.0995224000 2 N0_0 N -0.0673148897 1.0197571353 -0.1458944731 N -0.5066723000 2 C9_0 C -0.0388807630 1.2200118695 -0.1701274868 C3 -0.4854364000 2 C1_0 C -0.0151988011 1.0422892564 -0.4007823894 C4 -0.1639421000 3 C10_0 C -0.0246067411 1.2251812689 -0.2371571238 C3 -0.1193350000 2 C2_0 C -0.0819248522 0.8765616585 -0.1611625030 C3 0.4659746000 2 H0_0 H -0.0677632360 1.0873237139 -0.0792168218 H 0.3325750000 0 C0_0 C -0.0395038839 1.3524569659 -0.0830735247 C2 0.5043514000 1 H1_0 H -0.0134433862 0.7694879914 -0.4198259243 H 0.0677642000 0 H2_0 H -0.0031658084 1.1496248673 -0.3916220546 H 0.0677642000 0 H3_0 H -0.0195924243 1.1757647744 -0.4567912374 H 0.0677642000 0 H8_0 H -0.0129427353 1.3374497201 -0.2258634770 H 0.1201610000 0 C3_0 C -0.0950261646 0.8215597760 -0.0880362779 C3 -0.3694294000 2 C7_0 C -0.0849990588 0.7773293331 -0.2469210707 C3 -0.1393062000 2 N2_0 N -0.0402341346 1.4650078304 -0.0106812980 N -0.4826460000 1 N1_0 N -0.0938728263 0.9231111194 0.0019062228 N 0.6580224000 2 C4_0 C -0.1099527759 0.6679010904 -0.1022957991 C3 -0.0094750000 2 C6_0 C -0.0998134675 0.6273173244 -0.2593916249 C3 -0.1201610000 2 H7_0 H -0.0758790130 0.8260794164 -0.3056713061 H 0.1201610000 0 O0_0 O -0.1055574824 0.8566362029 0.0625375733 O1 -0.3770620000 2 O1_0 O -0.0811299894 1.0820218869 0.0182778233 O1 -0.3770620000 2 C5_0 C -0.1123963884 0.5694389916 -0.1868994302 C3 -0.1201610000 2 H4_0 H -0.1195365150 0.6304492312 -0.0450583140 H 0.1201610000 0 H6_0 H -0.1016004431 0.5564141076 -0.3269035692 H 0.1201610000 0 H5_0 H -0.1240709074 0.4524046968 -0.1963994591 H 0.1201610000 0 H5_1 H -0.1296030737 1.0515500826 -0.3085089454 H 0.1201610000 0 C5_1 C -0.1413240552 0.9357476032 -0.3176369078 C3 -0.1201610000 2 C4_1 C -0.1438270403 0.8350667275 -0.4019800053 C3 -0.0094750000 2 C6_1 C -0.1539082665 0.8816062903 -0.2449365466 C3 -0.1201610000 2 C3_1 C -0.1588165741 0.6831152421 -0.4157980027 C3 -0.3694294000 2 H4_1 H -0.1342441697 0.8694100872 -0.4593666431 H 0.1201610000 0 C7_1 C -0.1687917537 0.7336917857 -0.2569861575 C3 -0.1393062000 2 H6_1 H -0.1520728563 0.9541124268 -0.1776036103 H 0.1201610000 0 N1_1 N -0.1600036222 0.5778050936 -0.5054374150 N 0.6580224000 2 C2_1 C -0.1719334963 0.6326539692 -0.3424918780 C3 0.4659746000 2 H7_1 H -0.1779289369 0.6885884029 -0.1980993213 H 0.1201610000 0 O0_1 O -0.1728636016 0.4225191998 -0.5214709195 O1 -0.3770620000 2 O1_1 O -0.1482270608 0.6372690798 -0.5661161703 O1 -0.3770620000 2 N0_1 N -0.1866195450 0.4919608138 -0.3573907023 N -0.5066723000 2 C8_1 C -0.2013472559 0.4445296609 -0.3023060801 C3 0.4517458000 2 H0_1 H -0.1862391641 0.4240491179 -0.4240070966 H 0.3325750000 0 S0_1 S -0.2062406962 0.5629909776 -0.1914001986 S2 -0.0456008000 3 C9_1 C -0.2150997648 0.2947945869 -0.3326065670 C3 -0.4854364000 2 C11_1 C -0.2265223713 0.4218556244 -0.1850830578 C3 0.0995224000 2 C0_1 C -0.2144363704 0.1630197274 -0.4197276478 C2 0.5043514000 1 C10_1 C -0.2292832708 0.2862813498 -0.2649831468 C3 -0.1193350000 2 C1_1 C -0.2382951316 0.4512750964 -0.1000805177 C4 -0.1639421000 3 N2_1 N -0.2135302055 0.0498688632 -0.4921461149 N -0.4826460000 1 H8_1 H -0.2410753477 0.1776442494 -0.2754528062 H 0.1201610000 0 H1_1 H -0.2408595263 0.7217579209 -0.0808517614 H 0.0677642000 0 H2_1 H -0.2500097612 0.3256823779 -0.1078237225 H 0.0677642000 0 H3_1 H -0.2332700509 0.3263059631 -0.0448909701 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_141 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 49.8994010259 _cell_length_b 3.9095101146 _cell_length_c 30.6470948207 _cell_angle_alpha 90.0000000000 _cell_angle_beta 52.4884652015 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5747583604 -0.4065252227 0.4924074398 S2 -0.0456008000 3 C8_0 C -0.5846627681 -0.4674433872 0.5566288947 C3 0.4517458000 2 C11_0 C -0.5348987698 -0.5879901271 0.4586200483 C3 0.0995224000 2 N0_0 N -0.6139809216 -0.3781361842 0.6066859153 N -0.5066723000 2 C9_0 C -0.5577020929 -0.6284619247 0.5515345508 C3 -0.4854364000 2 C1_0 C -0.5115554904 -0.6243250233 0.3976772848 C4 -0.1639421000 3 C10_0 C -0.5297333562 -0.6921036556 0.4955398258 C3 -0.1193350000 2 C2_0 C -0.6430158994 -0.2233254156 0.6213415345 C3 0.4659746000 2 H0_0 H -0.6154899218 -0.4374597974 0.6411635897 H 0.3325750000 0 C0_0 C -0.5591371150 -0.7321263006 0.5969782785 C2 0.5043514000 1 H1_0 H -0.4892372232 -0.7696282025 0.3859180494 H 0.0677642000 0 H2_0 H -0.5029267081 -0.3757269974 0.3767784074 H 0.0677642000 0 H3_0 H -0.5239213280 -0.7592515408 0.3828511584 H 0.0677642000 0 H8_0 H -0.5064730743 -0.8143057171 0.4829901895 H 0.1201610000 0 C3_0 C -0.6708134152 -0.1776534414 0.6784517325 C3 -0.3694294000 2 C7_0 C -0.6477048478 -0.1039576123 0.5828299729 C3 -0.1393062000 2 N2_0 N -0.5605763056 -0.8272106311 0.6346232297 N -0.4826460000 1 N1_0 N -0.6702222255 -0.3008779084 0.7219145988 N 0.6580224000 2 C4_0 C -0.7008225692 -0.0182786416 0.6943758893 C3 -0.0094750000 2 C6_0 C -0.6774638793 0.0518054546 0.5993670482 C3 -0.1201610000 2 H7_0 H -0.6276671518 -0.1324858899 0.5389573197 H 0.1201610000 0 O0_0 O -0.6433326806 -0.4315494097 0.7103208732 O1 -0.3770620000 2 O1_0 O -0.6963980460 -0.2814743359 0.7704560983 O1 -0.3770620000 2 C5_0 C -0.7043098899 0.0965709636 0.6555089199 C3 -0.1201610000 2 H4_0 H -0.7209588368 0.0114925087 0.7381928315 H 0.1201610000 0 H6_0 H -0.6798715239 0.1384132191 0.5680418265 H 0.1201610000 0 H5_0 H -0.7276169102 0.2204248402 0.6683008328 H 0.1201610000 0 O0_1 O -0.5526650591 -0.2106739583 0.3708729223 O1 -0.3770620000 2 N1_1 N -0.5794026374 -0.2311376765 0.3758662083 N 0.6580224000 2 O1_1 O -0.6067855155 -0.1058132561 0.4173012433 O1 -0.3770620000 2 C3_1 C -0.5787481420 -0.3945674152 0.3333844202 C3 -0.3694294000 2 C2_1 C -0.6071294114 -0.3931604157 0.3323927382 C3 0.4659746000 2 C4_1 C -0.5481305450 -0.5492116949 0.2907620572 C3 -0.0094750000 2 N0_1 N -0.6369478666 -0.2495451455 0.3750683198 N -0.5066723000 2 C7_1 C -0.6021853158 -0.5421973189 0.2859060805 C3 -0.1393062000 2 C5_1 C -0.5445924458 -0.7008905936 0.2468541606 C3 -0.1201610000 2 H4_1 H -0.5276826151 -0.5448423485 0.2941591027 H 0.1201610000 0 C8_1 C -0.6674577705 -0.2103512465 0.3848081754 C3 0.4517458000 2 H0_1 H -0.6353182223 -0.1604162890 0.4053130288 H 0.3325750000 0 C6_1 C -0.5718137571 -0.6929899730 0.2443457040 C3 -0.1201610000 2 H7_1 H -0.6224469892 -0.5407005521 0.2820199501 H 0.1201610000 0 H5_1 H -0.5210126716 -0.8263774558 0.2146213501 H 0.1201610000 0 S0_1 S -0.6781576937 -0.3384088546 0.3433564611 S2 -0.0456008000 3 C9_1 C -0.6952567832 -0.0563214652 0.4329706466 C3 -0.4854364000 2 H6_1 H -0.5693421835 -0.8084658815 0.2096548190 H 0.1201610000 0 C11_1 C -0.7196124882 -0.1981650904 0.3900306545 C3 0.0995224000 2 C0_1 C -0.6930339097 0.0871806534 0.4727888272 C2 0.5043514000 1 C10_1 C -0.7246583665 -0.0540179205 0.4351647099 C3 -0.1193350000 2 C1_1 C -0.7445990900 -0.2480785471 0.3790292772 C4 -0.1639421000 3 N2_1 N -0.6903720723 0.2130888443 0.5046823034 N -0.4826460000 1 H8_1 H -0.7488345727 0.0510920168 0.4691568961 H 0.1201610000 0 H1_1 H -0.7351631862 -0.1471719257 0.3385377467 H 0.0677642000 0 H2_1 H -0.7501358919 -0.5206026665 0.3797411770 H 0.0677642000 0 H3_1 H -0.7683189070 -0.1193917700 0.4111414378 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_142 _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 7.2414686556 _cell_length_b 81.4376899822 _cell_length_c 3.9651741417 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5217088338 0.4195972081 0.8815090930 S2 -0.0456008000 3 C8_0 C 0.3048184721 0.4244710956 0.7304305993 C3 0.4517458000 2 C11_0 C 0.5042258279 0.3993028340 0.7491449850 C3 0.0995224000 2 N0_0 N 0.2147109427 0.4392097539 0.7552478919 N -0.5066723000 2 C9_0 C 0.2241036773 0.4107549573 0.5742004821 C3 -0.4854364000 2 C1_0 C 0.6555321287 0.3873324088 0.8151247785 C4 -0.1639421000 3 C10_0 C 0.3394042902 0.3965696603 0.5899897429 C3 -0.1193350000 2 C2_0 C 0.2636169860 0.4539529803 0.8954969779 C3 0.4659746000 2 H0_0 H 0.0818680985 0.4396877599 0.6569013027 H 0.3325750000 0 C0_0 C 0.0515574568 0.4115060766 0.4118324035 C2 0.5043514000 1 H1_0 H 0.6245823428 0.3756528806 0.6888318208 H 0.0677642000 0 H2_0 H 0.6722983055 0.3849781657 1.0861642583 H 0.0677642000 0 H3_0 H 0.7884797888 0.3918894005 0.7214638235 H 0.0677642000 0 H8_0 H 0.3012161997 0.3847667993 0.4823189362 H 0.1201610000 0 C3_0 C 0.1360726081 0.4674522872 0.8882481965 C3 -0.3694294000 2 C7_0 C 0.4363462815 0.4568385967 1.0506683697 C3 -0.1393062000 2 N2_0 N -0.0906991431 0.4124917380 0.2722971424 N -0.4826460000 1 N1_0 N -0.0412758137 0.4664560878 0.7283727077 N 0.6580224000 2 C4_0 C 0.1829431699 0.4826514536 1.0324960830 C3 -0.0094750000 2 C6_0 C 0.4794113877 0.4718933327 1.1928693043 C3 -0.1201610000 2 H7_0 H 0.5395922405 0.4471560889 1.0601900553 H 0.1201610000 0 O0_0 O -0.0926573458 0.4530636473 0.5944566733 O1 -0.3770620000 2 O1_0 O -0.1419233359 0.4788860600 0.7197236584 O1 -0.3770620000 2 C5_0 C 0.3523588307 0.4849330914 1.1851392504 C3 -0.1201610000 2 H4_0 H 0.0825362742 0.4925519254 1.0211922028 H 0.1201610000 0 H6_0 H 0.6134337429 0.4734582283 1.3140364190 H 0.1201610000 0 H5_0 H 0.3855214133 0.4967462276 1.2983314628 H 0.1201610000 0 H8_1 H 0.3547555863 0.3658462751 0.9824092646 H 0.1201610000 0 C10_1 C 0.3151779607 0.3540710050 1.0896846448 C3 -0.1193350000 2 C9_1 C 0.4292880742 0.3398004764 1.0745338665 C3 -0.4854364000 2 C11_1 C 0.1497543888 0.3514528854 1.2475075359 C3 0.0995224000 2 C0_1 C 0.6020613277 0.3389944599 0.9130341333 C2 0.5043514000 1 C8_1 C 0.3469038326 0.3261338587 1.2296608605 C3 0.4517458000 2 S0_1 S 0.1302310509 0.3311765290 1.3794481230 S2 -0.0456008000 3 C1_1 C -0.0010098987 0.3634894501 1.3126225337 C4 -0.1639421000 3 N2_1 N 0.7444551221 0.3380521838 0.7738424380 N -0.4826460000 1 N0_1 N 0.4342496666 0.3112558228 1.2528336618 N -0.5066723000 2 H1_1 H -0.0179982793 0.3658671670 1.5835482225 H 0.0677642000 0 H2_1 H -0.1340515633 0.3589719926 1.2184778190 H 0.0677642000 0 H3_1 H 0.0305596616 0.3751517541 1.1862063480 H 0.0677642000 0 C2_1 C 0.3822294366 0.2965871091 1.3930055542 C3 0.4659746000 2 H0_1 H 0.5657933441 0.3105043126 1.1498606443 H 0.3325750000 0 C3_1 C 0.5041318277 0.2827114997 1.3759643953 C3 -0.3694294000 2 C7_1 C 0.2111612729 0.2941261388 1.5572425894 C3 -0.1393062000 2 N1_1 N 0.6792036860 0.2832102146 1.2067914179 N 0.6580224000 2 C4_1 C 0.4539527361 0.2676206816 1.5209757467 C3 -0.0094750000 2 C6_1 C 0.1658092120 0.2792165737 1.7036434727 C3 -0.1201610000 2 H7_1 H 0.1115179984 0.3040787614 1.5737225408 H 0.1201610000 0 O0_1 O 0.7735493173 0.2704167929 1.1868745164 O1 -0.3770620000 2 O1_1 O 0.7349331498 0.2965739178 1.0775420503 O1 -0.3770620000 2 C5_1 C 0.2882311787 0.2658490142 1.6890854815 C3 -0.1201610000 2 H4_1 H 0.5498786199 0.2574433436 1.4957226950 H 0.1201610000 0 H6_1 H 0.0336040730 0.2780253280 1.8331621466 H 0.1201610000 0 H5_1 H 0.2549602168 0.2542314105 1.8106588235 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_143 _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 3.8578023813 _cell_length_b 36.7206354279 _cell_length_c 9.0715552195 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.4690940997 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2850808400 0.3628467718 -0.4628092210 S2 -0.0456008000 3 C8_0 C -0.6191825564 0.3511365863 -0.6527432640 C3 0.4517458000 2 C11_0 C -0.1387151503 0.3180752851 -0.4130809390 C3 0.0995224000 2 N0_0 N -0.8435747595 0.3745242295 -0.7734564253 N -0.5066723000 2 C9_0 C -0.6168679901 0.3133738723 -0.6748385390 C3 -0.4854364000 2 C1_0 C 0.1572756979 0.3087620766 -0.2496227217 C4 -0.1639421000 3 C10_0 C -0.3388348334 0.2951064757 -0.5386074842 C3 -0.1193350000 2 C2_0 C -0.9611145595 0.4093466887 -0.7674595033 C3 0.4659746000 2 H0_0 H -0.9506677851 0.3647938200 -0.8910477464 H 0.3325750000 0 C0_0 C -0.8828302926 0.2958450915 -0.8139133315 C2 0.5043514000 1 H1_0 H 0.2978147642 0.2832411238 -0.2560859490 H 0.0677642000 0 H2_0 H 0.0317709276 0.3048547994 -0.1617277087 H 0.0677642000 0 H3_0 H 0.3755240972 0.3299999373 -0.2016255914 H 0.0677642000 0 H8_0 H -0.2954783726 0.2658048217 -0.5329293644 H 0.1201610000 0 C3_0 C -1.1887824575 0.4286126396 -0.9137251396 C3 -0.3694294000 2 C7_0 C -0.8744967337 0.4280237394 -0.6197041957 C3 -0.1393062000 2 N2_0 N -1.1132932414 0.2817265940 -0.9283048087 N -0.4826460000 1 N1_0 N -1.2984315311 0.4130243205 -1.0713704881 N 0.6580224000 2 C4_0 C -1.3136990563 0.4643519586 -0.9073512912 C3 -0.0094750000 2 C6_0 C -1.0035478022 0.4629819136 -0.6171298738 C3 -0.1201610000 2 H7_0 H -0.7116463719 0.4144456064 -0.5050686752 H 0.1201610000 0 O0_0 O -1.1913737000 0.3808796333 -1.0833058306 O1 -0.3770620000 2 O1_0 O -1.4950073310 0.4312093401 -1.1942145214 O1 -0.3770620000 2 C5_0 C -1.2215217842 0.4817969382 -0.7612289720 C3 -0.1201610000 2 H4_0 H -1.4863710258 0.4775159767 -1.0218047887 H 0.1201610000 0 H6_0 H -0.9374163791 0.4757604187 -0.5000344210 H 0.1201610000 0 H5_0 H -1.3185351015 0.5095203451 -0.7574510851 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_144 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.7843638886 _cell_length_b 11.4328859967 _cell_length_c 15.5280985655 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.2117253616 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2247384897 0.5859145369 -0.6984521149 S2 -0.0456008000 3 C8_0 C -0.2140457671 0.5220732156 -0.6003077900 C3 0.4517458000 2 C11_0 C -0.0981705960 0.4713272041 -0.7789160705 C3 0.0995224000 2 N0_0 N -0.2895942368 0.5656089804 -0.5063060045 N -0.5066723000 2 C9_0 C -0.1144293549 0.4145350492 -0.6303387287 C3 -0.4854364000 2 C1_0 C -0.0624131173 0.4738781507 -0.8824372281 C4 -0.1639421000 3 C10_0 C -0.0494224510 0.3877279219 -0.7318452884 C3 -0.1193350000 2 C2_0 C -0.3896467531 0.6668550384 -0.4632082945 C3 0.4659746000 2 H0_0 H -0.2660202062 0.5167524254 -0.4568177668 H 0.3325750000 0 C0_0 C -0.0834258406 0.3424013052 -0.5657643104 C2 0.5043514000 1 H1_0 H 0.0156117980 0.5538251914 -0.9217806970 H 0.0677642000 0 H2_0 H -0.2023834108 0.4704215892 -0.8837807611 H 0.0677642000 0 H3_0 H 0.0249593150 0.3973513811 -0.9233344766 H 0.0677642000 0 H8_0 H 0.0290904036 0.3076777605 -0.7675703674 H 0.1201610000 0 C3_0 C -0.4441386134 0.6942142084 -0.3625582155 C3 -0.3694294000 2 C7_0 C -0.4455389903 0.7484808824 -0.5130360387 C3 -0.1393062000 2 N2_0 N -0.0575606616 0.2834692969 -0.5114624327 N -0.4826460000 1 N1_0 N -0.3985197055 0.6186415467 -0.3030030179 N 0.6580224000 2 C4_0 C -0.5474660873 0.7974985406 -0.3172771701 C3 -0.0094750000 2 C6_0 C -0.5483534206 0.8493561301 -0.4667894367 C3 -0.1201610000 2 H7_0 H -0.4129948049 0.7323981759 -0.5886194562 H 0.1201610000 0 O0_0 O -0.4408600774 0.6497484906 -0.2176682064 O1 -0.3770620000 2 O1_0 O -0.3155351704 0.5209791904 -0.3380023245 O1 -0.3770620000 2 C5_0 C -0.5998493017 0.8752571536 -0.3684592554 C3 -0.1201610000 2 H4_0 H -0.5871939185 0.8141090280 -0.2406335890 H 0.1201610000 0 H6_0 H -0.5903710786 0.9080557992 -0.5085173194 H 0.1201610000 0 H5_0 H -0.6794833969 0.9549151202 -0.3321275885 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_145 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 28.5959471897 _cell_length_b 3.9179269499 _cell_length_c 41.8939000703 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.9648847011 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1022500061 0.2433889122 -0.4330496472 S2 -0.0456008000 3 C8_0 C 0.1589020234 0.3891398702 -0.4268844572 C3 0.4517458000 2 C11_0 C 0.1112382868 0.1193413910 -0.4720528714 C3 0.0995224000 2 N0_0 N 0.1777332294 0.5373716429 -0.3994488190 N -0.5066723000 2 C9_0 C 0.1841775595 0.3361457225 -0.4543357873 C3 -0.4854364000 2 C1_0 C 0.0715061098 -0.0284791372 -0.4920047342 C4 -0.1639421000 3 C10_0 C 0.1563536214 0.1832539490 -0.4798228124 C3 -0.1193350000 2 C2_0 C 0.1579969532 0.6287105697 -0.3715447840 C3 0.4659746000 2 H0_0 H 0.2124643198 0.6131563786 -0.3995186180 H 0.3325750000 0 C0_0 C 0.2312090424 0.4388784012 -0.4564614990 C2 0.5043514000 1 H1_0 H 0.0835127418 -0.0980170465 -0.5155427925 H 0.0677642000 0 H2_0 H 0.0424796968 0.1542382488 -0.4956650553 H 0.0677642000 0 H3_0 H 0.0570156000 -0.2560299899 -0.4808211410 H 0.0677642000 0 H8_0 H 0.1702971453 0.1234970681 -0.5028928214 H 0.1201610000 0 C3_0 C 0.1851656872 0.8100549621 -0.3472333028 C3 -0.3694294000 2 C7_0 C 0.1111228709 0.5545184408 -0.3648285094 C3 -0.1393062000 2 N2_0 N 0.2700829747 0.5298640645 -0.4577960881 N -0.4826460000 1 N1_0 N 0.2320277592 0.9209878305 -0.3514403960 N 0.6580224000 2 C4_0 C 0.1658096946 0.8992744394 -0.3181949483 C3 -0.0094750000 2 C6_0 C 0.0928089877 0.6466958675 -0.3361714336 C3 -0.1201610000 2 H7_0 H 0.0884401519 0.4175496183 -0.3820350791 H 0.1201610000 0 O0_0 O 0.2522066438 1.1065169886 -0.3307142870 O1 -0.3770620000 2 O1_0 O 0.2523312964 0.8327709850 -0.3763413061 O1 -0.3770620000 2 C5_0 C 0.1201117817 0.8184261188 -0.3124117959 C3 -0.1201610000 2 H4_0 H 0.1880564183 1.0393622221 -0.3009512654 H 0.1201610000 0 H6_0 H 0.0567005362 0.5810855319 -0.3318842305 H 0.1201610000 0 H5_0 H 0.1047646866 0.8937858245 -0.2902472354 H 0.1201610000 0 O1_1 O 0.0079146476 -0.1496945653 -0.4283926254 O1 -0.3770620000 2 N1_1 N -0.0143424540 -0.1182818338 -0.4037189958 N 0.6580224000 2 O0_1 O 0.0039694075 0.0206811303 -0.3786902770 O1 -0.3770620000 2 C3_1 C -0.0617672390 -0.2360879446 -0.4039117026 C3 -0.3694294000 2 C2_1 C -0.0913332714 -0.1823400969 -0.3777245877 C3 0.4659746000 2 C4_1 C -0.0791124302 -0.3978839518 -0.4320961022 C3 -0.0094750000 2 N0_1 N -0.0737536957 -0.0308473775 -0.3501143068 N -0.5066723000 2 C7_1 C -0.1382285372 -0.2937035381 -0.3821104086 C3 -0.1393062000 2 C5_1 C -0.1251411503 -0.5020434466 -0.4354796291 C3 -0.1201610000 2 H4_1 H -0.0547704575 -0.4350092996 -0.4508731425 H 0.1201610000 0 C8_1 C -0.0951662856 0.0720487473 -0.3231419023 C3 0.4517458000 2 H0_1 H -0.0383525931 0.0215548393 -0.3511750528 H 0.3325750000 0 C6_1 C -0.1546184503 -0.4477823579 -0.4102069288 C3 -0.1201610000 2 H7_1 H -0.1624095980 -0.2655027915 -0.3630896440 H 0.1201610000 0 H5_1 H -0.1389659994 -0.6261418801 -0.4572061185 H 0.1201610000 0 S0_1 S -0.1545972794 0.1033722325 -0.3185273521 S2 -0.0456008000 3 C9_1 C -0.0703665471 0.1888249018 -0.2954617987 C3 -0.4854364000 2 H6_1 H -0.1908712156 -0.5312384899 -0.4124765699 H 0.1201610000 0 C11_1 C -0.1469158838 0.2689050796 -0.2801753940 C3 0.0995224000 2 C0_1 C -0.0210635900 0.1968131245 -0.2927514838 C2 0.5043514000 1 C10_1 C -0.1003774025 0.2999585825 -0.2712883205 C3 -0.1193350000 2 C1_1 C -0.1887236227 0.3558651882 -0.2618668838 C4 -0.1639421000 3 N2_1 N 0.0199352524 0.2026070526 -0.2912477985 N -0.4826460000 1 H8_1 H -0.0869131778 0.3945554456 -0.2481834023 H 0.1201610000 0 H1_1 H -0.1774056887 0.4805938610 -0.2393212601 H 0.0677642000 0 H2_1 H -0.2125176265 0.5284961767 -0.2755576248 H 0.0677642000 0 H3_1 H -0.2091428757 0.1275495508 -0.2562012688 H 0.0677642000 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 30.6925215801 _cell_length_b 3.9037915653 _cell_length_c 44.8510657108 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.6325398965 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1415191554 0.7160115821 -0.0888408862 S2 -0.0456008000 3 C8_0 C 0.2021864962 0.6274250135 -0.0990089083 C3 0.4517458000 2 C11_0 C 0.1186683875 0.5533368793 -0.0480126229 C3 0.0995224000 2 N0_0 N 0.2439193713 0.6944966803 -0.1289588153 N -0.5066723000 2 C9_0 C 0.2041636297 0.4691640234 -0.0715505870 C3 -0.4854364000 2 C1_0 C 0.0645388380 0.5510228810 -0.0239140158 C4 -0.1639421000 3 C10_0 C 0.1563560662 0.4321860143 -0.0428483997 C3 -0.1193350000 2 C2_0 C 0.2507498084 0.8466795951 -0.1584087310 C3 0.4659746000 2 H0_0 H 0.2774198134 0.6168001971 -0.1307373006 H 0.3325750000 0 C0_0 C 0.2483875690 0.3507345350 -0.0729477347 C2 0.5043514000 1 H1_0 H 0.0489294030 0.8107244051 -0.0182453113 H 0.0677642000 0 H2_0 H 0.0580329093 0.4300211915 -0.0000529140 H 0.0677642000 0 H3_0 H 0.0440885743 0.4083714579 -0.0343948002 H 0.0677642000 0 H8_0 H 0.1505735754 0.3177469857 -0.0191528905 H 0.1201610000 0 C3_0 C 0.2996330894 0.8719545321 -0.1867015298 C3 -0.3694294000 2 C7_0 C 0.2116779562 0.9848753996 -0.1628727376 C3 -0.1393062000 2 N2_0 N 0.2851457223 0.2468806060 -0.0743587163 N -0.4826460000 1 N1_0 N 0.3428173049 0.7412353967 -0.1859420569 N 0.6580224000 2 C4_0 C 0.3072171387 1.0219186921 -0.2172663865 C3 -0.0094750000 2 C6_0 C 0.2201007147 1.1364961785 -0.1930632404 C3 -0.1201610000 2 H7_0 H 0.1738439187 0.9756355620 -0.1423413172 H 0.1201610000 0 O0_0 O 0.3384009437 0.5974051770 -0.1592921526 O1 -0.3770620000 2 O1_0 O 0.3840331589 0.7693754666 -0.2116611963 O1 -0.3770620000 2 C5_0 C 0.2680724901 1.1536701920 -0.2206697878 C3 -0.1201610000 2 H4_0 H 0.3447349183 1.0305724595 -0.2381629951 H 0.1201610000 0 H6_0 H 0.1887679610 1.2438869107 -0.1950044050 H 0.1201610000 0 H5_0 H 0.2747880432 1.2703917563 -0.2445123753 H 0.1201610000 0 N2_1 N 0.0340427300 0.9975801099 -0.0729450128 N -0.4826460000 1 C0_1 C -0.0027976582 1.1011235792 -0.0714271345 C2 0.5043514000 1 C9_1 C -0.0469081378 1.2195669803 -0.0701967247 C3 -0.4854364000 2 C8_1 C -0.0482686489 1.3847740262 -0.0975622548 C3 0.4517458000 2 C10_1 C -0.0950149346 1.1787162519 -0.0419002288 C3 -0.1193350000 2 S0_1 S -0.1086889601 1.4738097498 -0.0879147444 S2 -0.0456008000 3 N0_1 N -0.0060814079 1.4661457533 -0.1266927125 N -0.5066723000 2 C11_1 C -0.1322926494 1.3029674723 -0.0473507210 C3 0.0995224000 2 H8_1 H -0.1013194233 1.0589816739 -0.0183057219 H 0.1201610000 0 C2_1 C 0.0013690767 1.6320248649 -0.1556561276 C3 0.4659746000 2 H0_1 H 0.0273740727 1.4083906045 -0.1273157116 H 0.3325750000 0 C1_1 C -0.1865814144 1.2970574767 -0.0237749268 C4 -0.1639421000 3 C3_1 C 0.0508070612 1.7095276503 -0.1813562292 C3 -0.3694294000 2 C7_1 C -0.0375883937 1.7342083838 -0.1620585776 C3 -0.1393062000 2 H1_1 H -0.2063534859 1.1545993668 -0.0347794813 H 0.0677642000 0 H2_1 H -0.2025081188 1.5558371961 -0.0180112926 H 0.0677642000 0 H3_1 H -0.1935653281 1.1740472661 0.0001034714 H 0.0677642000 0 N1_1 N 0.0939035193 1.6099982525 -0.1787601925 N 0.6580224000 2 C4_1 C 0.0591399343 1.8840324544 -0.2110193047 C3 -0.0094750000 2 C6_1 C -0.0285196846 1.9037430646 -0.1915772877 C3 -0.1201610000 2 H7_1 H -0.0757781039 1.6767147929 -0.1438377754 H 0.1201610000 0 O0_1 O 0.0889177151 1.4411460184 -0.1531742420 O1 -0.3770620000 2 O1_1 O 0.1357342766 1.6877018646 -0.2020105590 O1 -0.3770620000 2 C5_1 C 0.0200871486 1.9810320601 -0.2162726923 C3 -0.1201610000 2 H4_1 H 0.0970890736 1.9412593019 -0.2297010094 H 0.1201610000 0 H6_1 H -0.0598974703 1.9779860017 -0.1952603111 H 0.1201610000 0 H5_1 H 0.0275467250 2.1187286726 -0.2392919849 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 30.6899616963 _cell_length_b 3.9025911760 _cell_length_c 39.9223135558 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.6147179642 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7220879129 -0.3387351414 0.4113274076 S2 -0.0456008000 3 C8_0 C -0.7776425291 -0.2491724209 0.4010979374 C3 0.4517458000 2 C11_0 C -0.7196664106 -0.1758431140 0.4521334312 C3 0.0995224000 2 N0_0 N -0.8043781230 -0.3161238812 0.3711294283 N -0.5066723000 2 C9_0 C -0.7933558289 -0.0905699856 0.4285315832 C3 -0.4854364000 2 C1_0 C -0.6776003980 -0.1743290682 0.4762521155 C4 -0.1639421000 3 C10_0 C -0.7599106889 -0.0537705063 0.4572530080 C3 -0.1193350000 2 C2_0 C -0.7964559043 -0.4685036217 0.3417024483 C3 0.4659746000 2 H0_0 H -0.8369916899 -0.2381983009 0.3693103703 H 0.3325750000 0 C0_0 C -0.8368986161 0.0277765573 0.4270684308 C2 0.5043514000 1 H1_0 H -0.6518661558 -0.0319458671 0.4657985756 H 0.0677642000 0 H2_0 H -0.6648941456 -0.4343453019 0.4818971431 H 0.0677642000 0 H3_0 H -0.6830250891 -0.0534112946 0.5001120308 H 0.0677642000 0 H8_0 H -0.7659473244 0.0613428659 0.4809214158 H 0.1201610000 0 C3_0 C -0.8311803762 -0.4940416504 0.3133977357 C3 -0.3694294000 2 C7_0 C -0.7551336643 -0.6066556847 0.3372748211 C3 -0.1393062000 2 N2_0 N -0.8729839071 0.1312474168 0.4255773683 N -0.4826460000 1 N1_0 N -0.8747668614 -0.3634744243 0.3141224617 N 0.6580224000 2 C4_0 C -0.8234517953 -0.6441752893 0.2828546858 C3 -0.0094750000 2 C6_0 C -0.7484308623 -0.7584255074 0.3071040393 C3 -0.1201610000 2 H7_0 H -0.7275718043 -0.5971939665 0.3578170322 H 0.1201610000 0 O0_0 O -0.8837035736 -0.2194553515 0.3407472314 O1 -0.3770620000 2 O1_0 O -0.9031117561 -0.3918746237 0.2883925435 O1 -0.3770620000 2 C5_0 C -0.7825869801 -0.7758317563 0.2794844967 C3 -0.1201610000 2 H4_0 H -0.8505116936 -0.6530951146 0.2619471836 H 0.1201610000 0 H6_0 H -0.7161186608 -0.8658321061 0.3051879661 H 0.1201610000 0 H5_0 H -0.7773555910 -0.8927126129 0.2556602484 H 0.1201610000 0 N2_1 N -0.6226570029 -0.6247477153 0.4270731026 N -0.4826460000 1 C0_1 C -0.5865759611 -0.7282237122 0.4285104682 C2 0.5043514000 1 C9_1 C -0.5430676216 -0.8463348236 0.4296965376 C3 -0.4854364000 2 C8_1 C -0.5279868042 -1.0107749824 0.4023117455 C3 0.4517458000 2 C10_1 C -0.5091050549 -0.8055020074 0.4579937357 C3 -0.1193350000 2 S0_1 S -0.4723514835 -1.0989424739 0.4119460827 S2 -0.0456008000 3 N0_1 N -0.5556102470 -1.0919472284 0.3731667066 N -0.5066723000 2 C11_1 C -0.4690526881 -0.9287657359 0.4525342759 C3 0.0995224000 2 H8_1 H -0.5146580224 -0.6868876788 0.4816178956 H 0.1201610000 0 C2_1 C -0.5485700956 -1.2575281238 0.3441889317 C3 0.4659746000 2 H0_1 H -0.5887638448 -1.0341290894 0.3725206965 H 0.3325750000 0 C1_1 C -0.4265461047 -0.9224599828 0.4761271482 C4 -0.1639421000 3 C3_1 C -0.5851556929 -1.3342928066 0.3184492642 C3 -0.3694294000 2 C7_1 C -0.5064124413 -1.3601496332 0.3378204241 C3 -0.1393062000 2 H1_1 H -0.4315237188 -0.7990701920 0.4999758400 H 0.0677642000 0 H2_1 H -0.4134785197 -1.1811733667 0.4819375612 H 0.0677642000 0 H3_1 H -0.4012668604 -0.7800382233 0.4651256381 H 0.0677642000 0 N1_1 N -0.6295383037 -1.2341195156 0.3210071859 N 0.6580224000 2 C4_1 C -0.5786585255 -1.5086645772 0.2887841136 C3 -0.0094750000 2 C6_1 C -0.5007269628 -1.5295624560 0.3082997550 C3 -0.1201610000 2 H7_1 H -0.4773375971 -1.3032557475 0.3560777445 H 0.1201610000 0 O0_1 O -0.6373458718 -1.0655866014 0.3466087225 O1 -0.3770620000 2 O1_1 O -0.6597401171 -1.3109558255 0.2977126325 O1 -0.3770620000 2 C5_1 C -0.5369870507 -1.6062444900 0.2835713277 C3 -0.1201610000 2 H4_1 H -0.6072602128 -1.5653274362 0.2700689714 H 0.1201610000 0 H6_1 H -0.4675096560 -1.6041859322 0.3046438640 H 0.1201610000 0 H5_1 H -0.5329509216 -1.7439308490 0.2605541848 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_148 _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 3.9367899357 _cell_length_b 7.2455334719 _cell_length_c 82.0610801765 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.1030335845 0.2353374835 0.9198770155 S2 -0.0456008000 3 C8_0 C 0.9520250133 0.4522322095 0.9247517323 C3 0.4517458000 2 C11_0 C 0.9733692788 0.2543266366 0.8996930492 C3 0.0995224000 2 N0_0 N 0.9746727048 0.5411807995 0.9394415742 N -0.5066723000 2 C9_0 C 0.7980512310 0.5341946056 0.9111117031 C3 -0.4854364000 2 C1_0 C 1.0400607866 0.1035564297 0.8877719718 C4 -0.1639421000 3 C10_0 C 0.8153299086 0.4197217767 0.8969898207 C3 -0.1193350000 2 C2_0 C 1.1117043382 0.4906762749 0.9541216200 C3 0.4659746000 2 H0_0 H 0.8763887953 0.6740956324 0.9399491335 H 0.3325750000 0 C0_0 C 0.6361160698 0.7070788911 0.9118545721 C2 0.5043514000 1 H1_0 H 1.3131882715 0.0861466246 0.8855195010 H 0.0677642000 0 H2_0 H 0.9148366853 0.1354489928 0.8761518516 H 0.0677642000 0 H3_0 H 0.9438456642 -0.0292843987 0.8922086733 H 0.0677642000 0 H8_0 H 0.7094730482 0.4589544503 0.8852502933 H 0.1201610000 0 C3_0 C 1.1014305566 0.6168553346 0.9676094123 C3 -0.3694294000 2 C7_0 C 1.2662872587 0.3175346434 0.9569540725 C3 -0.1393062000 2 N2_0 N 0.4968180840 0.8496288252 0.9128108423 N -0.4826460000 1 N1_0 N 0.9415058644 0.7944009852 0.9666567584 N 0.6580224000 2 C4_0 C 1.2423780201 0.5683282600 0.9827473153 C3 -0.0094750000 2 C6_0 C 1.4051533421 0.2728244350 0.9719514434 C3 -0.1201610000 2 H7_0 H 1.2782099802 0.2152834746 0.9472734972 H 0.1201610000 0 O0_0 O 0.8107378544 0.8473309823 0.9533201597 O1 -0.3770620000 2 O1_0 O 0.9296395414 0.8937030511 0.9790675974 O1 -0.3770620000 2 C5_0 C 1.3945838202 0.3985525327 0.9849803456 C3 -0.1201610000 2 H4_0 H 1.2289159466 0.6677618167 0.9926379376 H 0.1201610000 0 H6_0 H 1.5261521770 0.1385718854 0.9734791687 H 0.1201610000 0 H5_0 H 1.5053688902 0.3641568289 0.9967461225 H 0.1201610000 0 H8_1 H 1.2107210930 0.4044694498 0.8664595853 H 0.1201610000 0 C10_1 C 1.3133175048 0.4450508168 0.8546885282 C3 -0.1193350000 2 C9_1 C 1.2926222090 0.3319802391 0.8404863191 C3 -0.4854364000 2 C11_1 C 1.4698577608 0.6109315836 0.8520202349 C3 0.0995224000 2 C0_1 C 1.1312607118 0.1589185837 0.8397466631 C2 0.5043514000 1 C8_1 C 1.4417414280 0.4157088543 0.8268067560 C3 0.4517458000 2 S0_1 S 1.5941135612 0.6320528827 0.8317798188 S2 -0.0456008000 3 C1_1 C 1.5384441469 0.7609567332 0.8639905011 C4 -0.1639421000 3 N2_1 N 0.9924777623 0.0161790503 0.8388443554 N -0.4826460000 1 N0_1 N 1.4565061186 0.3296907216 0.8119562072 N -0.5066723000 2 H1_1 H 1.4423744457 0.8941528817 0.8596243477 H 0.0677642000 0 H2_1 H 1.8118691956 0.7779262037 0.8661875936 H 0.0677642000 0 H3_1 H 1.4141893178 0.7286712659 0.8756257544 H 0.0677642000 0 C2_1 C 1.5841526951 0.3838563134 0.7971800679 C3 0.4659746000 2 H0_1 H 1.3524806741 0.1982002839 0.8112754757 H 0.3325750000 0 C3_1 C 1.5593391567 0.2626685230 0.7833833260 C3 -0.3694294000 2 C7_1 C 1.7429926572 0.5562700689 0.7945525702 C3 -0.1393062000 2 N1_1 N 1.4028486916 0.0840622478 0.7842559105 N 0.6580224000 2 C4_1 C 1.6826028703 0.3173387052 0.7680423464 C3 -0.0094750000 2 C6_1 C 1.8671727940 0.6062353853 0.7793933540 C3 -0.1201610000 2 H7_1 H 1.7702270156 0.6538825338 0.8045293270 H 0.1201610000 0 O0_1 O 1.2738072931 0.0295806608 0.7975863440 O1 -0.3770620000 2 O1_1 O 1.3937622507 -0.0146950100 0.7718085240 O1 -0.3770620000 2 C5_1 C 1.8360919811 0.4870548834 0.7659747902 C3 -0.1201610000 2 H4_1 H 1.6497787658 0.2225598078 0.7578906156 H 0.1201610000 0 H6_1 H 1.9915515096 0.7397799434 0.7780288899 H 0.1201610000 0 H5_1 H 1.9285867589 0.5268877353 0.7539875703 H 0.1201610000 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 36.7660602397 _cell_length_b 4.1443618949 _cell_length_c 36.9406878151 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.7134911192 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6873164748 0.7197410472 0.4209546039 S2 -0.0456008000 3 C8_0 C -0.6429187158 0.5156902730 0.3795238109 C3 0.4517458000 2 C11_0 C -0.6638051129 0.7649401981 0.4503967642 C3 0.0995224000 2 N0_0 N -0.6432229195 0.4047541765 0.3442073303 N -0.5066723000 2 C9_0 C -0.6109133494 0.4841398848 0.3886161682 C3 -0.4854364000 2 C1_0 C -0.6878979430 0.9244706907 0.4937184775 C4 -0.1639421000 3 C10_0 C -0.6230745899 0.6299728833 0.4288760320 C3 -0.1193350000 2 C2_0 C -0.6135770054 0.4796428659 0.3015289522 C3 0.4659746000 2 H0_0 H -0.6696184268 0.2766374592 0.3493935435 H 0.3325750000 0 C0_0 C -0.5719151690 0.3101870168 0.3620009469 C2 0.5043514000 1 H1_0 H -0.6646623045 1.0159000438 0.5010813152 H 0.0677642000 0 H2_0 H -0.7095261123 0.7538973875 0.5195322109 H 0.0677642000 0 H3_0 H -0.7076825840 1.1281993115 0.4950803167 H 0.0677642000 0 H8_0 H -0.6025813406 0.6321158315 0.4417104297 H 0.1201610000 0 C3_0 C -0.6179609279 0.3628132278 0.2676347210 C3 -0.3694294000 2 C7_0 C -0.5776372641 0.6827111612 0.2890153242 C3 -0.1393062000 2 N2_0 N -0.5399937417 0.1608128276 0.3403532247 N -0.4826460000 1 N1_0 N -0.6525053247 0.1534537925 0.2757625410 N 0.6580224000 2 C4_0 C -0.5875734172 0.4477235922 0.2241342524 C3 -0.0094750000 2 C6_0 C -0.5483498749 0.7640059031 0.2461668534 C3 -0.1201610000 2 H7_0 H -0.5735337353 0.7819164080 0.3138022142 H 0.1201610000 0 O0_0 O -0.6799996176 0.0625475888 0.3141929618 O1 -0.3770620000 2 O1_0 O -0.6549420555 0.0608753373 0.2449516685 O1 -0.3770620000 2 C5_0 C -0.5529012303 0.6458218857 0.2131912795 C3 -0.1201610000 2 H4_0 H -0.5927337853 0.3498854232 0.1999885991 H 0.1201610000 0 H6_0 H -0.5215814450 0.9276839437 0.2375352353 H 0.1201610000 0 H5_0 H -0.5290654413 0.7121751702 0.1797334492 H 0.1201610000 0 O0_1 O -0.7518311788 0.2995084501 0.4040822670 O1 -0.3770620000 2 N1_1 N -0.7854955979 0.2390127140 0.4050889340 N 0.6580224000 2 O1_1 O -0.8153670143 0.0642471251 0.4347185862 O1 -0.3770620000 2 C3_1 C -0.7906617272 0.3658237739 0.3719287095 C3 -0.3694294000 2 C2_1 C -0.8282791910 0.3012345826 0.3706457869 C3 0.4659746000 2 C4_1 C -0.7562413298 0.5529538204 0.3397198399 C3 -0.0094750000 2 N0_1 N -0.8619688303 0.1233560919 0.4030359889 N -0.5066723000 2 C7_1 C -0.8281591994 0.4290363321 0.3351373077 C3 -0.1393062000 2 C5_1 C -0.7572543695 0.6749886216 0.3054806265 C3 -0.1201610000 2 H4_1 H -0.7288376741 0.6021852357 0.3424363769 H 0.1201610000 0 C8_1 C -0.9016018440 0.0367394067 0.4109964331 C3 0.4517458000 2 H0_1 H -0.8550833503 0.0516677062 0.4256499667 H 0.3325750000 0 C6_1 C -0.7935415308 0.6107512393 0.3034325818 C3 -0.1201610000 2 H7_1 H -0.8553406449 0.3849992259 0.3318271538 H 0.1201610000 0 H5_1 H -0.7301015901 0.8201093117 0.2810027878 H 0.1201610000 0 S0_1 S -0.9222385700 0.1249034871 0.3798579400 S2 -0.0456008000 3 C9_1 C -0.9323570200 -0.1408017158 0.4477117583 C3 -0.4854364000 2 H6_1 H -0.7953078272 0.7047815250 0.2768771242 H 0.1201610000 0 C11_1 C -0.9715322170 -0.0675524990 0.4153416593 C3 0.0995224000 2 C0_1 C -0.9240523794 -0.2593857326 0.4782654806 C2 0.5043514000 1 C10_1 C -0.9717502662 -0.1949739018 0.4495567519 C3 -0.1193350000 2 C1_1 C -1.0060783927 -0.0843458156 0.4059639533 C4 -0.1639421000 3 N2_1 N -0.9166999344 -0.3636387126 0.5031139898 N -0.4826460000 1 H8_1 H -0.9993742462 -0.3275063657 0.4754187970 H 0.1201610000 0 H1_1 H -1.0171569114 0.1566343091 0.4036071885 H 0.0677642000 0 H2_1 H -0.9950902080 -0.2115936483 0.3754962746 H 0.0677642000 0 H3_1 H -1.0342947939 -0.2144393526 0.4322802047 H 0.0677642000 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 13.5872211631 _cell_length_b 8.4751062265 _cell_length_c 20.3747354059 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.8195640454 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0779654690 0.5342556510 0.3242257721 S2 -0.0456008000 3 C8_0 C -0.1126766718 0.3431942237 0.3431171026 C3 0.4517458000 2 C11_0 C -0.0724951424 0.5898994004 0.4061165034 C3 0.0995224000 2 N0_0 N -0.1217670222 0.2201164841 0.2995059144 N -0.5066723000 2 C9_0 C -0.1217936482 0.3258008519 0.4113086405 C3 -0.4854364000 2 C1_0 C -0.0449914313 0.7539335324 0.4247866375 C4 -0.1639421000 3 C10_0 C -0.0980321738 0.4668934762 0.4461527100 C3 -0.1193350000 2 C2_0 C -0.1380455365 0.2196098277 0.2331099293 C3 0.4659746000 2 H0_0 H -0.1147392371 0.1069702049 0.3177998488 H 0.3325750000 0 C0_0 C -0.1533470614 0.1859670827 0.4421776664 C2 0.5043514000 1 H1_0 H -0.1034714363 0.8384537974 0.4128948980 H 0.0677642000 0 H2_0 H 0.0221484305 0.7926714351 0.3993604637 H 0.0677642000 0 H3_0 H -0.0324607733 0.7599630807 0.4778746223 H 0.0677642000 0 H8_0 H -0.1015927566 0.4759656558 0.4992980109 H 0.1201610000 0 C3_0 C -0.1399263951 0.0741554076 0.1969097008 C3 -0.3694294000 2 C7_0 C -0.1552322907 0.3592039162 0.1970403983 C3 -0.1393062000 2 N2_0 N -0.1806569196 0.0710310146 0.4685287381 N -0.4826460000 1 N1_0 N -0.1257502805 -0.0765880103 0.2274594264 N 0.6580224000 2 C4_0 C -0.1573640334 0.0736505447 0.1289050551 C3 -0.0094750000 2 C6_0 C -0.1719611726 0.3558139481 0.1301148112 C3 -0.1201610000 2 H7_0 H -0.1569937173 0.4725294404 0.2221255043 H 0.1201610000 0 O0_0 O -0.1044463239 -0.0821184686 0.2880043214 O1 -0.3770620000 2 O1_0 O -0.1346636633 -0.1993150127 0.1942805110 O1 -0.3770620000 2 C5_0 C -0.1727046723 0.2128507320 0.0953121991 C3 -0.1201610000 2 H4_0 H -0.1594941537 -0.0388990414 0.1033913373 H 0.1201610000 0 H6_0 H -0.1865938851 0.4662624152 0.1045873477 H 0.1201610000 0 H5_0 H -0.1865967899 0.2092740952 0.0427735841 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_151 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3527228697 _cell_length_b 11.7822796153 _cell_length_c 15.1875126696 _cell_angle_alpha 113.8732470007 _cell_angle_beta 94.9833695850 _cell_angle_gamma 90.5535122919 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2078123194 0.3931177716 0.5394500562 S2 -0.0456008000 3 C8_0 C 0.3524542723 0.4667580979 0.6439186360 C3 0.4517458000 2 C11_0 C 0.2028272347 0.2536289727 0.5527068592 C3 0.0995224000 2 N0_0 N 0.4189231501 0.5879950514 0.6834624213 N -0.5066723000 2 C9_0 C 0.3939469655 0.3841856178 0.6876120253 C3 -0.4854364000 2 C1_0 C 0.0952454187 0.1431300474 0.4786567930 C4 -0.1639421000 3 C10_0 C 0.3085814303 0.2634821825 0.6344723684 C3 -0.1193350000 2 C2_0 C 0.4207441119 0.6766330616 0.6468842178 C3 0.4659746000 2 H0_0 H 0.4904695990 0.6195146506 0.7516131933 H 0.3325750000 0 C0_0 C 0.5091621025 0.4203418367 0.7744748881 C2 0.5043514000 1 H1_0 H -0.0386294066 0.1313225136 0.5017300201 H 0.0677642000 0 H2_0 H 0.1693664562 0.0585057082 0.4663284810 H 0.0677642000 0 H3_0 H 0.0707702450 0.1512293920 0.4091308735 H 0.0677642000 0 H8_0 H 0.3298649552 0.1867630840 0.6560226237 H 0.1201610000 0 C3_0 C 0.5159475551 0.7947924516 0.7018422185 C3 -0.3694294000 2 C7_0 C 0.3361889730 0.6575784616 0.5544124257 C3 -0.1393062000 2 N2_0 N 0.6034114230 0.4540515693 0.8474535673 N -0.4826460000 1 N1_0 N 0.6192204355 0.8227931784 0.7929180216 N 0.6580224000 2 C4_0 C 0.5167542663 0.8877461794 0.6659479778 C3 -0.0094750000 2 C6_0 C 0.3424254386 0.7493733097 0.5198645097 C3 -0.1201610000 2 H7_0 H 0.2669438673 0.5688741927 0.5075655975 H 0.1201610000 0 O0_0 O 0.6101350599 0.7477099320 0.8333730063 O1 -0.3770620000 2 O1_0 O 0.7177126870 0.9208909100 0.8315373780 O1 -0.3770620000 2 C5_0 C 0.4300798474 0.8662198009 0.5760155664 C3 -0.1201610000 2 H4_0 H 0.5893739226 0.9759697462 0.7105057403 H 0.1201610000 0 H6_0 H 0.2796257610 0.7296580902 0.4472974203 H 0.1201610000 0 H5_0 H 0.4331181851 0.9377368095 0.5479239679 H 0.1201610000 0 O0_1 O -0.1240409010 0.4697516237 0.6905451057 O1 -0.3770620000 2 N1_1 N -0.0611144700 0.5808160229 0.7367776780 N 0.6580224000 2 O1_1 O -0.0776759861 0.6589862162 0.7008875949 O1 -0.3770620000 2 C3_1 C 0.0327716484 0.6168326096 0.8316339708 C3 -0.3694294000 2 C2_1 C 0.0865013908 0.5285340773 0.8708008808 C3 0.4659746000 2 C4_1 C 0.0727931032 0.7447097451 0.8852513002 C3 -0.0094750000 2 N0_1 N 0.0385388220 0.4048309906 0.8199275755 N -0.5066723000 2 C7_1 C 0.1890686813 0.5756967136 0.9622384143 C3 -0.1393062000 2 C5_1 C 0.1683804442 0.7879710451 0.9759432559 C3 -0.1201610000 2 H4_1 H 0.0225190411 0.8078252489 0.8536721475 H 0.1201610000 0 C8_1 C 0.0850767253 0.3016908652 0.8353291075 C3 0.4517458000 2 H0_1 H -0.0485274258 0.3902756540 0.7586076837 H 0.3325750000 0 C6_1 C 0.2286786226 0.7018296241 1.0131184616 C3 -0.1201610000 2 H7_1 H 0.2353167770 0.5142342929 0.9962205783 H 0.1201610000 0 H5_1 H 0.1947034321 0.8872775893 1.0183492301 H 0.1201610000 0 S0_1 S 0.2568263544 0.2915884192 0.9166641718 S2 -0.0456008000 3 C9_1 C 0.0006513472 0.1835673104 0.7799444736 C3 -0.4854364000 2 H6_1 H 0.3056726872 0.7332013133 1.0841631852 H 0.1201610000 0 C11_1 C 0.2191189553 0.1316857254 0.8767564363 C3 0.0995224000 2 C0_1 C -0.1481846545 0.1636346765 0.7098880891 C2 0.5043514000 1 C10_1 C 0.0794053701 0.0882193342 0.8041702940 C3 -0.1193350000 2 C1_1 C 0.3294598022 0.0615555156 0.9231410900 C4 -0.1639421000 3 N2_1 N -0.2730195264 0.1460734210 0.6516204665 N -0.4826460000 1 H8_1 H 0.0293832663 -0.0085180949 0.7700998764 H 0.1201610000 0 H1_1 H 0.3131265441 0.0955758713 1.0007775018 H 0.0677642000 0 H2_1 H 0.4760494982 0.0688440528 0.9160165164 H 0.0677642000 0 H3_1 H 0.2852800625 -0.0371785556 0.8880855484 H 0.0677642000 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 5.0949818402 _cell_length_b 16.8310720493 _cell_length_c 14.6327652414 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.8449150115 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8485990786 0.5678888783 0.0891065506 S2 -0.0456008000 3 C8_0 C -1.0835761619 0.6437828494 0.1351098327 C3 0.4517458000 2 C11_0 C -1.0729001468 0.4954971547 0.1574222720 C3 0.0995224000 2 N0_0 N -1.0497166363 0.7232578560 0.1153932574 N -0.5066723000 2 C9_0 C -1.3293447797 0.6126581430 0.2004676002 C3 -0.4854364000 2 C1_0 C -0.9841293565 0.4106438957 0.1506423816 C4 -0.1639421000 3 C10_0 C -1.3188997002 0.5286630484 0.2125850482 C3 -0.1193350000 2 C2_0 C -0.8303567608 0.7673680601 0.0596498894 C3 0.4659746000 2 H0_0 H -1.2153792188 0.7596374913 0.1524048215 H 0.3325750000 0 C0_0 C -1.5566965145 0.6623720128 0.2467377542 C2 0.5043514000 1 H1_0 H -0.7975034276 0.4022534628 0.1716666949 H 0.0677642000 0 H2_0 H -0.9378694790 0.3876744853 0.0765930564 H 0.0677642000 0 H3_0 H -1.1516770481 0.3741605298 0.1985442121 H 0.0677642000 0 H8_0 H -1.4891290129 0.4948769311 0.2618901119 H 0.1201610000 0 C3_0 C -0.8519772731 0.8523578232 0.0583979673 C3 -0.3694294000 2 C7_0 C -0.5765704876 0.7339187458 0.0011370309 C3 -0.1393062000 2 N2_0 N -1.7383553973 0.7070290469 0.2816732179 N -0.4826460000 1 N1_0 N -1.0925189246 0.8945276056 0.1166849758 N 0.6580224000 2 C4_0 C -0.6315096849 0.8987213374 -0.0001329986 C3 -0.0094750000 2 C6_0 C -0.3601524571 0.7808831502 -0.0544803610 C3 -0.1201610000 2 H7_0 H -0.5502322512 0.6697652829 -0.0010577235 H 0.1201610000 0 O0_0 O -1.0922074192 0.9686933703 0.1162592147 O1 -0.3770620000 2 O1_0 O -1.3029076162 0.8559822867 0.1688515596 O1 -0.3770620000 2 C5_0 C -0.3858976064 0.8639616817 -0.0557963539 C3 -0.1201610000 2 H4_0 H -0.6650674699 0.9623901953 -0.0006937312 H 0.1201610000 0 H6_0 H -0.1669761438 0.7536309561 -0.0994631658 H 0.1201610000 0 H5_0 H -0.2153718699 0.9002434175 -0.1008171044 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_153 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9671606239 _cell_length_b 45.6809424257 _cell_length_c 12.8336514960 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.0744817775 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4597903151 0.5868803293 0.5790805414 S2 -0.0456008000 3 C8_0 C 0.3313787401 0.5665584583 0.6800863888 C3 0.4517458000 2 C11_0 C 0.4055136576 0.5580603197 0.4905189284 C3 0.0995224000 2 N0_0 N 0.2910408523 0.5809172139 0.7721728276 N -0.5066723000 2 C9_0 C 0.2561023701 0.5379028984 0.6464728865 C3 -0.4854364000 2 C1_0 C 0.4631223296 0.5617470248 0.3789503689 C4 -0.1639421000 3 C10_0 C 0.3017956468 0.5335656664 0.5387017173 C3 -0.1193350000 2 C2_0 C 0.3784154408 0.5722136564 0.8748010727 C3 0.4659746000 2 H0_0 H 0.1845735833 0.6015909963 0.7674764211 H 0.3325750000 0 C0_0 C 0.1200413554 0.5161432033 0.7064416220 C2 0.5043514000 1 H1_0 H 0.7291719560 0.5672672775 0.3731071408 H 0.0677642000 0 H2_0 H 0.3034598043 0.5794061830 0.3402720346 H 0.0677642000 0 H3_0 H 0.3969149307 0.5413642280 0.3356532197 H 0.0677642000 0 H8_0 H 0.2504556673 0.5128482681 0.4978621643 H 0.1201610000 0 C3_0 C 0.2933222736 0.5900673488 0.9591954760 C3 -0.3694294000 2 C7_0 C 0.5598357465 0.5461344997 0.9022714739 C3 -0.1393062000 2 N2_0 N 0.0016467804 0.4978617448 0.7540562660 N -0.4826460000 1 N1_0 N 0.1092064715 0.6170098923 0.9410946585 N 0.6580224000 2 C4_0 C 0.3854399043 0.5815544264 1.0647208651 C3 -0.0094750000 2 C6_0 C 0.6489031489 0.5382617222 1.0066512846 C3 -0.1201610000 2 H7_0 H 0.6361078758 0.5323416068 0.8405581427 H 0.1201610000 0 O0_0 O 0.0240753225 0.6259806115 0.8471377137 O1 -0.3770620000 2 O1_0 O 0.0329256576 0.6312388326 1.0170340002 O1 -0.3770620000 2 C5_0 C 0.5617489394 0.5558274867 1.0886803738 C3 -0.1201610000 2 H4_0 H 0.3132177895 0.5958023094 1.1257232120 H 0.1201610000 0 H6_0 H 0.7931119608 0.5182033435 1.0258564972 H 0.1201610000 0 H5_0 H 0.6360840103 0.5491345847 1.1699527674 H 0.1201610000 0 H0_1 H 0.7566807641 0.6485895979 0.4988367381 H 0.3325750000 0 N0_1 N 0.6463946053 0.6690942840 0.4937463341 N -0.5066723000 2 C2_1 C 0.5505731389 0.6773900425 0.3911823684 C3 0.4659746000 2 C8_1 C 0.6019418170 0.6834882217 0.5856678569 C3 0.4517458000 2 C3_1 C 0.6314354260 0.6595148971 0.3062777428 C3 -0.3694294000 2 C7_1 C 0.3643694168 0.7032629804 0.3641197423 C3 -0.1393062000 2 S0_1 S 0.4718509477 0.6632164864 0.6863411758 S2 -0.0456008000 3 C9_1 C 0.6738832442 0.7122280041 0.6189571202 C3 -0.4854364000 2 N1_1 N 0.8182348301 0.6326867121 0.3238031757 N 0.6580224000 2 C4_1 C 0.5321822583 0.6678329871 0.2008479102 C3 -0.0094750000 2 C6_1 C 0.2683458291 0.7109178832 0.2599075277 C3 -0.1201610000 2 H7_1 H 0.2903247615 0.7170708027 0.4261137177 H 0.1201610000 0 C11_1 C 0.5195265640 0.6921966151 0.7742690248 C3 0.0995224000 2 C0_1 C 0.8092674816 0.7338219415 0.5580564704 C2 0.5043514000 1 C10_1 C 0.6234278422 0.7167254996 0.7262474893 C3 -0.1193350000 2 O0_1 O 0.9105283264 0.6239539263 0.4176860209 O1 -0.3770620000 2 O1_1 O 0.8893812080 0.6183501182 0.2474615810 O1 -0.3770620000 2 C5_1 C 0.3521375681 0.6934080397 0.1772295109 C3 -0.1201610000 2 H4_1 H 0.6015930329 0.6535348518 0.1395656926 H 0.1201610000 0 H6_1 H 0.1213842471 0.7308775396 0.2419310429 H 0.1201610000 0 C1_1 C 0.4566763715 0.6885772714 0.8853481666 C4 -0.1639421000 3 N2_1 N 0.9263432944 0.7517082015 0.5084117148 N -0.4826460000 1 H8_1 H 0.6712886830 0.7374662950 0.7673053283 H 0.1201610000 0 H5_1 H 0.2725514740 0.6998992472 0.0959156253 H 0.1201610000 0 H1_1 H 0.5097662005 0.7093383821 0.9273007379 H 0.0677642000 0 H2_1 H 0.1924650589 0.6821701356 0.8898365915 H 0.0677642000 0 H3_1 H 0.6227852057 0.6715690686 0.9257349917 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_154 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 28.2890423137 _cell_length_b 5.4218162619 _cell_length_c 15.6833776388 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.8786141108 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1576896662 1.1001018489 -0.2146035666 S2 -0.0456008000 3 C8_0 C 0.1503048878 1.0775448222 -0.3263199495 C3 0.4517458000 2 C11_0 C 0.1954598647 0.8444394583 -0.1976952680 C3 0.0995224000 2 N0_0 N 0.1230615070 1.2273956519 -0.3868939306 N -0.5066723000 2 C9_0 C 0.1770475522 0.8778447030 -0.3490301358 C3 -0.4854364000 2 C1_0 C 0.2153564044 0.7562303195 -0.1081868785 C4 -0.1639421000 3 C10_0 C 0.2023172170 0.7478275526 -0.2750675671 C3 -0.1193350000 2 C2_0 C 0.0926401271 1.4190618740 -0.3787682948 C3 0.4659746000 2 H0_0 H 0.1232952962 1.1894433763 -0.4515950342 H 0.3325750000 0 C0_0 C 0.1776119760 0.8126908345 -0.4356915127 C2 0.5043514000 1 H1_0 H 0.1866783921 0.6926675435 -0.0750241372 H 0.0677642000 0 H2_0 H 0.2355095466 0.9017334973 -0.0681492186 H 0.0677642000 0 H3_0 H 0.2394117064 0.5996585055 -0.1117617127 H 0.0677642000 0 H8_0 H 0.2247799632 0.5871871514 -0.2796572136 H 0.1201610000 0 C3_0 C 0.0693718497 1.5521165122 -0.4541480395 C3 -0.3694294000 2 C7_0 C 0.0830920905 1.4997567699 -0.2980317576 C3 -0.1393062000 2 N2_0 N 0.1775722996 0.7600073850 -0.5081856239 N -0.4826460000 1 N1_0 N 0.0745099178 1.4877819872 -0.5408431330 N 0.6580224000 2 C4_0 C 0.0401474936 1.7569894737 -0.4461223121 C3 -0.0094750000 2 C6_0 C 0.0540393465 1.7016096138 -0.2917870197 C3 -0.1201610000 2 H7_0 H 0.0983594650 1.4038587168 -0.2383598863 H 0.1201610000 0 O0_0 O 0.0557188051 1.6208755433 -0.6026806059 O1 -0.3770620000 2 O1_0 O 0.0975999127 1.2943400188 -0.5527277505 O1 -0.3770620000 2 C5_0 C 0.0322959792 1.8335462816 -0.3659796718 C3 -0.1201610000 2 H4_0 H 0.0243972927 1.8514879046 -0.5057790559 H 0.1201610000 0 H6_0 H 0.0485965761 1.7552762486 -0.2274124757 H 0.1201610000 0 H5_0 H 0.0096118577 1.9932161568 -0.3605402896 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_155 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.4982046271 _cell_length_b 16.9851882443 _cell_length_c 16.0447310340 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.7953573641 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0636144479 0.8651385600 0.1064699598 S2 -0.0456008000 3 C8_0 C -0.9988950264 0.8642602640 0.1934212744 C3 0.4517458000 2 C11_0 C -1.1814539015 0.7835925800 0.1489362985 C3 0.0995224000 2 N0_0 N -0.9006674343 0.9166783538 0.2073603747 N -0.5066723000 2 C9_0 C -1.0677663524 0.8019521530 0.2531504702 C3 -0.4854364000 2 C1_0 C -1.2724046968 0.7504796856 0.0998506995 C4 -0.1639421000 3 C10_0 C -1.1714498340 0.7574102362 0.2270309539 C3 -0.1193350000 2 C2_0 C -0.8079280442 0.9741028470 0.1530846723 C3 0.4659746000 2 H0_0 H -0.8891968408 0.9131898403 0.2688444094 H 0.3325750000 0 C0_0 C -1.0339987978 0.7844811974 0.3290735390 C2 0.5043514000 1 H1_0 H -1.3532915851 0.7938588878 0.0935059772 H 0.0677642000 0 H2_0 H -1.3371980136 0.6993207336 0.1372780304 H 0.0677642000 0 H3_0 H -1.1975171645 0.7316979529 0.0310202961 H 0.0677642000 0 H8_0 H -1.2349872406 0.7068848861 0.2651521771 H 0.1201610000 0 C3_0 C -0.7196963257 1.0240875039 0.1864847903 C3 -0.3694294000 2 C7_0 C -0.7914671964 0.9866039267 0.0627774666 C3 -0.1393062000 2 N2_0 N -1.0043436850 0.7690571828 0.3914743436 N -0.4826460000 1 N1_0 N -0.7238634696 1.0173463134 0.2763838016 N 0.6580224000 2 C4_0 C -0.6213343815 1.0818263847 0.1306008618 C3 -0.0094750000 2 C6_0 C -0.6945711062 1.0440116032 0.0091546039 C3 -0.1201610000 2 H7_0 H -0.8498632900 0.9489403394 0.0317560466 H 0.1201610000 0 O0_0 O -0.6516590586 1.0652551584 0.3033428163 O1 -0.3770620000 2 O1_0 O -0.8013694702 0.9623091653 0.3274670150 O1 -0.3770620000 2 C5_0 C -0.6092637099 1.0924017751 0.0427480931 C3 -0.1201610000 2 H4_0 H -0.5516298826 1.1156667904 0.1576514836 H 0.1201610000 0 H6_0 H -0.6817914701 1.0493349082 -0.0610882393 H 0.1201610000 0 H5_0 H -0.5309138460 1.1362074508 -0.0005755051 H 0.1201610000 0 H5_1 H -0.7379411224 0.8011739093 0.0255665541 H 0.1201610000 0 C5_1 C -0.6655145887 0.7534420684 -0.0135432980 C3 -0.1201610000 2 C4_1 C -0.6573214239 0.7376141516 -0.0997346544 C3 -0.0094750000 2 C6_1 C -0.5812034375 0.7070977324 0.0228701010 C3 -0.1201610000 2 C3_1 C -0.5661035528 0.6754881176 -0.1507373942 C3 -0.3694294000 2 H4_1 H -0.7226138076 0.7719507216 -0.1292375442 H 0.1201610000 0 C7_1 C -0.4893166148 0.6461487606 -0.0266725587 C3 -0.1393062000 2 H6_1 H -0.5881040720 0.7189270805 0.0911710459 H 0.1201610000 0 N1_1 N -0.5666626136 0.6630852589 -0.2389238630 N 0.6580224000 2 C2_1 C -0.4787406594 0.6273868535 -0.1147657122 C3 0.4659746000 2 H7_1 H -0.4273760059 0.6112380752 0.0045669111 H 0.1201610000 0 O0_1 O -0.6406231282 0.7083012548 -0.2676588729 O1 -0.3770620000 2 O1_1 O -0.4912926443 0.6057687014 -0.2868034655 O1 -0.3770620000 2 N0_1 N -0.3915255573 0.5666481666 -0.1650640632 N -0.5066723000 2 C8_1 C -0.2960269256 0.5140775416 -0.1487233586 C3 0.4517458000 2 H0_1 H -0.4044219293 0.5607796464 -0.2260175641 H 0.3325750000 0 S0_1 S -0.2393471990 0.5145460962 -0.0585704649 S2 -0.0456008000 3 C9_1 C -0.2246160320 0.4515691400 -0.2075363339 C3 -0.4854364000 2 C11_1 C -0.1237512098 0.4319519592 -0.0974851729 C3 0.0995224000 2 C0_1 C -0.2445277693 0.4370042070 -0.2886413832 C2 0.5043514000 1 C10_1 C -0.1279852196 0.4057487658 -0.1770626256 C3 -0.1193350000 2 C1_1 C -0.0400863126 0.3985133054 -0.0443109167 C4 -0.1639421000 3 N2_1 N -0.2592901118 0.4255937479 -0.3567519449 N -0.4826460000 1 H8_1 H -0.0661716997 0.3540451959 -0.2130660109 H 0.1201610000 0 H1_1 H -0.1124955523 0.3951824880 0.0282322528 H 0.0677642000 0 H2_1 H -0.0013120420 0.3388770484 -0.0683702987 H 0.0677642000 0 H3_1 H 0.0611206041 0.4339878117 -0.0519643267 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_156 _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 29.9440467754 _cell_length_b 3.9246663782 _cell_length_c 20.0375563729 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7903771715 0.1362454841 0.5765642866 S2 -0.0456008000 3 C8_0 C 0.8427543439 0.0023383915 0.6010909339 C3 0.4517458000 2 C11_0 C 0.7978274485 -0.0086756033 0.4953933298 C3 0.0995224000 2 N0_0 N 0.8623752443 0.0450232318 0.6623073717 N -0.5066723000 2 C9_0 C 0.8647743851 -0.1585141291 0.5477764131 C3 -0.4854364000 2 C1_0 C 0.7623926618 0.0490741669 0.4445363882 C4 -0.1639421000 3 C10_0 C 0.8386479743 -0.1612354376 0.4881091839 C3 -0.1193350000 2 C2_0 C 0.8475550045 0.1912308002 0.7202378719 C3 0.4659746000 2 H0_0 H 0.8950636100 -0.0401117081 0.6671731744 H 0.3325750000 0 C0_0 C 0.9075216358 -0.3030734659 0.5551337199 C2 0.5043514000 1 H1_0 H 0.7589412175 0.3214060853 0.4330707956 H 0.0677642000 0 H2_0 H 0.7297359311 -0.0397711214 0.4622522325 H 0.0677642000 0 H3_0 H 0.7711318229 -0.0815106914 0.3979844886 H 0.0677642000 0 H8_0 H 0.8498788041 -0.2767784998 0.4416765868 H 0.1201610000 0 C3_0 C 0.8765092436 0.2063259824 0.7772786088 C3 -0.3694294000 2 C7_0 C 0.8043056690 0.3307698454 0.7279194086 C3 -0.1393062000 2 N2_0 N 0.9427972597 -0.4250131199 0.5636994664 N -0.4826460000 1 N1_0 N 0.9204935223 0.0621585437 0.7775054389 N 0.6580224000 2 C4_0 C 0.8620483141 0.3577408393 0.8370903899 C3 -0.0094750000 2 C6_0 C 0.7908083341 0.4799566146 0.7871719197 C3 -0.1201610000 2 H7_0 H 0.7804486403 0.3204741371 0.6870489314 H 0.1201610000 0 O0_0 O 0.9357991229 -0.0739739183 0.7249414195 O1 -0.3770620000 2 O1_0 O 0.9429190984 0.0702420121 0.8300534773 O1 -0.3770620000 2 C5_0 C 0.8197653032 0.4948398384 0.8423390179 C3 -0.1201610000 2 H4_0 H 0.8853767337 0.3637851635 0.8786653087 H 0.1201610000 0 H6_0 H 0.7572470500 0.5866097984 0.7902162522 H 0.1201610000 0 H5_0 H 0.8090907034 0.6113189547 0.8889535559 H 0.1201610000 0 O1_1 O 0.6863073463 0.3962188268 0.6314290182 O1 -0.3770620000 2 N1_1 N 0.6715043909 0.5307161232 0.5783457944 N 0.6580224000 2 O0_1 O 0.6941231157 0.5307197292 0.5259631594 O1 -0.3770620000 2 C3_1 C 0.6278215228 0.6795276538 0.5778860217 C3 -0.3694294000 2 C2_1 C 0.5982942341 0.6639987425 0.6342963289 C3 0.4659746000 2 C4_1 C 0.6141158992 0.8344840281 0.5180231271 C3 -0.0094750000 2 N0_1 N 0.6125069577 0.5154233747 0.6922788836 N -0.5066723000 2 C7_1 C 0.5552139343 0.8053057575 0.6258645858 C3 -0.1393062000 2 C5_1 C 0.5720026155 0.9737799998 0.5120520848 C3 -0.1201610000 2 H4_1 H 0.6378732498 0.8418906112 0.4770105126 H 0.1201610000 0 C8_1 C 0.5925362051 0.4680392518 0.7530932353 C3 0.4517458000 2 H0_1 H 0.6453153074 0.4318327283 0.6879207877 H 0.3325750000 0 C6_1 C 0.5424358432 0.9568535488 0.5664997971 C3 -0.1201610000 2 H7_1 H 0.5310643425 0.7953024056 0.6663575479 H 0.1201610000 0 H5_1 H 0.5619678525 1.0941913910 0.4654823592 H 0.1201610000 0 S0_1 S 0.5398698154 0.5955897085 0.7776712225 S2 -0.0456008000 3 C9_1 C 0.6146745411 0.3059599735 0.8061765469 C3 -0.4854364000 2 H6_1 H 0.5089823947 1.0651237393 0.5627559861 H 0.1201610000 0 C11_1 C 0.5473708757 0.4461269965 0.8585670591 C3 0.0995224000 2 C0_1 C 0.6570823772 0.1558174242 0.7984351304 C2 0.5043514000 1 C10_1 C 0.5885390831 0.2992170770 0.8657542316 C3 -0.1193350000 2 C1_1 C 0.5116057281 0.4877181930 0.9094990296 C4 -0.1639421000 3 N2_1 N 0.6917387551 0.0239727450 0.7899057017 N -0.4826460000 1 H8_1 H 0.5999557535 0.1851000466 0.9121867991 H 0.1201610000 0 H1_1 H 0.5055795284 0.7581451293 0.9202899375 H 0.0677642000 0 H2_1 H 0.4799229304 0.3771405376 0.8924246635 H 0.0677642000 0 H3_1 H 0.5217797376 0.3650348182 0.9562386572 H 0.0677642000 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 7.2675085801 _cell_length_b 3.9507935434 _cell_length_c 82.0252064066 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9207448248 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1297791648 0.3430500814 0.8304972806 S2 -0.0456008000 3 C8_0 C -0.9065288679 0.1931642550 0.8256098717 C3 0.4517458000 2 C11_0 C -1.1400798584 0.2107802472 0.8508053836 C3 0.0995224000 2 N0_0 N -0.7965061073 0.2183484785 0.8108504922 N -0.5066723000 2 C9_0 C -0.8446451519 0.0373754152 0.8393344159 C3 -0.4854364000 2 C1_0 C -1.3076765886 0.2759594608 0.8627768689 C4 -0.1639421000 3 C10_0 C -0.9791930413 0.0525906278 0.8535356740 C3 -0.1193350000 2 C2_0 C -0.8254002843 0.3577509427 0.7960909359 C3 0.4659746000 2 H0_0 H -0.6632205721 0.1207126361 0.8103597103 H 0.3325750000 0 C0_0 C -0.6712545514 -0.1241563875 0.8385834767 C2 0.5043514000 1 H1_0 H -1.3284755353 0.5479187428 0.8650971315 H 0.0677642000 0 H2_0 H -1.2927392878 0.1502054038 0.8744795673 H 0.0677642000 0 H3_0 H -1.4334928475 0.1802700734 0.8582250906 H 0.0677642000 0 H8_0 H -0.9571837531 -0.0549201641 0.8653459233 H 0.1201610000 0 C3_0 C -0.6798342308 0.3504688899 0.7825594635 C3 -0.3694294000 2 C7_0 C -0.9939344751 0.5120045599 0.7932162216 C3 -0.1393062000 2 N2_0 N -0.5278103302 -0.2630572979 0.8376148109 N -0.4826460000 1 N1_0 N -0.5040762031 0.1914204678 0.7835479159 N 0.6580224000 2 C4_0 C -0.7061484034 0.4937267352 0.7673387270 C3 -0.0094750000 2 C6_0 C -1.0166274163 0.6533064897 0.7781390182 C3 -0.1201610000 2 H7_0 H -1.1100412318 0.5215563924 0.8029262424 H 0.1201610000 0 O0_0 O -0.3867640257 0.1825414957 0.7710938932 O1 -0.3770620000 2 O1_0 O -0.4708929305 0.0584480561 0.7969592644 O1 -0.3770620000 2 C5_0 C -0.8722177662 0.6454609511 0.7650660203 C3 -0.1201610000 2 H4_0 H -0.5925675803 0.4824387380 0.7574118373 H 0.1201610000 0 H6_0 H -1.1483285937 0.7737834857 0.7765830999 H 0.1201610000 0 H5_0 H -0.8893684807 0.7579178191 0.7532343885 H 0.1201610000 0 H8_1 H -1.0379733883 0.4438145890 0.8843031547 H 0.1201610000 0 C10_1 C -1.0142212496 0.5532854251 0.8960273348 C3 -0.1193350000 2 C9_1 C -1.1475868429 0.5419067846 0.9103326169 C3 -0.4854364000 2 C11_1 C -0.8522893301 0.7101348245 0.8985537931 C3 0.0995224000 2 C0_1 C -1.3214248839 0.3816297664 0.9111976001 C2 0.5043514000 1 C8_1 C -1.0836460925 0.6994733340 0.9239205278 C3 0.4517458000 2 S0_1 S -0.8601291916 0.8460606235 0.9187710789 S2 -0.0456008000 3 C1_1 C -0.6849893721 0.7714987060 0.8864906602 C4 -0.1639421000 3 N2_1 N -1.4648827690 0.2428401466 0.9121300632 N -0.4826460000 1 N0_1 N -1.1913455065 0.7295470882 0.9387794510 N -0.5066723000 2 H1_1 H -0.5593027114 0.6747938562 0.8910329497 H 0.0677642000 0 H2_1 H -0.7009085073 0.6443658032 0.8748442862 H 0.0677642000 0 H3_1 H -0.6631442252 1.0428706709 0.8840564181 H 0.0677642000 0 C2_1 C -1.1584961224 0.8733930867 0.9533468484 C3 0.4659746000 2 H0_1 H -1.3250420420 0.6332221338 0.9395595230 H 0.3325750000 0 C3_1 C -1.3009507338 0.8722708016 0.9671299847 C3 -0.3694294000 2 C7_1 C -0.9880951804 1.0265424855 0.9557620959 C3 -0.1393062000 2 N1_1 N -1.4777167423 0.7125434972 0.9667040527 N 0.6580224000 2 C4_1 C -1.2700500367 1.0223020550 0.9820760627 C3 -0.0094750000 2 C6_1 C -0.9608177618 1.1741292607 0.9705902984 C3 -0.1201610000 2 H7_1 H -0.8738121289 1.0302997955 0.9458791832 H 0.1201610000 0 O0_1 O -1.5148532773 0.5760146109 0.9534888136 O1 -0.3770620000 2 O1_1 O -1.5914273563 0.7062635406 0.9793983823 O1 -0.3770620000 2 C5_1 C -1.1027649221 1.1742224455 0.9838581744 C3 -0.1201610000 2 H4_1 H -1.3807182505 1.0163622135 0.9922374684 H 0.1201610000 0 H6_1 H -0.8277243386 1.2928119204 0.9717905522 H 0.1201610000 0 H5_1 H -1.0827823495 1.2899255003 0.9955407954 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_158 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3605204871 _cell_length_b 11.0397459181 _cell_length_c 13.4971482504 _cell_angle_alpha 91.9850836280 _cell_angle_beta 85.8911751791 _cell_angle_gamma 107.3578567065 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8024573972 0.2882495011 0.1648947752 S2 -0.0456008000 3 C8_0 C 0.7465633915 0.3738272194 0.0756903793 C3 0.4517458000 2 C11_0 C 0.6559097741 0.1469807935 0.1314702298 C3 0.0995224000 2 N0_0 N 0.8121099579 0.5007385704 0.0575540462 N -0.5066723000 2 C9_0 C 0.6179723140 0.2937596699 0.0215630431 C3 -0.4854364000 2 C1_0 C 0.6467431801 0.0266278788 0.1817237183 C4 -0.1639421000 3 C10_0 C 0.5669169937 0.1659725108 0.0552557937 C3 -0.1193350000 2 C2_0 C 0.9246317692 0.5964543336 0.1059409145 C3 0.4659746000 2 H0_0 H 0.7625376743 0.5354965744 0.0004608889 H 0.3325750000 0 C0_0 C 0.5520972890 0.3370005622 -0.0587253821 C2 0.5043514000 1 H1_0 H 0.7466401905 -0.0130917956 0.1509562120 H 0.0677642000 0 H2_0 H 0.5258765458 -0.0445715109 0.1700206957 H 0.0677642000 0 H3_0 H 0.6578098299 0.0402026197 0.2622518723 H 0.0677642000 0 H8_0 H 0.4651880164 0.0920719282 0.0238621628 H 0.1201610000 0 C3_0 C 0.9502108387 0.7257998487 0.0792630497 C3 -0.3694294000 2 C7_0 C 1.0178292793 0.5759813428 0.1835791429 C3 -0.1393062000 2 N2_0 N 0.5009815808 0.3740827356 -0.1264585434 N -0.4826460000 1 N1_0 N 0.8549779952 0.7598796230 0.0069497002 N 0.6580224000 2 C4_0 C 1.0666649706 0.8261582416 0.1262419891 C3 -0.0094750000 2 C6_0 C 1.1315770552 0.6760976681 0.2292155307 C3 -0.1201610000 2 H7_0 H 1.0028574973 0.4804232131 0.2086192356 H 0.1201610000 0 O0_0 O 0.8494435765 0.8717487962 0.0053291998 O1 -0.3770620000 2 O1_0 O 0.7773182970 0.6761694755 -0.0533761450 O1 -0.3770620000 2 C5_0 C 1.1582608493 0.8018013530 0.2001796608 C3 -0.1201610000 2 H4_0 H 1.0819015750 0.9220409221 0.1016413462 H 0.1201610000 0 H6_0 H 1.2013391209 0.6563192411 0.2884897970 H 0.1201610000 0 H5_0 H 1.2490286348 0.8783713428 0.2372840304 H 0.1201610000 0 H2_1 H 1.0886610963 0.1912457466 0.2519960372 H 0.0677642000 0 C1_1 C 1.1853204847 0.1418103465 0.2442145212 C4 -0.1639421000 3 C11_1 C 1.3256216073 0.2003415331 0.3091421485 C3 0.0995224000 2 H1_1 H 1.1266193238 0.0428124782 0.2658590501 H 0.0677642000 0 H3_1 H 1.2280600786 0.1438592284 0.1653101212 H 0.0677642000 0 S0_1 S 1.4323720140 0.3617216238 0.3026415662 S2 -0.0456008000 3 C10_1 C 1.3861919657 0.1438536841 0.3803514651 C3 -0.1193350000 2 C8_1 C 1.5580658797 0.3552064919 0.3975289076 C3 0.4517458000 2 C9_1 C 1.5183678324 0.2301545652 0.4313952869 C3 -0.4854364000 2 H8_1 H 1.3386375574 0.0431156688 0.3971453330 H 0.1201610000 0 N0_1 N 1.6772139726 0.4540945129 0.4384701599 N -0.5066723000 2 C0_1 C 1.5951928866 0.1954687844 0.5108649099 C2 0.5043514000 1 C2_1 C 1.7338408682 0.5809501766 0.4180627912 C3 0.4659746000 2 H0_1 H 1.7363698408 0.4329756952 0.4976391153 H 0.3325750000 0 N2_1 N 1.6566151556 0.1665249621 0.5780643492 N -0.4826460000 1 C3_1 C 1.8573396767 0.6655832443 0.4770871427 C3 -0.3694294000 2 C7_1 C 1.6760776538 0.6354941412 0.3400444765 C3 -0.1393062000 2 N1_1 N 1.9261427024 0.6234433357 0.5587949562 N 0.6580224000 2 C4_1 C 1.9146134465 0.7963344879 0.4576781582 C3 -0.0094750000 2 C6_1 C 1.7328178079 0.7645987393 0.3232215676 C3 -0.1201610000 2 H7_1 H 1.5864397676 0.5772848373 0.2902162850 H 0.1201610000 0 O0_1 O 1.8753940155 0.5069854410 0.5817182907 O1 -0.3770620000 2 O1_1 O 2.0340051854 0.7014104057 0.6067839888 O1 -0.3770620000 2 C5_1 C 1.8519865753 0.8464676654 0.3823000063 C3 -0.1201610000 2 H4_1 H 2.0095349302 0.8554175569 0.5040376836 H 0.1201610000 0 H6_1 H 1.6827879699 0.8010000234 0.2622578113 H 0.1201610000 0 H5_1 H 1.8952828191 0.9480955408 0.3686634900 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_159 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9152906867 _cell_length_b 7.8310983317 _cell_length_c 38.9723020266 _cell_angle_alpha 90.0379601373 _cell_angle_beta 90.0690762987 _cell_angle_gamma 98.9867122253 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3399095440 0.3190809166 0.9114375796 S2 -0.0456008000 3 C8_0 C 0.4817491783 0.5335408973 0.9015929332 C3 0.4517458000 2 C11_0 C 0.5220886011 0.3395584736 0.9522796271 C3 0.0995224000 2 N0_0 N 0.4246156471 0.6187189086 0.8719426546 N -0.5066723000 2 C9_0 C 0.6713367926 0.6167202096 0.9291307006 C3 -0.4854364000 2 C1_0 C 0.4946757056 0.1893008451 0.9761207393 C4 -0.1639421000 3 C10_0 C 0.6884590726 0.5043314773 0.9576616878 C3 -0.1193350000 2 C2_0 C 0.2430899666 0.5664596382 0.8427043477 C3 0.4659746000 2 H0_0 H 0.5307242792 0.7486543096 0.8705989059 H 0.3325750000 0 C0_0 C 0.8337567161 0.7899802923 0.9278450740 C2 0.5043514000 1 H1_0 H 0.6074319408 0.0826063962 0.9647049394 H 0.0677642000 0 H2_0 H 0.2249123408 0.1381415579 0.9824856215 H 0.0677642000 0 H3_0 H 0.6326703088 0.2294149115 1.0000451275 H 0.0677642000 0 H8_0 H 0.8219565228 0.5461066847 0.9814024026 H 0.1201610000 0 C3_0 C 0.2236061562 0.6875653038 0.8154035333 C3 -0.3694294000 2 C7_0 C 0.0686528243 0.3963555056 0.8375073388 C3 -0.1393062000 2 N2_0 N 0.9733448836 0.9334828895 0.9263687097 N -0.4826460000 1 N1_0 N 0.3926667983 0.8637554153 0.8168762287 N 0.6580224000 2 C4_0 C 0.0389735448 0.6365239815 0.7852007377 C3 -0.0094750000 2 C6_0 C -0.1156189936 0.3494204221 0.8077108481 C3 -0.1201610000 2 H7_0 H 0.0754953976 0.2982970474 0.8571208012 H 0.1201610000 0 O0_0 O 0.5689843940 0.9172936720 0.8431535012 O1 -0.3770620000 2 O1_0 O 0.3652245116 0.9613690658 0.7920464777 O1 -0.3770620000 2 C5_0 C -0.1319984644 0.4696816594 0.7812577688 C3 -0.1201610000 2 H4_0 H 0.0363059159 0.7327084200 0.7651500360 H 0.1201610000 0 H6_0 H -0.2497831506 0.2170897319 0.8051526433 H 0.1201610000 0 H5_0 H -0.2802937854 0.4340926788 0.7579749162 H 0.1201610000 0 H4_1 H 0.0389559142 0.2349039922 0.7347452866 H 0.1201610000 0 C4_1 C 0.0422110646 0.1384169939 0.7147378648 C3 -0.0094750000 2 C3_1 C 0.2261320360 0.1892960202 0.6845442064 C3 -0.3694294000 2 C5_1 C -0.1274435279 -0.0285949883 0.7187235093 C3 -0.1201610000 2 N1_1 N 0.3935119706 0.3657540072 0.6830141074 N 0.6580224000 2 C2_1 C 0.2463482382 0.0678180942 0.6572987774 C3 0.4659746000 2 C6_1 C -0.1105708431 -0.1491700384 0.6923106146 C3 -0.1201610000 2 H5_1 H -0.2750522370 -0.0641105044 0.7420054442 H 0.1201610000 0 O0_1 O 0.5699568880 0.4190142918 0.6567853393 O1 -0.3770620000 2 O1_1 O 0.3644793186 0.4638836529 0.7077432769 O1 -0.3770620000 2 N0_1 N 0.4273494755 0.1198682871 0.6280757778 N -0.5066723000 2 C7_1 C 0.0730929129 -0.1024167751 0.6625277485 C3 -0.1393062000 2 H6_1 H -0.2439471821 -0.2816062489 0.6948818064 H 0.1201610000 0 C8_1 C 0.4840456323 0.0344510028 0.5984321924 C3 0.4517458000 2 H0_1 H 0.5329000558 0.2498958159 0.6294038555 H 0.3325750000 0 H7_1 H 0.0805470428 -0.2007538733 0.6429590163 H 0.1201610000 0 S0_1 S 0.3420315768 -0.1800858323 0.5885761950 S2 -0.0456008000 3 C9_1 C 0.6729965404 0.1174299542 0.5709032379 C3 -0.4854364000 2 C11_1 C 0.5232672234 -0.1599133595 0.5477412531 C3 0.0995224000 2 C0_1 C 0.8353553573 0.2907158415 0.5721930883 C2 0.5043514000 1 C10_1 C 0.6894830011 0.0048246265 0.5423687759 C3 -0.1193350000 2 C1_1 C 0.4953795976 -0.3103691087 0.5238988319 C4 -0.1639421000 3 N2_1 N 0.9749063817 0.4342463443 0.5736665564 N -0.4826460000 1 H8_1 H 0.8224675092 0.0464135054 0.5186348765 H 0.1201610000 0 H1_1 H 0.2254838952 -0.3616023542 0.5175214511 H 0.0677642000 0 H2_1 H 0.6328312789 -0.2704416941 0.4999804474 H 0.0677642000 0 H3_1 H 0.6084321723 -0.4169557828 0.5353200881 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_160 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9228309242 _cell_length_b 8.1421658184 _cell_length_c 20.7543055558 _cell_angle_alpha 83.8550747022 _cell_angle_beta 95.9156640068 _cell_angle_gamma 64.7299720482 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3581419933 0.9868679295 0.5918133654 S2 -0.0456008000 3 C8_0 C 0.3460213262 1.2017179614 0.5674098152 C3 0.4517458000 2 C11_0 C 0.4840016120 0.9598730282 0.6691378033 C3 0.0995224000 2 N0_0 N 0.2565555302 1.3169337394 0.5086394127 N -0.5066723000 2 C9_0 C 0.4399935737 1.2490051149 0.6179578349 C3 -0.4854364000 2 C1_0 C 0.5383726787 0.7915690822 0.7187901354 C4 -0.1639421000 3 C10_0 C 0.5173172542 1.1096927682 0.6751221146 C3 -0.1193350000 2 C2_0 C 0.1682620330 1.2941995635 0.4523744956 C3 0.4659746000 2 H0_0 H 0.2532888266 1.4463533211 0.5039988383 H 0.3325750000 0 C0_0 C 0.4544173842 1.4161883587 0.6117418761 C2 0.5043514000 1 H1_0 H 0.6545005180 0.7748647229 0.7566271491 H 0.0677642000 0 H2_0 H 0.5839506042 0.6674028658 0.6959453239 H 0.0677642000 0 H3_0 H 0.4184306491 0.7997435363 0.7431198812 H 0.0677642000 0 H8_0 H 0.5963454312 1.1213074113 0.7190363199 H 0.1201610000 0 C3_0 C 0.0895914551 1.4397514385 0.3966385457 C3 -0.3694294000 2 C7_0 C 0.1511898587 1.1310873438 0.4449801088 C3 -0.1393062000 2 N2_0 N 0.4643492200 1.5563355845 0.6058914329 N -0.4826460000 1 N1_0 N 0.0964604616 1.6127281022 0.3970228761 N 0.6580224000 2 C4_0 C 0.0006365418 1.4183800100 0.3381102866 C3 -0.0094750000 2 C6_0 C 0.0629833527 1.1129413262 0.3869274864 C3 -0.1201610000 2 H7_0 H 0.2084979291 1.0152264128 0.4852279247 H 0.1201610000 0 O0_0 O 0.0426840094 1.7256462111 0.3447562886 O1 -0.3770620000 2 O1_0 O 0.1546966901 1.6494135963 0.4501834897 O1 -0.3770620000 2 C5_0 C -0.0136935780 1.2572066930 0.3329379872 C3 -0.1201610000 2 H4_0 H -0.0566241355 1.5330976337 0.2974761828 H 0.1201610000 0 H6_0 H 0.0545056943 0.9838866842 0.3836267546 H 0.1201610000 0 H5_0 H -0.0840761733 1.2430642901 0.2874327006 H 0.1201610000 0 H8_1 H 0.4314116578 1.0579835765 0.8083875085 H 0.1201610000 0 C10_1 C 0.5076179404 1.0707337743 0.8527609461 C3 -0.1193350000 2 C9_1 C 0.6061211289 0.9226655959 0.9065741700 C3 -0.4854364000 2 C11_1 C 0.5158756737 1.2307927321 0.8627226000 C3 0.0995224000 2 C0_1 C 0.6165745494 0.7450960129 0.9089078436 C2 0.5043514000 1 C8_1 C 0.6901244276 0.9741256373 0.9586233098 C3 0.4517458000 2 S0_1 S 0.6435266194 1.2028744080 0.9398304193 S2 -0.0456008000 3 C1_1 C 0.4357913070 1.4095773338 0.8166272973 C4 -0.1639421000 3 N2_1 N 0.6260608145 0.5968756340 0.9118425441 N -0.4826460000 1 N0_1 N 0.7940039205 0.8534706086 1.0150857417 N -0.5066723000 2 H1_1 H 0.5484779675 1.4409669276 0.8007581020 H 0.0677642000 0 H2_1 H 0.3466749803 1.5255035129 0.8392764004 H 0.0677642000 0 H3_1 H 0.3503244377 1.4020957854 0.7729731165 H 0.0677642000 0 C2_1 C 0.8725397825 0.8783244623 1.0729355413 C3 0.4659746000 2 H0_1 H 0.8125537454 0.7188161990 1.0172201998 H 0.3325750000 0 C3_1 C 0.9585858420 0.7291461539 1.1274606419 C3 -0.3694294000 2 C7_1 C 0.8725047359 1.0473520915 1.0830714035 C3 -0.1393062000 2 N1_1 N 0.9642938328 0.5518029578 1.1249356087 N 0.6580224000 2 C4_1 C 1.0360872877 0.7534536624 1.1876071445 C3 -0.0094750000 2 C6_1 C 0.9501585819 1.0682656870 1.1426939089 C3 -0.1201610000 2 H7_1 H 0.8112630162 1.1653322975 1.0435883004 H 0.1201610000 0 O0_1 O 1.0287694262 0.4328594517 1.1758053512 O1 -0.3770620000 2 O1_1 O 0.9024085324 0.5183860523 1.0716305906 O1 -0.3770620000 2 C5_1 C 1.0317014578 0.9212673925 1.1957153191 C3 -0.1201610000 2 H4_1 H 1.0982074294 0.6370470064 1.2276410842 H 0.1201610000 0 H6_1 H 0.9500640878 1.2003294418 1.1475975859 H 0.1201610000 0 H5_1 H 1.0907212409 0.9379603489 1.2429131192 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_161 _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 17.8262552752 _cell_length_b 4.2196262498 _cell_length_c 18.0241175872 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.3274433289 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8386937351 0.1775643263 0.9556557755 S2 -0.0456008000 3 C8_0 C -0.7651553206 0.3951571882 0.9703531296 C3 0.4517458000 2 C11_0 C -0.9030937191 0.1037284625 1.0638671025 C3 0.0995224000 2 N0_0 N -0.6953780329 0.5338659095 0.9006813205 N -0.5066723000 2 C9_0 C -0.7905861507 0.4098543250 1.0571231594 C3 -0.4854364000 2 C1_0 C -0.9847974129 -0.0802514211 1.0964069792 C4 -0.1639421000 3 C10_0 C -0.8688554400 0.2402218958 1.1094880505 C3 -0.1193350000 2 C2_0 C -0.6107555036 0.5320308134 0.8815250387 C3 0.4659746000 2 H0_0 H -0.7054953340 0.6480147262 0.8559449558 H 0.3325750000 0 C0_0 C -0.7467462006 0.5900858018 1.0896464257 C2 0.5043514000 1 H1_0 H -1.0060796477 -0.1613006320 1.1616217227 H 0.0677642000 0 H2_0 H -0.9764883353 -0.2900632463 1.0570124463 H 0.0677642000 0 H3_0 H -1.0369425454 0.0644183948 1.0981126104 H 0.0677642000 0 H8_0 H -0.8989226764 0.2220247615 1.1785718506 H 0.1201610000 0 C3_0 C -0.5456043801 0.7056001295 0.8103520452 C3 -0.3694294000 2 C7_0 C -0.5830761414 0.3529880043 0.9300242539 C3 -0.1393062000 2 N2_0 N -0.7103483800 0.7423686754 1.1161579385 N -0.4826460000 1 N1_0 N -0.5647322603 0.8972067532 0.7564999284 N 0.6580224000 2 C4_0 C -0.4589784281 0.6995912443 0.7914155391 C3 -0.0094750000 2 C6_0 C -0.4976826677 0.3523133347 0.9103655287 C3 -0.1201610000 2 H7_0 H -0.6300021846 0.2092749680 0.9828047902 H 0.1201610000 0 O0_0 O -0.5058783203 1.0536368358 0.6974018760 O1 -0.3770620000 2 O1_0 O -0.6415173670 0.9084174794 0.7701632656 O1 -0.3770620000 2 C5_0 C -0.4346792847 0.5277159429 0.8410563405 C3 -0.1201610000 2 H4_0 H -0.4128152410 0.8389603638 0.7371757970 H 0.1201610000 0 H6_0 H -0.4783438975 0.2092270483 0.9484501057 H 0.1201610000 0 H5_0 H -0.3682430563 0.5238717506 0.8279691399 H 0.1201610000 0 O0_1 O -0.8068917650 0.6391348276 0.8028294075 O1 -0.3770620000 2 N1_1 N -0.8092332639 0.7227630574 0.7378711744 N 0.6580224000 2 O1_1 O -0.8685968562 0.9026173127 0.7429621813 O1 -0.3770620000 2 C3_1 C -0.7432847208 0.6147185481 0.6554272107 C3 -0.3694294000 2 C2_1 C -0.7419113943 0.7001537548 0.5776969635 C3 0.4659746000 2 C4_1 C -0.6782862255 0.4236598997 0.6542336114 C3 -0.0094750000 2 N0_1 N -0.8066931528 0.8849264050 0.5807319462 N -0.5066723000 2 C7_1 C -0.6721014131 0.5840838119 0.5010852180 C3 -0.1393062000 2 C5_1 C -0.6109575304 0.3144414925 0.5780023875 C3 -0.1201610000 2 H4_1 H -0.6822112164 0.3607494327 0.7144801605 H 0.1201610000 0 C8_1 C -0.8225640315 1.0001288782 0.5188662821 C3 0.4517458000 2 H0_1 H -0.8513528329 0.9423024047 0.6435909529 H 0.3325750000 0 C6_1 C -0.6085387129 0.3956917840 0.5013863261 C3 -0.1201610000 2 H7_1 H -0.6670120569 0.6418199863 0.4399900653 H 0.1201610000 0 H5_1 H -0.5612625863 0.1663848660 0.5785868443 H 0.1201610000 0 S0_1 S -0.7579533581 0.9666914856 0.4092870432 S2 -0.0456008000 3 C9_1 C -0.8971608878 1.1746390157 0.5380069535 C3 -0.4854364000 2 H6_1 H -0.5563907214 0.3114638275 0.4403674646 H 0.1201610000 0 C11_1 C -0.8293148570 1.1798873391 0.3885716606 C3 0.0995224000 2 C0_1 C -0.9611690616 1.2475978744 0.6222813272 C2 0.5043514000 1 C10_1 C -0.8995865877 1.2732334836 0.4633140450 C3 -0.1193350000 2 C1_1 C -0.8086391850 1.2486003049 0.2993349782 C4 -0.1639421000 3 N2_1 N -1.0138483697 1.3081249058 0.6925733390 N -0.4826460000 1 H8_1 H -0.9519818397 1.4135272461 0.4658114650 H 0.1201610000 0 H1_1 H -0.8625384830 1.3787917107 0.3005827242 H 0.0677642000 0 H2_1 H -0.7978804116 1.0327476927 0.2612198351 H 0.0677642000 0 H3_1 H -0.7505132022 1.3966566410 0.2652938544 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_162 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9227089627 _cell_length_b 7.7498599973 _cell_length_c 39.0188153567 _cell_angle_alpha 89.9182511103 _cell_angle_beta 90.4811421277 _cell_angle_gamma 82.0387827041 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1464180001 0.3236701972 0.9110016075 S2 -0.0456008000 3 C8_0 C 0.0010547741 0.5390167014 0.9012883009 C3 0.4517458000 2 C11_0 C -0.0285165068 0.3413446516 0.9519081997 C3 0.0995224000 2 N0_0 N 0.0579028291 0.6278352330 0.8719507460 N -0.5066723000 2 C9_0 C -0.1850938680 0.6200915611 0.9288514806 C3 -0.4854364000 2 C1_0 C 0.0046059899 0.1894991894 0.9757738774 C4 -0.1639421000 3 C10_0 C -0.1957268573 0.5057167898 0.9573745039 C3 -0.1193350000 2 C2_0 C 0.2359889136 0.5784028729 0.8427194931 C3 0.4659746000 2 H0_0 H -0.0352347417 0.7599799714 0.8714225699 H 0.3325750000 0 C0_0 C -0.3490364850 0.7932901264 0.9275533054 C2 0.5043514000 1 H1_0 H -0.1287238961 0.2283052503 0.9997603744 H 0.0677642000 0 H2_0 H 0.2745756603 0.1408439473 0.9819237995 H 0.0677642000 0 H3_0 H -0.1086286333 0.0804528119 0.9645354241 H 0.0677642000 0 H8_0 H -0.3256465357 0.5457002267 0.9811474300 H 0.1201610000 0 C3_0 C 0.2790022431 0.7058989922 0.8169827048 C3 -0.3694294000 2 C7_0 C 0.3848431076 0.4051344897 0.8360942651 C3 -0.1393062000 2 N2_0 N -0.4900428799 0.9366498516 0.9259365636 N -0.4826460000 1 N1_0 N 0.1392918557 0.8864157906 0.8201442956 N 0.6580224000 2 C4_0 C 0.4599229399 0.6577446679 0.7867464676 C3 -0.0094750000 2 C6_0 C 0.5624801690 0.3606626079 0.8061721813 C3 -0.1201610000 2 H7_0 H 0.3571700490 0.3021465602 0.8543860594 H 0.1201610000 0 O0_0 O 0.2003601669 0.9910879471 0.7974417007 O1 -0.3770620000 2 O1_0 O -0.0460132551 0.9361693365 0.8457076159 O1 -0.3770620000 2 C5_0 C 0.5997801323 0.4868018144 0.7810845513 C3 -0.1201610000 2 H4_0 H 0.4856072514 0.7595169346 0.7680919953 H 0.1201610000 0 H6_0 H 0.6744111130 0.2254818168 0.8024471646 H 0.1201610000 0 H5_0 H 0.7388273182 0.4508611791 0.7575430488 H 0.1201610000 0 H3_1 H -0.1807884903 0.0513799885 0.7489970285 H 0.0677642000 0 C1_1 C -0.3277555785 0.0895836338 0.7254868464 C4 -0.1639421000 3 C11_1 C -0.2995468679 -0.0620347883 0.7017438505 C3 0.0995224000 2 H1_1 H -0.2247301776 0.1999844236 0.7136524300 H 0.0677642000 0 H2_1 H -0.5957539221 0.1347197927 0.7324547031 H 0.0677642000 0 S0_1 S -0.4862741927 -0.0438945798 0.6610619167 S2 -0.0456008000 3 C10_1 C -0.1285563994 -0.2261916688 0.7070494261 C3 -0.1193350000 2 C8_1 C -0.3416178608 -0.2586785042 0.6511971733 C3 0.4517458000 2 C9_1 C -0.1474789889 -0.3401626601 0.6786024795 C3 -0.4854364000 2 H8_1 H 0.0161634630 -0.2652860057 0.7303461727 H 0.1201610000 0 N0_1 N -0.4020837085 -0.3456423615 0.6216924505 N -0.5066723000 2 C0_1 C 0.0176041061 -0.5130298614 0.6771389869 C2 0.5043514000 1 C2_1 C -0.5837976645 -0.2940929520 0.5924265775 C3 0.4659746000 2 H0_1 H -0.2999485633 -0.4764326371 0.6205576551 H 0.3325750000 0 N2_1 N 0.1585256417 -0.6562687164 0.6753767263 N -0.4826460000 1 C3_1 C -0.6133065402 -0.4175383785 0.5655555171 C3 -0.3694294000 2 C7_1 C -0.7496849461 -0.1224830428 0.5868039261 C3 -0.1393062000 2 N1_1 N -0.4594416347 -0.5965947836 0.5676346572 N 0.6580224000 2 C4_1 C -0.7939867365 -0.3663616745 0.5351619415 C3 -0.0094750000 2 C6_1 C -0.9313128129 -0.0757475228 0.5568417079 C3 -0.1201610000 2 H7_1 H -0.7365120832 -0.0226749648 0.6061277311 H 0.1201610000 0 O0_1 O -0.5078891996 -0.6978269569 0.5438042411 O1 -0.3770620000 2 O1_1 O -0.2749942817 -0.6485005040 0.5934746214 O1 -0.3770620000 2 C5_1 C -0.9530931945 -0.1975240256 0.5305631718 C3 -0.1201610000 2 H4_1 H -0.8006784342 -0.4645688555 0.5154370139 H 0.1201610000 0 H6_1 H -1.0593505284 0.0576989748 0.5540642422 H 0.1201610000 0 H5_1 H -1.0950651293 -0.1610776782 0.5069648935 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_163 _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 16.1743030153 _cell_length_b 18.9822130683 _cell_length_c 3.9001851526 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1623354099 0.1531466649 0.2070707759 S2 -0.0456008000 3 C8_0 C 0.0584963474 0.1729541465 0.1687095257 C3 0.4517458000 2 C11_0 C 0.1501475624 0.0701158287 0.0252131625 C3 0.0995224000 2 N0_0 N 0.0187583809 0.2334728553 0.2674626607 N -0.5066723000 2 C9_0 C 0.0162891595 0.1166653752 0.0135869524 C3 -0.4854364000 2 C1_0 C 0.2218329196 0.0215855720 -0.0137335539 C4 -0.1639421000 3 C10_0 C 0.0695206469 0.0588797405 -0.0649864255 C3 -0.1193350000 2 C2_0 C 0.0458682068 0.2933748968 0.4270058645 C3 0.4659746000 2 H0_0 H -0.0442942533 0.2361439267 0.2178123935 H 0.3325750000 0 C0_0 C -0.0691590884 0.1190423546 -0.0551000623 C2 0.5043514000 1 H1_0 H 0.2030027772 -0.0244868391 -0.1645940413 H 0.0677642000 0 H2_0 H 0.2432595046 0.0027087867 0.2368631458 H 0.0677642000 0 H3_0 H 0.2743200723 0.0475419642 -0.1396067266 H 0.0677642000 0 H8_0 H 0.0482587949 0.0106961116 -0.1868811646 H 0.1201610000 0 C3_0 C -0.0110907579 0.3495175359 0.4981756343 C3 -0.3694294000 2 C7_0 C 0.1288832881 0.3039717692 0.5283975100 C3 -0.1393062000 2 N2_0 N -0.1403082075 0.1224588672 -0.1087219658 N -0.4826460000 1 N1_0 N -0.0964098679 0.3469020292 0.3991048281 N 0.6580224000 2 C4_0 C 0.0156983427 0.4113473513 0.6630599123 C3 -0.0094750000 2 C6_0 C 0.1540498819 0.3653539276 0.6887793082 C3 -0.1201610000 2 H7_0 H 0.1749249851 0.2634542105 0.4797616239 H 0.1201610000 0 O0_0 O -0.1417571483 0.3987720376 0.4574929105 O1 -0.3770620000 2 O1_0 O -0.1242392471 0.2925260746 0.2502497438 O1 -0.3770620000 2 C5_0 C 0.0973587423 0.4197767846 0.7570482939 C3 -0.1201610000 2 H4_0 H -0.0301669520 0.4519275651 0.7140868298 H 0.1201610000 0 H6_0 H 0.2188903308 0.3707243665 0.7615802879 H 0.1201610000 0 H5_0 H 0.1173254153 0.4680961942 0.8827942183 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_164 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9162288860 _cell_length_b 38.9883863152 _cell_length_c 7.8223571912 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.1325893419 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1599496279 0.0886061644 0.1807434650 S2 -0.0456008000 3 C8_0 C -0.0176776844 0.0984504843 -0.0338083133 C3 0.4517458000 2 C11_0 C 0.0213608356 0.0477718811 0.1606301424 C3 0.0995224000 2 N0_0 N -0.0744411360 0.1280843481 -0.1192991716 N -0.5066723000 2 C9_0 C 0.1714986207 0.0709222697 -0.1167241835 C3 -0.4854364000 2 C1_0 C -0.0068927858 0.0239239916 0.3110823061 C4 -0.1639421000 3 C10_0 C 0.1878710234 0.0423953134 -0.0040741709 C3 -0.1193350000 2 C2_0 C -0.2552763538 0.1573204338 -0.0672789888 C3 0.4659746000 2 H0_0 H 0.0312710985 0.1294150648 -0.2493365203 H 0.3325750000 0 C0_0 C 0.3342357515 0.0722125734 -0.2899390378 C2 0.5043514000 1 H1_0 H -0.2767182467 0.0175890066 0.3619150054 H 0.0677642000 0 H2_0 H 0.1058835461 0.0353051050 0.4180503909 H 0.0677642000 0 H3_0 H 0.1305108844 0.0000009578 0.2711446488 H 0.0677642000 0 H8_0 H 0.3210276974 0.0186639752 -0.0456029740 H 0.1201610000 0 C3_0 C -0.2751127429 0.1845756687 -0.1887669753 C3 -0.3694294000 2 C7_0 C -0.4287602610 0.1625530888 0.1029339090 C3 -0.1393062000 2 N2_0 N 0.4741791587 0.0736872144 -0.4333873143 N -0.4826460000 1 N1_0 N -0.1070786021 0.1830642133 -0.3650941228 N 0.6580224000 2 C4_0 C -0.4591542245 0.2147698945 -0.1379594760 C3 -0.0094750000 2 C6_0 C -0.6124775473 0.1923403038 0.1496189099 C3 -0.1201610000 2 H7_0 H -0.4214716813 0.1429808183 0.2012906469 H 0.1201610000 0 O0_0 O 0.0692031642 0.1568215558 -0.4183315333 O1 -0.3770620000 2 O1_0 O -0.1352867418 0.2078247007 -0.4631471523 O1 -0.3770620000 2 C5_0 C -0.6292060995 0.2187498793 0.0289899082 C3 -0.1201610000 2 H4_0 H -0.4621307436 0.2347837221 -0.2344380343 H 0.1201610000 0 H6_0 H -0.7460319192 0.1949170167 0.2820245902 H 0.1201610000 0 H5_0 H -0.7770334935 0.2420256988 0.0644103084 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_165 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.6368425370 _cell_length_b 13.8912490512 _cell_length_c 20.8454437487 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.9303408151 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2177427690 0.0937187465 -0.9423104321 S2 -0.0456008000 3 C8_0 C -1.3707427914 0.1790691245 -0.9614648929 C3 0.4517458000 2 C11_0 C -1.1244263065 0.1419770204 -0.8629556268 C3 0.0995224000 2 N0_0 N -1.4962568803 0.1871525083 -1.0204097241 N -0.5066723000 2 C9_0 C -1.3481862990 0.2430900951 -0.9071592316 C3 -0.4854364000 2 C1_0 C -0.9739946564 0.0967982784 -0.8180709852 C4 -0.1639421000 3 C10_0 C -1.2075990495 0.2206799790 -0.8517207554 C3 -0.1193350000 2 C2_0 C -1.5406004258 0.1318845989 -1.0774588926 C3 0.4659746000 2 H0_0 H -1.5795576257 0.2418361162 -1.0229719322 H 0.3325750000 0 C0_0 C -1.4498979890 0.3227437697 -0.9079107982 C2 0.5043514000 1 H1_0 H -0.9270462764 0.1402853048 -0.7722706186 H 0.0677642000 0 H2_0 H -0.8800922489 0.0900761394 -0.8433977646 H 0.0677642000 0 H3_0 H -0.9960879685 0.0234876694 -0.8033682937 H 0.0677642000 0 H8_0 H -1.1697356972 0.2631725840 -0.8056712539 H 0.1201610000 0 C3_0 C -1.6829206625 0.1555749852 -1.1323993817 C3 -0.3694294000 2 C7_0 C -1.4518359032 0.0500430865 -1.0862882487 C3 -0.1393062000 2 N2_0 N -1.5318923294 0.3898572443 -0.9075302659 N -0.4826460000 1 N1_0 N -1.7833815109 0.2368090151 -1.1311384064 N 0.6580224000 2 C4_0 C -1.7294425189 0.0994633731 -1.1914011452 C3 -0.0094750000 2 C6_0 C -1.4998208192 -0.0038137670 -1.1448177079 C3 -0.1201610000 2 H7_0 H -1.3440889509 0.0262433743 -1.0468406475 H 0.1201610000 0 O0_0 O -1.7502601532 0.2889672715 -1.0786934213 O1 -0.3770620000 2 O1_0 O -1.9020957618 0.2554099998 -1.1816040376 O1 -0.3770620000 2 C5_0 C -1.6390500330 0.0203967085 -1.1981147354 C3 -0.1201610000 2 H4_0 H -1.8390165669 0.1209112889 -1.2309113978 H 0.1201610000 0 H6_0 H -1.4276925016 -0.0667941855 -1.1481171298 H 0.1201610000 0 H5_0 H -1.6751072366 -0.0230589398 -1.2437556849 H 0.1201610000 0 H0_1 H -1.0847056495 0.2180765140 -1.0693903810 H 0.3325750000 0 N0_1 N -1.1461883978 0.2807551946 -1.0653876309 N -0.5066723000 2 C2_1 C -1.2760105682 0.2957301405 -1.1218065434 C3 0.4659746000 2 C8_1 C -1.0886683951 0.3309226799 -1.0060833103 C3 0.4517458000 2 C3_1 C -1.3084643885 0.2293957554 -1.1772287933 C3 -0.3694294000 2 C7_1 C -1.3834521093 0.3749131424 -1.1295780689 C3 -0.1393062000 2 S0_1 S -1.1719664969 0.4329497610 -0.9826203807 S2 -0.0456008000 3 C9_1 C -0.9502811363 0.3022460568 -0.9537913071 C3 -0.4854364000 2 N1_1 N -1.2062087079 0.1481516603 -1.1776305160 N 0.6580224000 2 C4_1 C -1.4446596668 0.2411316236 -1.2345610612 C3 -0.0094750000 2 C6_1 C -1.5173550023 0.3849053377 -1.1864883090 C3 -0.1201610000 2 H7_1 H -1.3629027154 0.4305442301 -1.0911457196 H 0.1201610000 0 C11_1 C -1.0262958236 0.4371600700 -0.9037363344 C3 0.0995224000 2 C0_1 C -0.8611420089 0.2182497139 -0.9564637927 C2 0.5043514000 1 C10_1 C -0.9163606313 0.3639893141 -0.8964332719 C3 -0.1193350000 2 O0_1 O -1.0953418839 0.1253614153 -1.1241872313 O1 -0.3770620000 2 O1_1 O -1.2293178696 0.1014814022 -1.2309440536 O1 -0.3770620000 2 C5_1 C -1.5503396797 0.3171949471 -1.2390718328 C3 -0.1201610000 2 H4_1 H -1.4647269536 0.1877105993 -1.2744401084 H 0.1201610000 0 H6_1 H -1.5965530877 0.4471324772 -1.1899446699 H 0.1201610000 0 C1_1 C -1.0374068550 0.5123229242 -0.8543373917 C4 -0.1639421000 3 N2_1 N -0.7894616917 0.1470005282 -0.9577375155 N -0.4826460000 1 H8_1 H -0.8124996481 0.3536164106 -0.8516062473 H 0.1201610000 0 H5_1 H -1.6576450263 0.3242854367 -1.2829525303 H 0.1201610000 0 H1_1 H -0.9160613634 0.5284951952 -0.8197375605 H 0.0677642000 0 H2_1 H -1.0895491086 0.5797522204 -0.8789205039 H 0.0677642000 0 H3_1 H -1.1138589235 0.4878685268 -0.8238749242 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_166 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.2334835374 _cell_length_b 8.1604807913 _cell_length_c 21.8646392052 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.8968569428 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0679362157 0.6923086522 0.4602678127 S2 -0.0456008000 3 C8_0 C -0.1370469603 0.8352787325 0.4224376382 C3 0.4517458000 2 C11_0 C -0.0803910302 0.8006383893 0.5289462444 C3 0.0995224000 2 N0_0 N -0.1507910189 0.8366431090 0.3607419414 N -0.5066723000 2 C9_0 C -0.1677792081 0.9625288142 0.4624499356 C3 -0.4854364000 2 C1_0 C -0.0358228070 0.7347800997 0.5846613575 C4 -0.1639421000 3 C10_0 C -0.1343017694 0.9419114921 0.5227618742 C3 -0.1193350000 2 C2_0 C -0.1453493791 0.7082774660 0.3201117721 C3 0.4659746000 2 H0_0 H -0.1512777169 0.9485645674 0.3387742882 H 0.3325750000 0 C0_0 C -0.2251764668 1.0945611679 0.4421428513 C2 0.5043514000 1 H1_0 H -0.0476084157 0.8236259711 0.6221909239 H 0.0677642000 0 H2_0 H 0.0459788870 0.7124604764 0.5766998569 H 0.0677642000 0 H3_0 H -0.0710272572 0.6176779219 0.5992067557 H 0.0677642000 0 H8_0 H -0.1498030830 1.0305827146 0.5594378356 H 0.1201610000 0 C3_0 C -0.1275953071 0.7352603381 0.2556058030 C3 -0.3694294000 2 C7_0 C -0.1573402814 0.5444587161 0.3399526872 C3 -0.1393062000 2 N2_0 N -0.2723972380 1.2015109152 0.4225778669 N -0.4826460000 1 N1_0 N -0.1115922517 0.8963287121 0.2300950789 N 0.6580224000 2 C4_0 C -0.1203154750 0.6027453530 0.2144203166 C3 -0.0094750000 2 C6_0 C -0.1492143716 0.4156871109 0.2988280285 C3 -0.1201610000 2 H7_0 H -0.1762315437 0.5196855525 0.3883274931 H 0.1201610000 0 O0_0 O -0.1292738885 1.0203615604 0.2639410570 O1 -0.3770620000 2 O1_0 O -0.0797014040 0.9103295340 0.1753311209 O1 -0.3770620000 2 C5_0 C -0.1299100535 0.4437664356 0.2357167167 C3 -0.1201610000 2 H4_0 H -0.1080258268 0.6309594320 0.1658062887 H 0.1201610000 0 H6_0 H -0.1601578609 0.2911178134 0.3157949341 H 0.1201610000 0 H5_0 H -0.1240393413 0.3403900766 0.2042570049 H 0.1201610000 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 30.7648594942 _cell_length_b 3.9437496467 _cell_length_c 39.1864459161 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.2655882660 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6682567287 0.7987922152 -0.1750623091 S2 -0.0456008000 3 C8_0 C 0.7228421227 0.7698513821 -0.1648593154 C3 0.4517458000 2 C11_0 C 0.6752411963 0.6045097447 -0.2145172350 C3 0.0995224000 2 N0_0 N 0.7431662380 0.8797226683 -0.1356581970 N -0.5066723000 2 C9_0 C 0.7455481582 0.6102606264 -0.1914140100 C3 -0.4854364000 2 C1_0 C 0.6376567934 0.5420850531 -0.2377612025 C4 -0.1639421000 3 C10_0 C 0.7178643575 0.5189547362 -0.2192872197 C3 -0.1193350000 2 C2_0 C 0.7281877100 1.0426966840 -0.1071978642 C3 0.4659746000 2 H0_0 H 0.7763604990 0.8340845953 -0.1337919665 H 0.3325750000 0 C0_0 C 0.7905571419 0.5454131829 -0.1898556710 C2 0.5043514000 1 H1_0 H 0.6236553262 0.7793803531 -0.2474935902 H 0.0677642000 0 H2_0 H 0.6116928166 0.4028891351 -0.2246371884 H 0.0677642000 0 H3_0 H 0.6486505847 0.3929789314 -0.2597232599 H 0.0677642000 0 H8_0 H 0.7294576881 0.3887891686 -0.2419408845 H 0.1201610000 0 C3_0 C 0.7574127859 1.1140742217 -0.0794578470 C3 -0.3694294000 2 C7_0 C 0.6845150044 1.1467338928 -0.1030883238 C3 -0.1393062000 2 N2_0 N 0.8280022568 0.4928918738 -0.1881253017 N -0.4826460000 1 N1_0 N 0.8020875653 1.0102546530 -0.0794444088 N 0.6580224000 2 C4_0 C 0.7428236411 1.2832867740 -0.0500628855 C3 -0.0094750000 2 C6_0 C 0.6707735368 1.3119245719 -0.0738963557 C3 -0.1201610000 2 H7_0 H 0.6607292293 1.0984123560 -0.1231221314 H 0.1201610000 0 O0_0 O 0.8179063993 0.8712567524 -0.1057693880 O1 -0.3770620000 2 O1_0 O 0.8245100881 1.0565488866 -0.0532207870 O1 -0.3770620000 2 C5_0 C 0.6999991657 1.3823694578 -0.0471056263 C3 -0.1201610000 2 H4_0 H 0.7665594855 1.3330290896 -0.0300159344 H 0.1201610000 0 H6_0 H 0.6367081288 1.3861263644 -0.0718506071 H 0.1201610000 0 H5_0 H 0.6891182906 1.5151679188 -0.0243281764 H 0.1201610000 0 O1_1 O 0.5689745167 0.9602272544 -0.1970332597 O1 -0.3770620000 2 N1_1 N 0.5471852737 0.9482365066 -0.1702221321 N 0.6580224000 2 O0_1 O 0.5611138357 1.0799166589 -0.1427612146 O1 -0.3770620000 2 C3_1 C 0.5054631221 0.7870324192 -0.1708885538 C3 -0.3694294000 2 C2_1 C 0.4760876568 0.7968202351 -0.1425606646 C3 0.4659746000 2 C4_1 C 0.4935545818 0.6260674104 -0.2015461088 C3 -0.0094750000 2 N0_1 N 0.4886083467 0.9499179280 -0.1127801060 N -0.5066723000 2 C7_1 C 0.4348593114 0.6453710834 -0.1475166317 C3 -0.1393062000 2 C5_1 C 0.4533328705 0.4750500098 -0.2051605351 C3 -0.1201610000 2 H4_1 H 0.5173656718 0.6251343736 -0.2219550943 H 0.1201610000 0 C8_1 C 0.4674430633 1.0043327203 -0.0825747513 C3 0.4517458000 2 H0_1 H 0.5204144994 1.0366872668 -0.1142323961 H 0.3325750000 0 C6_1 C 0.4237883343 0.4881166187 -0.1779017595 C3 -0.1201610000 2 H7_1 H 0.4109272843 0.6490570956 -0.1271902292 H 0.1201610000 0 H5_1 H 0.4446950822 0.3452246736 -0.2287657706 H 0.1201610000 0 S0_1 S 0.4151933586 0.8858911207 -0.0720614949 S2 -0.0456008000 3 C9_1 C 0.4874561801 1.1689288527 -0.0548585114 C3 -0.4854364000 2 H6_1 H 0.3917913013 0.3715407296 -0.1803565684 H 0.1201610000 0 C11_1 C 0.4199493689 1.0438843033 -0.0307900593 C3 0.0995224000 2 C0_1 C 0.5293381605 1.3108344246 -0.0569400645 C2 0.5043514000 1 C10_1 C 0.4599662167 1.1865548674 -0.0256866002 C3 -0.1193350000 2 C1_1 C 0.3836666678 1.0121236596 -0.0059712078 C4 -0.1639421000 3 N2_1 N 0.5636869277 1.4367671179 -0.0593745821 N -0.4826460000 1 H8_1 H 0.4694789952 1.3026704170 -0.0016544238 H 0.1201610000 0 H1_1 H 0.3534384373 1.1204493666 -0.0162731778 H 0.0677642000 0 H2_1 H 0.3925598936 1.1437286356 0.0177242655 H 0.0677642000 0 H3_1 H 0.3773011370 0.7456446657 0.0003119800 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 8.1571664069 _cell_length_b 12.3330515319 _cell_length_c 12.8093142804 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.9886316830 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4383111448 0.2504264299 -0.0632941819 S2 -0.0456008000 3 C8_0 C -0.6091892480 0.2249970406 -0.0189325079 C3 0.4517458000 2 C11_0 C -0.3608781715 0.3612220469 0.0270650730 C3 0.0995224000 2 N0_0 N -0.7391286479 0.1473417886 -0.0588401794 N -0.5066723000 2 C9_0 C -0.6037506960 0.3004950967 0.0643363062 C3 -0.4854364000 2 C1_0 C -0.2019256463 0.4238628384 0.0317908161 C4 -0.1639421000 3 C10_0 C -0.4626567492 0.3772429013 0.0888927895 C3 -0.1193350000 2 C2_0 C -0.7515080291 0.0548474126 -0.1203965267 C3 0.4659746000 2 H0_0 H -0.8515175178 0.1579100342 -0.0408751197 H 0.3325750000 0 C0_0 C -0.7223707043 0.2962278572 0.1196907343 C2 0.5043514000 1 H1_0 H -0.2120286591 0.4496570747 -0.0526267427 H 0.0677642000 0 H2_0 H -0.0788396888 0.3763067433 0.0708050767 H 0.0677642000 0 H3_0 H -0.1894150296 0.4967832790 0.0833952114 H 0.0677642000 0 H8_0 H -0.4362292730 0.4412437556 0.1518216447 H 0.1201610000 0 C3_0 C -0.9128645606 -0.0075161051 -0.1599110800 C3 -0.3694294000 2 C7_0 C -0.6102371756 0.0153091080 -0.1474361882 C3 -0.1393062000 2 N2_0 N -0.8200785166 0.2910943636 0.1665203947 N -0.4826460000 1 N1_0 N -1.0682013339 0.0257009217 -0.1422506784 N 0.6580224000 2 C4_0 C -0.9260680177 -0.1048804158 -0.2199570966 C3 -0.0094750000 2 C6_0 C -0.6268760916 -0.0798777888 -0.2077841344 C3 -0.1201610000 2 H7_0 H -0.4840808386 0.0586483581 -0.1187808704 H 0.1201610000 0 O0_0 O -1.2099327149 -0.0258467655 -0.1883756754 O1 -0.3770620000 2 O1_0 O -1.0601350785 0.1076899705 -0.0801686998 O1 -0.3770620000 2 C5_0 C -0.7847013832 -0.1413018777 -0.2440377228 C3 -0.1201610000 2 H4_0 H -1.0486813466 -0.1513785087 -0.2438174311 H 0.1201610000 0 H6_0 H -0.5134052341 -0.1073389926 -0.2255764426 H 0.1201610000 0 H5_0 H -0.7952690280 -0.2175474315 -0.2892137069 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_169 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6327311963 _cell_length_b 11.8578991941 _cell_length_c 13.2862955321 _cell_angle_alpha 83.5146622758 _cell_angle_beta 89.9958421997 _cell_angle_gamma 91.8380972750 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7664525146 0.6724664974 0.9227008656 S2 -0.0456008000 3 C8_0 C 0.6075410086 0.6369564738 0.8384763992 C3 0.4517458000 2 C11_0 C 0.7414120957 0.8173614024 0.8912032420 C3 0.0995224000 2 N0_0 N 0.5543992271 0.5299298032 0.8200239717 N -0.5066723000 2 C9_0 C 0.5377228998 0.7357861080 0.7875808448 C3 -0.4854364000 2 C1_0 C 0.8447163866 0.9006549796 0.9452855157 C4 -0.1639421000 3 C10_0 C 0.6164079949 0.8373554763 0.8182752237 C3 -0.1193350000 2 C2_0 C 0.5946405185 0.4247375652 0.8661367175 C3 0.4659746000 2 H0_0 H 0.4728489039 0.5234334565 0.7584048349 H 0.3325750000 0 C0_0 C 0.3998692009 0.7322256518 0.7175807184 C2 0.5043514000 1 H1_0 H 0.9855055875 0.8842134913 0.9463523208 H 0.0677642000 0 H2_0 H 0.8011462343 0.8992939213 1.0243492885 H 0.0677642000 0 H3_0 H 0.8279084243 0.9864447891 0.9068545336 H 0.0677642000 0 H8_0 H 0.5755990205 0.9216814057 0.7887880923 H 0.1201610000 0 C3_0 C 0.5374565131 0.3245665235 0.8225931185 C3 -0.3694294000 2 C7_0 C 0.6921715511 0.4082338817 0.9566842755 C3 -0.1393062000 2 N2_0 N 0.2841046284 0.7274569191 0.6600078300 N -0.4826460000 1 N1_0 N 0.4473305673 0.3293124243 0.7275496717 N 0.6580224000 2 C4_0 C 0.5686717827 0.2157407217 0.8716014338 C3 -0.0094750000 2 C6_0 C 0.7231734039 0.3002550353 1.0030963265 C3 -0.1201610000 2 H7_0 H 0.7406788977 0.4803888458 0.9934825400 H 0.1201610000 0 O0_0 O 0.4248765609 0.2411451955 0.6860043335 O1 -0.3770620000 2 O1_0 O 0.3923097757 0.4239216141 0.6873496338 O1 -0.3770620000 2 C5_0 C 0.6590288428 0.2029387017 0.9620949942 C3 -0.1201610000 2 H4_0 H 0.5155375091 0.1429657498 0.8371547498 H 0.1201610000 0 H6_0 H 0.7962720976 0.2920816213 1.0739240649 H 0.1201610000 0 H5_0 H 0.6775872482 0.1189820885 1.0023142929 H 0.1201610000 0 H4_1 H 0.9683550346 0.5920325139 0.7269417299 H 0.1201610000 0 C4_1 C 0.9217274664 0.5247836432 0.6834963944 C3 -0.0094750000 2 C3_1 C 0.9652759579 0.4129008165 0.7185177435 C3 -0.3694294000 2 C5_1 C 0.8241383279 0.5473345972 0.5965749044 C3 -0.1201610000 2 N1_1 N 1.0641047893 0.3980472149 0.8104430328 N 0.6580224000 2 C2_1 C 0.9120630500 0.3198627223 0.6639375094 C3 0.4659746000 2 C6_1 C 0.7726454662 0.4576107497 0.5415368121 C3 -0.1201610000 2 H5_1 H 0.7894891590 0.6339379535 0.5703304662 H 0.1201610000 0 O0_1 O 1.1035295429 0.4821808090 0.8550190292 O1 -0.3770620000 2 O1_1 O 1.1092659784 0.2990448922 0.8450357559 O1 -0.3770620000 2 N0_1 N 0.9557235958 0.2108603301 0.6986921235 N -0.5066723000 2 C7_1 C 0.8164233965 0.3470379197 0.5739654219 C3 -0.1393062000 2 H6_1 H 0.7003706240 0.4749550361 0.4710415450 H 0.1201610000 0 C8_1 C 0.9184049139 0.1097096138 0.6610560305 C3 0.4517458000 2 H0_1 H 1.0352697096 0.2091814631 0.7619423227 H 0.3325750000 0 H7_1 H 0.7796615419 0.2815212223 0.5262073600 H 0.1201610000 0 S0_1 S 0.7508285615 0.0826728149 0.5790089907 S2 -0.0456008000 3 C9_1 C 1.0103592845 0.0100150427 0.6878340982 C3 -0.4854364000 2 C11_1 C 0.8055349373 -0.0579088586 0.5769154157 C3 0.0995224000 2 C0_1 C 1.1521178238 0.0052420100 0.7559290553 C2 0.5043514000 1 C10_1 C 0.9450837192 -0.0840764725 0.6388119130 C3 -0.1193350000 2 C1_1 C 0.7036207266 -0.1304406580 0.5113813769 C4 -0.1639421000 3 N2_1 N 1.2676510408 0.0021302719 0.8141804203 N -0.4826460000 1 H8_1 H 1.0056434038 -0.1664703442 0.6480933179 H 0.1201610000 0 H1_1 H 0.5853750692 -0.1698756314 0.5495781841 H 0.0677642000 0 H2_1 H 0.6612711240 -0.0820063029 0.4408083883 H 0.0677642000 0 H3_1 H 0.7844337025 -0.1985469372 0.4895972868 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_170 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 79.9418649301 _cell_length_b 3.8550263984 _cell_length_c 15.2034547183 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.2662759632 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4552806863 0.0602736424 -0.6009649933 S2 -0.0456008000 3 C8_0 C -0.4505071097 -0.0574363686 -0.4954343533 C3 0.4517458000 2 C11_0 C -0.4759349902 -0.0777749938 -0.5859926031 C3 0.0995224000 2 N0_0 N -0.4356765393 -0.0098191307 -0.4554323272 N -0.5066723000 2 C9_0 C -0.4645383278 -0.2063204438 -0.4509560235 C3 -0.4854364000 2 C1_0 C -0.4878123359 -0.0461264640 -0.6581659344 C4 -0.1639421000 3 C10_0 C -0.4788514846 -0.2126380427 -0.5034583228 C3 -0.1193350000 2 C2_0 C -0.4207701771 0.1350879437 -0.4843994246 C3 0.4659746000 2 H0_0 H -0.4354867761 -0.0780970875 -0.3894266516 H 0.3325750000 0 C0_0 C -0.4640490794 -0.3375048209 -0.3647588252 C2 0.5043514000 1 H1_0 H -0.4898641324 0.2255348718 -0.6765650207 H 0.0677642000 0 H2_0 H -0.4999347890 -0.1595762598 -0.6368957235 H 0.0677642000 0 H3_0 H -0.4829636147 -0.1812797890 -0.7176559271 H 0.0677642000 0 H8_0 H -0.4909193403 -0.3145982267 -0.4798745675 H 0.1201610000 0 C3_0 C -0.4077598477 0.1879628386 -0.4238860790 C3 -0.3694294000 2 C7_0 C -0.4172804272 0.2384519284 -0.5725029675 C3 -0.1393062000 2 N2_0 N -0.4632596655 -0.4503999708 -0.2934973559 N -0.4826460000 1 N1_0 N -0.4093384227 0.0827573907 -0.3333722774 N 0.6580224000 2 C4_0 C -0.3925213114 0.3437344854 -0.4519347632 C3 -0.0094750000 2 C6_0 C -0.4021924548 0.3921050858 -0.5985371012 C3 -0.1201610000 2 H7_0 H -0.4263200972 0.1915601233 -0.6224066978 H 0.1201610000 0 O0_0 O -0.4224000436 -0.0763314509 -0.3051447185 O1 -0.3770620000 2 O1_0 O -0.3976799514 0.1462168904 -0.2840057341 O1 -0.3770620000 2 C5_0 C -0.3897038191 0.4486610119 -0.5381624764 C3 -0.1201610000 2 H4_0 H -0.3830605055 0.3761879262 -0.4035731236 H 0.1201610000 0 H6_0 H -0.4001310202 0.4682130143 -0.6672067772 H 0.1201610000 0 H5_0 H -0.3779086019 0.5726393584 -0.5584504680 H 0.1201610000 0 H4_1 H -0.3681370701 0.0409339839 -0.6646186093 H 0.1201610000 0 C4_1 C -0.3583844175 0.1611751526 -0.7065172341 C3 -0.0094750000 2 C3_1 C -0.3431556098 0.2449692367 -0.6690906575 C3 -0.3694294000 2 C5_1 C -0.3608076928 0.2299066213 -0.7940575588 C3 -0.1201610000 2 N1_1 N -0.3417135782 0.1629574089 -0.5776517879 N 0.6580224000 2 C2_1 C -0.3297585639 0.3998282096 -0.7212722700 C3 0.4659746000 2 C6_1 C -0.3479454303 0.3891050943 -0.8455132765 C3 -0.1201610000 2 H5_1 H -0.3726618482 0.1603550702 -0.8215969318 H 0.1201610000 0 O0_1 O -0.3530429115 -0.0088046662 -0.5386378820 O1 -0.3770620000 2 O1_1 O -0.3290523093 0.2677802975 -0.5384804270 O1 -0.3770620000 2 N0_1 N -0.3146750980 0.4750406468 -0.6857273563 N -0.5066723000 2 C7_1 C -0.3328299770 0.4716870890 -0.8101121446 C3 -0.1393062000 2 H6_1 H -0.3496544272 0.4505614642 -0.9143613784 H 0.1201610000 0 C8_1 C -0.2994981780 0.5442322954 -0.7285594483 C3 0.4517458000 2 H0_1 H -0.3149724607 0.4411272380 -0.6182654354 H 0.3325750000 0 H7_1 H -0.3233962203 0.6050609511 -0.8515000405 H 0.1201610000 0 S0_1 S -0.2940298707 0.4336681508 -0.8364758243 S2 -0.0456008000 3 C9_1 C -0.2857327629 0.6852716956 -0.6875076113 C3 -0.4854364000 2 C11_1 C -0.2735349543 0.5727877271 -0.8275867192 C3 0.0995224000 2 C0_1 C -0.2865013609 0.8114247518 -0.6004479828 C2 0.5043514000 1 C10_1 C -0.2710514742 0.6971770951 -0.7449243557 C3 -0.1193350000 2 C1_1 C -0.2614364539 0.5627569842 -0.9052624708 C4 -0.1639421000 3 N2_1 N -0.2870201017 0.9242389952 -0.5288095525 N -0.4826460000 1 H8_1 H -0.2591988595 0.8045408757 -0.7256156853 H 0.1201610000 0 H1_1 H -0.2586009460 0.2962355628 -0.9266950681 H 0.0677642000 0 H2_1 H -0.2496772290 0.6887438366 -0.8887146439 H 0.0677642000 0 H3_1 H -0.2665640913 0.6989532415 -0.9614524352 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_171 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 79.8576491177 _cell_length_b 3.8545064434 _cell_length_c 15.2081950783 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.4877813220 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0443329043 0.5553190321 0.0845567917 S2 -0.0456008000 3 C8_0 C 0.0498366495 0.4441860128 -0.0231211704 C3 0.4517458000 2 C11_0 C 0.0237834033 0.4185921439 0.0750028675 C3 0.0995224000 2 N0_0 N 0.0650283322 0.5133744871 -0.0656110444 N -0.5066723000 2 C9_0 C 0.0360583188 0.3035013981 -0.0645248078 C3 -0.4854364000 2 C1_0 C 0.0116360571 0.4335752654 0.1521457382 C4 -0.1639421000 3 C10_0 C 0.0213391206 0.2933462723 -0.0076155255 C3 -0.1193350000 2 C2_0 C 0.0800824251 0.5925594060 -0.0298520549 C3 0.4659746000 2 H0_0 H 0.0653280387 0.5457627179 -0.1331036101 H 0.3325750000 0 C0_0 C 0.0367540972 0.1794766348 -0.1517265074 C2 0.5043514000 1 H1_0 H 0.0092979735 0.7010597434 0.1743405956 H 0.0677642000 0 H2_0 H 0.0164736115 0.2907162195 0.2081675140 H 0.0677642000 0 H3_0 H -0.0003578777 0.3191976085 0.1346692217 H 0.0677642000 0 H8_0 H 0.0094291534 0.1909407050 -0.0278963690 H 0.1201610000 0 C3_0 C 0.0934406255 0.7479184429 -0.0820355735 C3 -0.3694294000 2 C7_0 C 0.0831650496 0.5245678634 0.0592056386 C3 -0.1393062000 2 N2_0 N 0.0371709358 0.0692372307 -0.2235876975 N -0.4826460000 1 N1_0 N 0.0919677017 0.8272776289 -0.1735978946 N 0.6580224000 2 C4_0 C 0.1086516359 0.8352776238 -0.0444549196 C3 -0.0094750000 2 C6_0 C 0.0982569143 0.6110007514 0.0947679803 C3 -0.1201610000 2 H7_0 H 0.0737723436 0.3910171747 0.1006736583 H 0.1201610000 0 O0_0 O 0.0793138883 0.7199258744 -0.2127971043 O1 -0.3770620000 2 O1_0 O 0.1032569170 0.9993573830 -0.2127138348 O1 -0.3770620000 2 C5_0 C 0.1110875552 0.7701318467 0.0432690110 C3 -0.1201610000 2 H4_0 H 0.1183775872 0.9554287567 -0.0863897737 H 0.1201610000 0 H6_0 H 0.0999745481 0.5524536504 0.1637800140 H 0.1201610000 0 H5_0 H 0.1229234453 0.8425389635 0.0709286155 H 0.1201610000 0 H4_1 H 0.1333233765 0.3796212870 0.1534519257 H 0.1201610000 0 C4_1 C 0.1427911136 0.3489312687 0.2020649225 C3 -0.0094750000 2 C3_1 C 0.1580714689 0.1937239802 0.1746008157 C3 -0.3694294000 2 C5_1 C 0.1399411403 0.4553856432 0.2880692022 C3 -0.1201610000 2 N1_1 N 0.1596619697 0.0857455591 0.0843507490 N 0.6580224000 2 C2_1 C 0.1710961819 0.1432761936 0.2354717766 C3 0.4659746000 2 C6_1 C 0.1524351550 0.4008096598 0.3488212231 C3 -0.1201610000 2 H5_1 H 0.1281137924 0.5789439072 0.3079022803 H 0.1201610000 0 O0_1 O 0.1727912650 -0.0717486511 0.0565736442 O1 -0.3770620000 2 O1_1 O 0.1479409399 0.1451469258 0.0347864674 O1 -0.3770620000 2 N0_1 N 0.1860434964 -0.0009347425 0.2070321910 N -0.5066723000 2 C7_1 C 0.1675697669 0.2479655011 0.3233483788 C3 -0.1393062000 2 H6_1 H 0.1503456929 0.4780758355 0.4173295279 H 0.1201610000 0 C8_1 C 0.2008335599 -0.0504188909 0.2476755066 C3 0.4517458000 2 H0_1 H 0.1858814568 -0.0699098578 0.1410721297 H 0.3325750000 0 H7_1 H 0.1766235823 0.2029616567 0.3734988455 H 0.1201610000 0 S0_1 S 0.2055588657 0.0663329202 0.3533984086 S2 -0.0456008000 3 C9_1 C 0.2148479975 -0.2020526070 0.2038280143 C3 -0.4854364000 2 C11_1 C 0.2261528540 -0.0769578823 0.3394482528 C3 0.0995224000 2 C0_1 C 0.2142689169 -0.3335860783 0.1177086887 C2 0.5043514000 1 C10_1 C 0.2291083517 -0.2125622235 0.2570693707 C3 -0.1193350000 2 C1_1 C 0.2379874923 -0.0488748654 0.4121891412 C4 -0.1639421000 3 N2_1 N 0.2133238984 -0.4462202768 0.0465116597 N -0.4826460000 1 H8_1 H 0.2410990617 -0.3225188205 0.2348975442 H 0.1201610000 0 H1_1 H 0.2328060951 -0.1752909865 0.4721031150 H 0.0677642000 0 H2_1 H 0.2498949627 -0.1748601319 0.3923936846 H 0.0677642000 0 H3_1 H 0.2405769224 0.2223689194 0.4290226865 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_172 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.4419298136 _cell_length_b 21.5444742483 _cell_length_c 15.5132587216 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.9002554113 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0272592126 0.1363042316 0.8935481682 S2 -0.0456008000 3 C8_0 C -0.8002397811 0.1201624497 0.8603649361 C3 0.4517458000 2 C11_0 C -1.0852302468 0.0585525732 0.8994535778 C3 0.0995224000 2 N0_0 N -0.6652783841 0.1625541821 0.8438914645 N -0.5066723000 2 C9_0 C -0.7713951610 0.0555973450 0.8528768542 C3 -0.4854364000 2 C1_0 C -1.2779680392 0.0402561979 0.9273806673 C4 -0.1639421000 3 C10_0 C -0.9355078451 0.0215424980 0.8764424149 C3 -0.1193350000 2 C2_0 C -0.6655822017 0.2261531507 0.8441035170 C3 0.4659746000 2 H0_0 H -0.5383045186 0.1452930243 0.8292504296 H 0.3325750000 0 C0_0 C -0.5981454702 0.0262139624 0.8196678004 C2 0.5043514000 1 H1_0 H -1.3741267877 0.0330786926 1.0107817586 H 0.0677642000 0 H2_0 H -1.2708214806 -0.0030024796 0.8881403624 H 0.0677642000 0 H3_0 H -1.3400333073 0.0755367117 0.9035602699 H 0.0677642000 0 H8_0 H -0.9396992847 -0.0288764640 0.8757599133 H 0.1201610000 0 C3_0 C -0.5095375037 0.2597818164 0.8341206230 C3 -0.3694294000 2 C7_0 C -0.8152894693 0.2620724160 0.8543111075 C3 -0.1393062000 2 N2_0 N -0.4570765691 -0.0006969576 0.7911196288 N -0.4826460000 1 N1_0 N -0.3514946459 0.2297701664 0.8273372730 N 0.6580224000 2 C4_0 C -0.5059827088 0.3249846314 0.8316279411 C3 -0.0094750000 2 C6_0 C -0.8089607197 0.3262384674 0.8523701681 C3 -0.1201610000 2 H7_0 H -0.9367376546 0.2396399831 0.8608856983 H 0.1201610000 0 O0_0 O -0.3377312467 0.1710804997 0.8191193496 O1 -0.3770620000 2 O1_0 O -0.2306028536 0.2615512514 0.8297237407 O1 -0.3770620000 2 C5_0 C -0.6533695716 0.3584589375 0.8402969989 C3 -0.1201610000 2 H4_0 H -0.3820032540 0.3477338853 0.8213370920 H 0.1201610000 0 H6_0 H -0.9272143688 0.3514905960 0.8591871389 H 0.1201610000 0 H5_0 H -0.6461605239 0.4089017282 0.8349976304 H 0.1201610000 0 H5_1 H -1.4517033831 0.1383608750 1.0908048100 H 0.1201610000 0 C5_1 C -1.5418015809 0.1749949215 1.0921806613 C3 -0.1201610000 2 C4_1 C -1.7098123427 0.1606049752 1.1015116821 C3 -0.0094750000 2 C6_1 C -1.4902970096 0.2375937160 1.0863564644 C3 -0.1201610000 2 C3_1 C -1.8285840977 0.2076943483 1.1049322469 C3 -0.3694294000 2 H4_1 H -1.7548837876 0.1127651064 1.1061257602 H 0.1201610000 0 C7_1 C -1.6058036967 0.2846978418 1.0906396541 C3 -0.1393062000 2 H6_1 H -1.3580268189 0.2498152788 1.0787538977 H 0.1201610000 0 N1_1 N -1.9988213134 0.1881621392 1.1136937575 N 0.6580224000 2 C2_1 C -1.7785288232 0.2719365350 1.0997669886 C3 0.4659746000 2 H7_1 H -1.5572903497 0.3321324459 1.0852216881 H 0.1201610000 0 O0_1 O -2.0444699910 0.1321742223 1.1285418821 O1 -0.3770620000 2 O1_1 O -2.1002429476 0.2279840547 1.1052377609 O1 -0.3770620000 2 N0_1 N -1.8953628124 0.3172997089 1.1032715085 N -0.5066723000 2 C8_1 C -1.8891587235 0.3806447683 1.1070487844 C3 0.4517458000 2 H0_1 H -2.0090200232 0.2984345905 1.1040741644 H 0.3325750000 0 S0_1 S -1.7271100801 0.4250420600 1.1144910652 S2 -0.0456008000 3 C9_1 C -2.0231787943 0.4193998834 1.1070617447 C3 -0.4854364000 2 C11_1 C -1.8360310261 0.4944080746 1.1187901086 C3 0.0995224000 2 C0_1 C -2.1706752357 0.3958182471 1.0994970309 C2 0.5043514000 1 C10_1 C -1.9907802999 0.4836908081 1.1139905074 C3 -0.1193350000 2 C1_1 C -1.7591127508 0.5543975862 1.1292307501 C4 -0.1639421000 3 N2_1 N -2.2903257741 0.3748580870 1.0916601330 N -0.4826460000 1 H8_1 H -2.0833599128 0.5199161056 1.1171579299 H 0.1201610000 0 H1_1 H -1.6204303148 0.5478710058 1.1184834248 H 0.0677642000 0 H2_1 H -1.8538607880 0.5748756643 1.2059680867 H 0.0677642000 0 H3_1 H -1.7413492822 0.5880076067 1.0712335221 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_173 _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 13.8602875368 _cell_length_b 7.4620609834 _cell_length_c 23.3576842265 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.6160385666 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3288336694 0.9704462984 0.6677833055 S2 -0.0456008000 3 C8_0 C -0.2121503969 1.0406744071 0.6408551225 C3 0.4517458000 2 C11_0 C -0.3075282254 0.9778346687 0.7392785191 C3 0.0995224000 2 N0_0 N -0.1747424544 1.0700105421 0.5840688865 N -0.5066723000 2 C9_0 C -0.1588678311 1.0691291113 0.6868443258 C3 -0.4854364000 2 C1_0 C -0.3868327625 0.9268215905 0.7867946312 C4 -0.1639421000 3 C10_0 C -0.2143935685 1.0336653377 0.7422466660 C3 -0.1193350000 2 C2_0 C -0.2109362957 1.0360352898 0.5335434067 C3 0.4659746000 2 H0_0 H -0.1053922334 1.1246489485 0.5759233067 H 0.3325750000 0 C0_0 C -0.0606570176 1.1245750534 0.6791469195 C2 0.5043514000 1 H1_0 H -0.3559763368 0.8906489750 0.8258659565 H 0.0677642000 0 H2_0 H -0.4282518099 0.8101994398 0.7750943876 H 0.0677642000 0 H3_0 H -0.4380083664 1.0384403830 0.7981400854 H 0.0677642000 0 H8_0 H -0.1838322155 1.0498273655 0.7823279263 H 0.1201610000 0 C3_0 C -0.1541716268 1.0780801415 0.4786759078 C3 -0.3694294000 2 C7_0 C -0.3036924246 0.9598194796 0.5318316108 C3 -0.1393062000 2 N2_0 N 0.0209450177 1.1711226984 0.6737052117 N -0.4826460000 1 N1_0 N -0.0605183938 1.1624900679 0.4734982215 N 0.6580224000 2 C4_0 C -0.1885516838 1.0371023220 0.4265179430 C3 -0.0094750000 2 C6_0 C -0.3369981297 0.9235839493 0.4799554208 C3 -0.1201610000 2 H7_0 H -0.3509945546 0.9253958128 0.5716070226 H 0.1201610000 0 O0_0 O -0.0251099737 1.2019942275 0.5191053837 O1 -0.3770620000 2 O1_0 O -0.0153549202 1.1966203767 0.4246980471 O1 -0.3770620000 2 C5_0 C -0.2790399430 0.9597141641 0.4268623023 C3 -0.1201610000 2 H4_0 H -0.1407597003 1.0665059419 0.3864827803 H 0.1201610000 0 H6_0 H -0.4086335400 0.8625755337 0.4810116690 H 0.1201610000 0 H5_0 H -0.3050034326 0.9243553021 0.3865835462 H 0.1201610000 0 C0_1 C -0.4443850359 1.4135009800 0.6712982454 C2 0.5043514000 1 N2_1 N -0.5266949515 1.3720494550 0.6756445949 N -0.4826460000 1 C9_1 C -0.3452608528 1.4632789386 0.6649451428 C3 -0.4854364000 2 C8_1 C -0.2882735196 1.4852128416 0.6104470813 C3 0.4517458000 2 C10_1 C -0.2920438015 1.4976667435 0.7117958347 C3 -0.1193350000 2 S0_1 S -0.1717360551 1.5498992703 0.6188693851 S2 -0.0456008000 3 N0_1 N -0.3228194774 1.4535870564 0.5593948284 N -0.5066723000 2 C11_1 C -0.1972536093 1.5466187412 0.6938548058 C3 0.0995224000 2 H8_1 H -0.3249047473 1.4834845343 0.7568313024 H 0.1201610000 0 C2_1 C -0.2812437175 1.4751094637 0.5029164927 C3 0.4659746000 2 H0_1 H -0.3930607698 1.4029032386 0.5620642926 H 0.3325750000 0 C1_1 C -0.1178503554 1.5910491757 0.7283776420 C4 -0.1639421000 3 C3_1 C -0.3338452780 1.4239392892 0.4568747313 C3 -0.3694294000 2 C7_1 C -0.1869758490 1.5472984066 0.4865322035 C3 -0.1393062000 2 H1_1 H -0.0622046073 1.6770640867 0.7038557574 H 0.0677642000 0 H2_1 H -0.0810143307 1.4692410480 0.7406034522 H 0.0677642000 0 H3_1 H -0.1475825226 1.6628496814 0.7680512610 H 0.0677642000 0 N1_1 N -0.4270527518 1.3385795290 0.4671046444 N 0.6580224000 2 C4_1 C -0.2944869238 1.4539274647 0.3987154295 C3 -0.0094750000 2 C6_1 C -0.1490320332 1.5725213802 0.4290039910 C3 -0.1201610000 2 H7_1 H -0.1429325591 1.5895781134 0.5189834765 H 0.1201610000 0 O0_1 O -0.4685200428 1.3185222083 0.5189802344 O1 -0.3770620000 2 O1_1 O -0.4661164114 1.2840887021 0.4255872276 O1 -0.3770620000 2 C5_1 C -0.2030618637 1.5285035325 0.3845981350 C3 -0.1201610000 2 H4_1 H -0.3396826540 1.4196843888 0.3659843734 H 0.1201610000 0 H6_1 H -0.0769238307 1.6317157806 0.4184236223 H 0.1201610000 0 H5_1 H -0.1731960509 1.5569305550 0.3398620891 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 17.7480226832 _cell_length_b 7.2025197841 _cell_length_c 19.0884596855 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.2468986453 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9452415747 0.5629596238 0.8220376796 S2 -0.0456008000 3 C8_0 C -0.9658518909 0.6577486867 0.9080161030 C3 0.4517458000 2 C11_0 C -1.0356354878 0.6241888470 0.8089160679 C3 0.0995224000 2 N0_0 N -0.9200932238 0.6579497910 0.9558394479 N -0.5066723000 2 C9_0 C -1.0410028574 0.7349417265 0.9253231157 C3 -0.4854364000 2 C1_0 C -1.0567032247 0.5736950467 0.7405796731 C4 -0.1639421000 3 C10_0 C -1.0793246616 0.7147661325 0.8684869797 C3 -0.1193350000 2 C2_0 C -0.8434321971 0.6146420842 0.9488501406 C3 0.4659746000 2 H0_0 H -0.9447427222 0.7147689329 1.0065317568 H 0.3325750000 0 C0_0 C -1.0732985803 0.8203934255 0.9925915702 C2 0.5043514000 1 H1_0 H -1.0717560030 0.4256319469 0.7401741251 H 0.0677642000 0 H2_0 H -1.0095228201 0.6025789162 0.6921144594 H 0.0677642000 0 H3_0 H -1.1077912916 0.6543234129 0.7363069467 H 0.0677642000 0 H8_0 H -1.1378034721 0.7666527645 0.8724725402 H 0.1201610000 0 C3_0 C -0.8099132702 0.6398085079 1.0092671430 C3 -0.3694294000 2 C7_0 C -0.7935184728 0.5474071984 0.8840078216 C3 -0.1393062000 2 N2_0 N -1.0985262407 0.8882632525 1.0495189429 N -0.4826460000 1 N1_0 N -0.8532317698 0.7126622477 1.0775416092 N 0.6580224000 2 C4_0 C -0.7308700695 0.6002116827 1.0027673500 C3 -0.0094750000 2 C6_0 C -0.7154184279 0.5135584495 0.8783563103 C3 -0.1201610000 2 H7_0 H -0.8161295009 0.5259379951 0.8367960198 H 0.1201610000 0 O0_0 O -0.9238064431 0.7597642616 1.0855975936 O1 -0.3770620000 2 O1_0 O -0.8208639881 0.7309018323 1.1280741953 O1 -0.3770620000 2 C5_0 C -0.6834720773 0.5400170604 0.9376825404 C3 -0.1201610000 2 H4_0 H -0.7070511915 0.6221688447 1.0492188831 H 0.1201610000 0 H6_0 H -0.6775788642 0.4682911136 0.8268714866 H 0.1201610000 0 H5_0 H -0.6218666550 0.5151148275 0.9324238316 H 0.1201610000 0 H6_1 H -0.8178327493 0.9828214269 0.8366096735 H 0.1201610000 0 C6_1 C -0.7544595104 0.9768341986 0.8192325336 C3 -0.1201610000 2 C5_1 C -0.7156783921 0.9192555206 0.7489905338 C3 -0.1201610000 2 C7_1 C -0.7134621468 1.0299516954 0.8686222909 C3 -0.1393062000 2 C4_1 C -0.6352358310 0.9210072109 0.7286561977 C3 -0.0094750000 2 H5_1 H -0.7481373935 0.8760624697 0.7104098480 H 0.1201610000 0 C2_1 C -0.6312303807 1.0284089660 0.8507040900 C3 0.4659746000 2 H7_1 H -0.7461496264 1.0779197598 0.9216782392 H 0.1201610000 0 C3_1 C -0.5924481248 0.9761685279 0.7778575467 C3 -0.3694294000 2 H4_1 H -0.6035822028 0.8804609753 0.6742132871 H 0.1201610000 0 N0_1 N -0.5893347293 1.0769837476 0.8990314239 N -0.5066723000 2 N1_1 N -0.5092852372 0.9771945531 0.7511828600 N 0.6580224000 2 C8_1 C -0.6126324673 1.1172231218 0.9715841762 C3 0.4517458000 2 H0_1 H -0.5301616423 1.0820554844 0.8747477985 H 0.3325750000 0 O0_1 O -0.4672592985 1.0170851922 0.7938771386 O1 -0.3770620000 2 O1_1 O -0.4792965538 0.9383700098 0.6863236343 O1 -0.3770620000 2 S0_1 S -0.7001707602 1.0583777707 1.0310044983 S2 -0.0456008000 3 C9_1 C -0.5632876482 1.1985180551 1.0098141049 C3 -0.4854364000 2 C11_1 C -0.6711939366 1.1372097682 1.1060661899 C3 0.0995224000 2 C0_1 C -0.4878199377 1.2610616163 0.9753263599 C2 0.5043514000 1 C10_1 C -0.5973807383 1.2082637534 1.0859685914 C3 -0.1193350000 2 C1_1 C -0.7245753391 1.1212838734 1.1801004929 C4 -0.1639421000 3 N2_1 N -0.4252338088 1.3123450821 0.9456433492 N -0.4826460000 1 H8_1 H -0.5672961529 1.2660273402 1.1239593529 H 0.1201610000 0 H1_1 H -0.7588771657 0.9926311477 1.1863771424 H 0.0677642000 0 H2_1 H -0.6896406153 1.1211306078 1.2199326389 H 0.0677642000 0 H3_1 H -0.7651662059 1.2392806379 1.1929802547 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_175 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 23.4258691041 _cell_length_b 3.9254022116 _cell_length_c 29.9268006540 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.4607805584 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8155615455 0.8732584123 0.8761116176 S2 -0.0456008000 3 C8_0 C 0.7953183470 0.7656393638 0.9221866603 C3 0.4517458000 2 C11_0 C 0.8955551490 0.7016726293 0.9132227565 C3 0.0995224000 2 N0_0 N 0.7369235141 0.8330854651 0.9206115514 N -0.5066723000 2 C9_0 C 0.8488505500 0.5934900923 0.9644090608 C3 -0.4854364000 2 C1_0 C 0.9436860954 0.7200350898 0.8949133754 C4 -0.1639421000 3 C10_0 C 0.9051057497 0.5601949769 0.9583966307 C3 -0.1193350000 2 C2_0 C 0.6790850196 0.9932573968 0.8843205415 C3 0.4659746000 2 H0_0 H 0.7339998256 0.7497110006 0.9522912588 H 0.3325750000 0 C0_0 C 0.8461174999 0.4633323064 1.0070595637 C2 0.5043514000 1 H1_0 H 0.9228755501 0.6037341154 0.8561098868 H 0.0677642000 0 H2_0 H 0.9899577126 0.5852819492 0.9226809575 H 0.0677642000 0 H3_0 H 0.9564661574 0.9846530133 0.8918953271 H 0.0677642000 0 H8_0 H 0.9503548668 0.4251802401 0.9864580951 H 0.1201610000 0 C3_0 C 0.6245422892 1.0208621061 0.8930627975 C3 -0.3694294000 2 C7_0 C 0.6692721205 1.1368425779 0.8375040288 C3 -0.1393062000 2 N2_0 N 0.8434444901 0.3506024171 1.0421891769 N -0.4826460000 1 N1_0 N 0.6270510898 0.8830563081 0.9384330616 N 0.6580224000 2 C4_0 C 0.5644443308 1.1800353567 0.8559868915 C3 -0.0094750000 2 C6_0 C 0.6099817579 1.2974362974 0.8018865367 C3 -0.1201610000 2 H7_0 H 0.7086418382 1.1234409734 0.8285821155 H 0.1201610000 0 O0_0 O 0.6794179858 0.7302200330 0.9729707706 O1 -0.3770620000 2 O1_0 O 0.5773368193 0.9134824938 0.9430293457 O1 -0.3770620000 2 C5_0 C 0.5568186930 1.3181483066 0.8107734347 C3 -0.1201610000 2 H4_0 H 0.5241116053 1.1908955375 0.8638075587 H 0.1201610000 0 H6_0 H 0.6052735943 1.4089042684 0.7667548477 H 0.1201610000 0 H5_0 H 0.5100112758 1.4421509060 0.7826854343 H 0.1201610000 0 N2_1 N 0.8478631430 1.1788605111 0.7902069154 N -0.4826460000 1 C0_1 C 0.8527764895 1.3060284692 0.7569239670 C2 0.5043514000 1 C9_1 C 0.8564673544 1.4544029228 0.7157218501 C3 -0.4854364000 2 C8_1 C 0.8014616533 1.6176380306 0.6733353069 C3 0.4517458000 2 C10_1 C 0.9138859207 1.4502126613 0.7107835190 C3 -0.1193350000 2 S0_1 S 0.8214520179 1.7497533607 0.6281316642 S2 -0.0456008000 3 N0_1 N 0.7426279531 1.6713376748 0.6717338533 N -0.5066723000 2 C11_1 C 0.9031064375 1.6004144933 0.6657413117 C3 0.0995224000 2 H8_1 H 0.9612095475 1.3335214320 0.7395387082 H 0.1201610000 0 C2_1 C 0.6842473527 1.8278124610 0.6353623055 C3 0.4659746000 2 H0_1 H 0.7417478098 1.6051332737 0.7049476921 H 0.3325750000 0 C1_1 C 0.9508050786 1.6399731802 0.6472826817 C4 -0.1639421000 3 C3_1 C 0.6333513505 1.8951539973 0.6472357537 C3 -0.3694294000 2 C7_1 C 0.6705466377 1.9283130513 0.5853664499 C3 -0.1393062000 2 H1_1 H 0.9308085612 1.5218056391 0.6086271882 H 0.0677642000 0 H2_1 H 0.9986135589 1.5176137173 0.6751673643 H 0.0677642000 0 H3_1 H 0.9605187197 1.9092655856 0.6436278973 H 0.0677642000 0 N1_1 N 0.6390348352 1.7894247408 0.6953002696 N 0.6580224000 2 C4_1 C 0.5739979635 2.0640969287 0.6109295289 C3 -0.0094750000 2 C6_1 C 0.6114949912 2.0919628582 0.5500745865 C3 -0.1201610000 2 H7_1 H 0.7055594396 1.8687657941 0.5729726751 H 0.1201610000 0 O0_1 O 0.6898907408 1.6213664138 0.7285452715 O1 -0.3770620000 2 O1_1 O 0.5931739572 1.8605025559 0.7032771437 O1 -0.3770620000 2 C5_1 C 0.5629345525 2.1640386087 0.5628219794 C3 -0.1201610000 2 H4_1 H 0.5369512755 2.1134158988 0.6215841136 H 0.1201610000 0 H6_1 H 0.6028949991 2.1621089739 0.5118105848 H 0.1201610000 0 H5_1 H 0.5166005427 2.2939179366 0.5353004093 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_176 _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 7.8740400265 _cell_length_b 19.5147376448 _cell_length_c 7.6898932828 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.6301459411 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3238788837 0.8487396658 0.6179017129 S2 -0.0456008000 3 C8_0 C -0.1132895584 0.8317330296 0.6845438414 C3 0.4517458000 2 C11_0 C -0.3109770656 0.9324957588 0.6949988730 C3 0.0995224000 2 N0_0 N -0.0243229263 0.7727513764 0.6580650169 N -0.5066723000 2 C9_0 C -0.0373933097 0.8893118999 0.7687139824 C3 -0.4854364000 2 C1_0 C -0.4612900015 0.9788605841 0.6737819116 C4 -0.1639421000 3 C10_0 C -0.1517498019 0.9459894535 0.7718187014 C3 -0.1193350000 2 C2_0 C -0.0709315114 0.7124822499 0.5759469607 C3 0.4659746000 2 H0_0 H 0.1049942539 0.7729774575 0.6976980965 H 0.3325750000 0 C0_0 C 0.1302899809 0.8891212336 0.8476985437 C2 0.5043514000 1 H1_0 H -0.5685421676 0.9577594612 0.7395630898 H 0.0677642000 0 H2_0 H -0.5051263656 0.9860364723 0.5357647723 H 0.0677642000 0 H3_0 H -0.4267843967 1.0289926645 0.7306917389 H 0.0677642000 0 H8_0 H -0.1159897129 0.9949779123 0.8311813613 H 0.1201610000 0 C3_0 C 0.0557522229 0.6616531481 0.5487630926 C3 -0.3694294000 2 C7_0 C -0.2403163693 0.6968015266 0.5140244829 C3 -0.1393062000 2 N2_0 N 0.2681608027 0.8881356391 0.9177658009 N -0.4826460000 1 N1_0 N 0.2330813610 0.6710208849 0.6028048976 N 0.6580224000 2 C4_0 C 0.0108633315 0.5994249719 0.4654668049 C3 -0.0094750000 2 C6_0 C -0.2814827146 0.6354394968 0.4306071316 C3 -0.1201610000 2 H7_0 H -0.3429379780 0.7325475307 0.5336535744 H 0.1201610000 0 O0_0 O 0.3365342421 0.6259298629 0.5658877453 O1 -0.3770620000 2 O1_0 O 0.2811893718 0.7243651257 0.6864593501 O1 -0.3770620000 2 C5_0 C -0.1560782234 0.5858835036 0.4067688357 C3 -0.1201610000 2 H4_0 H 0.1123431345 0.5628675560 0.4481152356 H 0.1201610000 0 H6_0 H -0.4138614633 0.6262843441 0.3843174631 H 0.1201610000 0 H5_0 H -0.1895034266 0.5376183017 0.3417020475 H 0.1201610000 0 C5_1 C -0.2185290845 0.9426517960 0.2492374112 C3 -0.1201610000 2 C4_1 C -0.0514538133 0.9268475672 0.3030136197 C3 -0.0094750000 2 C6_1 C -0.3203380906 0.8933170999 0.1573649242 C3 -0.1201610000 2 H5_1 H -0.2705767300 0.9925677835 0.2797518213 H 0.1201610000 0 C3_1 C 0.0178900714 0.8627226128 0.2652075984 C3 -0.3694294000 2 H4_1 H 0.0308625790 0.9630470960 0.3769281120 H 0.1201610000 0 C7_1 C -0.2545912652 0.8298174639 0.1191154191 C3 -0.1393062000 2 H6_1 H -0.4529747323 0.9040071628 0.1141844043 H 0.1201610000 0 N1_1 N 0.1922911691 0.8509618926 0.3286287777 N 0.6580224000 2 C2_1 C -0.0833573240 0.8122396404 0.1689915556 C3 0.4659746000 2 H7_1 H -0.3375500725 0.7936319686 0.0460677100 H 0.1201610000 0 O0_1 O 0.2718613916 0.8970816858 0.4127061740 O1 -0.3770620000 2 O1_1 O 0.2614079231 0.7939282982 0.2997059845 O1 -0.3770620000 2 N0_1 N -0.0116717108 0.7510172816 0.1279795321 N -0.5066723000 2 C8_1 C -0.0783366216 0.6934616855 0.0463292216 C3 0.4517458000 2 H0_1 H 0.1159732538 0.7491592800 0.1740597905 H 0.3325750000 0 S0_1 S -0.2898002490 0.6767161390 -0.0154875938 S2 -0.0456008000 3 C9_1 C 0.0224755743 0.6364280652 0.0121415443 C3 -0.4854364000 2 C11_1 C -0.2464694173 0.5941083235 -0.0850891313 C3 0.0995224000 2 C0_1 C 0.1986819914 0.6336240301 0.0591507741 C2 0.5043514000 1 C10_1 C -0.0756608893 0.5807377741 -0.0628913433 C3 -0.1193350000 2 C1_1 C -0.3859418284 0.5481300018 -0.1564582725 C4 -0.1639421000 3 N2_1 N 0.3446518051 0.6305867799 0.1024299203 N -0.4826460000 1 H8_1 H -0.0201214647 0.5323412501 -0.0995978255 H 0.1201610000 0 H1_1 H -0.3310696666 0.5014205206 -0.2083159032 H 0.0677642000 0 H2_1 H -0.4663355011 0.5733063492 -0.2609783846 H 0.0677642000 0 H3_1 H -0.4689664949 0.5334659086 -0.0543508155 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 15.3975813956 _cell_length_b 19.0981880626 _cell_length_c 3.9986211895 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3925297831 0.2085368728 0.5278247880 S2 -0.0456008000 3 C8_0 C 0.2861742792 0.2244991905 0.4113492563 C3 0.4517458000 2 C11_0 C 0.3677882455 0.1265063426 0.6912882881 C3 0.0995224000 2 N0_0 N 0.2549033559 0.2818848737 0.2435594269 N -0.5066723000 2 C9_0 C 0.2332929658 0.1677478953 0.5020860806 C3 -0.4854364000 2 C1_0 C 0.4375826125 0.0815653591 0.8340754029 C4 -0.1639421000 3 C10_0 C 0.2809858271 0.1128446571 0.6605052012 C3 -0.1193350000 2 C2_0 C 0.2940298328 0.3430114649 0.1463236445 C3 0.4659746000 2 H0_0 H 0.1909916118 0.2795437782 0.1624086622 H 0.3325750000 0 C0_0 C 0.1437989764 0.1641426381 0.4307041873 C2 0.5043514000 1 H1_0 H 0.4763192356 0.1096335356 1.0216932898 H 0.0677642000 0 H2_0 H 0.4829242993 0.0640255207 0.6390443999 H 0.0677642000 0 H3_0 H 0.4087442399 0.0353243563 0.9530490666 H 0.0677642000 0 H8_0 H 0.2507807440 0.0649895202 0.7509093873 H 0.1201610000 0 C3_0 C 0.2466304468 0.3936851481 -0.0460805795 C3 -0.3694294000 2 C7_0 C 0.3805072848 0.3603223173 0.2296412259 C3 -0.1393062000 2 N2_0 N 0.0696959758 0.1598014612 0.3671663701 N -0.4826460000 1 N1_0 N 0.1596881328 0.3818206838 -0.1622197513 N 0.6580224000 2 C4_0 C 0.2850026300 0.4575585000 -0.1381795700 C3 -0.0094750000 2 C6_0 C 0.4169353840 0.4234247106 0.1349577315 C3 -0.1201610000 2 H7_0 H 0.4204642105 0.3251762589 0.3781561499 H 0.1201610000 0 O0_0 O 0.1208100973 0.3258345318 -0.0819192481 O1 -0.3770620000 2 O1_0 O 0.1243075922 0.4266728043 -0.3440441707 O1 -0.3770620000 2 C5_0 C 0.3695020467 0.4730352976 -0.0489398527 C3 -0.1201610000 2 H4_0 H 0.2458882840 0.4937429038 -0.2844440361 H 0.1201610000 0 H6_0 H 0.4838000104 0.4334860286 0.2096562179 H 0.1201610000 0 H5_0 H 0.3984183235 0.5227218000 -0.1237226676 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_178 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.2567078638 _cell_length_b 8.4854863215 _cell_length_c 27.2631388140 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.8007691528 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0683256668 0.6160586714 -0.7075200617 S2 -0.0456008000 3 C8_0 C -0.0858255916 0.8094061488 -0.6930168632 C3 0.4517458000 2 C11_0 C -0.1511295890 0.5656362138 -0.7148910000 C3 0.0995224000 2 N0_0 N -0.0407949892 0.9291361422 -0.6863792661 N -0.5066723000 2 C9_0 C -0.1544520016 0.8314323845 -0.6922439671 C3 -0.4854364000 2 C1_0 C -0.1709125990 0.4028452510 -0.7293702765 C4 -0.1639421000 3 C10_0 C -0.1905103555 0.6917778312 -0.7054366425 C3 -0.1193350000 2 C2_0 C 0.0267472942 0.9279747457 -0.6806640139 C3 0.4659746000 2 H0_0 H -0.0591205520 1.0430035196 -0.6866558400 H 0.3325750000 0 C0_0 C -0.1852144275 0.9726619896 -0.6785875684 C2 0.5043514000 1 H1_0 H -0.1464764733 0.3649677177 -0.7624895291 H 0.0677642000 0 H2_0 H -0.2245312288 0.3990140524 -0.7367932492 H 0.0677642000 0 H3_0 H -0.1585673816 0.3171384631 -0.7002044237 H 0.0677642000 0 H8_0 H -0.2441489296 0.6864498720 -0.7077904307 H 0.1201610000 0 C3_0 C 0.0630232056 1.0734740312 -0.6783153336 C3 -0.3694294000 2 C7_0 C 0.0641410313 0.7874018218 -0.6763305295 C3 -0.1393062000 2 N2_0 N -0.2125985013 1.0870380478 -0.6666425343 N -0.4826460000 1 N1_0 N 0.0316869463 1.2243599970 -0.6825977154 N 0.6580224000 2 C4_0 C 0.1322220097 1.0733817203 -0.6707940858 C3 -0.0094750000 2 C6_0 C 0.1323652394 0.7900496202 -0.6706132891 C3 -0.1201610000 2 H7_0 H 0.0393635678 0.6736863657 -0.6767923225 H 0.1201610000 0 O0_0 O -0.0308203862 1.2314423636 -0.6894563427 O1 -0.3770620000 2 O1_0 O 0.0657609922 1.3466984840 -0.6794928379 O1 -0.3770620000 2 C5_0 C 0.1668889990 0.9335048792 -0.6675168716 C3 -0.1201610000 2 H4_0 H 0.1569211285 1.1867130468 -0.6665940517 H 0.1201610000 0 H6_0 H 0.1596823321 0.6795100547 -0.6678751812 H 0.1201610000 0 H5_0 H 0.2204274999 0.9335479164 -0.6620398575 H 0.1201610000 0 C7_1 C -0.0751818923 0.6393162669 -0.5716983149 C3 -0.1393062000 2 C2_1 C -0.0374436594 0.4991007873 -0.5722418552 C3 0.4659746000 2 C6_1 C -0.1434789177 0.6363590827 -0.5770481991 C3 -0.1201610000 2 H7_1 H -0.0506786837 0.7531781429 -0.5685395604 H 0.1201610000 0 N0_1 N 0.0302147521 0.4974746545 -0.5674243312 N -0.5066723000 2 C3_1 C -0.0734524801 0.3541480111 -0.5786919918 C3 -0.3694294000 2 C5_1 C -0.1777679045 0.4936356562 -0.5837579922 C3 -0.1201610000 2 H6_1 H -0.1711272337 0.7465765034 -0.5770262981 H 0.1201610000 0 C8_1 C 0.0753735804 0.6152147022 -0.5579735428 C3 0.4517458000 2 H0_1 H 0.0485402310 0.3841927468 -0.5709962946 H 0.3325750000 0 N1_1 N -0.0416875823 0.2032693249 -0.5789410053 N 0.6580224000 2 C4_1 C -0.1427690617 0.3541846135 -0.5848513840 C3 -0.0094750000 2 H5_1 H -0.2313863060 0.4940596268 -0.5886170478 H 0.1201610000 0 S0_1 S 0.0583907423 0.8071804877 -0.5414527661 S2 -0.0456008000 3 C9_1 C 0.1439678466 0.5928647195 -0.5589128209 C3 -0.4854364000 2 O0_1 O -0.0758141072 0.0812634808 -0.5826983003 O1 -0.3770620000 2 O1_1 O 0.0209850506 0.1961340066 -0.5747940978 O1 -0.3770620000 2 H4_1 H -0.1672969674 0.2415266079 -0.5913766556 H 0.1201610000 0 C11_1 C 0.1414527305 0.8567964004 -0.5339153537 C3 0.0995224000 2 C0_1 C 0.1738779900 0.4512496984 -0.5732330695 C2 0.5043514000 1 C10_1 C 0.1804196131 0.7312096833 -0.5448831015 C3 -0.1193350000 2 C1_1 C 0.1608265057 1.0187474229 -0.5178083820 C4 -0.1639421000 3 N2_1 N 0.1997869235 0.3352560446 -0.5855026105 N -0.4826460000 1 H8_1 H 0.2341207589 0.7356605699 -0.5433244165 H 0.1201610000 0 H1_1 H 0.2139900427 1.0228279541 -0.5080756256 H 0.0677642000 0 H2_1 H 0.1505788836 1.1062634205 -0.5468711480 H 0.0677642000 0 H3_1 H 0.1342813424 1.0545676635 -0.4854573968 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_179 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9932232887 _cell_length_b 8.3805354939 _cell_length_c 40.6959449607 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.6393061049 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4084478980 1.0152425960 -0.6512489245 S2 -0.0456008000 3 C8_0 C 0.4995326463 0.8827234434 -0.6432915062 C3 0.4517458000 2 C11_0 C 0.4541125831 1.0593021181 -0.6902996029 C3 0.0995224000 2 N0_0 N 0.5121271608 0.7961229240 -0.6151320329 N -0.5066723000 2 C9_0 C 0.5635610439 0.8742515995 -0.6703485506 C3 -0.4854364000 2 C1_0 C 0.4037246549 1.1746692831 -0.7116841349 C4 -0.1639421000 3 C10_0 C 0.5363013538 0.9752688620 -0.6967892643 C3 -0.1193350000 2 C2_0 C 0.4629596550 0.7940453229 -0.5856686617 C3 0.4659746000 2 H0_0 H 0.5715765534 0.7222490536 -0.6146912147 H 0.3325750000 0 C0_0 C 0.6466087165 0.7797435968 -0.6698765332 C2 0.5043514000 1 H1_0 H 0.3364487481 1.1248115256 -0.7205505224 H 0.0677642000 0 H2_0 H 0.4493791658 1.2059148519 -0.7329678195 H 0.0677642000 0 H3_0 H 0.3856064995 1.2851993093 -0.6985216368 H 0.0677642000 0 H8_0 H 0.5774284402 0.9854672543 -0.7197245586 H 0.1201610000 0 C3_0 C 0.4975359324 0.7009289597 -0.5588261765 C3 -0.3694294000 2 C7_0 C 0.3775530366 0.8808890060 -0.5797633363 C3 -0.1393062000 2 N2_0 N 0.7152574198 0.7003740254 -0.6682915103 N -0.4826460000 1 N1_0 N 0.5831015463 0.6075724909 -0.5611735351 N 0.6580224000 2 C4_0 C 0.4482081803 0.6987332599 -0.5283513649 C3 -0.0094750000 2 C6_0 C 0.3296830338 0.8762416008 -0.5496397028 C3 -0.1201610000 2 H7_0 H 0.3469972758 0.9521800595 -0.5991998742 H 0.1201610000 0 O0_0 O 0.6306977678 0.6028642625 -0.5880240219 O1 -0.3770620000 2 O1_0 O 0.6098293087 0.5322869929 -0.5365110347 O1 -0.3770620000 2 C5_0 C 0.3650410401 0.7850749969 -0.5236301117 C3 -0.1201610000 2 H4_0 H 0.4767783006 0.6266633430 -0.5086775082 H 0.1201610000 0 H6_0 H 0.2628405891 0.9421661909 -0.5465576727 H 0.1201610000 0 H5_0 H 0.3274769505 0.7809941126 -0.4999352958 H 0.1201610000 0 N2_1 N 0.4501603366 1.3325852843 -0.5863813698 N -0.4826460000 1 C0_1 C 0.5190193889 1.2533683752 -0.5854558051 C2 0.5043514000 1 C9_1 C 0.6018561563 1.1583406199 -0.5845830108 C3 -0.4854364000 2 C8_1 C 0.6687978229 1.1482036004 -0.6107674579 C3 0.4517458000 2 C10_1 C 0.6265158560 1.0594365547 -0.5575276117 C3 -0.1193350000 2 S0_1 S 0.7594839320 1.0174781615 -0.6011525451 S2 -0.0456008000 3 N0_1 N 0.6595805300 1.2327614404 -0.6393454737 N -0.5066723000 2 C11_1 C 0.7099487718 0.9766470844 -0.5624461696 C3 0.0995224000 2 H8_1 H 0.5824402048 1.0499128997 -0.5352346645 H 0.1201610000 0 C2_1 C 0.7116162359 1.2333111632 -0.6682486830 C3 0.4659746000 2 H0_1 H 0.6006695518 1.3076206762 -0.6407062881 H 0.3325750000 0 C1_1 C 0.7574367863 0.8657995238 -0.5392748464 C4 -0.1639421000 3 C3_1 C 0.6799946735 1.3267411243 -0.6954774489 C3 -0.3694294000 2 C7_1 C 0.7969500837 1.1450357897 -0.6732851516 C3 -0.1393062000 2 H1_1 H 0.7091691658 0.8439385413 -0.5181117769 H 0.0677642000 0 H2_1 H 0.7751779509 0.7509875365 -0.5508832686 H 0.0677642000 0 H3_1 H 0.8243336546 0.9161906430 -0.5301669405 H 0.0677642000 0 N1_1 N 0.5936566755 1.4187028585 -0.6942145000 N 0.6580224000 2 C4_1 C 0.7325731194 1.3298020594 -0.7253534821 C3 -0.0094750000 2 C6_1 C 0.8474829270 1.1493145323 -0.7029307193 C3 -0.1201610000 2 H7_1 H 0.8249552142 1.0725254214 -0.6535575829 H 0.1201610000 0 O0_1 O 0.5680010252 1.4904743690 -0.7193811998 O1 -0.3770620000 2 O1_1 O 0.5442074139 1.4251403585 -0.6677139419 O1 -0.3770620000 2 C5_1 C 0.8154937788 1.2418859300 -0.7292890766 C3 -0.1201610000 2 H4_1 H 0.7052912541 1.4032076016 -0.7450718815 H 0.1201610000 0 H6_1 H 0.9137803887 1.0816376037 -0.7056077197 H 0.1201610000 0 H5_1 H 0.8556008727 1.2424781722 -0.7525410807 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_180 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9495132213 _cell_length_b 7.2194683016 _cell_length_c 82.5961412061 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.9528315014 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4652117938 0.6557635375 -0.2956312006 S2 -0.0456008000 3 C8_0 C -0.3083485947 0.8715969392 -0.3005448015 C3 0.4517458000 2 C11_0 C -0.3416337791 0.6777234877 -0.2754148067 C3 0.0995224000 2 N0_0 N -0.3260981301 0.9587962232 -0.3152680633 N -0.5066723000 2 C9_0 C -0.1563050004 0.9549942498 -0.2868927213 C3 -0.4854364000 2 C1_0 C -0.4187950005 0.5311481300 -0.2633204854 C4 -0.1639421000 3 C10_0 C -0.1797183249 0.8426505290 -0.2727602964 C3 -0.1193350000 2 C2_0 C -0.4643244362 0.9076699436 -0.3299125359 C3 0.4659746000 2 H0_0 H -0.2245445871 1.0913287061 -0.3158115349 H 0.3325750000 0 C0_0 C 0.0035281495 1.1289645634 -0.2874345277 C2 0.5043514000 1 H1_0 H -0.2831510413 0.4015854197 -0.2658294720 H 0.0677642000 0 H2_0 H -0.6895723464 0.4973070868 -0.2634709708 H 0.0677642000 0 H3_0 H -0.3474188041 0.5805004248 -0.2511584223 H 0.0677642000 0 H8_0 H -0.0780410427 0.8840189003 -0.2609991769 H 0.1201610000 0 C3_0 C -0.4530979367 1.0332849140 -0.3433760240 C3 -0.3694294000 2 C7_0 C -0.6212320069 0.7344007814 -0.3327301655 C3 -0.1393062000 2 N2_0 N 0.1400448579 1.2728259259 -0.2880998339 N -0.4826460000 1 N1_0 N -0.2910780985 1.2107859008 -0.3424235975 N 0.6580224000 2 C4_0 C -0.5961513910 0.9843208982 -0.3584694976 C3 -0.0094750000 2 C6_0 C -0.7616929308 0.6891724923 -0.3476889781 C3 -0.1201610000 2 H7_0 H -0.6334094971 0.6324173052 -0.3230708684 H 0.1201610000 0 O0_0 O -0.1571718294 1.2638439266 -0.3291404799 O1 -0.3770620000 2 O1_0 O -0.2804940834 1.3100245975 -0.3547750974 O1 -0.3770620000 2 C5_0 C -0.7508546024 0.8145445286 -0.3606857704 C3 -0.1201610000 2 H4_0 H -0.5822681363 1.0834332935 -0.3683357222 H 0.1201610000 0 H6_0 H -0.8842406780 0.5548283308 -0.3492146571 H 0.1201610000 0 H5_0 H -0.8632634131 0.7798110910 -0.3724172624 H 0.1201610000 0 H5_1 H -0.3659385843 0.5532237682 -0.3789382536 H 0.1201610000 0 C5_1 C -0.2606446834 0.5181250065 -0.3906399076 C3 -0.1201610000 2 C4_1 C -0.1080324847 0.3480927013 -0.3927978207 C3 -0.0094750000 2 C6_1 C -0.2787929816 0.6432657768 -0.4036590914 C3 -0.1201610000 2 C3_1 C 0.0258233233 0.2987156111 -0.4078542737 C3 -0.3694294000 2 H4_1 H -0.0887169411 0.2491207033 -0.3829143834 H 0.1201610000 0 C7_1 C -0.1471943190 0.5976829888 -0.4185788338 C3 -0.1393062000 2 H6_1 H -0.4002113769 0.7776937523 -0.4021790106 H 0.1201610000 0 N1_1 N 0.1864161998 0.1209561613 -0.4087512936 N 0.6580224000 2 C2_1 C 0.0075187876 0.4242151806 -0.4213315202 C3 0.4659746000 2 H7_1 H -0.1650410130 0.6994095327 -0.4282635389 H 0.1201610000 0 O0_1 O 0.3115519117 0.0673352257 -0.4220065503 O1 -0.3770620000 2 O1_1 O 0.2044447437 0.0220350095 -0.3963789753 O1 -0.3770620000 2 N0_1 N 0.1371988489 0.3726404700 -0.4359308159 N -0.5066723000 2 C8_1 C 0.1498421738 0.4600760296 -0.4506278414 C3 0.4517458000 2 H0_1 H 0.2370041346 0.2396282189 -0.4353583810 H 0.3325750000 0 S0_1 S -0.0037898354 0.6771809515 -0.4555856833 S2 -0.0456008000 3 C9_1 C 0.2937187767 0.3759292364 -0.4642091474 C3 -0.4854364000 2 C11_1 C 0.1111193372 0.6553244427 -0.4757406850 C3 0.0995224000 2 C0_1 C 0.4556411382 0.2025048018 -0.4635198072 C2 0.5043514000 1 C10_1 C 0.2658118701 0.4886664254 -0.4783433878 C3 -0.1193350000 2 C1_1 C 0.0415297479 0.8059891497 -0.4876718287 C4 -0.1639421000 3 N2_1 N 0.5960691329 0.0597316458 -0.4626952202 N -0.4826460000 1 H8_1 H 0.3588991033 0.4455049312 -0.4900616801 H 0.1201610000 0 H1_1 H -0.2302494847 0.8365987829 -0.4887716496 H 0.0677642000 0 H2_1 H 0.1675871238 0.9353313459 -0.4840449506 H 0.0677642000 0 H3_1 H 0.1334020265 0.7645544103 -0.4996112038 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 14.6710688420 _cell_length_b 20.6259546341 _cell_length_c 3.8924668229 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2948965304 0.1328035105 0.0812979697 S2 -0.0456008000 3 C8_0 C 0.1809202005 0.1448373000 0.1680673714 C3 0.4517458000 2 C11_0 C 0.2765851639 0.0550516345 -0.0747744254 C3 0.0995224000 2 N0_0 N 0.1420339655 0.2003882908 0.2964774322 N -0.5066723000 2 C9_0 C 0.1303244999 0.0898528123 0.0729955693 C3 -0.4854364000 2 C1_0 C 0.3555783087 0.0158008258 -0.1975411211 C4 -0.1639421000 3 C10_0 C 0.1859730494 0.0391797427 -0.0638351282 C3 -0.1193350000 2 C2_0 C 0.1796218787 0.2543928423 0.4455970344 C3 0.4659746000 2 H0_0 H 0.0716630755 0.2038450046 0.2842972698 H 0.3325750000 0 C0_0 C 0.0349086836 0.0860745983 0.1132006489 C2 0.5043514000 1 H1_0 H 0.3315631586 -0.0321771685 -0.2774432874 H 0.0677642000 0 H2_0 H 0.4071942217 0.0088874639 0.0043636855 H 0.0677642000 0 H3_0 H 0.3901843041 0.0392452260 -0.4148433566 H 0.0677642000 0 H8_0 H 0.1578578645 -0.0069966453 -0.1491886979 H 0.1201610000 0 C3_0 C 0.1226686207 0.3071183703 0.5543748269 C3 -0.3694294000 2 C7_0 C 0.2741433594 0.2615131007 0.5038583938 C3 -0.1393062000 2 N2_0 N -0.0443598950 0.0841991433 0.1479160117 N -0.4826460000 1 N1_0 N 0.0261592239 0.3075784975 0.5050605797 N 0.6580224000 2 C4_0 C 0.1603952618 0.3621702325 0.7142453875 C3 -0.0094750000 2 C6_0 C 0.3096651351 0.3162909345 0.6585427988 C3 -0.1201610000 2 H7_0 H 0.3214894091 0.2235884227 0.4289528916 H 0.1201610000 0 O0_0 O -0.0192670198 0.3553471616 0.6020033374 O1 -0.3770620000 2 O1_0 O -0.0118040832 0.2593582391 0.3606678733 O1 -0.3770620000 2 C5_0 C 0.2530322600 0.3673248724 0.7658619438 C3 -0.1201610000 2 H4_0 H 0.1133205322 0.4000351050 0.7930705634 H 0.1201610000 0 H6_0 H 0.3829489368 0.3195669809 0.6981057302 H 0.1201610000 0 H5_0 H 0.2828420680 0.4096445860 0.8893003393 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_182 _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 30.7724830679 _cell_length_b 19.4232317877 _cell_length_c 3.9469488667 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5708117918 0.1581412121 0.3469265427 S2 -0.0456008000 3 C8_0 C -0.5204071205 0.1901710125 0.2370121184 C3 0.4517458000 2 C11_0 C -0.5593980108 0.0774411803 0.1778060749 C3 0.0995224000 2 N0_0 N -0.5036148920 0.2535175186 0.3168151081 N -0.5066723000 2 C9_0 C -0.4959866337 0.1398835082 0.0667259659 C3 -0.4854364000 2 C1_0 C -0.5920599314 0.0208128411 0.1924588194 C4 -0.1639421000 3 C10_0 C -0.5187012365 0.0760591830 0.0378989959 C3 -0.1193350000 2 C2_0 C -0.5215518943 0.3088424609 0.4803615261 C3 0.4659746000 2 H0_0 H -0.4705881521 0.2604030381 0.2767651323 H 0.3325750000 0 C0_0 C -0.4543633962 0.1535324505 -0.0650079421 C2 0.5043514000 1 H1_0 H -0.5998615049 0.0065417617 0.4548003095 H 0.0677642000 0 H2_0 H -0.5791056239 -0.0249650841 0.0645422301 H 0.0677642000 0 H3_0 H -0.6225906812 0.0360228406 0.0691270517 H 0.0677642000 0 H8_0 H -0.5052882377 0.0311168091 -0.0891473194 H 0.1201610000 0 C3_0 C -0.4944067786 0.3641571676 0.5943033367 C3 -0.3694294000 2 C7_0 C -0.5665398421 0.3148587024 0.5456776125 C3 -0.1393062000 2 N2_0 N -0.4202243558 0.1669980507 -0.1788919993 N -0.4826460000 1 N1_0 N -0.4482372497 0.3648583161 0.5432526190 N 0.6580224000 2 C4_0 C -0.5122834968 0.4209341769 0.7657788403 C3 -0.0094750000 2 C6_0 C -0.5834505848 0.3713713461 0.7133965991 C3 -0.1201610000 2 H7_0 H -0.5890265138 0.2759039346 0.4537219881 H 0.1201610000 0 O0_0 O -0.4307691141 0.3190451978 0.3606323377 O1 -0.3770620000 2 O1_0 O -0.4261860022 0.4111559040 0.6798174357 O1 -0.3770620000 2 C5_0 C -0.5564130338 0.4250859149 0.8253279918 C3 -0.1201610000 2 H4_0 H -0.4900774126 0.4610336697 0.8497029303 H 0.1201610000 0 H6_0 H -0.6183240028 0.3735790117 0.7587469616 H 0.1201610000 0 H5_0 H -0.5698271082 0.4693976223 0.9581413159 H 0.1201610000 0 N2_1 N -0.6619529977 0.1147868670 0.6923257446 N -0.4826460000 1 C0_1 C -0.6989426701 0.1185627597 0.7602758707 C2 0.5043514000 1 C9_1 C -0.7437167905 0.1220383527 0.8316257917 C3 -0.4854364000 2 C8_1 C -0.7698685002 0.1780885331 0.7372777240 C3 0.4517458000 2 C10_1 C -0.7680130191 0.0678463893 0.9853228705 C3 -0.1193350000 2 S0_1 S -0.8235275527 0.1617885280 0.8392339890 S2 -0.0456008000 3 N0_1 N -0.7528563731 0.2357242422 0.5860443456 N -0.5066723000 2 C11_1 C -0.8116286647 0.0808316947 1.0045386224 C3 0.0995224000 2 H8_1 H -0.7531614840 0.0204644626 1.0752226023 H 0.1201610000 0 C2_1 C -0.7715541059 0.2942055671 0.4582555165 C3 0.4659746000 2 H0_1 H -0.7193852194 0.2364601134 0.5525385138 H 0.3325750000 0 C1_1 C -0.8466779495 0.0351543713 1.1355735563 C4 -0.1639421000 3 C3_1 C -0.7447942562 0.3464080143 0.3064273617 C3 -0.3694294000 2 C7_1 C -0.8167398279 0.3070386496 0.4663459889 C3 -0.1393062000 2 H1_1 H -0.8321605055 -0.0065666773 1.2849374908 H 0.0677642000 0 H2_1 H -0.8698404367 0.0631588252 1.2960157928 H 0.0677642000 0 H3_1 H -0.8652313272 0.0118196897 0.9272406747 H 0.0677642000 0 N1_1 N -0.6984539393 0.3405884461 0.2806492756 N 0.6580224000 2 C4_1 C -0.7633848819 0.4067812784 0.1731741700 C3 -0.0094750000 2 C6_1 C -0.8341997705 0.3669895998 0.3353418023 C3 -0.1201610000 2 H7_1 H -0.8389312108 0.2700624268 0.5796658388 H 0.1201610000 0 O0_1 O -0.6773859731 0.3878779283 0.1430948591 O1 -0.3770620000 2 O1_1 O -0.6796215146 0.2876671727 0.3987085994 O1 -0.3770620000 2 C5_1 C -0.8076580624 0.4175757361 0.1871814548 C3 -0.1201610000 2 H4_1 H -0.7414698572 0.4443205923 0.0613428118 H 0.1201610000 0 H6_1 H -0.8692424425 0.3737071843 0.3497994567 H 0.1201610000 0 H5_1 H -0.8216881248 0.4645730602 0.0837024286 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_183 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1262951623 _cell_length_b 7.5612834433 _cell_length_c 12.2877224085 _cell_angle_alpha 89.9114382166 _cell_angle_beta 113.8549536626 _cell_angle_gamma 117.8795042514 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8277421353 0.1943054734 0.7881977628 S2 -0.0456008000 3 C8_0 C 0.6765669033 -0.0624406624 0.7815058391 C3 0.4517458000 2 C11_0 C 0.8022324451 0.1438651965 0.6426805984 C3 0.0995224000 2 N0_0 N 0.6206467367 -0.1428628024 0.8693314318 N -0.5066723000 2 C9_0 C 0.6093868586 -0.1828543132 0.6687314343 C3 -0.4854364000 2 C1_0 C 0.9066159444 0.3165382491 0.5910644845 C4 -0.1639421000 3 C10_0 C 0.6818826849 -0.0625769340 0.5908488551 C3 -0.1193350000 2 C2_0 C 0.6997009114 -0.0599771921 0.9905669981 C3 0.4659746000 2 H0_0 H 0.4943698820 -0.2913781204 0.8427748036 H 0.3325750000 0 C0_0 C 0.4925782545 -0.3993317075 0.6402349311 C2 0.5043514000 1 H1_0 H 1.0773134123 0.4020340509 0.6468886169 H 0.0677642000 0 H2_0 H 0.8510707514 0.4257643862 0.5838173607 H 0.0677642000 0 H3_0 H 0.8715758331 0.2545387812 0.4987734306 H 0.0677642000 0 H8_0 H 0.6481638505 -0.1308785775 0.5010512632 H 0.1201610000 0 C3_0 C 0.5969716722 -0.1711029980 1.0604040052 C3 -0.3694294000 2 C7_0 C 0.8831670782 0.1339357103 1.0532360712 C3 -0.1393062000 2 N2_0 N 0.3970306922 -0.5795554952 0.6181346065 N -0.4826460000 1 N1_0 N 0.4044147310 -0.3645060420 1.0066658548 N 0.6580224000 2 C4_0 C 0.6818257434 -0.0931766849 1.1863406952 C3 -0.0094750000 2 C6_0 C 0.9613090804 0.2097676607 1.1766463923 C3 -0.1201610000 2 H7_0 H 0.9698620964 0.2252521442 1.0060584138 H 0.1201610000 0 O0_0 O 0.3298155704 -0.4504526569 0.8956993035 O1 -0.3770620000 2 O1_0 O 0.3125100170 -0.4452151621 1.0689867658 O1 -0.3770620000 2 C5_0 C 0.8628853180 0.0959327572 1.2446946835 C3 -0.1201610000 2 H4_0 H 0.6024766807 -0.1876497379 1.2359785362 H 0.1201610000 0 H6_0 H 1.1044571789 0.3594256067 1.2207691228 H 0.1201610000 0 H5_0 H 0.9304499380 0.1540051545 1.3426918420 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_184 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1724182051 _cell_length_b 8.7427385432 _cell_length_c 20.3565240906 _cell_angle_alpha 96.5311825977 _cell_angle_beta 97.4006672146 _cell_angle_gamma 122.4568720399 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8030568260 0.6260488440 0.9425875642 S2 -0.0456008000 3 C8_0 C 0.6342219177 0.6780287454 0.9590956498 C3 0.4517458000 2 C11_0 C 0.6521128109 0.4802231331 0.8644558210 C3 0.0995224000 2 N0_0 N 0.6548766503 0.7947735895 1.0153655058 N -0.5066723000 2 C9_0 C 0.4646038422 0.5824056768 0.9053459990 C3 -0.4854364000 2 C1_0 C 0.7199904757 0.3870526183 0.8205526250 C4 -0.1639421000 3 C10_0 C 0.4780636110 0.4711320510 0.8520097928 C3 -0.1193350000 2 C2_0 C 0.8012547810 0.8929940480 1.0735936332 C3 0.4659746000 2 H0_0 H 0.5392210675 0.8121378579 1.0164621297 H 0.3325750000 0 C0_0 C 0.2995957800 0.5937076719 0.9066409619 C2 0.5043514000 1 H1_0 H 0.8561290467 0.4900378920 0.8059814889 H 0.0677642000 0 H2_0 H 0.6023150730 0.2974482868 0.7747786146 H 0.0677642000 0 H3_0 H 0.7560861142 0.3024083815 0.8469177961 H 0.0677642000 0 H8_0 H 0.3611271874 0.3853336954 0.8062622731 H 0.1201610000 0 C3_0 C 0.7784820313 0.9964740181 1.1274236126 C3 -0.3694294000 2 C7_0 C 0.9789613698 0.8983623596 1.0848327680 C3 -0.1393062000 2 N2_0 N 0.1639688853 0.6046639521 0.9097629065 N -0.4826460000 1 N1_0 N 0.6041192971 0.9992031645 1.1243183914 N 0.6580224000 2 C4_0 C 0.9279923426 1.0988264312 1.1872579640 C3 -0.0094750000 2 C6_0 C 1.1244303602 1.0001243152 1.1442009793 C3 -0.1201610000 2 H7_0 H 1.0055950852 0.8229087825 1.0462127070 H 0.1201610000 0 O0_0 O 0.5887128939 1.0814901119 1.1749784225 O1 -0.3770620000 2 O1_0 O 0.4676840743 0.9176059330 1.0705157863 O1 -0.3770620000 2 C5_0 C 1.1001816736 1.1020881924 1.1959349416 C3 -0.1201610000 2 H4_0 H 0.9016207319 1.1735542555 1.2262113063 H 0.1201610000 0 H6_0 H 1.2605500294 1.0028190477 1.1497411424 H 0.1201610000 0 H5_0 H 1.2156618459 1.1831862895 1.2423032101 H 0.1201610000 0 H2_1 H 0.5107504353 0.5155720975 0.7043187586 H 0.0677642000 0 C1_1 C 0.4688278868 0.4894319669 0.6488249277 C4 -0.1639421000 3 C11_1 C 0.4090464967 0.6145355385 0.6294073624 C3 0.0995224000 2 H1_1 H 0.3476241757 0.3424886185 0.6306243370 H 0.0677642000 0 H3_1 H 0.5962208245 0.5121653089 0.6282237258 H 0.0677642000 0 S0_1 S 0.3350539862 0.6062787988 0.5443181060 S2 -0.0456008000 3 C10_1 C 0.4012445222 0.7444626627 0.6704907632 C3 -0.1193350000 2 C8_1 C 0.2970259054 0.7813542043 0.5632717412 C3 0.4517458000 2 C9_1 C 0.3373313117 0.8402951608 0.6339213861 C3 -0.4854364000 2 H8_1 H 0.4378808342 0.7722437727 0.7256485479 H 0.1201610000 0 N0_1 N 0.2444159271 0.8614150569 0.5182655909 N -0.5066723000 2 C0_1 C 0.3178510972 0.9800322344 0.6651312579 C2 0.5043514000 1 C2_1 C 0.1868970575 0.8177828590 0.4489111685 C3 0.4659746000 2 H0_1 H 0.2478159839 0.9775481981 0.5386012420 H 0.3325750000 0 N2_1 N 0.3014395041 1.0955232791 0.6918220372 N -0.4826460000 1 C3_1 C 0.1504814305 0.9337196149 0.4136724150 C3 -0.3694294000 2 C7_1 C 0.1588748235 0.6594446946 0.4084324953 C3 -0.1393062000 2 N1_1 N 0.1707314598 1.0975415893 0.4481178010 N 0.6580224000 2 C4_1 C 0.0911975488 0.8899775481 0.3425094473 C3 -0.0094750000 2 C6_1 C 0.1007203442 0.6196526390 0.3383772171 C3 -0.1201610000 2 H7_1 H 0.1780067360 0.5631988321 0.4322720561 H 0.1201610000 0 O0_1 O 0.2206176801 1.1421230251 0.5125352034 O1 -0.3770620000 2 O1_1 O 0.1398571559 1.1938084109 0.4146253514 O1 -0.3770620000 2 C5_1 C 0.0671020215 0.7350212188 0.3046267535 C3 -0.1201610000 2 H4_1 H 0.0616978380 0.9801580490 0.3185718903 H 0.1201610000 0 H6_1 H 0.0797438030 0.4951262999 0.3094939094 H 0.1201610000 0 H5_1 H 0.0213944893 0.7027856147 0.2494791636 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_185 _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 7.2541685670 _cell_length_b 3.9609702683 _cell_length_c 40.8310645138 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.4617233076 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5048451604 0.9285855938 0.1605660238 S2 -0.0456008000 3 C8_0 C -0.7193934107 1.0822541228 0.1508265309 C3 0.4517458000 2 C11_0 C -0.5283935317 1.0588678378 0.2011331916 C3 0.0995224000 2 N0_0 N -0.8047750020 1.0590413682 0.1213909368 N -0.5066723000 2 C9_0 C -0.8039320260 1.2381187655 0.1782356113 C3 -0.4854364000 2 C1_0 C -0.3805521777 0.9931094464 0.2249493566 C4 -0.1639421000 3 C10_0 C -0.6933303307 1.2199634617 0.2065572378 C3 -0.1193350000 2 C2_0 C -0.7513251153 0.9202562744 0.0919143112 C3 0.4659746000 2 H0_0 H -0.9371640136 1.1578682536 0.1204527748 H 0.3325750000 0 C0_0 C -0.9759467745 1.4008319666 0.1768524922 C2 0.5043514000 1 H1_0 H -0.3563180783 0.7218430809 0.2282544188 H 0.0677642000 0 H2_0 H -0.4208046143 1.1031643557 0.2487378118 H 0.0677642000 0 H3_0 H -0.2495009200 1.1057328805 0.2164600129 H 0.0677642000 0 H8_0 H -0.7347150965 1.3287548029 0.2300836193 H 0.1201610000 0 C3_0 C -0.8744129967 0.9288518910 0.0649585741 C3 -0.3694294000 2 C7_0 C -0.5779428597 0.7653856173 0.0861089933 C3 -0.1393062000 2 N2_0 N -1.1178700057 1.5400139510 0.1749932033 N -0.4826460000 1 N1_0 N -1.0517719744 1.0888599639 0.0669872344 N 0.6580224000 2 C4_0 C -0.8228619703 0.7858426979 0.0345775226 C3 -0.0094750000 2 C6_0 C -0.5302092903 0.6245289245 0.0560126911 C3 -0.1201610000 2 H7_0 H -0.4778696118 0.7551113991 0.1054359455 H 0.1201610000 0 O0_0 O -1.1484240534 1.0984629933 0.0421809304 O1 -0.3770620000 2 O1_0 O -1.1071605754 1.2219323566 0.0937482969 O1 -0.3770620000 2 C5_0 C -0.6530018710 0.6333138180 0.0299825222 C3 -0.1201610000 2 H4_0 H -0.9200049603 0.7980342924 0.0148127906 H 0.1201610000 0 H6_0 H -0.3958568530 0.5036135311 0.0528582574 H 0.1201610000 0 H5_0 H -0.6162210742 0.5210865226 0.0063686371 H 0.1201610000 0 H4_1 H -0.7227818067 0.7804970374 0.2665681310 H 0.1201610000 0 C4_1 C -0.8276103960 0.7865818912 0.2861039634 C3 -0.0094750000 2 C3_1 C -0.7843651359 0.6400167135 0.3163028789 C3 -0.3694294000 2 C5_1 C -0.9973597576 0.9344937304 0.2816350971 C3 -0.1201610000 2 N1_1 N -0.6068200495 0.4825216938 0.3180511599 N 0.6580224000 2 C2_1 C -0.9154598944 0.6423915721 0.3432606427 C3 0.4659746000 2 C6_1 C -1.1278085996 0.9375653335 0.3077085298 C3 -0.1201610000 2 H5_1 H -1.0293145426 1.0473122798 0.2581541554 H 0.1201610000 0 O0_1 O -0.5031259301 0.4785886834 0.2931865199 O1 -0.3770620000 2 O1_1 O -0.5587433618 0.3459310275 0.3446101709 O1 -0.3770620000 2 N0_1 N -0.8700156639 0.5007796090 0.3725630544 N -0.5066723000 2 C7_1 C -1.0879895957 0.7947763473 0.3376489399 C3 -0.1393062000 2 H6_1 H -1.2618408773 1.0561516563 0.3047043703 H 0.1201610000 0 C8_1 C -0.9639265151 0.4737102386 0.4020043608 C3 0.4517458000 2 H0_1 H -0.7368508188 0.4042726781 0.3714895588 H 0.3325750000 0 H7_1 H -1.1938888357 0.8008973107 0.3569922241 H 0.1201610000 0 S0_1 S -1.1820433260 0.6235287737 0.4118654360 S2 -0.0456008000 3 C9_1 C -0.8869202432 0.3167856865 0.4292906351 C3 -0.4854364000 2 C11_1 C -1.1700673247 0.4897741054 0.4523024600 C3 0.0995224000 2 C0_1 C -0.7141997426 0.1550929958 0.4277477618 C2 0.5043514000 1 C10_1 C -1.0060220747 0.3311575159 0.4576455201 C3 -0.1193350000 2 C1_1 C -1.3247372881 0.5542521065 0.4762261381 C4 -0.1639421000 3 N2_1 N -0.5717466000 0.0158475654 0.4258404891 N -0.4826460000 1 H8_1 H -0.9709915857 0.2227089790 0.4811432652 H 0.1201610000 0 H1_1 H -1.2969394580 0.4279255772 0.4995161550 H 0.0677642000 0 H2_1 H -1.4558712095 0.4593767823 0.4671438841 H 0.0677642000 0 H3_1 H -1.3428660751 0.8253866826 0.4809531811 H 0.0677642000 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 82.0164527650 _cell_length_b 3.8776324302 _cell_length_c 15.0349757977 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.1984628809 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2941510887 0.5718635588 -0.1108386219 S2 -0.0456008000 3 C8_0 C -0.2989045090 0.4480525381 -0.2133418337 C3 0.4517458000 2 C11_0 C -0.2737239144 0.4317021418 -0.1409960658 C3 0.0995224000 2 N0_0 N -0.3136430058 0.4906457442 -0.2423981219 N -0.5066723000 2 C9_0 C -0.2850211047 0.2963814122 -0.2683411946 C3 -0.4854364000 2 C1_0 C -0.2619313598 0.4672113154 -0.0772689179 C4 -0.1639421000 3 C10_0 C -0.2708367657 0.2917252908 -0.2260447499 C3 -0.1193350000 2 C2_0 C -0.3284707588 0.6333229878 -0.2021759959 C3 0.4659746000 2 H0_0 H -0.3139400350 0.4127664634 -0.3081649027 H 0.3325750000 0 C0_0 C -0.2856477017 0.1583770071 -0.3541753945 C2 0.5043514000 1 H1_0 H -0.2501107706 0.3425748353 -0.1063203125 H 0.0677642000 0 H2_0 H -0.2669474093 0.3451352239 -0.0119759110 H 0.0677642000 0 H3_0 H -0.2594583177 0.7385892923 -0.0636337405 H 0.0677642000 0 H8_0 H -0.2589446983 0.1828327542 -0.2576910716 H 0.1201610000 0 C3_0 C -0.3416239129 0.6671603702 -0.2524929488 C3 -0.3694294000 2 C7_0 C -0.3317507474 0.7526703452 -0.1117849246 C3 -0.1393062000 2 N2_0 N -0.2866088226 0.0398182085 -0.4247195830 N -0.4826460000 1 N1_0 N -0.3402821751 0.5449221402 -0.3436533889 N 0.6580224000 2 C4_0 C -0.3568361082 0.8184899218 -0.2129863569 C3 -0.0094750000 2 C6_0 C -0.3468294710 0.9007088136 -0.0742562244 C3 -0.1201610000 2 H7_0 H -0.3225216636 0.7237158879 -0.0689747267 H 0.1201610000 0 O0_0 O -0.3271570385 0.3918717549 -0.3818573507 O1 -0.3770620000 2 O1_0 O -0.3521772434 0.5877079420 -0.3834308435 O1 -0.3770620000 2 C5_0 C -0.3595170137 0.9358124696 -0.1247677924 C3 -0.1201610000 2 H4_0 H -0.3663584269 0.8390134662 -0.2542543755 H 0.1201610000 0 H6_0 H -0.3487410592 0.9893747606 -0.0043521955 H 0.1201610000 0 H5_0 H -0.3713451858 1.0526432777 -0.0948123227 H 0.1201610000 0 H2_1 H -0.3750083294 0.8176690545 0.1043372515 H 0.0677642000 0 C1_1 C -0.3868071772 0.9399703326 0.0980891453 C4 -0.1639421000 3 C11_1 C -0.3987306789 0.9074942799 0.1855237932 C3 0.0995224000 2 H1_1 H -0.3917292059 0.8140369400 0.0432087689 H 0.0677642000 0 H3_1 H -0.3843756549 1.2111877225 0.0790655286 H 0.0677642000 0 S0_1 S -0.4190360548 1.0536781843 0.1959005178 S2 -0.0456008000 3 C10_1 C -0.3961188262 0.7675686133 0.2652278649 C3 -0.1193350000 2 C8_1 C -0.4240796332 0.9345167327 0.3083545012 C3 0.4517458000 2 C9_1 C -0.4103696326 0.7798943622 0.3360882234 C3 -0.4854364000 2 H8_1 H -0.3844179184 0.6515283745 0.2734384794 H 0.1201610000 0 N0_1 N -0.4389354598 0.9800395876 0.3663090998 N -0.5066723000 2 C0_1 C -0.4110981288 0.6489504236 0.4239753326 C2 0.5043514000 1 C2_1 C -0.4536930303 1.1210726976 0.3544238925 C3 0.4659746000 2 H0_1 H -0.4395881782 0.8967995673 0.4325106110 H 0.3325750000 0 N2_1 N -0.4120547426 0.5382761506 0.4973181441 N -0.4826460000 1 C3_1 C -0.4673251017 1.1424806945 0.4295413028 C3 -0.3694294000 2 C7_1 C -0.4564617760 1.2503619056 0.2706533529 C3 -0.1393062000 2 N1_1 N -0.4664235326 1.0184243400 0.5184485106 N 0.6580224000 2 C4_1 C -0.4825875011 1.2835398364 0.4184445999 C3 -0.0094750000 2 C6_1 C -0.4715460292 1.3933812105 0.2617558086 C3 -0.1201610000 2 H7_1 H -0.4467673047 1.2356837791 0.2105932159 H 0.1201610000 0 O0_1 O -0.4785964017 1.0580689103 0.5811673826 O1 -0.3770620000 2 O1_1 O -0.4533432826 0.8681465664 0.5316184508 O1 -0.3770620000 2 C5_1 C -0.4848013760 1.4105359638 0.3357927495 C3 -0.1201610000 2 H4_1 H -0.4925852944 1.2847615603 0.4770937464 H 0.1201610000 0 H6_1 H -0.4729924709 1.4899053974 0.1956425512 H 0.1201610000 0 H5_1 H -0.4967010181 1.5210942783 0.3290487686 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 3.8880475279 _cell_length_b 7.7641537646 _cell_length_c 20.2191970067 _cell_angle_alpha 100.9396551367 _cell_angle_beta 100.0135145410 _cell_angle_gamma 82.0930283823 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7179803410 0.1032475374 0.8228249039 S2 -0.0456008000 3 C8_0 C 0.8447199192 -0.1202396013 0.8027816398 C3 0.4517458000 2 C11_0 C 0.9562935919 0.1180037425 0.9045546807 C3 0.0995224000 2 N0_0 N 0.7447867442 -0.2312149113 0.7432514069 N -0.5066723000 2 C9_0 C 1.0719180560 -0.1797952092 0.8578055184 C3 -0.4854364000 2 C1_0 C 0.9618439187 0.2893530667 0.9525050835 C4 -0.1639421000 3 C10_0 C 1.1291377616 -0.0424539712 0.9151063257 C3 -0.1193350000 2 C2_0 C 0.5235057753 -0.2034836693 0.6847125491 C3 0.4659746000 2 H0_0 H 0.8456667536 -0.3629139498 0.7404270606 H 0.3325750000 0 C0_0 C 1.2315385498 -0.3544137589 0.8550943061 C2 0.5043514000 1 H1_0 H 1.0588648828 0.3890813873 0.9306310462 H 0.0677642000 0 H2_0 H 1.1341890610 0.2704880799 1.0002815020 H 0.0677642000 0 H3_0 H 0.6992022154 0.3430128500 0.9645082520 H 0.0677642000 0 H8_0 H 1.2952015046 -0.0637794073 0.9625839034 H 0.1201610000 0 C3_0 C 0.4590321314 -0.3487013568 0.6301702016 C3 -0.3694294000 2 C7_0 C 0.3486339414 -0.0366059748 0.6742531152 C3 -0.1393062000 2 N2_0 N 1.3686705095 -0.4992621582 0.8521381319 N -0.4826460000 1 N1_0 N 0.6169827171 -0.5258717013 0.6335288089 N 0.6580224000 2 C4_0 C 0.2370965689 -0.3223033190 0.5694454306 C3 -0.0094750000 2 C6_0 C 0.1260534759 -0.0143313492 0.6143652211 C3 -0.1201610000 2 H7_0 H 0.3865914342 0.0787813331 0.7135685830 H 0.1201610000 0 O0_0 O 0.8356432227 -0.5567389204 0.6853844202 O1 -0.3770620000 2 O1_0 O 0.5381183156 -0.6464552198 0.5850684922 O1 -0.3770620000 2 C5_0 C 0.0699041315 -0.1574560866 0.5611063962 C3 -0.1201610000 2 H4_0 H 0.2051915827 -0.4360164513 0.5292395526 H 0.1201610000 0 H6_0 H -0.0067370949 0.1167220657 0.6093347377 H 0.1201610000 0 H5_0 H -0.1046178362 -0.1405108748 0.5139655194 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_188 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.7463930937 _cell_length_b 3.8490235679 _cell_length_c 15.2498837554 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.7376467412 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4178544123 0.0583451200 -0.0394001696 S2 -0.0456008000 3 C8_0 C -0.4231389239 -0.0524511800 0.0720483417 C3 0.4517458000 2 C11_0 C -0.3974507999 -0.0786055598 -0.0454246948 C3 0.0995224000 2 N0_0 N -0.4381555134 0.0145095792 0.1260485728 N -0.5066723000 2 C9_0 C -0.4093899203 -0.1917615652 0.1029512108 C3 -0.4854364000 2 C1_0 C -0.3854784939 -0.0657933439 -0.1314125109 C4 -0.1639421000 3 C10_0 C -0.3948739343 -0.2026957923 0.0351118709 C3 -0.1193350000 2 C2_0 C -0.4533333895 0.0816389097 0.1027544684 C3 0.4659746000 2 H0_0 H -0.4383184503 0.0473813675 0.1934697938 H 0.3325750000 0 C0_0 C -0.4100809535 -0.3160184320 0.1904269141 C2 0.5043514000 1 H1_0 H -0.3905690014 -0.2008656479 -0.1840438051 H 0.0677642000 0 H2_0 H -0.3737798794 -0.1917841953 -0.1234939234 H 0.0677642000 0 H3_0 H -0.3827093126 0.2019080583 -0.1542440231 H 0.0677642000 0 H8_0 H -0.3830615108 -0.3089908441 0.0457642529 H 0.1201610000 0 C3_0 C -0.4666597616 0.2271830228 0.1658408703 C3 -0.3694294000 2 C7_0 C -0.4566096730 0.0098567288 0.0167043536 C3 -0.1393062000 2 N2_0 N -0.4106120612 -0.4259866708 0.2625199387 N -0.4826460000 1 N1_0 N -0.4650111885 0.3089044244 0.2557927603 N 0.6580224000 2 C4_0 C -0.4820788801 0.2992012560 0.1413750000 C3 -0.0094750000 2 C6_0 C -0.4719440626 0.0799016263 -0.0057354662 C3 -0.1201610000 2 H7_0 H -0.4471504794 -0.1138927387 -0.0326589961 H 0.1201610000 0 O0_0 O -0.4763593128 0.4727403650 0.3041568652 O1 -0.3770620000 2 O1_0 O -0.4521141054 0.2120929027 0.2841576881 O1 -0.3770620000 2 C5_0 C -0.4847966371 0.2266634639 0.0565677698 C3 -0.1201610000 2 H4_0 H -0.4918133631 0.4136289807 0.1906068770 H 0.1201610000 0 H6_0 H -0.4738767100 0.0165601816 -0.0727145353 H 0.1201610000 0 H5_0 H -0.4968935618 0.2806314713 0.0392990703 H 0.1201610000 0 H8_1 H -0.3650326416 0.1812609697 -0.0113345530 H 0.1201610000 0 C10_1 C -0.3531391915 0.2879223366 -0.0021604260 C3 -0.1193350000 2 C9_1 C -0.3388509757 0.2985995162 -0.0712309835 C3 -0.4854364000 2 C11_1 C -0.3503471389 0.4189012232 0.0772725454 C3 0.0995224000 2 C0_1 C -0.3382214170 0.1710259156 -0.1582569525 C2 0.5043514000 1 C8_1 C -0.3249853428 0.4456312715 -0.0425419380 C3 0.4517458000 2 S0_1 S -0.3299115919 0.5590139241 0.0686459336 S2 -0.0456008000 3 C1_1 C -0.3621840533 0.4437130975 0.1635019831 C4 -0.1639421000 3 N2_1 N -0.3373720713 0.0611288539 -0.2306061718 N -0.4826460000 1 N0_1 N -0.3101342052 0.4944491327 -0.0990545600 N -0.5066723000 2 H1_1 H -0.3647374366 0.7145387763 0.1841921831 H 0.0677642000 0 H2_1 H -0.3571222169 0.3138570356 0.2169778614 H 0.0677642000 0 H3_1 H -0.3739938158 0.3191854674 0.1570026172 H 0.0677642000 0 C2_1 C -0.2953309412 0.6331995954 -0.0857455552 C3 0.4659746000 2 H0_1 H -0.3097417631 0.4297423303 -0.1654565398 H 0.3325750000 0 C3_1 C -0.2821040349 0.6870274029 -0.1601115542 C3 -0.3694294000 2 C7_1 C -0.2921752774 0.7292607300 -0.0009150064 C3 -0.1393062000 2 N1_1 N -0.2833081866 0.5875514376 -0.2493985135 N 0.6580224000 2 C4_1 C -0.2669964239 0.8370529163 -0.1478355216 C3 -0.0094750000 2 C6_1 C -0.2771728952 0.8753266736 0.0096087689 C3 -0.1201610000 2 H7_1 H -0.3014050931 0.6817403550 0.0585833054 H 0.1201610000 0 O0_1 O -0.2962434642 0.4327492550 -0.2640860227 O1 -0.3770620000 2 O1_1 O -0.2714738894 0.6516911126 -0.3110709537 O1 -0.3770620000 2 C5_1 C -0.2644768688 0.9325288102 -0.0640593682 C3 -0.1201610000 2 H4_1 H -0.2573295023 0.8741137326 -0.2059575974 H 0.1201610000 0 H6_1 H -0.2753422707 0.9440911132 0.0764846478 H 0.1201610000 0 H5_1 H -0.2526615681 1.0469447029 -0.0561548273 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_189 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.8810883372 _cell_length_b 3.8740031845 _cell_length_c 29.7559074554 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.6871765850 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6787811462 0.5767369798 0.4271245569 S2 -0.0456008000 3 C8_0 C -0.6997197555 0.7257630260 0.4769605331 C3 0.4517458000 2 C11_0 C -0.5960140087 0.6585821447 0.4473550439 C3 0.0995224000 2 N0_0 N -0.7609558149 0.7433181522 0.4867767928 N -0.5066723000 2 C9_0 C -0.6438723752 0.8395907226 0.5079857386 C3 -0.4854364000 2 C1_0 C -0.5467424802 0.5845842885 0.4187281179 C4 -0.1639421000 3 C10_0 C -0.5856100063 0.7958549380 0.4905676870 C3 -0.1193350000 2 C2_0 C -0.8210530041 0.6388140254 0.4631208332 C3 0.4659746000 2 H0_0 H -0.7645290662 0.8551870231 0.5179076331 H 0.3325750000 0 C0_0 C -0.6462137723 0.9911108970 0.5505737574 C2 0.5043514000 1 H1_0 H -0.5452635994 0.3092880197 0.4103285067 H 0.0677642000 0 H2_0 H -0.4980072756 0.6629321851 0.4372784336 H 0.0677642000 0 H3_0 H -0.5581536076 0.7240298735 0.3859352952 H 0.0677642000 0 H8_0 H -0.5374977015 0.8637317197 0.5101006892 H 0.1201610000 0 C3_0 C -0.8780155587 0.6974979716 0.4822009492 C3 -0.3694294000 2 C7_0 C -0.8308783671 0.4714662907 0.4200765449 C3 -0.1393062000 2 N2_0 N -0.6484581085 1.1240984546 0.5856018507 N -0.4826460000 1 N1_0 N -0.8753100064 0.8672153923 0.5254287434 N 0.6580224000 2 C4_0 C -0.9401705126 0.5935204178 0.4584877720 C3 -0.0094750000 2 C6_0 C -0.8924785805 0.3668680489 0.3975595790 C3 -0.1201610000 2 H7_0 H -0.7896260631 0.4190095389 0.4039192138 H 0.1201610000 0 O0_0 O -0.8207604861 0.9735261973 0.5481830154 O1 -0.3770620000 2 O1_0 O -0.9267612893 0.9100659858 0.5398931947 O1 -0.3770620000 2 C5_0 C -0.9476356188 0.4270346659 0.4167254527 C3 -0.1201610000 2 H4_0 H -0.9820622911 0.6507661743 0.4736920537 H 0.1201610000 0 H6_0 H -0.8973849151 0.2329619390 0.3648097206 H 0.1201610000 0 H5_0 H -0.9959373830 0.3410261408 0.3993340155 H 0.1201610000 0 N2_1 N -0.6449582777 0.1883194114 0.3397986239 N -0.4826460000 1 C0_1 C -0.6413638976 0.0861074032 0.3033343175 C2 0.5043514000 1 C9_1 C -0.6389747644 -0.0338388119 0.2590794878 C3 -0.4854364000 2 C8_1 C -0.6936992407 -0.1757202813 0.2295599193 C3 0.4517458000 2 C10_1 C -0.5830681332 -0.0163879339 0.2384172331 C3 -0.1193350000 2 S0_1 S -0.6746801516 -0.2792070348 0.1773422677 S2 -0.0456008000 3 N0_1 N -0.7526026533 -0.2170855817 0.2425452217 N -0.5066723000 2 C11_1 C -0.5942975466 -0.1390111441 0.1943912374 C3 0.0995224000 2 H8_1 H -0.5362884612 0.0891003842 0.2557198756 H 0.1201610000 0 C2_1 C -0.8116899470 -0.3424191868 0.2198236194 C3 0.4659746000 2 H0_1 H -0.7552823565 -0.1319281515 0.2752042413 H 0.3325750000 0 C1_1 C -0.5478792216 -0.1539258783 0.1624145236 C4 -0.1639421000 3 C3_1 C -0.8672103114 -0.3336692557 0.2414751260 C3 -0.3694294000 2 C7_1 C -0.8220211084 -0.4814472555 0.1750023371 C3 -0.1393062000 2 H1_1 H -0.5677653656 -0.0162970556 0.1303514875 H 0.0677642000 0 H2_1 H -0.5013532379 -0.0333459273 0.1786865365 H 0.0677642000 0 H3_1 H -0.5379811579 -0.4202933871 0.1531542752 H 0.0677642000 0 N1_1 N -0.8648326574 -0.1817711534 0.2857857063 N 0.6580224000 2 C4_1 C -0.9280820030 -0.4635869738 0.2188991458 C3 -0.0094750000 2 C6_1 C -0.8825460223 -0.6065735764 0.1533112786 C3 -0.1201610000 2 H7_1 H -0.7821417587 -0.4919992312 0.1565361663 H 0.1201610000 0 O0_1 O -0.8110435805 -0.0673553090 0.3085079553 O1 -0.3770620000 2 O1_1 O -0.9161790726 -0.1600776232 0.3009580499 O1 -0.3770620000 2 C5_1 C -0.9360780151 -0.6004178860 0.1752802942 C3 -0.1201610000 2 H4_1 H -0.9687569221 -0.4523709645 0.2365718819 H 0.1201610000 0 H6_1 H -0.8881023007 -0.7061662094 0.1184840082 H 0.1201610000 0 H5_1 H -0.9835660930 -0.7005690431 0.1584309078 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 40.1602646563 _cell_length_b 3.8908027500 _cell_length_c 15.0991389124 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.7186399702 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6587748588 0.1662363949 -0.5071866211 S2 -0.0456008000 3 C8_0 C -0.6496334132 0.3030585391 -0.4007597211 C3 0.4517458000 2 C11_0 C -0.7001786308 0.2917984811 -0.5002004172 C3 0.0995224000 2 N0_0 N -0.6200215735 0.2686177083 -0.3554535798 N -0.5066723000 2 C9_0 C -0.6779306429 0.4496522291 -0.3621864877 C3 -0.4854364000 2 C1_0 C -0.7236046425 0.2378039651 -0.5761253786 C4 -0.1639421000 3 C10_0 C -0.7064221217 0.4370651130 -0.4195943295 C3 -0.1193350000 2 C2_0 C -0.5902284752 0.1263160060 -0.3792104065 C3 0.4659746000 2 H0_0 H -0.6198022200 0.3406545003 -0.2893009384 H 0.3325750000 0 C0_0 C -0.6772676533 0.5977031593 -0.2771429415 C2 0.5043514000 1 H1_0 H -0.7480922919 0.3423585116 -0.5596125289 H 0.0677642000 0 H2_0 H -0.7265661499 -0.0368262043 -0.5910485412 H 0.0677642000 0 H3_0 H -0.7143899341 0.3627268732 -0.6362845163 H 0.0677642000 0 H8_0 H -0.7307430175 0.5352629028 -0.4014571476 H 0.1201610000 0 C3_0 C -0.5643524093 0.0770909380 -0.3140004280 C3 -0.3694294000 2 C7_0 C -0.5831912870 0.0218544642 -0.4666047256 C3 -0.1393062000 2 N2_0 N -0.6760307153 0.7261657737 -0.2069480131 N -0.4826460000 1 N1_0 N -0.5674442929 0.1860551891 -0.2237721101 N 0.6580224000 2 C4_0 C -0.5340457891 -0.0781922987 -0.3369074295 C3 -0.0094750000 2 C6_0 C -0.5531418218 -0.1298407971 -0.4876530060 C3 -0.1201610000 2 H7_0 H -0.6010299443 0.0681439865 -0.5200463297 H 0.1201610000 0 O0_0 O -0.5442286118 0.1263937099 -0.1702405949 O1 -0.3770620000 2 O1_0 O -0.5934306412 0.3448136830 -0.2000700043 O1 -0.3770620000 2 C5_0 C -0.5283685903 -0.1835905121 -0.4226386983 C3 -0.1201610000 2 H4_0 H -0.5151868670 -0.1114453555 -0.2853694134 H 0.1201610000 0 H6_0 H -0.5489407115 -0.2048677688 -0.5561137109 H 0.1201610000 0 H5_0 H -0.5046978177 -0.3021648616 -0.4388846814 H 0.1201610000 0 H4_1 H -0.7672889018 -0.0660942752 -0.3739503469 H 0.1201610000 0 C4_1 C -0.7860477234 -0.0561771037 -0.3226837640 C3 -0.0094750000 2 C3_1 C -0.8170094376 0.0894153861 -0.3454965552 C3 -0.3694294000 2 C5_1 C -0.7798407989 -0.1767096161 -0.2381153874 C3 -0.1201610000 2 N1_1 N -0.8208187887 0.2077865524 -0.4350552095 N 0.6580224000 2 C2_1 C -0.8428151841 0.1195431342 -0.2810841402 C3 0.4659746000 2 C6_1 C -0.8048823022 -0.1493155302 -0.1742827663 C3 -0.1201610000 2 H5_1 H -0.7557555885 -0.2890194880 -0.2212392071 H 0.1201610000 0 O0_1 O -0.8471108280 0.3662009371 -0.4582331898 O1 -0.3770620000 2 O1_1 O -0.7979432237 0.1551079718 -0.4884777926 O1 -0.3770620000 2 N0_1 N -0.8727763414 0.2620559040 -0.3049352977 N -0.5066723000 2 C7_1 C -0.8354448968 -0.0033856499 -0.1949765916 C3 -0.1393062000 2 H6_1 H -0.8004811361 -0.2413355966 -0.1069970798 H 0.1201610000 0 C8_1 C -0.9021083242 0.3014437111 -0.2607067868 C3 0.4517458000 2 H0_1 H -0.8726528707 0.3435310016 -0.3704474104 H 0.3325750000 0 H7_1 H -0.8535816285 0.0210990757 -0.1424427666 H 0.1201610000 0 S0_1 S -0.9111443660 0.1739537919 -0.1541013273 S2 -0.0456008000 3 C9_1 C -0.9301468134 0.4539153306 -0.3010207297 C3 -0.4854364000 2 C11_1 C -0.9522173034 0.3130529129 -0.1631774989 C3 0.0995224000 2 C0_1 C -0.9291470664 0.5948778162 -0.3867646012 C2 0.5043514000 1 C10_1 C -0.9583629016 0.4557820849 -0.2445880433 C3 -0.1193350000 2 C1_1 C -0.9756273438 0.2734354949 -0.0880879960 C4 -0.1639421000 3 N2_1 N -0.9272586045 0.7154755075 -0.4576603819 N -0.4826460000 1 H8_1 H -0.9823229292 0.5645579302 -0.2638136034 H 0.1201610000 0 H1_1 H -0.9803037568 0.0020713627 -0.0725746551 H 0.0677642000 0 H2_1 H -0.9994910242 0.3958835114 -0.1051320102 H 0.0677642000 0 H3_1 H -0.9655263321 0.3943553972 -0.0277828519 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 39.3012507996 _cell_length_b 3.8472220274 _cell_length_c 15.5529761684 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.4753286100 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4112160175 0.2160347311 -0.6573052931 S2 -0.0456008000 3 C8_0 C -0.4010028925 0.3102873017 -0.7630477396 C3 0.4517458000 2 C11_0 C -0.4527546598 0.3633180518 -0.6681307750 C3 0.0995224000 2 N0_0 N -0.3706920845 0.2493133569 -0.8046818667 N -0.5066723000 2 C9_0 C -0.4291714912 0.4553020665 -0.8048693233 C3 -0.4854364000 2 C1_0 C -0.4768380819 0.3561337754 -0.5935497527 C4 -0.1639421000 3 C10_0 C -0.4582973909 0.4820007599 -0.7497506280 C3 -0.1193350000 2 C2_0 C -0.3406054676 0.1109321735 -0.7768076166 C3 0.4659746000 2 H0_0 H -0.3697332217 0.3033751520 -0.8700251163 H 0.3325750000 0 C0_0 C -0.4279552344 0.5640051372 -0.8912791546 C2 0.5043514000 1 H1_0 H -0.4660148889 0.4924712853 -0.5380917994 H 0.0677642000 0 H2_0 H -0.4826435350 0.0895836698 -0.5727480174 H 0.0677642000 0 H3_0 H -0.5007805321 0.4833422599 -0.6112504156 H 0.0677642000 0 H8_0 H -0.4824227737 0.5908770877 -0.7702762879 H 0.1201610000 0 C3_0 C -0.3135460505 0.0427212435 -0.8371201386 C3 -0.3694294000 2 C7_0 C -0.3343820574 0.0288000476 -0.6898176840 C3 -0.1393062000 2 N2_0 N -0.4263947976 0.6564495020 -0.9630103734 N -0.4826460000 1 N1_0 N -0.3157768003 0.1270539112 -0.9268396795 N 0.6580224000 2 C4_0 C -0.2829154708 -0.1077872007 -0.8097447546 C3 -0.0094750000 2 C6_0 C -0.3038966910 -0.1169608863 -0.6642578600 C3 -0.1201610000 2 H7_0 H -0.3533195074 0.0868159823 -0.6404906723 H 0.1201610000 0 O0_0 O -0.2916414970 0.0498589275 -0.9759480482 O1 -0.3770620000 2 O1_0 O -0.3419666229 0.2817671080 -0.9544603185 O1 -0.3770620000 2 C5_0 C -0.2779488441 -0.1886446383 -0.7243381060 C3 -0.1201610000 2 H4_0 H -0.2632108516 -0.1575179093 -0.8576038859 H 0.1201610000 0 H6_0 H -0.3003576157 -0.1752633253 -0.5963416149 H 0.1201610000 0 H5_0 H -0.2539754948 -0.3045410727 -0.7048943404 H 0.1201610000 0 H5_1 H -0.2403566838 0.2816651357 -0.5960892754 H 0.1201610000 0 C5_1 C -0.2173736685 0.1660756015 -0.5701156966 C3 -0.1201610000 2 C4_1 C -0.2149159322 0.1112661049 -0.4827222512 C3 -0.0094750000 2 C6_1 C -0.1900800032 0.0712603432 -0.6240712911 C3 -0.1201610000 2 C3_1 C -0.1856040458 -0.0401012627 -0.4476466798 C3 -0.3694294000 2 H4_1 H -0.2356265082 0.1830114048 -0.4395044380 H 0.1201610000 0 C7_1 C -0.1609940315 -0.0791823483 -0.5909472142 C3 -0.1393062000 2 H6_1 H -0.1915389113 0.1145428466 -0.6931601449 H 0.1201610000 0 N1_1 N -0.1854441426 -0.0849571894 -0.3560158259 N 0.6580224000 2 C2_1 C -0.1576332159 -0.1426564346 -0.5019915454 C3 0.4659746000 2 H7_1 H -0.1408400396 -0.1528264915 -0.6357001152 H 0.1201610000 0 O0_1 O -0.1608553688 -0.2432031439 -0.3211224883 O1 -0.3770620000 2 O1_1 O -0.2095945444 0.0323164318 -0.3122798260 O1 -0.3770620000 2 N0_1 N -0.1294865381 -0.2942456192 -0.4664367558 N -0.5066723000 2 C8_1 C -0.0991270451 -0.4018566043 -0.5012150878 C3 0.4517458000 2 H0_1 H -0.1325008155 -0.3227885312 -0.4003699522 H 0.3325750000 0 S0_1 S -0.0862890995 -0.3795824517 -0.6073951141 S2 -0.0456008000 3 C9_1 C -0.0734782549 -0.5525572436 -0.4510595689 C3 -0.4854364000 2 C11_1 C -0.0467351868 -0.5601825595 -0.5857677530 C3 0.0995224000 2 C0_1 C -0.0775157410 -0.6118560511 -0.3623277193 C2 0.5043514000 1 C10_1 C -0.0439251651 -0.6398599646 -0.5004148798 C3 -0.1193350000 2 C1_1 C -0.0212357070 -0.6146648948 -0.6559994598 C4 -0.1639421000 3 N2_1 N -0.0815643304 -0.6605917479 -0.2885736868 N -0.4826460000 1 H8_1 H -0.0214444788 -0.7598810252 -0.4730005084 H 0.1201610000 0 H1_1 H 0.0012320550 -0.7475493132 -0.6305045337 H 0.0677642000 0 H2_1 H -0.0127550344 -0.3676157114 -0.6845204656 H 0.0677642000 0 H3_1 H -0.0320514733 -0.7708209115 -0.7081680490 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_192 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 39.2436732865 _cell_length_b 3.8468587169 _cell_length_c 15.5718954944 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.2630984933 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4139212359 1.1033805388 -0.8923296163 S2 -0.0456008000 3 C8_0 C -0.4010918895 1.0942808872 -0.9986317663 C3 0.4517458000 2 C11_0 C -0.4534831965 0.9241692392 -0.9148175123 C3 0.0995224000 2 N0_0 N -0.3707021376 1.2063284832 -1.0328343232 N -0.5066723000 2 C9_0 C -0.4267408702 0.9488582873 -1.0495392107 C3 -0.4854364000 2 C1_0 C -0.4790116737 0.8611982292 -0.8448519337 C4 -0.1639421000 3 C10_0 C -0.4562982612 0.8547859560 -1.0005869385 C3 -0.1193350000 2 C2_0 C -0.3426359408 1.3566089732 -0.9966270939 C3 0.4659746000 2 H0_0 H -0.3675688057 1.1830326132 -1.0989471555 H 0.3325750000 0 C0_0 C -0.4227345397 0.9013141121 -1.1386419053 C2 0.5043514000 1 H1_0 H -0.4681888156 0.6983684349 -0.7940910278 H 0.0677642000 0 H2_0 H -0.5015450111 0.7320769785 -0.8710653034 H 0.0677642000 0 H3_0 H -0.4874645936 1.1046734309 -0.8143650927 H 0.0677642000 0 H8_0 H -0.4788256485 0.7384300088 -1.0286222217 H 0.1201610000 0 C3_0 C -0.3145408453 1.4633033993 -1.0504112599 C3 -0.3694294000 2 C7_0 C -0.3394886599 1.4151686427 -0.9075495639 C3 -0.1393062000 2 N2_0 N -0.4187273597 0.8628159050 -1.2127271907 N -0.4826460000 1 N1_0 N -0.3145540330 1.4252041902 -1.1421294766 N 0.6580224000 2 C4_0 C -0.2852830741 1.6129761658 -1.0147010289 C3 -0.0094750000 2 C6_0 C -0.3104630923 1.5642360772 -0.8738013206 C3 -0.1201610000 2 H7_0 H -0.3597911927 1.3393337676 -0.8632329223 H 0.1201610000 0 O0_0 O -0.2903281904 1.5461025143 -1.1852844317 O1 -0.3770620000 2 O1_0 O -0.3391220473 1.2694850235 -1.1777118667 O1 -0.3770620000 2 C5_0 C -0.2830208471 1.6625222164 -0.9272125694 C3 -0.1201610000 2 H4_0 H -0.2644695208 1.6879264752 -1.0575001492 H 0.1201610000 0 H6_0 H -0.3091716418 1.6038562262 -0.8046524024 H 0.1201610000 0 H5_0 H -0.2600860275 1.7769464171 -0.9007224965 H 0.1201610000 0 H5_1 H -0.2462444832 1.1921408235 -0.7928022497 H 0.1201610000 0 C5_1 C -0.2222619934 1.3087100159 -0.7736271647 C3 -0.1201610000 2 C4_1 C -0.2172931201 1.3895169731 -0.6883674647 C3 -0.0094750000 2 C6_1 C -0.1962973672 1.3810133697 -0.8338945122 C3 -0.1201610000 2 C3_1 C -0.1866441768 1.5406446739 -0.6613191639 C3 -0.3694294000 2 H4_1 H -0.2370060400 1.3392726598 -0.6403608961 H 0.1201610000 0 C7_1 C -0.1657896793 1.5273544724 -0.8086551767 C3 -0.1393062000 2 H6_1 H -0.1998364447 1.3225902579 -0.9016963374 H 0.1201610000 0 N1_1 N -0.1844144089 1.6249090347 -0.5717149170 N 0.6580224000 2 C2_1 C -0.1595635775 1.6095007709 -0.7218256239 C3 0.4659746000 2 H7_1 H -0.1468370990 1.5857730507 -0.8581018036 H 0.1201610000 0 O0_1 O -0.1582055002 1.7799614300 -0.5443709415 O1 -0.3770620000 2 O1_1 O -0.2085733082 1.5473142790 -0.5224344409 O1 -0.3770620000 2 N0_1 N -0.1294562575 1.7484266132 -0.6942684458 N -0.5066723000 2 C8_1 C -0.0991114407 1.8101127864 -0.7361408133 C3 0.4517458000 2 H0_1 H -0.1304185251 1.8022776833 -0.6289847374 H 0.3325750000 0 S0_1 S -0.0888869637 1.7167549611 -0.8419042444 S2 -0.0456008000 3 C9_1 C -0.0709137893 1.9553007103 -0.6946052947 C3 -0.4854364000 2 C11_1 C -0.0473011832 1.8644889964 -0.8314569365 C3 0.0995224000 2 C0_1 C -0.0721278528 2.0633881033 -0.6082386799 C2 0.5043514000 1 C10_1 C -0.0417536536 1.9826982473 -0.7499423730 C3 -0.1193350000 2 C1_1 C -0.0231956837 1.8581199592 -0.9062110821 C4 -0.1639421000 3 N2_1 N -0.0736851114 2.1553212334 -0.5365389842 N -0.4826460000 1 H8_1 H -0.0176018281 2.0917316022 -0.7296384730 H 0.1201610000 0 H1_1 H -0.0340441577 1.9949841111 -0.9614149762 H 0.0677642000 0 H2_1 H -0.0173782583 1.5917514587 -0.9272036418 H 0.0677642000 0 H3_1 H 0.0007866729 1.9851603523 -0.8887077757 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_193 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 48.5887031438 _cell_length_b 7.1432306831 _cell_length_c 14.1610291437 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.2522388030 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4333536003 1.2469858295 0.6114152042 S2 -0.0456008000 3 C8_0 C 0.4285809513 1.2003075118 0.4978394006 C3 0.4517458000 2 C11_0 C 0.4703857835 1.2629750610 0.5643894532 C3 0.0995224000 2 N0_0 N 0.4029212090 1.1673130724 0.4786037952 N -0.5066723000 2 C9_0 C 0.4553587881 1.1954820099 0.4253962201 C3 -0.4854364000 2 C1_0 C 0.4878868592 1.3048201193 0.6329054462 C4 -0.1639421000 3 C10_0 C 0.4788780844 1.2309637926 0.4648074210 C3 -0.1193350000 2 C2_0 C 0.3750834444 1.1838621346 0.5370539872 C3 0.4659746000 2 H0_0 H 0.4037258233 1.1198439047 0.4086683135 H 0.3325750000 0 C0_0 C 0.4586057892 1.1592667854 0.3249181280 C2 0.5043514000 1 H1_0 H 0.4902115644 1.1795153863 0.6751617147 H 0.0677642000 0 H2_0 H 0.4779196256 1.4153653205 0.6857630900 H 0.0677642000 0 H3_0 H 0.5093032693 1.3537016928 0.5909191423 H 0.0677642000 0 H8_0 H 0.5011211552 1.2310489475 0.4188370923 H 0.1201610000 0 C3_0 C 0.3516803902 1.1336615917 0.4992809220 C3 -0.3694294000 2 C7_0 C 0.3676849876 1.2500127722 0.6351927856 C3 -0.1393062000 2 N2_0 N 0.4615283470 1.1287507535 0.2412618233 N -0.4826460000 1 N1_0 N 0.3559295593 1.0548115291 0.4032111507 N 0.6580224000 2 C4_0 C 0.3229835423 1.1539659623 0.5574926804 C3 -0.0094750000 2 C6_0 C 0.3393833131 1.2648995069 0.6918818412 C3 -0.1201610000 2 H7_0 H 0.3842950344 1.2925261264 0.6681635625 H 0.1201610000 0 O0_0 O 0.3346923954 1.0007242060 0.3781079246 O1 -0.3770620000 2 O1_0 O 0.3812821444 1.0383513623 0.3457223187 O1 -0.3770620000 2 C5_0 C 0.3167412311 1.2180738634 0.6532015640 C3 -0.1201610000 2 H4_0 H 0.3061612008 1.1151696939 0.5245982479 H 0.1201610000 0 H6_0 H 0.3347625398 1.3139602818 0.7675165103 H 0.1201610000 0 H5_0 H 0.2946035986 1.2310765996 0.6988528128 H 0.1201610000 0 O1_1 O 0.4137112271 1.5028873446 0.7986360473 O1 -0.3770620000 2 N1_1 N 0.3926293109 1.4483904741 0.8662158287 N 0.6580224000 2 O0_1 O 0.3671380672 1.4675701481 0.8605809013 O1 -0.3770620000 2 C3_1 C 0.3971922477 1.3659047314 0.9526178529 C3 -0.3694294000 2 C2_1 C 0.3740244458 1.3182790105 1.0378913803 C3 0.4659746000 2 C4_1 C 0.4259837473 1.3377321806 0.9512363642 C3 -0.0094750000 2 N0_1 N 0.3460278495 1.3387739869 1.0367221797 N -0.5066723000 2 C7_1 C 0.3817844631 1.2493520873 1.1201899559 C3 -0.1393062000 2 C5_1 C 0.4325774660 1.2682127129 1.0329431028 C3 -0.1201610000 2 H4_1 H 0.4425554261 1.3738189869 0.8838728817 H 0.1201610000 0 C8_1 C 0.3206575650 1.3014496067 1.1074536684 C3 0.4517458000 2 H0_1 H 0.3448585599 1.3854159327 0.9687105791 H 0.3325750000 0 C6_1 C 0.4101929184 1.2263570381 1.1180778165 C3 -0.1201610000 2 H7_1 H 0.3653527504 1.2100975880 1.1871411506 H 0.1201610000 0 H5_1 H 0.4547756478 1.2453187609 1.0321603801 H 0.1201610000 0 S0_1 S 0.3163635404 1.2664750929 1.2312114112 S2 -0.0456008000 3 C9_1 C 0.2938825199 1.2907114621 1.0882667403 C3 -0.4854364000 2 H6_1 H 0.4151171213 1.1741734042 1.1835088745 H 0.1201610000 0 C11_1 C 0.2795949724 1.2322308601 1.2579451836 C3 0.0995224000 2 C0_1 C 0.2901218136 1.3218714795 0.9944572596 C2 0.5043514000 1 C10_1 C 0.2708272058 1.2492539273 1.1747291575 C3 -0.1193350000 2 C1_1 C 0.2625396696 1.1923001152 1.3617488255 C4 -0.1639421000 3 N2_1 N 0.2866929809 1.3514139686 0.9172015296 N -0.4826460000 1 H8_1 H 0.2487918416 1.2299641161 1.1724378230 H 0.1201610000 0 H1_1 H 0.2717569587 1.0753537590 1.3930980047 H 0.0677642000 0 H2_1 H 0.2404697508 1.1543005912 1.3643950734 H 0.0677642000 0 H3_1 H 0.2618872752 1.3158131494 1.4087852988 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_194 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2538917299 _cell_length_b 11.3437966037 _cell_length_c 13.4893411031 _cell_angle_alpha 88.5577465275 _cell_angle_beta 96.9719509260 _cell_angle_gamma 70.7114309652 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4264845901 0.8563437907 0.8974146787 S2 -0.0456008000 3 C8_0 C 0.3657473333 0.8401422066 1.0135641916 C3 0.4517458000 2 C11_0 C 0.5586086733 0.7007828979 0.9019708838 C3 0.0995224000 2 N0_0 N 0.2534643493 0.9311501423 1.0610513998 N -0.5066723000 2 C9_0 C 0.4471263339 0.7163663509 1.0543715523 C3 -0.4854364000 2 C1_0 C 0.6519705117 0.6523694532 0.8153684204 C4 -0.1639421000 3 C10_0 C 0.5568327275 0.6391763594 0.9902079996 C3 -0.1193350000 2 C2_0 C 0.1725231148 1.0567983373 1.0370378869 C3 0.4659746000 2 H0_0 H 0.2213563086 0.9037139313 1.1276756090 H 0.3325750000 0 C0_0 C 0.4175980800 0.6741852509 1.1473288695 C2 0.5043514000 1 H1_0 H 0.5836653042 0.6007324064 0.7685783136 H 0.0677642000 0 H2_0 H 0.7829707228 0.5870779975 0.8411454958 H 0.0677642000 0 H3_0 H 0.6644022768 0.7283487178 0.7683054347 H 0.0677642000 0 H8_0 H 0.6325497053 0.5414257069 1.0109139074 H 0.1201610000 0 C3_0 C 0.0661236455 1.1333153060 1.1038339927 C3 -0.3694294000 2 C7_0 C 0.1892986252 1.1185291574 0.9484580452 C3 -0.1393062000 2 N2_0 N 0.3890425634 0.6402748199 1.2240352595 N -0.4826460000 1 N1_0 N 0.0417309656 1.0843356219 1.1976068665 N 0.6580224000 2 C4_0 C -0.0184565056 1.2623045864 1.0802184382 C3 -0.0094750000 2 C6_0 C 0.1055168823 1.2456621102 0.9268319684 C3 -0.1201610000 2 H7_0 H 0.2703604027 1.0672162831 0.8953064946 H 0.1201610000 0 O0_0 O 0.0970946221 0.9669871354 1.2180610534 O1 -0.3770620000 2 O1_0 O -0.0341507552 1.1580407777 1.2577530933 O1 -0.3770620000 2 C5_0 C -0.0003357061 1.3184336571 0.9922637951 C3 -0.1201610000 2 H4_0 H -0.0965536787 1.3162757837 1.1335657569 H 0.1201610000 0 H6_0 H 0.1240242025 1.2901190467 0.8586088924 H 0.1201610000 0 H5_0 H -0.0655905060 1.4183970442 0.9744360530 H 0.1201610000 0 O1_1 O 0.5783982431 0.9641477363 0.7274677524 O1 -0.3770620000 2 N1_1 N 0.5129490679 1.0728749352 0.6879345552 N 0.6580224000 2 O0_1 O 0.3971030064 1.1557816451 0.7258508562 O1 -0.3770620000 2 C3_1 C 0.5687344929 1.1042642330 0.5974729676 C3 -0.3694294000 2 C2_1 C 0.4961976597 1.2258294278 0.5450425774 C3 0.4659746000 2 C4_1 C 0.6995382776 1.0083215547 0.5608219232 C3 -0.0094750000 2 N0_1 N 0.3717441168 1.3202209122 0.5819958222 N -0.5066723000 2 C7_1 C 0.5610586926 1.2416139807 0.4552324347 C3 -0.1393062000 2 C5_1 C 0.7599226477 1.0279523477 0.4729844826 C3 -0.1201610000 2 H4_1 H 0.7514085904 0.9189180213 0.6045196962 H 0.1201610000 0 C8_1 C 0.2813365555 1.4408573171 0.5447982916 C3 0.4517458000 2 H0_1 H 0.3496406804 1.2938634909 0.6516127226 H 0.3325750000 0 C6_1 C 0.6888145561 1.1456574471 0.4199382156 C3 -0.1201610000 2 H7_1 H 0.5146334092 1.3325457182 0.4138897145 H 0.1201610000 0 H5_1 H 0.8621866634 0.9537360758 0.4454316525 H 0.1201610000 0 S0_1 S 0.2697482543 1.5033393516 0.4250240436 S2 -0.0456008000 3 C9_1 C 0.1716917730 1.5303071245 0.5989811709 C3 -0.4854364000 2 H6_1 H 0.7373977340 1.1624193059 0.3511988528 H 0.1201610000 0 C11_1 C 0.1187596589 1.6455726681 0.4450450086 C3 0.0995224000 2 C0_1 C 0.1504311675 1.5057691503 0.6986396945 C2 0.5043514000 1 C10_1 C 0.0801651311 1.6454830448 0.5409487495 C3 -0.1193350000 2 C1_1 C 0.0568064820 1.7467176123 0.3624607646 C4 -0.1639421000 3 N2_1 N 0.1320524636 1.4840941793 0.7811201493 N -0.4826460000 1 H8_1 H -0.0086156276 1.7252254382 0.5718060501 H 0.1201610000 0 H1_1 H -0.0854054705 1.7831981660 0.3475468062 H 0.0677642000 0 H2_1 H 0.1055110078 1.7128519479 0.2928143857 H 0.0677642000 0 H3_1 H 0.1022964440 1.8254448466 0.3805137068 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_195 _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 20.1436180063 _cell_length_b 14.7992121440 _cell_length_c 3.9556813563 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3511406919 0.8296007184 0.3953754566 S2 -0.0456008000 3 C8_0 C -0.3261304744 0.9344269338 0.2528131323 C3 0.4517458000 2 C11_0 C -0.4319754940 0.8450252642 0.2533545650 C3 0.0995224000 2 N0_0 N -0.2649795162 0.9736111083 0.2912686668 N -0.5066723000 2 C9_0 C -0.3789614956 0.9786882018 0.0903941319 C3 -0.4854364000 2 C1_0 C -0.4829881601 0.7742234150 0.3164280556 C4 -0.1639421000 3 C10_0 C -0.4387967122 0.9268511607 0.0956845098 C3 -0.1193350000 2 C2_0 C -0.2075216090 0.9442983287 0.4397781969 C3 0.4659746000 2 H0_0 H -0.2598718000 1.0392958132 0.2022123123 H 0.3325750000 0 C0_0 C -0.3710291164 1.0631618555 -0.0686009655 C2 0.5043514000 1 H1_0 H -0.5295964840 0.7925259196 0.1908419389 H 0.0677642000 0 H2_0 H -0.4934307383 0.7675084151 0.5877285653 H 0.0677642000 0 H3_0 H -0.4662636252 0.7077894074 0.2271189069 H 0.0677642000 0 H8_0 H -0.4850535520 0.9497180783 -0.0177903292 H 0.1201610000 0 C3_0 C -0.1505948141 1.0026793209 0.4493810755 C3 -0.3694294000 2 C7_0 C -0.2001455545 0.8577062303 0.5864859551 C3 -0.1393062000 2 N2_0 N -0.3624346380 1.1322066286 -0.2070371341 N -0.4826460000 1 N1_0 N -0.1500528187 1.0903894563 0.2961201472 N 0.6580224000 2 C4_0 C -0.0912447397 0.9742146078 0.6032280542 C3 -0.0094750000 2 C6_0 C -0.1413600619 0.8312319241 0.7382274143 C3 -0.1201610000 2 H7_0 H -0.2409143635 0.8095575290 0.5798590674 H 0.1201610000 0 O0_0 O -0.2025485076 1.1208033414 0.1609242588 O1 -0.3770620000 2 O1_0 O -0.0974578266 1.1350975218 0.2933414631 O1 -0.3770620000 2 C5_0 C -0.0863721911 0.8897059725 0.7484598186 C3 -0.1201610000 2 H4_0 H -0.0497145325 1.0211481061 0.6048635287 H 0.1201610000 0 H6_0 H -0.1384724589 0.7640703771 0.8505986180 H 0.1201610000 0 H5_0 H -0.0401786952 0.8688009733 0.8676307072 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_196 _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 15.2124246318 _cell_length_b 7.1664138537 _cell_length_c 44.4063689636 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7955467313 0.5905536847 0.8103152466 S2 -0.0456008000 3 C8_0 C -0.6842282210 0.6015581590 0.8172855419 C3 0.4517458000 2 C11_0 C -0.7806440119 0.5626288759 0.7717533478 C3 0.0995224000 2 N0_0 N -0.6443458393 0.6264771395 0.8445909165 N -0.5066723000 2 C9_0 C -0.6370484102 0.5834239218 0.7902046774 C3 -0.4854364000 2 C1_0 C -0.8591544025 0.5498131806 0.7517052404 C4 -0.1639421000 3 C10_0 C -0.6931215430 0.5613283789 0.7645903508 C3 -0.1193350000 2 C2_0 C -0.6765859538 0.6676495960 0.8726216094 C3 0.4659746000 2 H0_0 H -0.5761681270 0.6193632692 0.8448465531 H 0.3325750000 0 C0_0 C -0.5446500192 0.5967758767 0.7891612913 C2 0.5043514000 1 H1_0 H -0.9020692917 0.4320161971 0.7576379373 H 0.0677642000 0 H2_0 H -0.8381270912 0.5304834510 0.7282990851 H 0.0677642000 0 H3_0 H -0.8991439003 0.6777251877 0.7527686294 H 0.0677642000 0 H8_0 H -0.6674776183 0.5502145398 0.7417619398 H 0.1201610000 0 C3_0 C -0.6167813118 0.7020580049 0.8970453804 C3 -0.3694294000 2 C7_0 C -0.7672649592 0.6792729644 0.8793717163 C3 -0.1393062000 2 N2_0 N -0.4679102354 0.6118802268 0.7889730557 N -0.4826460000 1 N1_0 N -0.5233615289 0.6967948155 0.8934625521 N 0.6580224000 2 C4_0 C -0.6479137279 0.7451164555 0.9260298512 C3 -0.0094750000 2 C6_0 C -0.7964239164 0.7181619511 0.9082271584 C3 -0.1201610000 2 H7_0 H -0.8164942688 0.6565841532 0.8619874472 H 0.1201610000 0 O0_0 O -0.4748396330 0.7377807504 0.9150656064 O1 -0.3770620000 2 O1_0 O -0.4910008784 0.6495604210 0.8681766965 O1 -0.3770620000 2 C5_0 C -0.7369611595 0.7514078126 0.9317903917 C3 -0.1201610000 2 H4_0 H -0.5994093006 0.7749105244 0.9433656555 H 0.1201610000 0 H6_0 H -0.8669085038 0.7216718960 0.9124027359 H 0.1201610000 0 H5_0 H -0.7610450191 0.7823076486 0.9543223408 H 0.1201610000 0 O0_1 O -0.9749303061 0.7434787500 0.8363114612 O1 -0.3770620000 2 N1_1 N -1.0234188963 0.7020912746 0.8579025789 N 0.6580224000 2 O1_1 O -0.9910139719 0.6505076624 0.8829689126 O1 -0.3770620000 2 C3_1 C -1.1168247132 0.7115772243 0.8545683339 C3 -0.3694294000 2 C2_1 C -1.1765057007 0.6745080226 0.8789318060 C3 0.4659746000 2 C4_1 C -1.1480685325 0.7601545453 0.8258257539 C3 -0.0094750000 2 N0_1 N -1.1442003948 0.6272784749 0.9067071118 N -0.5066723000 2 C7_1 C -1.2671840941 0.6891821826 0.8723423766 C3 -0.1393062000 2 C5_1 C -1.2371276136 0.7690456296 0.8201971177 C3 -0.1201610000 2 H4_1 H -1.0996658977 0.7917298517 0.8085515778 H 0.1201610000 0 C8_1 C -1.1842192184 0.5936030114 0.9337517246 C3 0.4517458000 2 H0_1 H -1.0760738330 0.6189344930 0.9063440226 H 0.3325750000 0 C6_1 C -1.2964842399 0.7330742623 0.8436884605 C3 -0.1201610000 2 H7_1 H -1.3163696868 0.6645384232 0.8896691138 H 0.1201610000 0 H5_1 H -1.2612268107 0.8036642864 0.7978018011 H 0.1201610000 0 S0_1 S -1.2956186012 0.5820675480 0.9405751069 S2 -0.0456008000 3 C9_1 C -1.1373039685 0.5637338076 0.9606147998 C3 -0.4854364000 2 H6_1 H -1.3670057005 0.7380268057 0.8396130604 H 0.1201610000 0 C11_1 C -1.2810860114 0.5371249208 0.9787067954 C3 0.0995224000 2 C0_1 C -1.0450068909 0.5773392915 0.9621107982 C2 0.5043514000 1 C10_1 C -1.1935942641 0.5306534057 0.9858540848 C3 -0.1193350000 2 C1_1 C -1.3596709712 0.5182975230 0.9985915038 C4 -0.1639421000 3 N2_1 N -0.9684055332 0.5946733797 0.9629709639 N -0.4826460000 1 H8_1 H -1.1680775557 0.5034327716 1.0083426431 H 0.1201610000 0 H1_1 H -1.3395737924 0.4642320671 1.0206406695 H 0.0677642000 0 H2_1 H -1.3924257511 0.6533144906 1.0023372151 H 0.0677642000 0 H3_1 H -1.4087397739 0.4220301160 0.9891804343 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_197 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.7737069462 _cell_length_b 3.8751981066 _cell_length_c 15.2222289106 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.5324214188 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3301632849 0.0560676826 -0.9429646865 S2 -0.0456008000 3 C8_0 C -0.3252258607 -0.0574554774 -1.0534546182 C3 0.4517458000 2 C11_0 C -0.3506861902 -0.0869904402 -0.9373412585 C3 0.0995224000 2 N0_0 N -0.3103300157 -0.0069864756 -1.1078728354 N -0.5066723000 2 C9_0 C -0.3391513947 -0.2066417214 -1.0841836551 C3 -0.4854364000 2 C1_0 C -0.3625645295 -0.0628859937 -0.8528234708 C4 -0.1639421000 3 C10_0 C -0.3534951290 -0.2192184467 -1.0171824783 C3 -0.1193350000 2 C2_0 C -0.2954566206 0.1333250969 -1.0924254819 C3 0.4659746000 2 H0_0 H -0.3099647540 -0.0719335592 -1.1742714245 H 0.3325750000 0 C0_0 C -0.3384970774 -0.3334975659 -1.1712453413 C2 0.5043514000 1 H1_0 H -0.3652458743 0.2060834923 -0.8327953433 H 0.0677642000 0 H2_0 H -0.3573723816 -0.1897984520 -0.7984142850 H 0.0677642000 0 H3_0 H -0.3744082447 -0.1893217624 -0.8609760518 H 0.0677642000 0 H8_0 H -0.3654280453 -0.3283978462 -1.0280281641 H 0.1201610000 0 C3_0 C -0.2822075004 0.1879251213 -1.1649524637 C3 -0.3694294000 2 C7_0 C -0.2922462583 0.2301356717 -1.0070643157 C3 -0.1393062000 2 N2_0 N -0.3375824108 -0.4419407839 -1.2436793171 N -0.4826460000 1 N1_0 N -0.2834518992 0.0875240507 -1.2544532798 N 0.6580224000 2 C4_0 C -0.2670284828 0.3395062888 -1.1505096913 C3 -0.0094750000 2 C6_0 C -0.2771715925 0.3776324905 -0.9943864103 C3 -0.1201610000 2 H7_0 H -0.3014791565 0.1819909350 -0.9488297127 H 0.1201610000 0 O0_0 O -0.2715835028 0.1517285029 -1.3144643121 O1 -0.3770620000 2 O1_0 O -0.2964505282 -0.0681537021 -1.2710095983 O1 -0.3770620000 2 C5_0 C -0.2644592581 0.4357089258 -1.0663049000 C3 -0.1201610000 2 H4_0 H -0.2573465252 0.3771570259 -1.2072882376 H 0.1201610000 0 H6_0 H -0.2752965776 0.4469200841 -0.9271912667 H 0.1201610000 0 H5_0 H -0.2525847329 0.5511397491 -1.0567055993 H 0.1201610000 0 H8_1 H -0.3833997388 0.1701445213 -0.9743036483 H 0.1201610000 0 C10_1 C -0.3951187400 0.2874158736 -0.9857716256 C3 -0.1193350000 2 C9_1 C -0.4093809661 0.3169119882 -0.9186510854 C3 -0.4854364000 2 C11_1 C -0.3977255186 0.4138851161 -1.0665159500 C3 0.0995224000 2 C0_1 C -0.4101906537 0.1933237000 -0.8312168390 C2 0.5043514000 1 C8_1 C -0.4230352584 0.4740723950 -0.9502037298 C3 0.4517458000 2 S0_1 S -0.4179657495 0.5724811648 -1.0615912364 S2 -0.0456008000 3 C1_1 C -0.3858590901 0.4194691805 -1.1513148690 C4 -0.1639421000 3 N2_1 N -0.4111486647 0.0849372067 -0.7587624216 N -0.4826460000 1 N0_1 N -0.4378554434 0.5382606255 -0.8963641614 N -0.5066723000 2 H1_1 H -0.3741772914 0.2895699055 -1.1417252187 H 0.0677642000 0 H2_1 H -0.3828255220 0.6835819185 -1.1744897666 H 0.0677642000 0 H3_1 H -0.3912339130 0.2858955411 -1.2041589454 H 0.0677642000 0 C2_1 C -0.4523745259 0.6930609377 -0.9123132119 C3 0.4659746000 2 H0_1 H -0.4386005303 0.4658874787 -0.8302305467 H 0.3325750000 0 C3_1 C -0.4660189066 0.7353625165 -0.8412689787 C3 -0.3694294000 2 C7_1 C -0.4548879404 0.8158765635 -0.9967758911 C3 -0.1393062000 2 N1_1 N -0.4657250781 0.6012310233 -0.7535488431 N 0.6580224000 2 C4_1 C -0.4807446422 0.9046705777 -0.8558314777 C3 -0.0094750000 2 C6_1 C -0.4695432398 0.9812089633 -1.0095895475 C3 -0.1201610000 2 H7_1 H -0.4453015851 0.7794427047 -1.0540630658 H 0.1201610000 0 O0_1 O -0.4526347135 0.4526804390 -0.7356769432 O1 -0.3770620000 2 O1_1 O -0.4784534132 0.6294886811 -0.6966658124 O1 -0.3770620000 2 C5_1 C -0.4825349091 1.0312557588 -0.9386157661 C3 -0.1201610000 2 H4_1 H -0.4907019855 0.9313629157 -0.8000907277 H 0.1201610000 0 H6_1 H -0.4708890559 1.0740338768 -1.0757824104 H 0.1201610000 0 H5_1 H -0.4938948828 1.1685655552 -0.9480171411 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_198 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.8351036139 _cell_length_b 23.5610035156 _cell_length_c 7.3110950079 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.0552511355 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9772690195 0.7979710697 -0.1223674728 S2 -0.0456008000 3 C8_0 C -0.8603240968 0.7862981919 -0.0464819515 C3 0.4517458000 2 C11_0 C -0.9651862159 0.8713523316 -0.1094722115 C3 0.0995224000 2 N0_0 N -0.8158034629 0.7348972917 -0.0206210366 N -0.5066723000 2 C9_0 C -0.8132257714 0.8382918767 -0.0132228826 C3 -0.4854364000 2 C1_0 C -1.0485801307 0.9093355579 -0.1545416523 C4 -0.1639421000 3 C10_0 C -0.8741614307 0.8859846470 -0.0501227970 C3 -0.1193350000 2 C2_0 C -0.8485062888 0.6802381297 -0.0402842805 C3 0.4659746000 2 H0_0 H -0.7448850586 0.7355418034 0.0285230619 H 0.3325750000 0 C0_0 C -0.7178789083 0.8410665387 0.0563720709 C2 0.5043514000 1 H1_0 H -1.0809122914 0.9003629353 -0.2897802066 H 0.0677642000 0 H2_0 H -1.0238926263 0.9536256089 -0.1525090494 H 0.0677642000 0 H3_0 H -1.1063002775 0.9051022108 -0.0539164777 H 0.0677642000 0 H8_0 H -0.8507562753 0.9296796600 -0.0303928593 H 0.1201610000 0 C3_0 C -0.7864601920 0.6336486815 0.0089842498 C3 -0.3694294000 2 C7_0 C -0.9422369744 0.6664447121 -0.1063476875 C3 -0.1393062000 2 N2_0 N -0.6388867262 0.8419787117 0.1169855725 N -0.4826460000 1 N1_0 N -0.6925680368 0.6415002525 0.0914627342 N 0.6580224000 2 C4_0 C -0.8174592544 0.5773216140 -0.0151299958 C3 -0.0094750000 2 C6_0 C -0.9717813152 0.6106304653 -0.1262756460 C3 -0.1201610000 2 H7_0 H -0.9935194387 0.6996416227 -0.1433207420 H 0.1201610000 0 O0_0 O -0.6584092351 0.6912084807 0.1082434254 O1 -0.3770620000 2 O1_0 O -0.6464040009 0.5992974963 0.1481255307 O1 -0.3770620000 2 C5_0 C -0.9091119500 0.5655240069 -0.0825218424 C3 -0.1201610000 2 H4_0 H -0.7680823136 0.5433024861 0.0230049995 H 0.1201610000 0 H6_0 H -1.0454054152 0.6020136609 -0.1741138539 H 0.1201610000 0 H5_0 H -0.9320963126 0.5215669734 -0.0984692597 H 0.1201610000 0 O1_1 O -1.1604952078 0.8009385964 -0.3707853173 O1 -0.3770620000 2 N1_1 N -1.2018049920 0.7547426850 -0.4003072386 N 0.6580224000 2 O0_1 O -1.1635098039 0.7080844981 -0.3501197627 O1 -0.3770620000 2 C3_1 C -1.2947530220 0.7544839646 -0.4896046117 C3 -0.3694294000 2 C2_1 C -1.3459798772 0.7032266752 -0.5325450118 C3 0.4659746000 2 C4_1 C -1.3358224368 0.8078325144 -0.5294921549 C3 -0.0094750000 2 N0_1 N -1.3047250132 0.6514770861 -0.4947869266 N -0.5066723000 2 C7_1 C -1.4396753491 0.7088548043 -0.6099905790 C3 -0.1393062000 2 C5_1 C -1.4272260108 0.8115722442 -0.6069676584 C3 -0.1201610000 2 H4_1 H -1.2932498184 0.8454059565 -0.4965722238 H 0.1201610000 0 C8_1 C -1.3365836924 0.5977110851 -0.5349061032 C3 0.4517458000 2 H0_1 H -1.2410774808 0.6558931623 -0.4194775043 H 0.3325750000 0 C6_1 C -1.4792909909 0.7616592026 -0.6455404519 C3 -0.1201610000 2 H7_1 H -1.4833496891 0.6713264416 -0.6376147596 H 0.1201610000 0 H5_1 H -1.4594814762 0.8527369507 -0.6366799815 H 0.1201610000 0 S0_1 S -1.4092002987 0.5785039241 -0.7194324265 S2 -0.0456008000 3 C9_1 C -1.3079052722 0.5492510483 -0.4365008486 C3 -0.4854364000 2 H6_1 H -1.5519393944 0.7643949900 -0.7042664307 H 0.1201610000 0 C11_1 C -1.4024126074 0.5067098332 -0.6664458009 C3 0.0995224000 2 C0_1 C -1.2505303620 0.5527648886 -0.2756743661 C2 0.5043514000 1 C10_1 C -1.3460877994 0.4978585043 -0.5132530594 C3 -0.1193350000 2 C1_1 C -1.4560993465 0.4644234474 -0.7809707624 C4 -0.1639421000 3 N2_1 N -1.2030569029 0.5566937274 -0.1416764161 N -0.4826460000 1 H8_1 H -1.3352133858 0.4563272331 -0.4511481384 H 0.1201610000 0 H1_1 H -1.5320067086 0.4768660074 -0.8023414691 H 0.0677642000 0 H2_1 H -1.4236397785 0.4591121737 -0.9161546657 H 0.0677642000 0 H3_1 H -1.4536651418 0.4230160571 -0.7125543485 H 0.0677642000 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 20.6238410157 _cell_length_b 3.9301509541 _cell_length_c 29.1195859015 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.5197919197 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1366306757 0.0945085810 0.8974362268 S2 -0.0456008000 3 C8_0 C -0.1464227559 0.1384567308 0.8393720481 C3 0.4517458000 2 C11_0 C -0.0597923325 -0.0821705073 0.8884656551 C3 0.0995224000 2 N0_0 N -0.2006122621 0.2583078330 0.8194773114 N -0.5066723000 2 C9_0 C -0.0912011342 0.0156219054 0.8139530374 C3 -0.4854364000 2 C1_0 C -0.0228804906 -0.1843973855 0.9287784607 C4 -0.1639421000 3 C10_0 C -0.0423913957 -0.1085893671 0.8424789020 C3 -0.1193350000 2 C2_0 C -0.2556847771 0.4156596216 0.8377781735 C3 0.4659746000 2 H0_0 H -0.2026007415 0.2234748014 0.7843043826 H 0.3325750000 0 C0_0 C -0.0856524623 0.0151417872 0.7654541785 C2 0.5043514000 1 H1_0 H -0.0125275316 0.0339740689 0.9508408950 H 0.0677642000 0 H2_0 H 0.0237294263 -0.2955775341 0.9165253035 H 0.0677642000 0 H3_0 H -0.0501112119 -0.3707229427 0.9505075546 H 0.0677642000 0 H8_0 H 0.0034696551 -0.2143772528 0.8284394211 H 0.1201610000 0 C3_0 C -0.3067962671 0.5058914360 0.8086964116 C3 -0.3694294000 2 C7_0 C -0.2655245091 0.5006379159 0.8848485810 C3 -0.1393062000 2 N2_0 N -0.0820040223 0.0155265070 0.7251449624 N -0.4826460000 1 N1_0 N -0.3043907171 0.4305763910 0.7605545843 N 0.6580224000 2 C4_0 C -0.3632448830 0.6713257270 0.8268206815 C3 -0.0094750000 2 C6_0 C -0.3217426761 0.6597139245 0.9019195833 C3 -0.1201610000 2 H7_0 H -0.2283814868 0.4461011638 0.9087458444 H 0.1201610000 0 O0_0 O -0.3504276951 0.5175239088 0.7373032022 O1 -0.3770620000 2 O1_0 O -0.2555059707 0.2729984257 0.7423711299 O1 -0.3770620000 2 C5_0 C -0.3712750586 0.7462315321 0.8730478868 C3 -0.1201610000 2 H4_0 H -0.3997948425 0.7351208062 0.8028569161 H 0.1201610000 0 H6_0 H -0.3270415999 0.7216398354 0.9383175149 H 0.1201610000 0 H5_0 H -0.4147795146 0.8732661757 0.8874383913 H 0.1201610000 0 O1_1 O -0.1630668858 0.6069824306 0.9884696322 O1 -0.3770620000 2 N1_1 N -0.2037251133 0.7909614605 1.0102116237 N 0.6580224000 2 O0_1 O -0.2532513774 0.9035657688 0.9913996315 O1 -0.3770620000 2 C3_1 C -0.1947905794 0.8720655112 1.0572409681 C3 -0.3694294000 2 C2_1 C -0.2429418616 1.0487343280 1.0858583337 C3 0.4659746000 2 C4_1 C -0.1369744140 0.7555936564 1.0751627815 C3 -0.0094750000 2 N0_1 N -0.2983717034 1.1675517931 1.0675730629 N -0.5066723000 2 C7_1 C -0.2298505270 1.0863513974 1.1326567248 C3 -0.1393062000 2 C5_1 C -0.1254531292 0.8035875893 1.1208353887 C3 -0.1201610000 2 H4_1 H -0.1027370762 0.6227121539 1.0516365982 H 0.1201610000 0 C8_1 C -0.3527089768 1.3231479986 1.0874334665 C3 0.4517458000 2 H0_1 H -0.2990677974 1.1086423770 1.0328954693 H 0.3325750000 0 C6_1 C -0.1728754485 0.9674195498 1.1495696825 C3 -0.1201610000 2 H7_1 H -0.2645919508 1.2096984735 1.1567572335 H 0.1201610000 0 H5_1 H -0.0812173954 0.7107377682 1.1351149707 H 0.1201610000 0 S0_1 S -0.3633325561 1.4659790783 1.1433677766 S2 -0.0456008000 3 C9_1 C -0.4086285963 1.3888743115 1.0635974852 C3 -0.4854364000 2 H6_1 H -0.1649144122 1.0030181862 1.1858568577 H 0.1201610000 0 C11_1 C -0.4419856388 1.6041246717 1.1359914925 C3 0.0995224000 2 C0_1 C -0.4141074190 1.2905413203 1.0173825067 C2 0.5043514000 1 C10_1 C -0.4589495967 1.5482048965 1.0918573756 C3 -0.1193350000 2 C1_1 C -0.4809970021 1.7517633775 1.1760170890 C4 -0.1639421000 3 N2_1 N -0.4172931383 1.2028969649 0.9791319342 N -0.4826460000 1 H8_1 H -0.5056735891 1.6174722553 1.0789708285 H 0.1201610000 0 H1_1 H -0.4562180645 1.9688168168 1.1910067869 H 0.0677642000 0 H2_1 H -0.5282176910 1.8358164280 1.1649341191 H 0.0677642000 0 H3_1 H -0.4899739758 1.5638064614 1.2037357925 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_200 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9709660800 _cell_length_b 11.9867541922 _cell_length_c 12.6724742473 _cell_angle_alpha 104.7742268554 _cell_angle_beta 82.6336305175 _cell_angle_gamma 86.4366301877 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9933757618 0.3469340014 0.5139109353 S2 -0.0456008000 3 C8_0 C 1.2389186684 0.2674262701 0.3921980646 C3 0.4517458000 2 C11_0 C 1.0071253432 0.2328450921 0.5746813081 C3 0.0995224000 2 N0_0 N 1.3420739460 0.3249536752 0.3141031189 N -0.5066723000 2 C9_0 C 1.3223223266 0.1542278147 0.3977164811 C3 -0.4854364000 2 C1_0 C 0.8464954863 0.2469215442 0.6908413443 C4 -0.1639421000 3 C10_0 C 1.1862683098 0.1365129619 0.5019350893 C3 -0.1193350000 2 C2_0 C 1.3762294890 0.2886130911 0.2010341452 C3 0.4659746000 2 H0_0 H 1.4112996510 0.4080518499 0.3405088468 H 0.3325750000 0 C0_0 C 1.5413264468 0.0691373585 0.3161105393 C2 0.5043514000 1 H1_0 H 0.5694135172 0.2689836290 0.7018185222 H 0.0677642000 0 H2_0 H 0.9511127869 0.3166859814 0.7482296426 H 0.0677642000 0 H3_0 H 0.8974293393 0.1658350829 0.7137334457 H 0.0677642000 0 H8_0 H 1.2290894655 0.0547491929 0.5227718018 H 0.1201610000 0 C3_0 C 1.5274603289 0.3586208948 0.1350660096 C3 -0.3694294000 2 C7_0 C 1.2596752131 0.1840887180 0.1449389672 C3 -0.1393062000 2 N2_0 N 1.7271521189 -0.0022071824 0.2502484601 N -0.4826460000 1 N1_0 N 1.6562241293 0.4662824269 0.1826212587 N 0.6580224000 2 C4_0 C 1.5598691424 0.3231620235 0.0192310131 C3 -0.0094750000 2 C6_0 C 1.2935803962 0.1511264116 0.0308849591 C3 -0.1201610000 2 H7_0 H 1.1352672745 0.1300968479 0.1922404882 H 0.1201610000 0 O0_0 O 1.6196151180 0.5051402375 0.2871904833 O1 -0.3770620000 2 O1_0 O 1.8039845867 0.5201504553 0.1214692895 O1 -0.3770620000 2 C5_0 C 1.4445222507 0.2200923516 -0.0329126905 C3 -0.1201610000 2 H4_0 H 1.6775034348 0.3793248578 -0.0268153399 H 0.1201610000 0 H6_0 H 1.1978680777 0.0707277456 -0.0105880298 H 0.1201610000 0 H5_0 H 1.4661885131 0.1921178041 -0.1223397847 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_201 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4702820135 _cell_length_b 12.0129670502 _cell_length_c 13.6971610079 _cell_angle_alpha 87.3263120491 _cell_angle_beta 88.3553821526 _cell_angle_gamma 76.6569259011 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2462148692 0.8633299133 0.0808126654 S2 -0.0456008000 3 C8_0 C 0.3201868265 0.8951638966 -0.0353547719 C3 0.4517458000 2 C11_0 C 0.3080150428 0.7166322707 0.0649327611 C3 0.0995224000 2 N0_0 N 0.3157662052 1.0015890549 -0.0770986452 N -0.5066723000 2 C9_0 C 0.3906508655 0.7938586292 -0.0845575862 C3 -0.4854364000 2 C1_0 C 0.2837090499 0.6348620394 0.1468621868 C4 -0.1639421000 3 C10_0 C 0.3810602138 0.6935704610 -0.0266315120 C3 -0.1193350000 2 C2_0 C 0.2476959849 1.1095167433 -0.0446306483 C3 0.4659746000 2 H0_0 H 0.3714715591 1.0046143719 -0.1471769540 H 0.3325750000 0 C0_0 C 0.4662733020 0.7952400163 -0.1797854769 C2 0.5043514000 1 H1_0 H 0.1514458087 0.6631755194 0.1857798793 H 0.0677642000 0 H2_0 H 0.3943929853 0.6245702810 0.2002585304 H 0.0677642000 0 H3_0 H 0.2881188030 0.5504003099 0.1181855256 H 0.0677642000 0 H8_0 H 0.4244619197 0.6077551019 -0.0538776711 H 0.1201610000 0 C3_0 C 0.2561125211 1.2077542321 -0.1071053312 C3 -0.3694294000 2 C7_0 C 0.1661862081 1.1309868873 0.0490879615 C3 -0.1393062000 2 N2_0 N 0.5304997650 0.8006868613 -0.2584130197 N -0.4826460000 1 N1_0 N 0.3306696708 1.1981188447 -0.2047458620 N 0.6580224000 2 C4_0 C 0.1907044205 1.3193754855 -0.0742666590 C3 -0.0094750000 2 C6_0 C 0.1012288927 1.2413833667 0.0795433188 C3 -0.1201610000 2 H7_0 H 0.1517893561 1.0608038755 0.0994675027 H 0.1201610000 0 O0_0 O 0.3206321360 1.2861440128 -0.2584140159 O1 -0.3770620000 2 O1_0 O 0.4068715608 1.0999739893 -0.2350917443 O1 -0.3770620000 2 C5_0 C 0.1146484035 1.3363965032 0.0184661716 C3 -0.1201610000 2 H4_0 H 0.2033192623 1.3910128532 -0.1236913369 H 0.1201610000 0 H6_0 H 0.0385507177 1.2540207982 0.1520789834 H 0.1201610000 0 H5_0 H 0.0640934579 1.4224789049 0.0443919863 H 0.1201610000 0 O1_1 O -0.0125525988 0.9097574499 0.2692248999 O1 -0.3770620000 2 N1_1 N -0.0798918787 1.0031763107 0.3066113843 N 0.6580224000 2 O0_1 O -0.0711531778 1.0972602508 0.2629645537 O1 -0.3770620000 2 C3_1 C -0.1668505747 1.0040331188 0.4012380754 C3 -0.3694294000 2 C2_1 C -0.2294049233 1.1064495159 0.4541047288 C3 0.4659746000 2 C4_1 C -0.1831509931 0.8972351618 0.4421266101 C3 -0.0094750000 2 N0_1 N -0.2126544023 1.2103932060 0.4138228304 N -0.5066723000 2 C7_1 C -0.3074795656 1.0941401658 0.5479585450 C3 -0.1393062000 2 C5_1 C -0.2563803563 0.8885555322 0.5349675891 C3 -0.1201610000 2 H4_1 H -0.1362963263 0.8227394587 0.3980976046 H 0.1201610000 0 C8_1 C -0.2337928420 1.3143575964 0.4550520195 C3 0.4517458000 2 H0_1 H -0.1686365375 1.2041645402 0.3416081041 H 0.3325750000 0 C6_1 C -0.3187991035 0.9879057019 0.5876573233 C3 -0.1201610000 2 H7_1 H -0.3657139449 1.1693008952 0.5896645656 H 0.1201610000 0 H5_1 H -0.2698217540 0.8063822069 0.5671459372 H 0.1201610000 0 S0_1 S -0.2401677022 1.3379626286 0.5789451449 S2 -0.0456008000 3 C9_1 C -0.2383760413 1.4175064990 0.4014863845 C3 -0.4854364000 2 H6_1 H -0.3812230028 0.9822293518 0.6598794888 H 0.1201610000 0 C11_1 C -0.2487332206 1.4832211186 0.5600435164 C3 0.0995224000 2 C0_1 C -0.2320929492 1.4251845174 0.2985749410 C2 0.5043514000 1 C10_1 C -0.2469380799 1.5123938928 0.4624311750 C3 -0.1193350000 2 C1_1 C -0.2580984396 1.5563588184 0.6458986468 C4 -0.1639421000 3 N2_1 N -0.2257616082 1.4317718036 0.2129257054 N -0.4826460000 1 H8_1 H -0.2533637414 1.5988707715 0.4328297641 H 0.1201610000 0 H1_1 H -0.3781585509 1.5539284366 0.6934784665 H 0.0677642000 0 H2_1 H -0.2705158343 1.6457758026 0.6214146347 H 0.0677642000 0 H3_1 H -0.1347773698 1.5302580355 0.6910088526 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 23.8801330487 _cell_length_b 3.9140244066 _cell_length_c 31.2918984989 _cell_angle_alpha 90.0000000000 _cell_angle_beta 125.9664758311 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6676099589 0.6228722397 1.0023730711 S2 -0.0456008000 3 C8_0 C 0.6808681663 0.4988831903 1.0606745561 C3 0.4517458000 2 C11_0 C 0.5824990217 0.4807977983 0.9640314557 C3 0.0995224000 2 N0_0 N 0.7390957273 0.5506214382 1.1111915784 N -0.5066723000 2 C9_0 C 0.6208483180 0.3435697218 1.0499800968 C3 -0.4854364000 2 C1_0 C 0.5386633755 0.5229318949 0.9056559963 C4 -0.1639421000 3 C10_0 C 0.5655712938 0.3374456284 0.9949264181 C3 -0.1193350000 2 C2_0 C 0.8013813034 0.6980924086 1.1294480298 C3 0.4659746000 2 H0_0 H 0.7359585144 0.4854144180 1.1417920385 H 0.3325750000 0 C0_0 C 0.6168958489 0.2055210131 1.0896982873 C2 0.5043514000 1 H1_0 H 0.5591232432 0.3786731287 0.8874747664 H 0.0677642000 0 H2_0 H 0.5355627994 0.7912338449 0.8942583196 H 0.0677642000 0 H3_0 H 0.4861090240 0.4340039395 0.8891370250 H 0.0677642000 0 H8_0 H 0.5149445561 0.2284932228 0.9788460789 H 0.1201610000 0 C3_0 C 0.8519584490 0.7610656639 1.1848234753 C3 -0.3694294000 2 C7_0 C 0.8195982617 0.7947164122 1.0955760616 C3 -0.1393062000 2 N2_0 N 0.6141619298 0.0852842596 1.1227242601 N -0.4826460000 1 N1_0 N 0.8424242117 0.6577643451 1.2240975922 N 0.6580224000 2 C4_0 C 0.9149954886 0.9227669766 1.2031670053 C3 -0.0094750000 2 C6_0 C 0.8821006082 0.9499619024 1.1146025956 C3 -0.1201610000 2 H7_0 H 0.7858229684 0.7376016903 1.0536180717 H 0.1201610000 0 O0_0 O 0.8886117908 0.7198000430 1.2716014267 O1 -0.3770620000 2 O1_0 O 0.7875588841 0.5005203952 1.2098537363 O1 -0.3770620000 2 C5_0 C 0.9305289128 1.0174307254 1.1687329019 C3 -0.1201610000 2 H4_0 H 0.9508446969 0.9707374958 1.2453351022 H 0.1201610000 0 H6_0 H 0.8926796743 1.0181145567 1.0862340924 H 0.1201610000 0 H5_0 H 0.9797308740 1.1398290575 1.1834661604 H 0.1201610000 0 N2_1 N 0.8226105083 0.6068997916 0.9952029133 N -0.4826460000 1 C0_1 C 0.8393679786 0.5715528708 0.9670054496 C2 0.5043514000 1 C9_1 C 0.8594840370 0.5321924325 0.9330347641 C3 -0.4854364000 2 C8_1 C 0.8172688702 0.3793978172 0.8829501945 C3 0.4517458000 2 C10_1 C 0.9237462402 0.6499576340 0.9448194032 C3 -0.1193350000 2 S0_1 S 0.8579403424 0.3911430400 0.8519803601 S2 -0.0456008000 3 N0_1 N 0.7529538539 0.2525366247 0.8630991899 N -0.5066723000 2 C11_1 C 0.9310903061 0.5908191393 0.9052917083 C3 0.0995224000 2 H8_1 H 0.9629433002 0.7744213359 0.9818396852 H 0.1201610000 0 C2_1 C 0.7054433493 0.0821785849 0.8170794392 C3 0.4659746000 2 H0_1 H 0.7348043007 0.2842398831 0.8859783565 H 0.3325750000 0 C1_1 C 0.9900639183 0.6829939346 0.9032480451 C4 -0.1639421000 3 C3_1 C 0.6401959876 -0.0170688964 0.8057867567 C3 -0.3694294000 2 C7_1 C 0.7170988302 -0.0037752171 0.7791251497 C3 -0.1393062000 2 H1_1 H 1.0135029556 0.4584581889 0.8983708987 H 0.0677642000 0 H2_1 H 0.9732615412 0.8563526944 0.8701019253 H 0.0677642000 0 H3_1 H 1.0305672024 0.8098828518 0.9401789105 H 0.0677642000 0 N1_1 N 0.6209647800 0.0597965823 0.8404037885 N 0.6580224000 2 C4_1 C 0.5910339601 -0.1937170814 0.7590693167 C3 -0.0094750000 2 C6_1 C 0.6680895751 -0.1790257547 0.7334883748 C3 -0.1201610000 2 H7_1 H 0.7652395830 0.0649643808 0.7849600501 H 0.1201610000 0 O0_1 O 0.5625140009 -0.0247272371 0.8272600291 O1 -0.3770620000 2 O1_1 O 0.6634988790 0.2135106994 0.8836625683 O1 -0.3770620000 2 C5_1 C 0.6047004209 -0.2764467803 0.7231772433 C3 -0.1201610000 2 H4_1 H 0.5422801269 -0.2645834751 0.7520845584 H 0.1201610000 0 H6_1 H 0.6790304088 -0.2430881719 0.7052309387 H 0.1201610000 0 H5_1 H 0.5671650127 -0.4191058962 0.6876196808 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_203 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.0065142025 _cell_length_b 30.2960971254 _cell_length_c 15.6255001171 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.4917290286 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5997220338 0.8099155474 0.0794239060 S2 -0.0456008000 3 C8_0 C -0.6277581312 0.8631028312 0.1185774595 C3 0.4517458000 2 C11_0 C -0.8608296104 0.8170944282 0.0065635052 C3 0.0995224000 2 N0_0 N -0.4768404159 0.8826558443 0.1816894568 N -0.5066723000 2 C9_0 C -0.8357101572 0.8854053659 0.0758719721 C3 -0.4854364000 2 C1_0 C -0.9462533711 0.7805906940 -0.0515198962 C4 -0.1639421000 3 C10_0 C -0.9647538131 0.8587747291 0.0125066592 C3 -0.1193350000 2 C2_0 C -0.2777911989 0.8666642794 0.2337817204 C3 0.4659746000 2 H0_0 H -0.5178056168 0.9154433197 0.1951804844 H 0.3325750000 0 C0_0 C -0.9129500746 0.9287498062 0.0964843797 C2 0.5043514000 1 H1_0 H -1.1033872414 0.7925912905 -0.0949097048 H 0.0677642000 0 H2_0 H -1.0256835422 0.7524470859 -0.0154097877 H 0.0677642000 0 H3_0 H -0.7793627526 0.7683434250 -0.0900838870 H 0.0677642000 0 H8_0 H -1.1298806101 0.8705353359 -0.0271018166 H 0.1201610000 0 C3_0 C -0.1390346982 0.8955663904 0.2918460658 C3 -0.3694294000 2 C7_0 C -0.1962794731 0.8220616204 0.2331812340 C3 -0.1393062000 2 N2_0 N -0.9780130574 0.9646607348 0.1148334972 N -0.4826460000 1 N1_0 N -0.2077486367 0.9412978356 0.3016171574 N 0.6580224000 2 C4_0 C 0.0737857784 0.8798712921 0.3427665178 C3 -0.0094750000 2 C6_0 C 0.0128011229 0.8072924775 0.2840328192 C3 -0.1201610000 2 H7_0 H -0.3007840588 0.7979734395 0.1937737692 H 0.1201610000 0 O0_0 O -0.0664635185 0.9652370843 0.3486163109 O1 -0.3770620000 2 O1_0 O -0.4126165686 0.9563197756 0.2635180185 O1 -0.3770620000 2 C5_0 C 0.1509703223 0.8361319124 0.3391831106 C3 -0.1201610000 2 H4_0 H 0.1751589584 0.9034048811 0.3844214279 H 0.1201610000 0 H6_0 H 0.0694263291 0.7726285685 0.2802924179 H 0.1201610000 0 H5_0 H 0.3167364851 0.8241203847 0.3782920356 H 0.1201610000 0 O1_1 O -0.5086049356 0.7058275505 0.0142123671 O1 -0.3770620000 2 N1_1 N -0.6602549320 0.6842016576 0.0612474686 N 0.6580224000 2 O0_1 O -0.8561114033 0.7021316572 0.0983629506 O1 -0.3770620000 2 C3_1 C -0.6140178697 0.6377424209 0.0727044206 C3 -0.3694294000 2 C2_1 C -0.7645091671 0.6114192440 0.1315820981 C3 0.4659746000 2 C4_1 C -0.4109571112 0.6187953109 0.0231008826 C3 -0.0094750000 2 N0_1 N -0.9564624796 0.6306114876 0.1812542414 N -0.5066723000 2 C7_1 C -0.7016058726 0.5660223832 0.1353536248 C3 -0.1393062000 2 C5_1 C -0.3537599563 0.5742505363 0.0290294740 C3 -0.1201610000 2 H4_1 H -0.3006955882 0.6404495753 -0.0194872535 H 0.1201610000 0 C8_1 C -1.1176608132 0.6140107043 0.2440105916 C3 0.4517458000 2 H0_1 H -0.9811697824 0.6636547235 0.1656331153 H 0.3325750000 0 C6_1 C -0.5014441718 0.5480271686 0.0857503622 C3 -0.1201610000 2 H7_1 H -0.8114344832 0.5439178765 0.1769893756 H 0.1201610000 0 H5_1 H -0.1962357985 0.5597402205 -0.0095202079 H 0.1201610000 0 S0_1 S -1.1130394176 0.5613784798 0.2868271747 S2 -0.0456008000 3 C9_1 C -1.3162519687 0.6394730045 0.2834725591 C3 -0.4854364000 2 H6_1 H -0.4590006442 0.5128813615 0.0921819343 H 0.1201610000 0 C11_1 C -1.3758493967 0.5725948984 0.3555854060 C3 0.0995224000 2 C0_1 C -1.3694062644 0.6837106234 0.2616951574 C2 0.5043514000 1 C10_1 C -1.4608487232 0.6152975066 0.3463529045 C3 -0.1193350000 2 C1_1 C -1.4815175495 0.5380583838 0.4139788815 C4 -0.1639421000 3 N2_1 N -1.4146787571 0.7205188817 0.2435558976 N -0.4826460000 1 H8_1 H -1.6233914210 0.6293927900 0.3832547090 H 0.1201610000 0 H1_1 H -1.5616807434 0.5096658957 0.3783913821 H 0.0677642000 0 H2_1 H -1.6447563440 0.5520712746 0.4515447398 H 0.0677642000 0 H3_1 H -1.3265255375 0.5257368939 0.4579928222 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_204 _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 3.9118013308 _cell_length_b 30.7777951005 _cell_length_c 19.8031045185 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.7524930296 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2880911511 -0.2913935072 0.0966902660 S2 -0.0456008000 3 C8_0 C -1.4425943298 -0.3431467299 0.1148543621 C3 0.4517458000 2 C11_0 C -1.3571425520 -0.2949643742 0.0118966258 C3 0.0995224000 2 N0_0 N -1.4610942825 -0.3648746531 0.1756900197 N -0.5066723000 2 C9_0 C -1.5495650548 -0.3621777569 0.0565447789 C3 -0.4854364000 2 C1_0 C -1.2622950698 -0.2583672997 -0.0359753497 C4 -0.1639421000 3 C10_0 C -1.4983168736 -0.3342434529 -0.0013683903 C3 -0.1193350000 2 C2_0 C -1.3804269261 -0.3528828376 0.2382716280 C3 0.4659746000 2 H0_0 H -1.5493586225 -0.3967058759 0.1761360452 H 0.3325750000 0 C0_0 C -1.6972702446 -0.4039219044 0.0578115884 C2 0.5043514000 1 H1_0 H -1.3441501193 -0.2660601910 -0.0855589008 H 0.0677642000 0 H2_0 H -0.9826974988 -0.2530633187 -0.0437715826 H 0.0677642000 0 H3_0 H -1.3831619657 -0.2279036078 -0.0164511255 H 0.0677642000 0 H8_0 H -1.5651121339 -0.3429653333 -0.0512632538 H 0.1201610000 0 C3_0 C -1.4270242607 -0.3830937724 0.2938979956 C3 -0.3694294000 2 C7_0 C -1.2540351262 -0.3112435626 0.2524403190 C3 -0.1393062000 2 N2_0 N -1.8252110346 -0.4384136223 0.0608127302 N -0.4826460000 1 N1_0 N -1.5788803076 -0.4251327362 0.2884395029 N 0.6580224000 2 C4_0 C -1.3360427559 -0.3718020199 0.3580675762 C3 -0.0094750000 2 C6_0 C -1.1704506708 -0.3006077113 0.3162244787 C3 -0.1201610000 2 H7_0 H -1.2242030471 -0.2864032491 0.2130980536 H 0.1201610000 0 O0_0 O -1.6516084220 -0.4381849044 0.2312523319 O1 -0.3770620000 2 O1_0 O -1.6415273373 -0.4479574995 0.3406671745 O1 -0.3770620000 2 C5_0 C -1.2067080117 -0.3311143852 0.3695094537 C3 -0.1201610000 2 H4_0 H -1.3718919720 -0.3962640354 0.3979434554 H 0.1201610000 0 H6_0 H -1.0806292089 -0.2677331561 0.3242633791 H 0.1201610000 0 H5_0 H -1.1376529500 -0.3227201264 0.4194606823 H 0.1201610000 0 O0_1 O -0.8671165557 -0.1995344901 0.0608409707 O1 -0.3770620000 2 N1_1 N -0.8298908472 -0.1753259327 0.1100104928 N 0.6580224000 2 O1_1 O -0.6987260348 -0.1892415107 0.1611457780 O1 -0.3770620000 2 C3_1 C -0.9342562305 -0.1307298311 0.1077958485 C3 -0.3694294000 2 C2_1 C -0.8937756892 -0.1003816228 0.1612500664 C3 0.4659746000 2 C4_1 C -1.0742907039 -0.1174524376 0.0491152235 C3 -0.0094750000 2 N0_1 N -0.7606215809 -0.1139897122 0.2183096884 N -0.5066723000 2 C7_1 C -0.9960513459 -0.0570079388 0.1510029726 C3 -0.1393062000 2 C5_1 C -1.1722490472 -0.0748844621 0.0411273745 C3 -0.1201610000 2 H4_1 H -1.1024589938 -0.1420143805 0.0107110433 H 0.1201610000 0 C8_1 C -0.7166584668 -0.0932255530 0.2779088944 C3 0.4517458000 2 H0_1 H -0.7003336325 -0.1468562482 0.2154024882 H 0.3325750000 0 C6_1 C -1.1310994879 -0.0445666863 0.0926528502 C3 -0.1201610000 2 H7_1 H -0.9660275037 -0.0322999456 0.1890571590 H 0.1201610000 0 H5_1 H -1.2824328577 -0.0650569586 -0.0043538113 H 0.1201610000 0 S0_1 S -0.8318430494 -0.0405934048 0.3008181346 S2 -0.0456008000 3 C9_1 C -0.5784126818 -0.1141729371 0.3313833848 C3 -0.4854364000 2 H6_1 H -1.2053195270 -0.0107070504 0.0869752886 H 0.1201610000 0 C11_1 C -0.7087617781 -0.0463992308 0.3816496199 C3 0.0995224000 2 C0_1 C -0.4428446184 -0.1566281782 0.3261700738 C2 0.5043514000 1 C10_1 C -0.5791569402 -0.0870515030 0.3898887008 C3 -0.1193350000 2 C1_1 C -0.7512315283 -0.0101178261 0.4317658724 C4 -0.1639421000 3 N2_1 N -0.3205804659 -0.1914269421 0.3212287077 N -0.4826460000 1 H8_1 H -0.4840151751 -0.0973412222 0.4365606402 H 0.1201610000 0 H1_1 H -0.6437063996 -0.0198750925 0.4780345875 H 0.0677642000 0 H2_1 H -0.6215852417 0.0195010338 0.4108607724 H 0.0677642000 0 H3_1 H -1.0243125408 -0.0022570899 0.4460792725 H 0.0677642000 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 4.8499141536 _cell_length_b 23.2182172219 _cell_length_c 10.6466522524 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.9791014670 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1248557054 0.8824285749 0.2330596689 S2 -0.0456008000 3 C8_0 C 0.0873772591 0.8671371215 0.3455248488 C3 0.4517458000 2 C11_0 C -0.0913985274 0.9563295296 0.2505080166 C3 0.0995224000 2 N0_0 N 0.1609323695 0.8138356311 0.3842462295 N -0.5066723000 2 C9_0 C 0.1818262100 0.9185903031 0.3948537005 C3 -0.4854364000 2 C1_0 C -0.2409091635 0.9960698661 0.1723409423 C4 -0.1639421000 3 C10_0 C 0.0779972911 0.9687869875 0.3396457177 C3 -0.1193350000 2 C2_0 C 0.0890329030 0.7592938222 0.3522698942 C3 0.4659746000 2 H0_0 H 0.2962610283 0.8126060396 0.4517619754 H 0.3325750000 0 C0_0 C 0.3577666040 0.9188849981 0.4896729950 C2 0.5043514000 1 H1_0 H -0.0985881590 1.0142904198 0.0925864239 H 0.0677642000 0 H2_0 H -0.3343242523 1.0318896913 0.2309974927 H 0.0677642000 0 H3_0 H -0.4088313448 0.9737510406 0.1326824562 H 0.0677642000 0 H8_0 H 0.1307528463 1.0121675883 0.3670135692 H 0.1201610000 0 C3_0 C 0.1985509416 0.7105640380 0.4123122282 C3 -0.3694294000 2 C7_0 C -0.0916743670 0.7471535374 0.2623121801 C3 -0.1393062000 2 N2_0 N 0.5036395265 0.9174751687 0.5686324419 N -0.4826460000 1 N1_0 N 0.3837765972 0.7163340812 0.5048544646 N 0.6580224000 2 C4_0 C 0.1268222501 0.6540411915 0.3822649557 C3 -0.0094750000 2 C6_0 C -0.1585548890 0.6910725994 0.2341456737 C3 -0.1201610000 2 H7_0 H -0.1840573121 0.7818049037 0.2133283487 H 0.1201610000 0 O0_0 O 0.4653511634 0.6726148172 0.5567624653 O1 -0.3770620000 2 O1_0 O 0.4624261636 0.7662833314 0.5333739518 O1 -0.3770620000 2 C5_0 C -0.0503070006 0.6440180315 0.2940548569 C3 -0.1201610000 2 H4_0 H 0.2175427631 0.6191636625 0.4309145426 H 0.1201610000 0 H6_0 H -0.2984583332 0.6838797824 0.1642517208 H 0.1201610000 0 H5_0 H -0.1061137589 0.6003805142 0.2701777441 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_206 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1155264617 _cell_length_b 9.1966445703 _cell_length_c 16.8723347845 _cell_angle_alpha 101.2255742258 _cell_angle_beta 84.1037052055 _cell_angle_gamma 74.0294813926 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6445334971 0.8574153826 0.3395495358 S2 -0.0456008000 3 C8_0 C 0.6396951467 0.8230732529 0.4368553354 C3 0.4517458000 2 C11_0 C 0.8205889061 0.9301499934 0.3463808867 C3 0.0995224000 2 N0_0 N 0.5248068056 0.7659615149 0.4768212181 N -0.5066723000 2 C9_0 C 0.7708649307 0.8690106524 0.4734085785 C3 -0.4854364000 2 C1_0 C 0.8958495696 0.9834614348 0.2769501370 C4 -0.1639421000 3 C10_0 C 0.8717923564 0.9285411904 0.4209510943 C3 -0.1193350000 2 C2_0 C 0.4018807700 0.7000290345 0.4505053103 C3 0.4659746000 2 H0_0 H 0.5318782749 0.7659370888 0.5379076950 H 0.3325750000 0 C0_0 C 0.7954310264 0.8583451684 0.5537916603 C2 0.5043514000 1 H1_0 H 0.9760123122 1.0558596697 0.2998443648 H 0.0677642000 0 H2_0 H 0.7934904943 1.0521028859 0.2495306726 H 0.0677642000 0 H3_0 H 0.9804354146 0.8862829622 0.2280117884 H 0.0677642000 0 H8_0 H 0.9811832108 0.9672364427 0.4374505869 H 0.1201610000 0 C3_0 C 0.3061640764 0.6394066019 0.5052695943 C3 -0.3694294000 2 C7_0 C 0.3643824638 0.6845187993 0.3700198423 C3 -0.1393062000 2 N2_0 N 0.8137092744 0.8496250310 0.6209229888 N -0.4826460000 1 N1_0 N 0.3260911388 0.6512826182 0.5896312032 N 0.6580224000 2 C4_0 C 0.1886863080 0.5617439252 0.4774982862 C3 -0.0094750000 2 C6_0 C 0.2456590700 0.6100955284 0.3444920707 C3 -0.1201610000 2 H7_0 H 0.4301154840 0.7293621324 0.3254359726 H 0.1201610000 0 O0_0 O 0.4343190439 0.7156565770 0.6175054818 O1 -0.3770620000 2 O1_0 O 0.2364869956 0.5982256941 0.6340575833 O1 -0.3770620000 2 C5_0 C 0.1584708346 0.5455254216 0.3977125040 C3 -0.1201610000 2 H4_0 H 0.1244106548 0.5146050668 0.5214021119 H 0.1201610000 0 H6_0 H 0.2233306148 0.6016618391 0.2814336798 H 0.1201610000 0 H5_0 H 0.0698843853 0.4825127018 0.3760971722 H 0.1201610000 0 H5_1 H 0.8282910476 0.5151515440 0.2519069119 H 0.1201610000 0 C5_1 C 0.9259967333 0.4669971562 0.1968548123 C3 -0.1201610000 2 C4_1 C 0.9807491220 0.5632592880 0.1540009870 C3 -0.0094750000 2 C6_1 C 0.9983914790 0.3052283932 0.1682306067 C3 -0.1201610000 2 C3_1 C 1.1076484394 0.5018476530 0.0831538016 C3 -0.3694294000 2 H4_1 H 0.9281181731 0.6890005211 0.1736206850 H 0.1201610000 0 C7_1 C 1.1198878150 0.2418310835 0.0973338200 C3 -0.1393062000 2 H6_1 H 0.9586171106 0.2281497607 0.2024417640 H 0.1201610000 0 N1_1 N 1.1586766813 0.6123978726 0.0443580773 N 0.6580224000 2 C2_1 C 1.1791612985 0.3369097261 0.0519194711 C3 0.4659746000 2 H7_1 H 1.1735519953 0.1160517853 0.0774711124 H 0.1201610000 0 O0_1 O 1.0783506550 0.7532987887 0.0693831016 O1 -0.3770620000 2 O1_1 O 1.2849949945 0.5634030397 -0.0145170534 O1 -0.3770620000 2 N0_1 N 1.2980256011 0.2777992527 -0.0189350459 N -0.5066723000 2 C8_1 C 1.3628961368 0.1304460089 -0.0680859657 C3 0.4517458000 2 H0_1 H 1.3373695898 0.3647571789 -0.0386933694 H 0.3325750000 0 S0_1 S 1.3006857303 -0.0315459703 -0.0590203039 S2 -0.0456008000 3 C9_1 C 1.4906641144 0.0928592971 -0.1379259908 C3 -0.4854364000 2 C11_1 C 1.4430235329 -0.1484520220 -0.1467451189 C3 0.0995224000 2 C0_1 C 1.5665034852 0.2025706145 -0.1603060505 C2 0.5043514000 1 C10_1 C 1.5337007691 -0.0654240041 -0.1821308741 C3 -0.1193350000 2 C1_1 C 1.4560487917 -0.3165016634 -0.1724885159 C4 -0.1639421000 3 N2_1 N 1.6278056499 0.2955517951 -0.1780776434 N -0.4826460000 1 H8_1 H 1.6296149683 -0.1144025303 -0.2379552715 H 0.1201610000 0 H1_1 H 1.3568856242 -0.3464789112 -0.1355064679 H 0.0677642000 0 H2_1 H 1.5826634289 -0.3907341067 -0.1653479953 H 0.0677642000 0 H3_1 H 1.4426159266 -0.3467784779 -0.2372769171 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_207 _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 10.0543574103 _cell_length_b 14.6376939433 _cell_length_c 16.4041424422 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5279631027 0.8432085557 0.5830345234 S2 -0.0456008000 3 C8_0 C 0.4781181075 0.8663453755 0.6816298374 C3 0.4517458000 2 C11_0 C 0.6532702796 0.7690145123 0.6140893989 C3 0.0995224000 2 N0_0 N 0.3791488652 0.9244412254 0.7061269675 N -0.5066723000 2 C9_0 C 0.5569451854 0.8166524710 0.7369218376 C3 -0.4854364000 2 C1_0 C 0.7401556573 0.7247804738 0.5521105899 C4 -0.1639421000 3 C10_0 C 0.6558328102 0.7622229308 0.6973330225 C3 -0.1193350000 2 C2_0 C 0.2914318067 0.9778093567 0.6634458160 C3 0.4659746000 2 H0_0 H 0.3653903305 0.9318412691 0.7685155111 H 0.3325750000 0 C0_0 C 0.5388178512 0.8216003071 0.8219942733 C2 0.5043514000 1 H1_0 H 0.7952733306 0.6683833091 0.5803346607 H 0.0677642000 0 H2_0 H 0.8139015022 0.7733176238 0.5281651022 H 0.0677642000 0 H3_0 H 0.6823509050 0.6983794708 0.5003894264 H 0.0677642000 0 H8_0 H 0.7269247766 0.7202504169 0.7304898599 H 0.1201610000 0 C3_0 C 0.1922169366 1.0298110925 0.7061216340 C3 -0.3694294000 2 C7_0 C 0.2898291124 0.9836448391 0.5775643605 C3 -0.1393062000 2 N2_0 N 0.5235408733 0.8275972201 0.8925867778 N -0.4826460000 1 N1_0 N 0.1847335337 1.0327559668 0.7932055239 N 0.6580224000 2 C4_0 C 0.0955958036 1.0801736530 0.6632793498 C3 -0.0094750000 2 C6_0 C 0.1942173812 1.0338174979 0.5366028672 C3 -0.1201610000 2 H7_0 H 0.3643484000 0.9477679213 0.5418291774 H 0.1201610000 0 O0_0 O 0.2718987972 0.9909355548 0.8351172032 O1 -0.3770620000 2 O1_0 O 0.0938702690 1.0770884733 0.8267855602 O1 -0.3770620000 2 C5_0 C 0.0952472043 1.0818437259 0.5791883225 C3 -0.1201610000 2 H4_0 H 0.0216551465 1.1173096061 0.6985038206 H 0.1201610000 0 H6_0 H 0.1963915989 1.0348351805 0.4701897128 H 0.1201610000 0 H5_0 H 0.0198355302 1.1198155441 0.5458130025 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_208 _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 40.5611724316 _cell_length_b 3.8694767082 _cell_length_c 15.1556277727 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.9441537940 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9119573631 0.4451710266 -0.4010443318 S2 -0.0456008000 3 C8_0 C -0.9020777262 0.5627347323 -0.5068814928 C3 0.4517458000 2 C11_0 C -0.9525977868 0.5819300879 -0.4157827913 C3 0.0995224000 2 N0_0 N -0.8725765806 0.5158690384 -0.5467483242 N -0.5066723000 2 C9_0 C -0.9295818621 0.7098384657 -0.5513913520 C3 -0.4854364000 2 C1_0 C -0.9762035459 0.5505720320 -0.3429962792 C4 -0.1639421000 3 C10_0 C -0.9580248691 0.7158083115 -0.4985358143 C3 -0.1193350000 2 C2_0 C -0.8433236575 0.3739634718 -0.5168839539 C3 0.4659746000 2 H0_0 H -0.8717574517 0.5824608274 -0.6129636757 H 0.3325750000 0 C0_0 C -0.9284264784 0.8396191482 -0.6379569616 C2 0.5043514000 1 H1_0 H -0.9668411485 0.6862696400 -0.2836181216 H 0.0677642000 0 H2_0 H -0.9802034257 0.2799841909 -0.3242319508 H 0.0677642000 0 H3_0 H -1.0000766902 0.6624115036 -0.3639657678 H 0.0677642000 0 H8_0 H -0.9817147579 0.8171904553 -0.5220511263 H 0.1201610000 0 C3_0 C -0.8171542727 0.3199868439 -0.5768212600 C3 -0.3694294000 2 C7_0 C -0.8371167766 0.2746923716 -0.4281775529 C3 -0.1393062000 2 N2_0 N -0.9269132401 0.9514765754 -0.7095761380 N -0.4826460000 1 N1_0 N -0.8195033745 0.4219606930 -0.6677801106 N 0.6580224000 2 C4_0 C -0.7872962464 0.1669146635 -0.5476819107 C3 -0.0094750000 2 C6_0 C -0.8074777723 0.1254100656 -0.4009309460 C3 -0.1201610000 2 H7_0 H -0.8553442949 0.3223865736 -0.3786357398 H 0.1201610000 0 O0_0 O -0.8450613217 0.5791401914 -0.6969194721 O1 -0.3770620000 2 O1_0 O -0.7961016121 0.3576179767 -0.7165695796 O1 -0.3770620000 2 C5_0 C -0.7823567700 0.0682428109 -0.4607686210 C3 -0.1201610000 2 H4_0 H -0.7681742913 0.1299562070 -0.5953009814 H 0.1201610000 0 H6_0 H -0.8038695657 0.0543231612 -0.3317330221 H 0.1201610000 0 H5_0 H -0.7590100934 -0.0485373534 -0.4396616481 H 0.1201610000 0 H5_1 H -0.7478275266 0.5481427187 -0.3217963134 H 0.1201610000 0 C5_1 C -0.7245228433 0.4309436481 -0.3004886793 C3 -0.1201610000 2 C4_1 C -0.7196667638 0.3330874540 -0.2134893030 C3 -0.0094750000 2 C6_1 C -0.6993767976 0.3723473388 -0.3601676526 C3 -0.1201610000 2 C3_1 C -0.6898671356 0.1793942343 -0.1841167207 C3 -0.3694294000 2 H4_1 H -0.7388161781 0.3710860430 -0.1659990897 H 0.1201610000 0 C7_1 C -0.6697977993 0.2223447949 -0.3326916479 C3 -0.1393062000 2 H6_1 H -0.7029256565 0.4427171176 -0.4294278646 H 0.1201610000 0 N1_1 N -0.6875932115 0.0785138306 -0.0930736027 N 0.6580224000 2 C2_1 C -0.6636812037 0.1237717136 -0.2438994629 C3 0.4659746000 2 H7_1 H -0.6515651584 0.1730958968 -0.3821303858 H 0.1201610000 0 O0_1 O -0.6621486722 -0.0802712971 -0.0637971041 O1 -0.3770620000 2 O1_1 O -0.7109482207 0.1454704403 -0.0443520132 O1 -0.3770620000 2 N0_1 N -0.6345062276 -0.0193264301 -0.2138546893 N -0.5066723000 2 C8_1 C -0.6049899302 -0.0673302740 -0.2535638716 C3 0.4517458000 2 H0_1 H -0.6354179000 -0.0863923115 -0.1476897727 H 0.3325750000 0 S0_1 S -0.5947930258 0.0564044701 -0.3587189136 S2 -0.0456008000 3 C9_1 C -0.5777020592 -0.2196919824 -0.2093385096 C3 -0.4854364000 2 C11_1 C -0.5542587047 -0.0839074163 -0.3439989854 C3 0.0995224000 2 C0_1 C -0.5789395956 -0.3514104938 -0.1229437514 C2 0.5043514000 1 C10_1 C -0.5491873357 -0.2254046408 -0.2619357145 C3 -0.1193350000 2 C1_1 C -0.5303999792 -0.0439408295 -0.4160260259 C4 -0.1639421000 3 N2_1 N -0.5803801393 -0.4633926959 -0.0513185839 N -0.4826460000 1 H8_1 H -0.5258914844 -0.3375921984 -0.2388692069 H 0.1201610000 0 H1_1 H -0.5063761788 -0.1516692686 -0.3948072247 H 0.0677642000 0 H2_1 H -0.5392148761 -0.1775722977 -0.4763209859 H 0.0677642000 0 H3_1 H -0.5268523803 0.2287991402 -0.4333716273 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_209 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6222298826 _cell_length_b 11.4574242686 _cell_length_c 13.7768012651 _cell_angle_alpha 95.9739174471 _cell_angle_beta 87.8794160700 _cell_angle_gamma 97.7178196237 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2084801462 0.9348881193 0.0852133992 S2 -0.0456008000 3 C8_0 C 0.2853278415 0.9504758469 -0.0326548170 C3 0.4517458000 2 C11_0 C 0.2419380363 0.7869792339 0.0775930460 C3 0.0995224000 2 N0_0 N 0.3027690337 1.0514942670 -0.0792523463 N -0.5066723000 2 C9_0 C 0.3341302094 0.8429933746 -0.0766035377 C3 -0.4854364000 2 C1_0 C 0.1977403374 0.7176602443 0.1632001185 C4 -0.1639421000 3 C10_0 C 0.3087514643 0.7514353896 -0.0126751137 C3 -0.1193350000 2 C2_0 C 0.2631996064 1.1630291080 -0.0503872561 C3 0.4659746000 2 H0_0 H 0.3589468453 1.0465559988 -0.1490191472 H 0.3325750000 0 C0_0 C 0.4042915818 0.8315537272 -0.1725218893 C2 0.5043514000 1 H1_0 H 0.0544966502 0.6906235811 0.1714402361 H 0.0677642000 0 H2_0 H 0.2422640977 0.7690951585 0.2315202579 H 0.0677642000 0 H3_0 H 0.2625249932 0.6371281665 0.1542203065 H 0.0677642000 0 H8_0 H 0.3407856339 0.6626187628 -0.0342728860 H 0.1201610000 0 C3_0 C 0.2957413022 1.2535423978 -0.1159867289 C3 -0.3694294000 2 C7_0 C 0.1886182561 1.1957143598 0.0423909192 C3 -0.1393062000 2 N2_0 N 0.4631698867 0.8264561137 -0.2523696534 N -0.4826460000 1 N1_0 N 0.3684565631 1.2326954817 -0.2126200687 N 0.6580224000 2 C4_0 C 0.2558489556 1.3687913223 -0.0878399349 C3 -0.0094750000 2 C6_0 C 0.1492591733 1.3093566316 0.0683438810 C3 -0.1201610000 2 H7_0 H 0.1586484622 1.1314133431 0.0953427049 H 0.1201610000 0 O0_0 O 0.3814707276 1.3127064518 -0.2683973022 O1 -0.3770620000 2 O1_0 O 0.4200943631 1.1333337400 -0.2399165017 O1 -0.3770620000 2 C5_0 C 0.1837690241 1.3971236632 0.0035934552 C3 -0.1201610000 2 H4_0 H 0.2797037461 1.4336668189 -0.1407744001 H 0.1201610000 0 H6_0 H 0.0873775171 1.3303912043 0.1394358319 H 0.1201610000 0 H5_0 H 0.1502616413 1.4858380473 0.0244817451 H 0.1201610000 0 O1_1 O -0.0223172339 0.9290867045 0.2685492684 O1 -0.3770620000 2 N1_1 N -0.0689363577 1.0217639433 0.3112308630 N 0.6580224000 2 O0_1 O -0.0384017482 1.1193752010 0.2740206528 O1 -0.3770620000 2 C3_1 C -0.1579427056 1.0172559048 0.4043907607 C3 -0.3694294000 2 C2_1 C -0.2121344151 1.1197457616 0.4600373871 C3 0.4659746000 2 C4_1 C -0.1885519538 0.9056475358 0.4402426306 C3 -0.0094750000 2 N0_1 N -0.1791247559 1.2288657848 0.4256070763 N -0.5066723000 2 C7_1 C -0.2999324131 1.1014687073 0.5503624714 C3 -0.1393062000 2 C5_1 C -0.2712708931 0.8921900742 0.5298797534 C3 -0.1201610000 2 H4_1 H -0.1446246981 0.8312932821 0.3947206415 H 0.1201610000 0 C8_1 C -0.2150535191 1.3375212531 0.4668951923 C3 0.4517458000 2 H0_1 H -0.1278224079 1.2233493564 0.3550204248 H 0.3325750000 0 C6_1 C -0.3277659642 0.9911397151 0.5846398124 C3 -0.1201610000 2 H7_1 H -0.3543120795 1.1737749241 0.5933642266 H 0.1201610000 0 H5_1 H -0.2943285989 0.8060202262 0.5578357420 H 0.1201610000 0 S0_1 S -0.2608023718 1.3748231707 0.5889042274 S2 -0.0456008000 3 C9_1 C -0.2106575971 1.4377842126 0.4157703044 C3 -0.4854364000 2 H6_1 H -0.3974350685 0.9805446127 0.6542230812 H 0.1201610000 0 C11_1 C -0.2776773565 1.5208072710 0.5729542261 C3 0.0995224000 2 C0_1 C -0.1701557974 1.4362444607 0.3150785728 C2 0.5043514000 1 C10_1 C -0.2479481223 1.5407152068 0.4770639432 C3 -0.1193350000 2 C1_1 C -0.3222162693 1.6016247643 0.6599786425 C4 -0.1639421000 3 N2_1 N -0.1332939444 1.4344945566 0.2316395082 N -0.4826460000 1 H8_1 H -0.2565573660 1.6245804663 0.4483051519 H 0.1201610000 0 H1_1 H -0.3944752715 1.5518922481 0.7163407516 H 0.0677642000 0 H2_1 H -0.4068861124 1.6654454252 0.6408363165 H 0.0677642000 0 H3_1 H -0.2028171451 1.6520407727 0.6935400919 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_210 _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 14.9699906606 _cell_length_b 21.1683360450 _cell_length_c 7.5090083763 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0384485187 0.1251063952 0.8956305204 S2 -0.0456008000 3 C8_0 C -0.0749425232 0.1124077318 0.8731930962 C3 0.4517458000 2 C11_0 C 0.0233871587 0.1952808872 1.0114335260 C3 0.0995224000 2 N0_0 N -0.1145956453 0.0622263247 0.7896562514 N -0.5066723000 2 C9_0 C -0.1226098517 0.1621783103 0.9525374891 C3 -0.4854364000 2 C1_0 C 0.1031371276 0.2301021685 1.0792583476 C4 -0.1639421000 3 C10_0 C -0.0655136424 0.2087552153 1.0305802360 C3 -0.1193350000 2 C2_0 C -0.0805318681 0.0062774285 0.7280440602 C3 0.4659746000 2 H0_0 H -0.1826502637 0.0653833700 0.7668069998 H 0.3325750000 0 C0_0 C -0.2167456492 0.1638688903 0.9587465066 C2 0.5043514000 1 H1_0 H 0.0812401126 0.2714971374 1.1555806882 H 0.0677642000 0 H2_0 H 0.1468162610 0.2465704526 0.9708674232 H 0.0677642000 0 H3_0 H 0.1438308707 0.2000098484 1.1670905185 H 0.0677642000 0 H8_0 H -0.0913355553 0.2501470604 1.0993765980 H 0.1201610000 0 C3_0 C -0.1369381654 -0.0377664452 0.6360857843 C3 -0.3694294000 2 C7_0 C 0.0098192657 -0.0116055720 0.7497001576 C3 -0.1393062000 2 N2_0 N -0.2949445786 0.1641037680 0.9639434681 N -0.4826460000 1 N1_0 N -0.2294741389 -0.0260465658 0.6026938011 N 0.6580224000 2 C4_0 C -0.1028625034 -0.0953448786 0.5719775946 C3 -0.0094750000 2 C6_0 C 0.0419784303 -0.0682472529 0.6842643699 C3 -0.1201610000 2 H7_0 H 0.0561115751 0.0187110333 0.8214112812 H 0.1201610000 0 O0_0 O -0.2734205493 -0.0644577432 0.5118375553 O1 -0.3770620000 2 O1_0 O -0.2656028063 0.0233313157 0.6655171835 O1 -0.3770620000 2 C5_0 C -0.0141615059 -0.1108754496 0.5950496256 C3 -0.1201610000 2 H4_0 H -0.1490364526 -0.1263761812 0.5024441954 H 0.1201610000 0 H6_0 H 0.1120386488 -0.0799882668 0.7034990225 H 0.1201610000 0 H5_0 H 0.0129776106 -0.1552017771 0.5456195560 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_211 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.7309121027 _cell_length_b 3.9002507095 _cell_length_c 28.1905871593 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.5720313810 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0685534860 0.8540658929 -0.1481038216 S2 -0.0456008000 3 C8_0 C 0.0723355895 0.8685628504 -0.0875368268 C3 0.4517458000 2 C11_0 C 0.0307343242 0.6915753754 -0.1418056470 C3 0.0995224000 2 N0_0 N 0.0989851940 0.9556621374 -0.0653370259 N -0.5066723000 2 C9_0 C 0.0447309832 0.7499068983 -0.0634785633 C3 -0.4854364000 2 C1_0 C 0.0132697740 0.6178271907 -0.1849537836 C4 -0.1639421000 3 C10_0 C 0.0213387891 0.6494435970 -0.0949178436 C3 -0.1193350000 2 C2_0 C 0.1267771377 1.0921729157 -0.0837171623 C3 0.4659746000 2 H0_0 H 0.1003652555 0.8808965311 -0.0303250902 H 0.3325750000 0 C0_0 C 0.0412026714 0.7262223147 -0.0135878315 C2 0.5043514000 1 H1_0 H 0.0261612454 0.4373893122 -0.2088709709 H 0.0677642000 0 H2_0 H 0.0092135657 0.8512247678 -0.2056386414 H 0.0677642000 0 H3_0 H -0.0096764397 0.5082341686 -0.1741236656 H 0.0677642000 0 H8_0 H -0.0013788011 0.5479984965 -0.0821339158 H 0.1201610000 0 C3_0 C 0.1541123669 1.0913082792 -0.0566663267 C3 -0.3694294000 2 C7_0 C 0.1301696940 1.2356242694 -0.1297068476 C3 -0.1393062000 2 N2_0 N 0.0387259803 0.7056011189 0.0279163704 N -0.4826460000 1 N1_0 N 0.1547400557 0.9323628779 -0.0109291960 N 0.6580224000 2 C4_0 C 0.1825754602 1.2302077826 -0.0756145593 C3 -0.0094750000 2 C6_0 C 0.1584459010 1.3672958906 -0.1478757621 C3 -0.1201610000 2 H7_0 H 0.1102032741 1.2501581097 -0.1517350319 H 0.1201610000 0 O0_0 O 0.1293633691 0.8250825371 0.0095948604 O1 -0.3770620000 2 O1_0 O 0.1803961822 0.8966881293 0.0074185257 O1 -0.3770620000 2 C5_0 C 0.1849874671 1.3658386361 -0.1208805429 C3 -0.1201610000 2 H4_0 H 0.2023780775 1.2245557363 -0.0531832274 H 0.1201610000 0 H6_0 H 0.1599475633 1.4746635519 -0.1835618140 H 0.1201610000 0 H5_0 H 0.2070028478 1.4701242272 -0.1359868058 H 0.1201610000 0 O0_1 O 0.0816602073 1.3405712744 -0.2418038840 O1 -0.3770620000 2 N1_1 N 0.1025962662 1.1627114640 -0.2626238607 N 0.6580224000 2 O1_1 O 0.1284127848 1.1076382133 -0.2439981273 O1 -0.3770620000 2 C3_1 C 0.0975230562 1.0236888253 -0.3084124643 C3 -0.3694294000 2 C2_1 C 0.1215784916 0.8478666534 -0.3366567935 C3 0.4659746000 2 C4_1 C 0.0677160489 1.0771866394 -0.3256417681 C3 -0.0094750000 2 N0_1 N 0.1502886783 0.7911532642 -0.3188588817 N -0.5066723000 2 C7_1 C 0.1137181554 0.7405021568 -0.3823895464 C3 -0.1393062000 2 C5_1 C 0.0609422807 0.9680682662 -0.3703644691 C3 -0.1201610000 2 H4_1 H 0.0506348321 1.2125743444 -0.3024707842 H 0.1201610000 0 C8_1 C 0.1775503996 0.6573106876 -0.3393573520 C3 0.4517458000 2 H0_1 H 0.1509977376 0.8825618104 -0.2843861194 H 0.3325750000 0 C6_1 C 0.0843285099 0.7996107363 -0.3987238525 C3 -0.1201610000 2 H7_1 H 0.1305914442 0.6018928463 -0.4054995729 H 0.1201610000 0 H5_1 H 0.0381142002 1.0158251998 -0.3841834707 H 0.1201610000 0 S0_1 S 0.1833870662 0.5163142287 -0.3971808358 S2 -0.0456008000 3 C9_1 C 0.2052256924 0.6225815270 -0.3152802415 C3 -0.4854364000 2 H6_1 H 0.0791604518 0.7093702619 -0.4339632746 H 0.1201610000 0 C11_1 C 0.2224716530 0.4174812391 -0.3902120273 C3 0.0995224000 2 C0_1 C 0.2073840455 0.7206695892 -0.2674061078 C2 0.5043514000 1 C10_1 C 0.2305859816 0.4872131438 -0.3449316067 C3 -0.1193350000 2 C1_1 C 0.2419918718 0.2788687519 -0.4314782185 C4 -0.1639421000 3 N2_1 N 0.2085740435 0.8051659519 -0.2276825748 N -0.4826460000 1 H8_1 H 0.2537761086 0.4432652935 -0.3319680436 H 0.1201610000 0 H1_1 H 0.2658637424 0.2300945330 -0.4210331392 H 0.0677642000 0 H2_1 H 0.2322151425 0.0393066531 -0.4447370779 H 0.0677642000 0 H3_1 H 0.2434765142 0.4591013998 -0.4615700307 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_212 _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 3.9006816159 _cell_length_b 7.3332791609 _cell_length_c 81.5083041466 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3731947278 0.3594672367 0.6692249269 S2 -0.0456008000 3 C8_0 C 0.5228193170 0.5744898506 0.6743191002 C3 0.4517458000 2 C11_0 C 0.4910762810 0.3848708304 0.6488174110 C3 0.0995224000 2 N0_0 N 0.4755732847 0.6576571445 0.6892993952 N -0.5066723000 2 C9_0 C 0.6627945125 0.6610764441 0.6605954026 C3 -0.4854364000 2 C1_0 C 0.4327320810 0.2356723736 0.6367205336 C4 -0.1639421000 3 C10_0 C 0.6395593526 0.5514202737 0.6461401213 C3 -0.1193350000 2 C2_0 C 0.4435055948 0.5761551770 0.7044128954 C3 0.4659746000 2 H0_0 H 0.4154083293 0.7947385998 0.6894839676 H 0.3325750000 0 C0_0 C 0.8213731444 0.8335510228 0.6613388729 C2 0.5043514000 1 H1_0 H 0.5413471699 0.1064991603 0.6410833558 H 0.0677642000 0 H2_0 H 0.5535966993 0.2707346719 0.6249713777 H 0.0677642000 0 H3_0 H 0.1582540047 0.2122997122 0.6345955229 H 0.0677642000 0 H8_0 H 0.7385816285 0.5938122915 0.6342674507 H 0.1201610000 0 C3_0 C 0.2926838065 0.6707616107 0.7179656056 C3 -0.3694294000 2 C7_0 C 0.5612276840 0.3969238284 0.7073031696 C3 -0.1393062000 2 N2_0 N 0.9612963107 0.9747501393 0.6619239297 N -0.4826460000 1 N1_0 N 0.1615825740 0.8528852492 0.7164590088 N 0.6580224000 2 C4_0 C 0.2591725770 0.5852937039 0.7333239126 C3 -0.0094750000 2 C6_0 C 0.5303399431 0.3161032350 0.7225659445 C3 -0.1201610000 2 H7_0 H 0.6875850049 0.3225630083 0.6974488012 H 0.1201610000 0 O0_0 O 0.2169031016 0.9419441582 0.7034515059 O1 -0.3770620000 2 O1_0 O -0.0068195756 0.9193379753 0.7280455467 O1 -0.3770620000 2 C5_0 C 0.3763270562 0.4096448842 0.7356809877 C3 -0.1201610000 2 H4_0 H 0.1376178041 0.6609778715 0.7432057664 H 0.1201610000 0 H6_0 H 0.6338087569 0.1793963120 0.7242897719 H 0.1201610000 0 H5_0 H 0.3497213378 0.3461739546 0.7476750394 H 0.1201610000 0 H8_1 H 0.2422631541 0.5359863851 0.6155418636 H 0.1201610000 0 C10_1 C 0.1375585659 0.5756598729 0.6037036951 C3 -0.1193350000 2 C9_1 C 0.1530816921 0.4624499872 0.5894857829 C3 -0.4854364000 2 C11_1 C -0.0173724766 0.7402708345 0.6009586572 C3 0.0995224000 2 C0_1 C 0.3122159101 0.2904118417 0.5887688911 C2 0.5043514000 1 C8_1 C 0.0006334047 0.5445613754 0.5757302273 C3 0.4517458000 2 S0_1 S -0.1463876383 0.7599846793 0.5806212893 S2 -0.0456008000 3 C1_1 C -0.0816513603 0.8901123942 0.6129124567 C4 -0.1639421000 3 N2_1 N 0.4494200817 0.1485758285 0.5878523576 N -0.4826460000 1 N0_1 N -0.0233711056 0.4568874683 0.5609333169 N -0.5066723000 2 H1_1 H -0.3569937947 0.9095788199 0.6151143790 H 0.0677642000 0 H2_1 H 0.0195167713 1.0204047622 0.6084169804 H 0.0677642000 0 H3_1 H 0.0426998719 0.8581004054 0.6246500494 H 0.0677642000 0 C2_1 C -0.1592203126 0.5077801171 0.5461301740 C3 0.4659746000 2 H0_1 H 0.0728732322 0.3249157854 0.5604304429 H 0.3325750000 0 C3_1 C -0.1508955410 0.3830280139 0.5325524768 C3 -0.3694294000 2 C7_1 C -0.3107513155 0.6799499893 0.5432562776 C3 -0.1393062000 2 N1_1 N 0.0060013631 0.2063476969 0.5335438342 N 0.6580224000 2 C4_1 C -0.2907144872 0.4320698692 0.5172909005 C3 -0.0094750000 2 C6_1 C -0.4487355636 0.7251729693 0.5281354311 C3 -0.1201610000 2 H7_1 H -0.3207783076 0.7810336796 0.5530029555 H 0.1201610000 0 O0_1 O 0.1364785842 0.1534766847 0.5469839104 O1 -0.3770620000 2 O1_1 O 0.0155877097 0.1078591011 0.5210705602 O1 -0.3770620000 2 C5_1 C -0.4399887635 0.6009110397 0.5150183287 C3 -0.1201610000 2 H4_1 H -0.2788153090 0.3338228609 0.5073281473 H 0.1201610000 0 H6_1 H -0.5671792149 0.8587606636 0.5265821308 H 0.1201610000 0 H5_1 H -0.5499338562 0.6356454994 0.5031507500 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_213 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 25.0106162451 _cell_length_b 3.9150579689 _cell_length_c 29.7943969858 _cell_angle_alpha 90.0000000000 _cell_angle_beta 126.0842054980 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1463952624 0.8705763811 0.9093460936 S2 -0.0456008000 3 C8_0 C 0.1701535117 0.7467711186 0.8679285266 C3 0.4517458000 2 C11_0 C 0.0660358604 0.7229820993 0.8621702658 C3 0.0995224000 2 N0_0 N 0.2305702232 0.7943770827 0.8779133677 N -0.5066723000 2 C9_0 C 0.1172303661 0.5881046032 0.8193841154 C3 -0.4854364000 2 C1_0 C 0.0160218091 0.7665306882 0.8736917874 C4 -0.1639421000 3 C10_0 C 0.0584116214 0.5787308642 0.8168741969 C3 -0.1193350000 2 C2_0 C 0.2880447483 0.9403652560 0.9212306841 C3 0.4659746000 2 H0_0 H 0.2351982547 0.7122264967 0.8471840000 H 0.3325750000 0 C0_0 C 0.1245369893 0.4497618172 0.7796654503 C2 0.5043514000 1 H1_0 H -0.0305453141 0.6438308400 0.8409041840 H 0.0677642000 0 H2_0 H 0.0055975431 1.0382646383 0.8743840684 H 0.0677642000 0 H3_0 H 0.0333600566 0.6574715212 0.9141063857 H 0.0677642000 0 H8_0 H 0.0122602706 0.4652493924 0.7826209331 H 0.1201610000 0 C3_0 C 0.3444169343 0.9555142696 0.9198589153 C3 -0.3694294000 2 C7_0 C 0.2959653620 1.0793028767 0.9686523539 C3 -0.1393062000 2 N2_0 N 0.1333937067 0.3326130291 0.7483361934 N -0.4826460000 1 N1_0 N 0.3445350190 0.8092572248 0.8758254120 N 0.6580224000 2 C4_0 C 0.4037514363 1.1081508360 0.9634852571 C3 -0.0094750000 2 C6_0 C 0.3548178352 1.2288606349 1.0111288028 C3 -0.1201610000 2 H7_0 H 0.2555662372 1.0692059504 0.9727616448 H 0.1201610000 0 O0_0 O 0.2920616849 0.6779613406 0.8342687697 O1 -0.3770620000 2 O1_0 O 0.3969611603 0.8105534325 0.8795410282 O1 -0.3770620000 2 C5_0 C 0.4092338949 1.2453592686 1.0086885870 C3 -0.1201610000 2 H4_0 H 0.4446442821 1.1147691645 0.9599951596 H 0.1201610000 0 H6_0 H 0.3582592228 1.3353626844 1.0465619810 H 0.1201610000 0 H5_0 H 0.4553048750 1.3648853144 1.0419593959 H 0.1201610000 0 O1_1 O 0.2105687092 1.1410028817 1.0422382537 O1 -0.3770620000 2 N1_1 N 0.1567805775 1.2641837161 1.0303515628 N 0.6580224000 2 O0_1 O 0.1045821388 1.2447404891 0.9822163407 O1 -0.3770620000 2 C3_1 C 0.1552581800 1.4222252661 1.0729359842 C3 -0.3694294000 2 C2_1 C 0.2106227797 1.4153237779 1.1305051387 C3 0.4659746000 2 C4_1 C 0.0952482047 1.5755802245 1.0560173082 C3 -0.0094750000 2 N0_1 N 0.2688555775 1.2698886591 1.1458236267 N -0.5066723000 2 C7_1 C 0.2007758434 1.5605703828 1.1685997686 C3 -0.1393062000 2 C5_1 C 0.0879789441 1.7204798581 1.0943448205 C3 -0.1201610000 2 H4_1 H 0.0553097755 1.5773011594 1.0118277120 H 0.1201610000 0 C8_1 C 0.3284178346 1.2227850192 1.1963626201 C3 0.4517458000 2 H0_1 H 0.2657585605 1.1853893308 1.1113007022 H 0.3325750000 0 C6_1 C 0.1412049533 1.7095073914 1.1510621486 C3 -0.1201610000 2 H7_1 H 0.2403880637 1.5569264137 1.2128865733 H 0.1201610000 0 H5_1 H 0.0414600694 1.8417456239 1.0805683049 H 0.1201610000 0 S0_1 S 0.3506776214 1.3514819633 1.2606594337 S2 -0.0456008000 3 C9_1 C 0.3818869580 1.0599727486 1.2015336440 C3 -0.4854364000 2 H6_1 H 0.1363856264 1.8211862488 1.1820673354 H 0.1201610000 0 C11_1 C 0.4311110691 1.2012738673 1.2944099107 C3 0.0995224000 2 C0_1 C 0.3758630136 0.9102174365 1.1557623015 C2 0.5043514000 1 C10_1 C 0.4398501722 1.0526195337 1.2575678717 C3 -0.1193350000 2 C1_1 C 0.4799959674 1.2430984698 1.3555326826 C4 -0.1639421000 3 N2_1 N 0.3685184628 0.7794649807 1.1170937589 N -0.4826460000 1 H8_1 H 0.4861930725 0.9361099475 1.2699643705 H 0.1201610000 0 H1_1 H 0.5266831026 1.1198351575 1.3692317524 H 0.0677642000 0 H2_1 H 0.4906157469 1.5134796428 1.3673169320 H 0.0677642000 0 H3_1 H 0.4612809580 1.1325212976 1.3776818915 H 0.0677642000 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 13.3408442645 _cell_length_b 7.9864749694 _cell_length_c 23.1231079653 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.3846273100 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4111151716 0.5937374643 0.8340725427 S2 -0.0456008000 3 C8_0 C -0.5406791822 0.5910455547 0.8348345228 C3 0.4517458000 2 C11_0 C -0.4373731542 0.5416648017 0.7586999631 C3 0.0995224000 2 N0_0 N -0.5799048685 0.6136873437 0.8838607985 N -0.5066723000 2 C9_0 C -0.6011738302 0.5488311199 0.7779186610 C3 -0.4854364000 2 C1_0 C -0.3516721935 0.5236124044 0.7282347380 C4 -0.1639421000 3 C10_0 C -0.5413105276 0.5223191647 0.7352759732 C3 -0.1193350000 2 C2_0 C -0.5359992104 0.6825187954 0.9387748986 C3 0.4659746000 2 H0_0 H -0.6528675329 0.5665235293 0.8818610587 H 0.3325750000 0 C0_0 C -0.7095017878 0.5301710000 0.7642485981 C2 0.5043514000 1 H1_0 H -0.3838324697 0.4906980036 0.6812467602 H 0.0677642000 0 H2_0 H -0.2977906229 0.4227481297 0.7476658799 H 0.0677642000 0 H3_0 H -0.3060823445 0.6391166211 0.7300567122 H 0.0677642000 0 H8_0 H -0.5764157517 0.4918352338 0.6887379919 H 0.1201610000 0 C3_0 C -0.5863830147 0.6705111967 0.9867211617 C3 -0.3694294000 2 C7_0 C -0.4407665195 0.7689280355 0.9509696359 C3 -0.1393062000 2 N2_0 N -0.7993879590 0.5116309664 0.7522885573 N -0.4826460000 1 N1_0 N -0.6831268585 0.5855799589 0.9808022542 N 0.6580224000 2 C4_0 C -0.5412417785 0.7403204341 1.0429836741 C3 -0.0094750000 2 C6_0 C -0.3971572426 0.8355791879 1.0068107243 C3 -0.1201610000 2 H7_0 H -0.4009880114 0.7898691398 0.9158578610 H 0.1201610000 0 O0_0 O -0.7288084572 0.5245404693 0.9305064834 O1 -0.3770620000 2 O1_0 O -0.7202787133 0.5722962228 1.0249168776 O1 -0.3770620000 2 C5_0 C -0.4467496455 0.8204996873 1.0534374555 C3 -0.1201610000 2 H4_0 H -0.5838250442 0.7302900252 1.0772985095 H 0.1201610000 0 H6_0 H -0.3243680040 0.9036214687 1.0137464886 H 0.1201610000 0 H5_0 H -0.4120293081 0.8743747087 1.0970432756 H 0.1201610000 0 H6_1 H -0.1893433735 0.4679308596 0.8506470257 H 0.1201610000 0 C6_1 C -0.1197573383 0.5439758732 0.8561404910 C3 -0.1201610000 2 C5_1 C -0.0713907301 0.5606891103 0.8090189531 C3 -0.1201610000 2 C7_1 C -0.0795183364 0.6187480175 0.9109356563 C3 -0.1393062000 2 C4_1 C 0.0176757511 0.6553384615 0.8177303542 C3 -0.0094750000 2 H5_1 H -0.1025028335 0.4973888876 0.7666115264 H 0.1201610000 0 C2_1 C 0.0129002425 0.7134010348 0.9220191877 C3 0.4659746000 2 H7_1 H -0.1193479281 0.5986942631 0.9460460362 H 0.1201610000 0 C3_1 C 0.0605434898 0.7317059680 0.8731418600 C3 -0.3694294000 2 H4_1 H 0.0589246375 0.6694312358 0.7829598963 H 0.1201610000 0 N0_1 N 0.0573307971 0.7846250836 0.9761307406 N -0.5066723000 2 N1_1 N 0.1537048163 0.8252477153 0.8778644765 N 0.6580224000 2 C8_1 C 0.0258402054 0.7930139894 1.0280786446 C3 0.4517458000 2 H0_1 H 0.1272377331 0.8409361245 0.9759219066 H 0.3325750000 0 O0_1 O 0.1873324939 0.8468380990 0.8327181148 O1 -0.3770620000 2 O1_1 O 0.2012757375 0.8847836775 0.9281678815 O1 -0.3770620000 2 S0_1 S -0.0915341163 0.7262627041 1.0385858934 S2 -0.0456008000 3 C9_1 C 0.0861956627 0.8631233879 1.0810904954 C3 -0.4854364000 2 C11_1 C -0.0612551759 0.7892578057 1.1127772558 C3 0.0995224000 2 C0_1 C 0.1865795608 0.9277494448 1.0870555769 C2 0.5043514000 1 C10_1 C 0.0349735556 0.8603702791 1.1285697087 C3 -0.1193350000 2 C1_1 C -0.1352269173 0.7577362009 1.1502853249 C4 -0.1639421000 3 N2_1 N 0.2702072393 0.9815340546 1.0927008165 N -0.4826460000 1 H8_1 H 0.0707904602 0.9086041763 1.1729613945 H 0.1201610000 0 H1_1 H -0.1052201888 0.8126772035 1.1945742251 H 0.0677642000 0 H2_1 H -0.2116220395 0.8125434942 1.1306951983 H 0.0677642000 0 H3_1 H -0.1459269619 0.6233582083 1.1564239276 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_215 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2499862761 _cell_length_b 3.9205096470 _cell_length_c 82.6118552873 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.4951600187 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0909611361 0.7202057896 0.5809531024 S2 -0.0456008000 3 C8_0 C 0.3056432777 0.5688595375 0.5758825282 C3 0.4517458000 2 C11_0 C 0.1221900534 0.6058763917 0.6011813742 C3 0.0995224000 2 N0_0 N 0.3845912917 0.5783668593 0.5609999452 N -0.5066723000 2 C9_0 C 0.3964924666 0.4272770307 0.5895131934 C3 -0.4854364000 2 C1_0 C -0.0234887313 0.6731121717 0.6131715523 C4 -0.1639421000 3 C10_0 C 0.2902506984 0.4538429050 0.6037471068 C3 -0.1193350000 2 C2_0 C 0.3240251288 0.7028771256 0.5463052830 C3 0.4659746000 2 H0_0 H 0.5158261136 0.4744010183 0.5602394308 H 0.3325750000 0 C0_0 C 0.5699285461 0.2677643693 0.5888271145 C2 0.5043514000 1 H1_0 H -0.1532534164 0.5453898786 0.6096776863 H 0.0677642000 0 H2_0 H -0.0543882257 0.9464489407 0.6141441898 H 0.0677642000 0 H3_0 H 0.0224113560 0.5795631062 0.6251381967 H 0.0677642000 0 H8_0 H 0.3389935077 0.3617898953 0.6155064860 H 0.1201610000 0 C3_0 C 0.4387085199 0.6725253066 0.5324731883 C3 -0.3694294000 2 C7_0 C 0.1511009551 0.8635807637 0.5437768268 C3 -0.1393062000 2 N2_0 N 0.7127213152 0.1293704649 0.5880724732 N -0.4826460000 1 N1_0 N 0.6157008041 0.5085954825 0.5331202514 N 0.6580224000 2 C4_0 C 0.3787374228 0.7971739518 0.5172862688 C3 -0.0094750000 2 C6_0 C 0.0957212477 0.9881240462 0.5287288645 C3 -0.1201610000 2 H7_0 H 0.0576858809 0.8933242924 0.5537644652 H 0.1201610000 0 O0_0 O 0.6776657620 0.3885483856 0.5464531537 O1 -0.3770620000 2 O1_0 O 0.7054797163 0.4833970789 0.5204875087 O1 -0.3770620000 2 C5_0 C 0.2096715109 0.9557145465 0.5153151034 C3 -0.1201610000 2 H4_0 H 0.4693666499 0.7621471634 0.5071617985 H 0.1201610000 0 H6_0 H -0.0377118798 1.1151319893 0.5274690331 H 0.1201610000 0 H5_0 H 0.1670196361 1.0550081325 0.5034935839 H 0.1201610000 0 H8_1 H 0.2358103986 1.0669599097 0.6352712541 H 0.1201610000 0 C10_1 C 0.2831618128 0.9713819316 0.6470073725 C3 -0.1193350000 2 C9_1 C 0.1755746098 0.9947382745 0.6611705540 C3 -0.4854364000 2 C11_1 C 0.4506801787 0.8175096025 0.6496071933 C3 0.0995224000 2 C0_1 C 0.0023544044 1.1550144861 0.6618538905 C2 0.5043514000 1 C8_1 C 0.2646615655 0.8482820021 0.6747717913 C3 0.4517458000 2 S0_1 S 0.4797875744 0.6977306729 0.6697878781 S2 -0.0456008000 3 C1_1 C 0.5970712838 0.7520102754 0.6376630374 C4 -0.1639421000 3 N2_1 N -0.1402005585 1.2940984465 0.6626533310 N -0.4826460000 1 N0_1 N 0.1829008285 0.8316676791 0.6895156471 N -0.5066723000 2 H1_1 H 0.6277986371 0.4787732451 0.6365976210 H 0.0677642000 0 H2_1 H 0.5519091587 0.8477084399 0.6257144011 H 0.0677642000 0 H3_1 H 0.7267405330 0.8788097515 0.6412607883 H 0.0677642000 0 C2_1 C 0.2402097541 0.6995799348 0.7041499130 C3 0.4659746000 2 H0_1 H 0.0503596160 0.9306793170 0.6901190066 H 0.3325750000 0 C3_1 C 0.1202776282 0.7146647892 0.7176970016 C3 -0.3694294000 2 C7_1 C 0.4145022772 0.5453527099 0.7068713189 C3 -0.1393062000 2 N1_1 N -0.0576332607 0.8745538383 0.7168326790 N 0.6580224000 2 C4_1 C 0.1756383318 0.5782850683 0.7327866052 C3 -0.0094750000 2 C6_1 C 0.4660332779 0.4112930092 0.7218272674 C3 -0.1201610000 2 H7_1 H 0.5121820410 0.5298110804 0.6971324645 H 0.1201610000 0 O0_1 O -0.1164009642 1.0018823117 0.7035488849 O1 -0.3770620000 2 O1_1 O -0.1515345194 0.8898735873 0.7292555267 O1 -0.3770620000 2 C5_1 C 0.3463084427 0.4263027686 0.7349151960 C3 -0.1201610000 2 H4_1 H 0.0807607532 0.5950863874 0.7427218900 H 0.1201610000 0 H6_1 H 0.6008827416 0.2903968047 0.7232809044 H 0.1201610000 0 H5_1 H 0.3860000475 0.3189602129 0.7466467679 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_216 _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 40.1610735386 _cell_length_b 3.9271951401 _cell_length_c 14.9096455649 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4492234078 0.1614109521 0.0627128009 S2 -0.0456008000 3 C8_0 C 0.4611757226 0.2769260299 -0.0441311216 C3 0.4517458000 2 C11_0 C 0.4093140633 0.3245540216 0.0489258986 C3 0.0995224000 2 N0_0 N 0.4910509529 0.2143979409 -0.0853472537 N -0.5066723000 2 C9_0 C 0.4349520729 0.4450141506 -0.0881820345 C3 -0.4854364000 2 C1_0 C 0.3843465653 0.2976275109 0.1223489664 C4 -0.1639421000 3 C10_0 C 0.4056677854 0.4676876212 -0.0342016685 C3 -0.1193350000 2 C2_0 C 0.5195924614 0.0579694444 -0.0568532298 C3 0.4659746000 2 H0_0 H 0.4930901284 0.2904714177 -0.1518740850 H 0.3325750000 0 C0_0 C 0.4387362742 0.5818580840 -0.1748328808 C2 0.5043514000 1 H1_0 H 0.3779738560 0.0312470680 0.1364743925 H 0.0677642000 0 H2_0 H 0.3613665222 0.4278202536 0.1024305498 H 0.0677642000 0 H3_0 H 0.3939342461 0.4087852738 0.1847825219 H 0.0677642000 0 H8_0 H 0.3828414460 0.5909519104 -0.0563525324 H 0.1201610000 0 C3_0 C 0.5473084200 0.0265995691 -0.1170727625 C3 -0.3694294000 2 C7_0 C 0.5238389169 -0.0766067110 0.0304037215 C3 -0.1393062000 2 N2_0 N 0.4431998638 0.6988689998 -0.2461609827 N -0.4826460000 1 N1_0 N 0.5472157157 0.1680964029 -0.2055799658 N 0.6580224000 2 C4_0 C 0.5767410512 -0.1377752910 -0.0899858571 C3 -0.0094750000 2 C6_0 C 0.5530547371 -0.2368587273 0.0557460150 C3 -0.1201610000 2 H7_0 H 0.5040195001 -0.0548850878 0.0797677073 H 0.1201610000 0 O0_0 O 0.5732796181 0.1551810504 -0.2512409314 O1 -0.3770620000 2 O1_0 O 0.5210677357 0.3071923837 -0.2358946181 O1 -0.3770620000 2 C5_0 C 0.5797543602 -0.2703350652 -0.0046929004 C3 -0.1201610000 2 H4_0 H 0.5967524601 -0.1573515745 -0.1388534058 H 0.1201610000 0 H6_0 H 0.5549676409 -0.3397823478 0.1234859715 H 0.1201610000 0 H5_0 H 0.6025646393 -0.3998011978 0.0150951537 H 0.1201610000 0 H8_1 H 0.3696471561 0.1014828710 -0.1622262408 H 0.1201610000 0 C10_1 C 0.3462762857 -0.0109459009 -0.1842251989 C3 -0.1193350000 2 C9_1 C 0.3167398497 -0.0122613031 -0.1308218663 C3 -0.4854364000 2 C11_1 C 0.3421964318 -0.1612298506 -0.2663361732 C3 0.0995224000 2 C0_1 C 0.3132812941 0.1392426117 -0.0456669208 C2 0.5043514000 1 C8_1 C 0.2899305707 -0.1726081234 -0.1742194786 C3 0.4517458000 2 S0_1 S 0.3015998645 -0.3055427234 -0.2799650979 S2 -0.0456008000 3 C1_1 C 0.3672025043 -0.2128197556 -0.3388047223 C4 -0.1639421000 3 N2_1 N 0.3091270002 0.2708828751 0.0240019410 N -0.4826460000 1 N0_1 N 0.2596103957 -0.2154293278 -0.1336418371 N -0.5066723000 2 H1_1 H 0.3719384018 -0.4851555584 -0.3497156733 H 0.0677642000 0 H2_1 H 0.3586049634 -0.1054121653 -0.4027389941 H 0.0677642000 0 H3_1 H 0.3908743507 -0.0939144592 -0.3198844374 H 0.0677642000 0 C2_1 C 0.2305114745 -0.3616990470 -0.1618039042 C3 0.4659746000 2 H0_1 H 0.2575931494 -0.1296197303 -0.0679414225 H 0.3325750000 0 C3_1 C 0.2022916373 -0.3693660107 -0.1026921844 C3 -0.3694294000 2 C7_1 C 0.2261455338 -0.5070960508 -0.2478434815 C3 -0.1393062000 2 N1_1 N 0.2024824453 -0.2115218531 -0.0160193133 N 0.6580224000 2 C4_1 C 0.1723214849 -0.5237056188 -0.1294872693 C3 -0.0094750000 2 C6_1 C 0.1963968706 -0.6576612865 -0.2728884777 C3 -0.1201610000 2 H7_1 H 0.2463044701 -0.5012707859 -0.2965421704 H 0.1201610000 0 O0_1 O 0.2292725060 -0.0853988767 0.0142091981 O1 -0.3770620000 2 O1_1 O 0.1760100128 -0.1952925727 0.0277679323 O1 -0.3770620000 2 C5_1 C 0.1692514073 -0.6691386895 -0.2133412785 C3 -0.1201610000 2 H4_1 H 0.1519016979 -0.5257470252 -0.0816053055 H 0.1201610000 0 H6_1 H 0.1944014543 -0.7685671141 -0.3397242398 H 0.1201610000 0 H5_1 H 0.1459877308 -0.7905126503 -0.2328133558 H 0.1201610000 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 8.2132862964 _cell_length_b 42.3271535512 _cell_length_c 7.4211648859 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.8954651537 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9072101772 0.5460506223 -0.3301648080 S2 -0.0456008000 3 C8_0 C -0.7218515946 0.5349259603 -0.2916663364 C3 0.4517458000 2 C11_0 C -0.8446349261 0.5855666852 -0.3625068050 C3 0.0995224000 2 N0_0 N -0.6794851203 0.5051675611 -0.2518455679 N -0.5066723000 2 C9_0 C -0.6138451795 0.5613741293 -0.3057842074 C3 -0.4854364000 2 C1_0 C -0.9554546791 0.6095119821 -0.4088632710 C4 -0.1639421000 3 C10_0 C -0.6868701683 0.5898444659 -0.3445083479 C3 -0.1193350000 2 C2_0 C -0.7685365867 0.4769696913 -0.2236185648 C3 0.4659746000 2 H0_0 H -0.5610383919 0.5026556962 -0.2344455642 H 0.3325750000 0 C0_0 C -0.4500327639 0.5595510302 -0.2878185444 C2 0.5043514000 1 H1_0 H -0.9017685270 0.6141974044 -0.5686177750 H 0.0677642000 0 H2_0 H -0.9560360991 0.6318021394 -0.3328647522 H 0.0677642000 0 H3_0 H -1.0934159272 0.6014187931 -0.3629020233 H 0.0677642000 0 H8_0 H -0.6225488687 0.6126915273 -0.3581156583 H 0.1201610000 0 C3_0 C -0.6879045570 0.4486226719 -0.1920567724 C3 -0.3694294000 2 C7_0 C -0.9398186307 0.4738763335 -0.2239520796 C3 -0.1393062000 2 N2_0 N -0.3123146303 0.5578932357 -0.2760768310 N -0.4826460000 1 N1_0 N -0.5148473465 0.4481577189 -0.1879880583 N 0.6580224000 2 C4_0 C -0.7775239250 0.4195685990 -0.1633072296 C3 -0.0094750000 2 C6_0 C -1.0264308745 0.4450350240 -0.1933228204 C3 -0.1201610000 2 H7_0 H -1.0082425541 0.4945017714 -0.2462485713 H 0.1201610000 0 O0_0 O -0.4469623064 0.4223940775 -0.1747893222 O1 -0.3770620000 2 O1_0 O -0.4336540863 0.4740068696 -0.1971391076 O1 -0.3770620000 2 C5_0 C -0.9454928567 0.4175557156 -0.1625888535 C3 -0.1201610000 2 H4_0 H -0.7102250393 0.3988483981 -0.1405498028 H 0.1201610000 0 H6_0 H -1.1594367441 0.4440108130 -0.1923827866 H 0.1201610000 0 H5_0 H -1.0141347122 0.3949075686 -0.1356803401 H 0.1201610000 0 H5_1 H -1.3755503233 0.6235365867 -0.0621217196 H 0.1201610000 0 C5_1 C -1.4285747441 0.6472000475 -0.0583149159 C3 -0.1201610000 2 C4_1 C -1.6009179192 0.6508497587 -0.0417695502 C3 -0.0094750000 2 C6_1 C -1.3244848503 0.6741789518 -0.0715337379 C3 -0.1201610000 2 C3_1 C -1.6727551811 0.6811324428 -0.0385742346 C3 -0.3694294000 2 H4_1 H -1.6848306846 0.6305079168 -0.0320853317 H 0.1201610000 0 C7_1 C -1.3932458619 0.7041654717 -0.0656924549 C3 -0.1393062000 2 H6_1 H -1.1877287557 0.6718488393 -0.0852025422 H 0.1201610000 0 N1_1 N -1.8480296233 0.6824560427 -0.0345466304 N 0.6580224000 2 C2_1 C -1.5697095570 0.7089391531 -0.0472530734 C3 0.4659746000 2 H7_1 H -1.3071046895 0.7242232351 -0.0767699190 H 0.1201610000 0 O0_1 O -1.9233974475 0.6571787421 -0.0449830160 O1 -0.3770620000 2 O1_1 O -1.9242288206 0.7088416560 -0.0228896254 O1 -0.3770620000 2 N0_1 N -1.6433686495 0.7382073399 -0.0389082249 N -0.5066723000 2 C8_1 C -1.5750734295 0.7680866756 -0.0506412292 C3 0.4517458000 2 H0_1 H -1.7743527278 0.7365190682 -0.0241355169 H 0.3325750000 0 S0_1 S -1.3641461076 0.7785345372 -0.0735615742 S2 -0.0456008000 3 C9_1 C -1.6761651005 0.7952453742 -0.0424931508 C3 -0.4854364000 2 C11_1 C -1.4089732123 0.8187554467 -0.0714550426 C3 0.0995224000 2 C0_1 C -1.8522247428 0.7937234823 -0.0283768916 C2 0.5043514000 1 C10_1 C -1.5791236168 0.8236986216 -0.0550881434 C3 -0.1193350000 2 C1_1 C -1.2694116847 0.8426717846 -0.0921450373 C4 -0.1639421000 3 N2_1 N -1.9975199860 0.7917352529 -0.0196808823 N -0.4826460000 1 H8_1 H -1.6342066354 0.8470139190 -0.0561620510 H 0.1201610000 0 H1_1 H -1.2032255287 0.8376307379 0.0064748301 H 0.0677642000 0 H2_1 H -1.3301524577 0.8662120508 -0.0571973875 H 0.0677642000 0 H3_1 H -1.1654415023 0.8432246932 -0.2436898366 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_218 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.7540396469 _cell_length_b 3.8833905734 _cell_length_c 30.9071100513 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.2309599547 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4074861758 1.0329593390 -0.8526579723 S2 -0.0456008000 3 C8_0 C 0.3970396902 0.9420790086 -0.9085864726 C3 0.4517458000 2 C11_0 C 0.4487641108 0.8702772785 -0.8479041400 C3 0.0995224000 2 N0_0 N 0.3671852446 1.0378379595 -0.9365634283 N -0.5066723000 2 C9_0 C 0.4248411809 0.7861211721 -0.9226299039 C3 -0.4854364000 2 C1_0 C 0.4728921908 0.8591476098 -0.8044367445 C4 -0.1639421000 3 C10_0 C 0.4540159039 0.7506595879 -0.8876700569 C3 -0.1193350000 2 C2_0 C 0.3361093884 1.1302517045 -0.9266772801 C3 0.4659746000 2 H0_0 H 0.3680595307 1.0775923500 -0.9693765873 H 0.3325750000 0 C0_0 C 0.4242705357 0.6650117166 -0.9657525991 C2 0.5043514000 1 H1_0 H 0.4788208430 1.1175805201 -0.7906203365 H 0.0677642000 0 H2_0 H 0.4970042069 0.7369081737 -0.8084348101 H 0.0677642000 0 H3_0 H 0.4618644330 0.7120526731 -0.7801933767 H 0.0677642000 0 H8_0 H 0.4779029744 0.6334767673 -0.8922549335 H 0.1201610000 0 C3_0 C 0.3105448126 1.3012448523 -0.9585424600 C3 -0.3694294000 2 C7_0 C 0.3276472110 1.0603269992 -0.8852846695 C3 -0.1393062000 2 N2_0 N 0.4247642891 0.5527364901 -1.0008176552 N -0.4826460000 1 N1_0 N 0.3163087481 1.3986925520 -1.0013200261 N 0.6580224000 2 C4_0 C 0.2785733589 1.3888429570 -0.9487164106 C3 -0.0094750000 2 C6_0 C 0.2959618014 1.1479588244 -0.8762765163 C3 -0.1201610000 2 H7_0 H 0.3456339717 0.9223068519 -0.8601866181 H 0.1201610000 0 O0_0 O 0.3423482279 1.2847188595 -1.0144587438 O1 -0.3770620000 2 O1_0 O 0.2954329102 1.5965827894 -1.0245050749 O1 -0.3770620000 2 C5_0 C 0.2710898948 1.3116569004 -0.9080449201 C3 -0.1201610000 2 H4_0 H 0.2600243588 1.5192773622 -0.9738516709 H 0.1201610000 0 H6_0 H 0.2906699254 1.0821696257 -0.8440282584 H 0.1201610000 0 H5_0 H 0.2459786727 1.3751716681 -0.9012180242 H 0.1201610000 0 N2_1 N 0.4251667922 1.3287879304 -0.7495405063 N -0.4826460000 1 C0_1 C 0.4277753316 1.2187210134 -0.7137346931 C2 0.5043514000 1 C9_1 C 0.4301750557 1.0945708141 -0.6704527856 C3 -0.4854364000 2 C8_1 C 0.4028467721 0.9307330928 -0.6560199438 C3 0.4517458000 2 C10_1 C 0.4596813217 1.1292376321 -0.6360666244 C3 -0.1193350000 2 S0_1 S 0.4140033223 0.8353828988 -0.6005200201 S2 -0.0456008000 3 N0_1 N 0.3726218868 0.8525445474 -0.6839829237 N -0.5066723000 2 C11_1 C 0.4550607201 1.0016555229 -0.5963870472 C3 0.0995224000 2 H8_1 H 0.4834321138 1.2473444535 -0.6410167280 H 0.1201610000 0 C2_1 C 0.3435678721 0.6908662699 -0.6768252354 C3 0.4659746000 2 H0_1 H 0.3711521738 0.9059143066 -0.7172029252 H 0.3325750000 0 C1_1 C 0.4794639052 0.9989383084 -0.5532112786 C4 -0.1639421000 3 C3_1 C 0.3166082620 0.6077243679 -0.7133861603 C3 -0.3694294000 2 C7_1 C 0.3382578672 0.5986268248 -0.6344170562 C3 -0.1393062000 2 H1_1 H 0.5037013562 1.1211147928 -0.5566367495 H 0.0677642000 0 H2_1 H 0.4686996895 1.1386544460 -0.5281436274 H 0.0677642000 0 H3_1 H 0.4851074056 0.7359817469 -0.5407768708 H 0.0677642000 0 N1_1 N 0.3180538272 0.6949688019 -0.7581262991 N 0.6580224000 2 C4_1 C 0.2867798644 0.4389705256 -0.7066359656 C3 -0.0094750000 2 C6_1 C 0.3086476472 0.4329374560 -0.6285356098 C3 -0.1201610000 2 H7_1 H 0.3571847371 0.6632753201 -0.6051608647 H 0.1201610000 0 O0_1 O 0.3433845312 0.8638499914 -0.7661835449 O1 -0.3770620000 2 O1_1 O 0.2940119492 0.6055592486 -0.7882841679 O1 -0.3770620000 2 C5_1 C 0.2826186410 0.3512428092 -0.6647394858 C3 -0.1201610000 2 H4_1 H 0.2671455972 0.3803935820 -0.7354112762 H 0.1201610000 0 H6_1 H 0.3057960365 0.3712110598 -0.5950017562 H 0.1201610000 0 H5_1 H 0.2593123395 0.2209444927 -0.6603440085 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 3.8996333642 _cell_length_b 15.6218042892 _cell_length_c 19.6850553385 _cell_angle_alpha 89.7784236520 _cell_angle_beta 88.5612045232 _cell_angle_gamma 81.6715566256 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7123750660 0.3331360995 0.1455906400 S2 -0.0456008000 3 C8_0 C 0.5559334905 0.4387229863 0.1678789509 C3 0.4517458000 2 C11_0 C 0.5376844627 0.3445526875 0.0651591769 C3 0.0995224000 2 N0_0 N 0.6104645652 0.4801137433 0.2271681615 N -0.5066723000 2 C9_0 C 0.3673882992 0.4806770146 0.1143590780 C3 -0.4854364000 2 C1_0 C 0.5806196244 0.2713020948 0.0160293583 C4 -0.1639421000 3 C10_0 C 0.3626094333 0.4260500777 0.0564970008 C3 -0.1193350000 2 C2_0 C 0.7841144455 0.4522650892 0.2845997769 C3 0.4659746000 2 H0_0 H 0.5196850442 0.5459040388 0.2297062374 H 0.3325750000 0 C0_0 C 0.1912578751 0.5659238880 0.1188530531 C2 0.5043514000 1 H1_0 H 0.8523989351 0.2526444975 -0.0001267253 H 0.0677642000 0 H2_0 H 0.4318282323 0.2912703924 -0.0293476090 H 0.0677642000 0 H3_0 H 0.4888644447 0.2140661221 0.0385420781 H 0.0677642000 0 H8_0 H 0.2297597037 0.4464946393 0.0100223394 H 0.1201610000 0 C3_0 C 0.8234152007 0.5125435352 0.3377126200 C3 -0.3694294000 2 C7_0 C 0.9315094946 0.3652240164 0.2954655295 C3 -0.1393062000 2 N2_0 N 0.0356855210 0.6358147300 0.1230298907 N -0.4826460000 1 N1_0 N 0.6824137447 0.6025562566 0.3343168823 N 0.6580224000 2 C4_0 C 1.0017272395 0.4851409675 0.3969741060 C3 -0.0094750000 2 C6_0 C 1.1051481961 0.3395398220 0.3542582649 C3 -0.1201610000 2 H7_0 H 0.9064900529 0.3161527363 0.2576045937 H 0.1201610000 0 O0_0 O 0.7322697032 0.6512136548 0.3820966833 O1 -0.3770620000 2 O1_0 O 0.5083359392 0.6307003306 0.2834085324 O1 -0.3770620000 2 C5_0 C 1.1415109258 0.3995951047 0.4056722313 C3 -0.1201610000 2 H4_0 H 1.0251856490 0.5339438928 0.4351874893 H 0.1201610000 0 H6_0 H 1.2133248205 0.2715885926 0.3603993564 H 0.1201610000 0 H5_0 H 1.2808172038 0.3791189298 0.4515819958 H 0.1201610000 0 O1_1 O 1.0814206189 0.1445653402 0.1056542114 O1 -0.3770620000 2 N1_1 N 1.0640732440 0.0998692038 0.1580735628 N 0.6580224000 2 O0_1 O 1.1480786891 0.1261871524 0.2152858755 O1 -0.3770620000 2 C3_1 C 0.9522255855 0.0167958202 0.1527768236 C3 -0.3694294000 2 C2_1 C 0.9616756214 -0.0427820591 0.2086306541 C3 0.4659746000 2 C4_1 C 0.8445474231 -0.0059697198 0.0885301141 C3 -0.0094750000 2 N0_1 N 1.0618839744 -0.0190167902 0.2710019469 N -0.5066723000 2 C7_1 C 0.8678185137 -0.1250116638 0.1948997806 C3 -0.1393062000 2 C5_1 C 0.7507811954 -0.0864952420 0.0773212355 C3 -0.1201610000 2 H4_1 H 0.8399818512 0.0420316124 0.0483138201 H 0.1201610000 0 C8_1 C 1.1042002498 -0.0625923949 0.3315323239 C3 0.4517458000 2 H0_1 H 1.1153872951 0.0441935810 0.2704526600 H 0.3325750000 0 C6_1 C 0.7660676780 -0.1463642048 0.1310918614 C3 -0.1201610000 2 H7_1 H 0.8768931112 -0.1736346505 0.2347370364 H 0.1201610000 0 H5_1 H 0.6703903205 -0.1034920516 0.0271684682 H 0.1201610000 0 S0_1 S 1.0286960114 -0.1665284503 0.3494128266 S2 -0.0456008000 3 C9_1 C 1.2196132787 -0.0244373676 0.3895833902 C3 -0.4854364000 2 H6_1 H 0.7024879316 -0.2112030791 0.1233776054 H 0.1201610000 0 C11_1 C 1.1417452083 -0.1595047063 0.4338468663 C3 0.0995224000 2 C0_1 C 1.3163633220 0.0589558188 0.3883663356 C2 0.5043514000 1 C10_1 C 1.2376285970 -0.0805143528 0.4471387809 C3 -0.1193350000 2 C1_1 C 1.1234456001 -0.2329575219 0.4816421842 C4 -0.1639421000 3 N2_1 N 1.4034177062 0.1276501402 0.3858055963 N -0.4826460000 1 H8_1 H 1.3205362110 -0.0630908798 0.4968456082 H 0.1201610000 0 H1_1 H 1.2706261839 -0.2932463953 0.4615792002 H 0.0677642000 0 H2_1 H 0.8545581927 -0.2442094042 0.4905119073 H 0.0677642000 0 H3_1 H 1.2279604098 -0.2175897355 0.5306408167 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_220 _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 15.8291001416 _cell_length_b 3.9051116922 _cell_length_c 19.4694762630 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.4724139269 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1145358296 0.8338261564 0.1765070990 S2 -0.0456008000 3 C8_0 C -0.2160626869 0.8035703917 0.1960740063 C3 0.4517458000 2 C11_0 C -0.1474757891 0.6435976312 0.0947375905 C3 0.0995224000 2 N0_0 N -0.2417070384 0.9167368985 0.2553953328 N -0.5066723000 2 C9_0 C -0.2732045278 0.6454868034 0.1407408114 C3 -0.4854364000 2 C1_0 C -0.0857539757 0.5851786329 0.0472150383 C4 -0.1639421000 3 C10_0 C -0.2328999052 0.5576468377 0.0837541194 C3 -0.1193350000 2 C2_0 C -0.1982157661 1.0811075306 0.3141082038 C3 0.4659746000 2 H0_0 H -0.3063359818 0.8855230585 0.2572969558 H 0.3325750000 0 C0_0 C -0.3599950124 0.5780165010 0.1426778735 C2 0.5043514000 1 H1_0 H -0.0307516262 0.4280464193 0.0726175664 H 0.0677642000 0 H2_0 H -0.0593443607 0.8264402625 0.0315929464 H 0.0677642000 0 H3_0 H -0.1190614421 0.4534520027 -0.0003169979 H 0.0677642000 0 H8_0 H -0.2664872731 0.4298526116 0.0365255755 H 0.1201610000 0 C3_0 C -0.2435068168 1.1905660337 0.3672143240 C3 -0.3694294000 2 C7_0 C -0.1089899130 1.1528195143 0.3259842872 C3 -0.1393062000 2 N2_0 N -0.4320381179 0.5204325462 0.1449032613 N -0.4826460000 1 N1_0 N -0.3343731429 1.1375304101 0.3619717968 N 0.6580224000 2 C4_0 C -0.1996945737 1.3575896632 0.4279069502 C3 -0.0094750000 2 C6_0 C -0.0671987425 1.3177262763 0.3861426145 C3 -0.1201610000 2 H7_0 H -0.0709481271 1.0755267356 0.2879013727 H 0.1201610000 0 O0_0 O -0.3763737568 0.9695446694 0.3106594907 O1 -0.3770620000 2 O1_0 O -0.3702311060 1.2570061329 0.4082864749 O1 -0.3770620000 2 C5_0 C -0.1123082286 1.4203363389 0.4379044853 C3 -0.1201610000 2 H4_0 H -0.2369857035 1.4366390231 0.4664099552 H 0.1201610000 0 H6_0 H 0.0015626707 1.3691511495 0.3922523250 H 0.1201610000 0 H5_0 H -0.0800872039 1.5519824004 0.4851275812 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_221 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 46.1091858535 _cell_length_b 3.8956254561 _cell_length_c 41.1312025761 _cell_angle_alpha 90.0000000000 _cell_angle_beta 39.3158087891 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4453241227 1.2990114383 -0.3563715369 S2 -0.0456008000 3 C8_0 C 0.3942174899 1.1603843438 -0.2955050205 C3 0.4517458000 2 C11_0 C 0.4301003627 1.1670402203 -0.3820501350 C3 0.0995224000 2 N0_0 N 0.3800282202 1.1904207985 -0.2515756659 N -0.5066723000 2 C9_0 C 0.3667484647 1.0088712280 -0.2957577917 C3 -0.4854364000 2 C1_0 C 0.4617938514 1.2169089571 -0.4375205830 C4 -0.1639421000 3 C10_0 C 0.3876810593 1.0182925603 -0.3452472336 C3 -0.1193350000 2 C2_0 C 0.4005103149 1.3278907127 -0.2423549808 C3 0.4659746000 2 H0_0 H 0.3474476559 1.1002651272 -0.2179801596 H 0.3325750000 0 C0_0 C 0.3242866995 0.8550350062 -0.2519649376 C2 0.5043514000 1 H1_0 H 0.4681195763 1.4898636015 -0.4479460759 H 0.0677642000 0 H2_0 H 0.4469967624 1.0997378323 -0.4465756240 H 0.0677642000 0 H3_0 H 0.4951154285 1.0968732915 -0.4615842863 H 0.0677642000 0 H8_0 H 0.3717981185 0.9132529965 -0.3532013238 H 0.1201610000 0 C3_0 C 0.3764552797 1.3337314786 -0.1910745591 C3 -0.3694294000 2 C7_0 C 0.4451499896 1.4674199171 -0.2811948255 C3 -0.1393062000 2 N2_0 N 0.2894291562 0.7215683438 -0.2154563520 N -0.4826460000 1 N1_0 N 0.3315542111 1.1910604784 -0.1480333197 N 0.6580224000 2 C4_0 C 0.3969086856 1.4743294363 -0.1809229816 C3 -0.0094750000 2 C6_0 C 0.4643651741 1.6086312346 -0.2701458078 C3 -0.1201610000 2 H7_0 H 0.4657640131 1.4621079346 -0.3210692817 H 0.1201610000 0 O0_0 O 0.3129947223 1.2025752862 -0.1046242899 O1 -0.3770620000 2 O1_0 O 0.3116235275 1.0519064562 -0.1547779691 O1 -0.3770620000 2 C5_0 C 0.4402935710 1.6139233671 -0.2197137175 C3 -0.1201610000 2 H4_0 H 0.3774239072 1.4657709527 -0.1415537850 H 0.1201610000 0 H6_0 H 0.4988346849 1.7140620072 -0.3015643864 H 0.1201610000 0 H5_0 H 0.4552737140 1.7245162142 -0.2108702696 H 0.1201610000 0 N2_1 N 0.5380708398 1.6997489712 -0.4636135496 N -0.4826460000 1 C0_1 C 0.5734545820 1.5771543761 -0.5010607429 C2 0.5043514000 1 C9_1 C 0.6164981316 1.4354327995 -0.5458240669 C3 -0.4854364000 2 C8_1 C 0.6443361480 1.2775637912 -0.5464647242 C3 0.4517458000 2 C10_1 C 0.6375531461 1.4437299803 -0.5953923142 C3 -0.1193350000 2 S0_1 S 0.6957530608 1.1527965401 -0.6080736604 S2 -0.0456008000 3 N0_1 N 0.6303174925 1.2326749296 -0.5028065529 N -0.5066723000 2 C11_1 C 0.6802743835 1.2998793923 -0.6330015906 C3 0.0995224000 2 H8_1 H 0.6214784677 1.5583301938 -0.6026887674 H 0.1201610000 0 C2_1 C 0.6510941446 1.0858854191 -0.4943849030 C3 0.4659746000 2 H0_1 H 0.5976939977 1.3189869213 -0.4687461149 H 0.3325750000 0 C1_1 C 0.7118909929 1.2608275188 -0.6886052542 C4 -0.1639421000 3 C3_1 C 0.6270510785 1.0650325350 -0.4431700060 C3 -0.3694294000 2 C7_1 C 0.6958544497 0.9484441808 -0.5338756749 C3 -0.1393062000 2 H1_1 H 0.6977668299 1.3943045126 -0.6976164129 H 0.0677642000 0 H2_1 H 0.7170005774 0.9898015073 -0.6994362961 H 0.0677642000 0 H3_1 H 0.7457195803 1.3688588378 -0.7125361832 H 0.0677642000 0 N1_1 N 0.5814844532 1.1947787734 -0.3992150600 N 0.6580224000 2 C4_1 C 0.6479152992 0.9183139876 -0.4338155242 C3 -0.0094750000 2 C6_1 C 0.7154791723 0.8002003380 -0.5236379809 C3 -0.1201610000 2 H7_1 H 0.7159728036 0.9577963815 -0.5735419072 H 0.1201610000 0 O0_1 O 0.5617456431 1.3489158311 -0.4053640484 O1 -0.3770620000 2 O1_1 O 0.5621931971 1.1563591691 -0.3556652087 O1 -0.3770620000 2 C5_1 C 0.6916467174 0.7854258816 -0.4733380354 C3 -0.1201610000 2 H4_1 H 0.6284725768 0.9165018986 -0.3944521822 H 0.1201610000 0 H6_1 H 0.7498105025 0.6926406277 -0.5553403908 H 0.1201610000 0 H5_1 H 0.7070244636 0.6696839025 -0.4652022692 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_222 _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 28.6968537427 _cell_length_b 3.9088217387 _cell_length_c 21.1490043572 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.8846731247 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1076997963 1.1129466259 -0.8632582482 S2 -0.0456008000 3 C8_0 C 0.1642552664 0.9746219616 -0.8502874330 C3 0.4517458000 2 C11_0 C 0.1180728588 1.2407672823 -0.9401748425 C3 0.0995224000 2 N0_0 N 0.1823825928 0.8265467566 -0.7960256621 N -0.5066723000 2 C9_0 C 0.1904900049 1.0328335796 -0.9041834029 C3 -0.4854364000 2 C1_0 C 0.0792410975 1.3834186032 -0.9807822776 C4 -0.1639421000 3 C10_0 C 0.1635416162 1.1836903290 -0.9548842599 C3 -0.1193350000 2 C2_0 C 0.1622278214 0.7373580201 -0.7404965812 C3 0.4659746000 2 H0_0 H 0.2169745524 0.7499827214 -0.7963723259 H 0.3325750000 0 C0_0 C 0.2377102436 0.9371471248 -0.9076602362 C2 0.5043514000 1 H1_0 H 0.0601872471 1.5850142844 -0.9563356566 H 0.0677642000 0 H2_0 H 0.0535527466 1.1855403572 -0.9947158481 H 0.0677642000 0 H3_0 H 0.0934178321 1.4908917438 -1.0239939027 H 0.0677642000 0 H8_0 H 0.1781572659 1.2464746808 -1.0003909690 H 0.1201610000 0 C3_0 C 0.1888475530 0.5561713886 -0.6925168433 C3 -0.3694294000 2 C7_0 C 0.1155055554 0.8145721265 -0.7267389712 C3 -0.1393062000 2 N2_0 N 0.2767516786 0.8514867671 -0.9097745327 N -0.4826460000 1 N1_0 N 0.2355615027 0.4433419739 -0.7012916945 N 0.6580224000 2 C4_0 C 0.1690722134 0.4694862678 -0.6346946054 C3 -0.0094750000 2 C6_0 C 0.0967773750 0.7249422307 -0.6696697636 C3 -0.1201610000 2 H7_0 H 0.0933598305 0.9526390415 -0.7606794037 H 0.1201610000 0 O0_0 O 0.2553279665 0.2596551267 -0.6601120221 O1 -0.3770620000 2 O1_0 O 0.2561366711 0.5277071581 -0.7510988234 O1 -0.3770620000 2 C5_0 C 0.1235132449 0.5527455989 -0.6228165506 C3 -0.1201610000 2 H4_0 H 0.1908724503 0.3293911917 -0.6006432889 H 0.1201610000 0 H6_0 H 0.0608232304 0.7930511927 -0.6607313391 H 0.1201610000 0 H5_0 H 0.1078615721 0.4792584874 -0.5786457458 H 0.1201610000 0 O1_1 O 0.0154610920 0.5330013882 -0.8514180918 O1 -0.3770620000 2 N1_1 N -0.0078921376 0.5008422450 -0.8030558304 N 0.6580224000 2 O0_1 O 0.0090940063 0.3587112817 -0.7534445684 O1 -0.3770620000 2 C3_1 C -0.0550445814 0.6211453641 -0.8041038419 C3 -0.3694294000 2 C2_1 C -0.0858371986 0.5648291413 -0.7530245812 C3 0.4659746000 2 C4_1 C -0.0708319046 0.7877503514 -0.8597919123 C3 -0.0094750000 2 N0_1 N -0.0696304260 0.4102861641 -0.6983651795 N -0.5066723000 2 C7_1 C -0.1323781504 0.6767788266 -0.7624797028 C3 -0.1393062000 2 C5_1 C -0.1165160930 0.8935291969 -0.8671626624 C3 -0.1201610000 2 H4_1 H -0.0456031638 0.8277198175 -0.8963318362 H 0.1201610000 0 C8_1 C -0.0920751338 0.3064607766 -0.6453287669 C3 0.4517458000 2 H0_1 H -0.0342892741 0.3575950835 -0.6999835370 H 0.3325750000 0 C6_1 C -0.1472632206 0.8353093564 -0.8180129368 C3 -0.1201610000 2 H7_1 H -0.1574795313 0.6451844801 -0.7255112274 H 0.1201610000 0 H5_1 H -0.1289526043 1.0225595235 -0.9100472101 H 0.1201610000 0 S0_1 S -0.1514927888 0.2777203477 -0.6366764870 S2 -0.0456008000 3 C9_1 C -0.0684324206 0.1875067390 -0.5904407494 C3 -0.4854364000 2 H6_1 H -0.1833010951 0.9191691473 -0.8231441572 H 0.1201610000 0 C11_1 C -0.1453482818 0.1108459078 -0.5607751445 C3 0.0995224000 2 C0_1 C -0.0193871306 0.1768878321 -0.5848311234 C2 0.5043514000 1 C10_1 C -0.0993034428 0.0772442445 -0.5428696195 C3 -0.1193350000 2 C1_1 C -0.1877384602 0.0253759816 -0.5248620369 C4 -0.1639421000 3 N2_1 N 0.0214208668 0.1689793895 -0.5818026354 N -0.4826460000 1 H8_1 H -0.0867901203 -0.0186799788 -0.4970895666 H 0.1201610000 0 H1_1 H -0.2111888197 -0.1456153353 -0.5522353936 H 0.0677642000 0 H2_1 H -0.2080129639 0.2552301246 -0.5135707113 H 0.0677642000 0 H3_1 H -0.1773511082 -0.1013247466 -0.4802912376 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_223 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 24.8057661061 _cell_length_b 3.9434307844 _cell_length_c 31.8624040845 _cell_angle_alpha 90.0000000000 _cell_angle_beta 129.9391847127 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3504048638 0.4502403382 0.2421655390 S2 -0.0456008000 3 C8_0 C -0.3304223194 0.4987487155 0.3046865380 C3 0.4517458000 2 C11_0 C -0.4322850916 0.6417235168 0.2067277279 C3 0.0995224000 2 N0_0 N -0.2708412280 0.3950876454 0.3550565487 N -0.5066723000 2 C9_0 C -0.3856030533 0.6656542364 0.2979215573 C3 -0.4854364000 2 C1_0 C -0.4802400761 0.6826804855 0.1461504347 C4 -0.1639421000 3 C10_0 C -0.4429646671 0.7427137381 0.2419633889 C3 -0.1193350000 2 C2_0 C -0.2121364715 0.2254881574 0.3711607083 C3 0.4659746000 2 H0_0 H -0.2684601885 0.4454869211 0.3882200709 H 0.3325750000 0 C0_0 C -0.3819839433 0.7505937824 0.3426192184 C2 0.5043514000 1 H1_0 H -0.5262666749 0.8308721068 0.1327993855 H 0.0677642000 0 H2_0 H -0.4991930764 0.4364421307 0.1252828762 H 0.0677642000 0 H3_0 H -0.4539373816 0.8105121591 0.1330150900 H 0.0677642000 0 H8_0 H -0.4902956433 0.8728348344 0.2285957793 H 0.1201610000 0 C3_0 C -0.1572365093 0.1469890768 0.4279220929 C3 -0.3694294000 2 C7_0 C -0.2014198170 0.1213252691 0.3345200661 C3 -0.1393062000 2 N2_0 N -0.3769676161 0.8206052904 0.3807436978 N -0.4826460000 1 N1_0 N -0.1591451513 0.2526055307 0.4699913068 N 0.6580224000 2 C4_0 C -0.0969303218 -0.0313848004 0.4451875292 C3 -0.0094750000 2 C6_0 C -0.1414175771 -0.0513169320 0.3523864966 C3 -0.1201610000 2 H7_0 H -0.2405986947 0.1785267163 0.2911207225 H 0.1201610000 0 O0_0 O -0.1072558022 0.1927337431 0.5187974603 O1 -0.3770620000 2 O1_0 O -0.2125891986 0.4075792938 0.4572402121 O1 -0.3770620000 2 C5_0 C -0.0886288522 -0.1305229106 0.4081057138 C3 -0.1201610000 2 H4_0 H -0.0575387556 -0.0876323577 0.4886224047 H 0.1201610000 0 H6_0 H -0.1356389442 -0.1237403047 0.3224036667 H 0.1201610000 0 H5_0 H -0.0417977721 -0.2696497432 0.4219621034 H 0.1201610000 0 O0_1 O -0.3938692236 0.2238147357 0.1226733314 O1 -0.3770620000 2 N1_1 N -0.3415360833 0.2786156634 0.1261389335 N 0.6580224000 2 O1_1 O -0.2878261836 0.4304088379 0.1671553712 O1 -0.3770620000 2 C3_1 C -0.3428745801 0.1720962607 0.0824468274 C3 -0.3694294000 2 C2_1 C -0.2872842618 0.2477353939 0.0812189878 C3 0.4659746000 2 C4_1 C -0.4031293590 -0.0046682780 0.0391128594 C3 -0.0094750000 2 N0_1 N -0.2288237621 0.4174888253 0.1240344388 N -0.5066723000 2 C7_1 C -0.2969158232 0.1394172821 0.0344634020 C3 -0.1393062000 2 C5_1 C -0.4106179014 -0.1063507279 -0.0058313775 C3 -0.1201610000 2 H4_1 H -0.4430152350 -0.0591147095 0.0426879777 H 0.1201610000 0 C8_1 C -0.1692102203 0.5258418823 0.1336707967 C3 0.4517458000 2 H0_1 H -0.2318509325 0.4667303904 0.1545225584 H 0.3325750000 0 C6_1 C -0.3568201108 -0.0328998711 -0.0078614520 C3 -0.1201610000 2 H7_1 H -0.2566885969 0.1897913099 0.0311257907 H 0.1201610000 0 H5_1 H -0.4574085359 -0.2448390507 -0.0389562029 H 0.1201610000 0 S0_1 S -0.1492458441 0.4928335715 0.0909431596 S2 -0.0456008000 3 C9_1 C -0.1140562738 0.6868377902 0.1827622479 C3 -0.4854364000 2 H6_1 H -0.3615019484 -0.1143707502 -0.0428196612 H 0.1201610000 0 C11_1 C -0.0675747613 0.6855697475 0.1380408556 C3 0.0995224000 2 C0_1 C -0.1169497307 0.7544443247 0.2246687447 C2 0.5043514000 1 C10_1 C -0.0569157459 0.7741597282 0.1843746316 C3 -0.1193350000 2 C1_1 C -0.0196109694 0.7393203384 0.1256779247 C4 -0.1639421000 3 N2_1 N -0.1206893000 0.8079894445 0.2588903920 N -0.4826460000 1 H8_1 H -0.0096505692 0.9016016009 0.2188652883 H 0.1201610000 0 H1_1 H -0.0458889168 0.8798387615 0.0872243501 H 0.0677642000 0 H2_1 H -0.0014830980 0.4973758297 0.1216582537 H 0.0677642000 0 H3_1 H 0.0267449567 0.8815740483 0.1593434705 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 20.7512546037 _cell_length_b 3.8707370779 _cell_length_c 30.1366862846 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.5558463472 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6772756900 0.2236181999 0.8235255502 S2 -0.0456008000 3 C8_0 C -0.6966260946 0.3044502481 0.7717046163 C3 0.4517458000 2 C11_0 C -0.5972233264 0.3851098651 0.8049832697 C3 0.0995224000 2 N0_0 N -0.7549633282 0.2356801475 0.7594190363 N -0.5066723000 2 C9_0 C -0.6423374605 0.4564854468 0.7413400611 C3 -0.4854364000 2 C1_0 C -0.5505895578 0.3988951575 0.8358354872 C4 -0.1639421000 3 C10_0 C -0.5864415209 0.4982363399 0.7608703744 C3 -0.1193350000 2 C2_0 C -0.8132122283 0.0877191397 0.7823797845 C3 0.4659746000 2 H0_0 H -0.7572605416 0.3046991414 0.7265214250 H 0.3325750000 0 C0_0 C -0.6448122904 0.5640979814 0.6972014238 C2 0.5043514000 1 H1_0 H -0.5044248032 0.5251169261 0.8179638173 H 0.0677642000 0 H2_0 H -0.5384857696 0.1406556211 0.8466197851 H 0.0677642000 0 H3_0 H -0.5720174719 0.5461380602 0.8669290715 H 0.0677642000 0 H8_0 H -0.5401094336 0.6149840552 0.7427426704 H 0.1201610000 0 C3_0 C -0.8671749149 0.0497818728 0.7603020592 C3 -0.3694294000 2 C7_0 C -0.8240295688 -0.0322148531 0.8278025076 C3 -0.1393062000 2 N2_0 N -0.6479701990 0.6569782373 0.6607732401 N -0.4826460000 1 N1_0 N -0.8646339742 0.1781840905 0.7152099150 N 0.6580224000 2 C4_0 C -0.9267704745 -0.1078066338 0.7829932685 C3 -0.0094750000 2 C6_0 C -0.8831619635 -0.1867387191 0.8495009920 C3 -0.1201610000 2 H7_0 H -0.7857623234 -0.0026250504 0.8467845933 H 0.1201610000 0 O0_0 O -0.9147270810 0.1538610539 0.6991862050 O1 -0.3770620000 2 O1_0 O -0.8119216201 0.3185803357 0.6926450373 O1 -0.3770620000 2 C5_0 C -0.9349350821 -0.2281492240 0.8270792795 C3 -0.1201610000 2 H4_0 H -0.9662295394 -0.1321736353 0.7649576399 H 0.1201610000 0 H6_0 H -0.8890996061 -0.2777919405 0.8844531555 H 0.1201610000 0 H5_0 H -0.9811041871 -0.3537344005 0.8439066635 H 0.1201610000 0 N2_1 N -0.6443403218 -0.0510404392 0.9168978354 N -0.4826460000 1 C0_1 C -0.6412641503 0.0801310403 0.9514005127 C2 0.5043514000 1 C9_1 C -0.6390694946 0.2284144244 0.9936273548 C3 -0.4854364000 2 C8_1 C -0.6950916242 0.3676180593 1.0236186399 C3 0.4517458000 2 C10_1 C -0.5816262628 0.2436668352 1.0118591040 C3 -0.1193350000 2 S0_1 S -0.6757925524 0.5004931256 1.0736636151 S2 -0.0456008000 3 N0_1 N -0.7549656535 0.3922565621 1.0121167729 N -0.5066723000 2 C11_1 C -0.5930649330 0.3816219169 1.0547686270 C3 0.0995224000 2 H8_1 H -0.5332515278 0.1563977821 0.9930773216 H 0.1201610000 0 C2_1 C -0.8146929374 0.5267621383 1.0344773710 C3 0.4659746000 2 H0_1 H -0.7568653304 0.3041401566 0.9798733649 H 0.3325750000 0 C1_1 C -0.5448249379 0.4296738228 1.0839874910 C4 -0.1639421000 3 C3_1 C -0.8688183276 0.5318619802 1.0122403376 C3 -0.3694294000 2 C7_1 C -0.8268184970 0.6651355104 1.0790572288 C3 -0.1393062000 2 H1_1 H -0.4961827726 0.3292585780 1.0662574667 H 0.0677642000 0 H2_1 H -0.5391291507 0.7028317620 1.0920832013 H 0.0677642000 0 H3_1 H -0.5611063843 0.2936592702 1.1166530862 H 0.0677642000 0 N1_1 N -0.8641294091 0.3884300575 0.9676961177 N 0.6580224000 2 C4_1 C -0.9303102599 0.6728863031 1.0342355712 C3 -0.0094750000 2 C6_1 C -0.8879457809 0.8018883438 1.1001565690 C3 -0.1201610000 2 H7_1 H -0.7879403259 0.6642311766 1.0978066575 H 0.1201610000 0 O0_1 O -0.9136124217 0.3961676628 0.9507937458 O1 -0.3770620000 2 O1_1 O -0.8102226829 0.2523976984 0.9462696162 O1 -0.3770620000 2 C5_1 C -0.9402550177 0.8064135096 1.0777734203 C3 -0.1201610000 2 H4_1 H -0.9700532384 0.6726800690 1.0163308413 H 0.1201610000 0 H6_1 H -0.8947378825 0.9084250012 1.1344211412 H 0.1201610000 0 H5_1 H -0.9883636487 0.9134583801 1.0942172710 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_225 _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 14.6366985414 _cell_length_b 3.8782967500 _cell_length_c 20.9128033102 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.1539231958 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4384009110 0.3774485653 0.8255305869 S2 -0.0456008000 3 C8_0 C -0.5510200775 0.5184958579 0.8041628613 C3 0.4517458000 2 C11_0 C -0.4340411639 0.5016295740 0.9058398822 C3 0.0995224000 2 N0_0 N -0.6053762681 0.4993366647 0.7445799036 N -0.5066723000 2 C9_0 C -0.5832297339 0.6631366297 0.8580116397 C3 -0.4854364000 2 C1_0 C -0.3490368544 0.4463914808 0.9542668009 C4 -0.1639421000 3 C10_0 C -0.5157722025 0.6488325045 0.9152716557 C3 -0.1193350000 2 C2_0 C -0.5894311387 0.3751837066 0.6860107890 C3 0.4659746000 2 H0_0 H -0.6722080358 0.5958590250 0.7411736934 H 0.3325750000 0 C0_0 C -0.6712248779 0.8151747911 0.8537688075 C2 0.5043514000 1 H1_0 H -0.3343140575 0.1711866234 0.9628597631 H 0.0677642000 0 H2_0 H -0.3577325689 0.5671853393 1.0004077453 H 0.0677642000 0 H3_0 H -0.2883836960 0.5610246719 0.9376419342 H 0.0677642000 0 H8_0 H -0.5275988728 0.7495150092 0.9617739793 H 0.1201610000 0 C3_0 C -0.6611562571 0.3947892754 0.6306405294 C3 -0.3694294000 2 C7_0 C -0.5047178597 0.2254835744 0.6762151697 C3 -0.1393062000 2 N2_0 N -0.7441418126 0.9463572379 0.8490005400 N -0.4826460000 1 N1_0 N -0.7496799032 0.5493941006 0.6331220302 N 0.6580224000 2 C4_0 C -0.6464459236 0.2690545572 0.5701030459 C3 -0.0094750000 2 C6_0 C -0.4917838955 0.1014178723 0.6161793209 C3 -0.1201610000 2 H7_0 H -0.4475709594 0.2058094204 0.7161944094 H 0.1201610000 0 O0_0 O -0.8078700944 0.5652313570 0.5827147699 O1 -0.3770620000 2 O1_0 O -0.7671406733 0.6710553992 0.6861864856 O1 -0.3770620000 2 C5_0 C -0.5628529401 0.1222415011 0.5625679906 C3 -0.1201610000 2 H4_0 H -0.7023768879 0.2909384377 0.5293848910 H 0.1201610000 0 H6_0 H -0.4256239730 -0.0162808700 0.6111520118 H 0.1201610000 0 H5_0 H -0.5530767303 0.0233680419 0.5154036707 H 0.1201610000 0 N2_1 N -0.2427126300 -0.0384048564 0.8594522415 N -0.4826460000 1 C0_1 C -0.1710978438 0.0987370403 0.8610912515 C2 0.5043514000 1 C9_1 C -0.0838714922 0.2536232318 0.8618216482 C3 -0.4854364000 2 C8_1 C -0.0548358563 0.3732814261 0.8053953686 C3 0.4517458000 2 C10_1 C -0.0137422258 0.2847782116 0.9173481273 C3 -0.1193350000 2 S0_1 S 0.0582162667 0.5184937405 0.8217129263 S2 -0.0456008000 3 N0_1 N -0.1125058368 0.4003497877 0.7466157560 N -0.5066723000 2 C11_1 C 0.0672712387 0.4204757556 0.9034344930 C3 0.0995224000 2 H8_1 H -0.0225958247 0.2001267264 0.9655546528 H 0.1201610000 0 C2_1 C -0.0943823718 0.3208840693 0.6859763948 C3 0.4659746000 2 H0_1 H -0.1801949307 0.4763480696 0.7463349046 H 0.3325750000 0 C1_1 C 0.1551236253 0.4779337018 0.9489595356 C4 -0.1639421000 3 C3_1 C -0.1624441130 0.3798546426 0.6298490106 C3 -0.3694294000 2 C7_1 C -0.0096411140 0.1725675243 0.6759559961 C3 -0.1393062000 2 H1_1 H 0.2134439082 0.3523899240 0.9311475517 H 0.0677642000 0 H2_1 H 0.1489456025 0.3711101086 0.9966996990 H 0.0677642000 0 H3_1 H 0.1719125348 0.7531596167 0.9546347148 H 0.0677642000 0 N1_1 N -0.2501743943 0.5371713015 0.6336274167 N 0.6580224000 2 C4_1 C -0.1448948074 0.2881432087 0.5678833893 C3 -0.0094750000 2 C6_1 C 0.0062426162 0.0833421132 0.6146019962 C3 -0.1201610000 2 H7_1 H 0.0435863222 0.1215852866 0.7175102151 H 0.1201610000 0 O0_1 O -0.3028713458 0.6121398619 0.5825797129 O1 -0.3770620000 2 O1_1 O -0.2724517197 0.6010623735 0.6885255710 O1 -0.3770620000 2 C5_1 C -0.0617175012 0.1396389886 0.5600329334 C3 -0.1201610000 2 H4_1 H -0.1986147201 0.3334865677 0.5265434221 H 0.1201610000 0 H6_1 H 0.0717826566 -0.0381472416 0.6092309001 H 0.1201610000 0 H5_1 H -0.0500018908 0.0639204342 0.5118919098 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 40.4842861012 _cell_length_b 3.8730608393 _cell_length_c 30.6973762388 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.1126121362 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3378726156 0.4547865538 -0.6974854527 S2 -0.0456008000 3 C8_0 C 0.3475869507 0.5165638742 -0.6458117454 C3 0.4517458000 2 C11_0 C 0.2980444674 0.6380585739 -0.6810079345 C3 0.0995224000 2 N0_0 N 0.3764416692 0.4184522908 -0.6323568788 N -0.5066723000 2 C9_0 C 0.3206983266 0.6804124377 -0.6169947815 C3 -0.4854364000 2 C1_0 C 0.2747773104 0.6674620808 -0.7126595491 C4 -0.1639421000 3 C10_0 C 0.2928425182 0.7465152763 -0.6377124494 C3 -0.1193350000 2 C2_0 C 0.4051472101 0.2548418440 -0.6541186543 C3 0.4659746000 2 H0_0 H 0.3771883224 0.4619971793 -0.5991878589 H 0.3325750000 0 C0_0 C 0.3218810671 0.7729525708 -0.5729836491 C2 0.5043514000 1 H1_0 H 0.2674460329 0.4131530532 -0.7233480398 H 0.0677642000 0 H2_0 H 0.2867089905 0.8090659844 -0.7428043550 H 0.0677642000 0 H3_0 H 0.2517873931 0.8053207388 -0.6965812686 H 0.0677642000 0 H8_0 H 0.2699686385 0.8771806369 -0.6209296744 H 0.1201610000 0 C3_0 C 0.4306817718 0.1593731001 -0.6301443546 C3 -0.3694294000 2 C7_0 C 0.4114427462 0.1715857632 -0.6999002585 C3 -0.1393062000 2 N2_0 N 0.3232992908 0.8528459237 -0.5365927163 N -0.4826460000 1 N1_0 N 0.4279895194 0.2338361407 -0.5837758063 N 0.6580224000 2 C4_0 C 0.4601990441 -0.0111655177 -0.6517633866 C3 -0.0094750000 2 C6_0 C 0.4408130429 0.0058979103 -0.7205741367 C3 -0.1201610000 2 H7_0 H 0.3933124821 0.2418437643 -0.7200364434 H 0.1201610000 0 O0_0 O 0.4028795194 0.4034569641 -0.5629055979 O1 -0.3770620000 2 O1_0 O 0.4507100936 0.1329637817 -0.5648733330 O1 -0.3770620000 2 C5_0 C 0.4654653160 -0.0872193063 -0.6965538534 C3 -0.1201610000 2 H4_0 H 0.4786813715 -0.0816393453 -0.6321741332 H 0.1201610000 0 H6_0 H 0.4443958736 -0.0542066707 -0.7559108957 H 0.1201610000 0 H5_0 H 0.4883997602 -0.2214029826 -0.7124222038 H 0.1201610000 0 N2_1 N 0.3245809353 0.1590385710 -0.7936353885 N -0.4826460000 1 C0_1 C 0.3229941142 0.0250408474 -0.8273845232 C2 0.5043514000 1 C9_1 C 0.3215868930 -0.1291322747 -0.8684750257 C3 -0.4854364000 2 C8_1 C 0.3500892298 -0.2692796462 -0.8968466322 C3 0.4517458000 2 C10_1 C 0.2919808395 -0.1523703287 -0.8867630502 C3 -0.1193350000 2 S0_1 S 0.3397256484 -0.4146676834 -0.9455459129 S2 -0.0456008000 3 N0_1 N 0.3808294844 -0.2926871816 -0.8848705641 N -0.5066723000 2 C11_1 C 0.2975979496 -0.2991708025 -0.9281764262 C3 0.0995224000 2 H8_1 H 0.2674053798 -0.0586471608 -0.8697180274 H 0.1201610000 0 C2_1 C 0.4112033072 -0.4201968508 -0.9072207310 C3 0.4659746000 2 H0_1 H 0.3817169621 -0.2244147727 -0.8524805753 H 0.3325750000 0 C1_1 C 0.2731240904 -0.3560718282 -0.9577053293 C4 -0.1639421000 3 C3_1 C 0.4385139195 -0.4675100067 -0.8845166196 C3 -0.3694294000 2 C7_1 C 0.4173921505 -0.5114280131 -0.9527198880 C3 -0.1393062000 2 H1_1 H 0.2819920915 -0.2319984260 -0.9901805112 H 0.0677642000 0 H2_1 H 0.2696754116 -0.6315006114 -0.9640543614 H 0.0677642000 0 H3_1 H 0.2485208984 -0.2455302516 -0.9422390111 H 0.0677642000 0 N1_1 N 0.4362293665 -0.3736954445 -0.8387804231 N 0.6580224000 2 C4_1 C 0.4694130937 -0.6072114534 -0.9068519063 C3 -0.0094750000 2 C6_1 C 0.4480191201 -0.6489634224 -0.9739990584 C3 -0.1201610000 2 H7_1 H 0.3984042792 -0.4649721052 -0.9724613949 H 0.1201610000 0 O0_1 O 0.4602913336 -0.4406647481 -0.8204710182 O1 -0.3770620000 2 O1_1 O 0.4099596747 -0.2214320343 -0.8179243223 O1 -0.3770620000 2 C5_1 C 0.4742747802 -0.7002260956 -0.9511034149 C3 -0.1201610000 2 H4_1 H 0.4893577246 -0.6375471458 -0.8882770336 H 0.1201610000 0 H6_1 H 0.4514086201 -0.7143198216 -1.0091386842 H 0.1201610000 0 H5_1 H 0.4984569081 -0.8061246534 -0.9677627355 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_227 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2822463027 _cell_length_b 8.2155975108 _cell_length_c 18.8700508846 _cell_angle_alpha 82.8480135813 _cell_angle_beta 97.7853139765 _cell_angle_gamma 71.2907383289 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2743968266 0.0606115170 0.0921158686 S2 -0.0456008000 3 C8_0 C 0.4067043835 0.1571086677 0.0537159906 C3 0.4517458000 2 C11_0 C 0.4418974526 -0.0716515513 0.1619112954 C3 0.0995224000 2 N0_0 N 0.3613712551 0.2821770948 -0.0075977776 N -0.5066723000 2 C9_0 C 0.5763434911 0.0869276744 0.0945162615 C3 -0.4854364000 2 C1_0 C 0.4100367542 -0.1956968532 0.2183128899 C4 -0.1639421000 3 C10_0 C 0.5931802289 -0.0419388185 0.1558476690 C3 -0.1193350000 2 C2_0 C 0.2104420412 0.3580450014 -0.0575809907 C3 0.4659746000 2 H0_0 H 0.4582639356 0.3267344195 -0.0220747827 H 0.3325750000 0 C0_0 C 0.7140352690 0.1357407488 0.0743196982 C2 0.5043514000 1 H1_0 H 0.5317733485 -0.2716084656 0.2558784406 H 0.0677642000 0 H2_0 H 0.3583336847 -0.2883861869 0.1944767038 H 0.0677642000 0 H3_0 H 0.3176823636 -0.1280858970 0.2506830737 H 0.0677642000 0 H8_0 H 0.7143153405 -0.1104719590 0.1939845207 H 0.1201610000 0 C3_0 C 0.2055129109 0.4727967023 -0.1224159937 C3 -0.3694294000 2 C7_0 C 0.0544948372 0.3290664161 -0.0491004755 C3 -0.1393062000 2 N2_0 N 0.8267783416 0.1777389261 0.0561624526 N -0.4826460000 1 N1_0 N 0.3545127813 0.5124449732 -0.1381594107 N 0.6580224000 2 C4_0 C 0.0512062000 0.5528326424 -0.1739664197 C3 -0.0094750000 2 C6_0 C -0.0960849308 0.4096508788 -0.1003689470 C3 -0.1201610000 2 H7_0 H 0.0470166225 0.2459336291 -0.0009876863 H 0.1201610000 0 O0_0 O 0.4928775692 0.4567648545 -0.0904245455 O1 -0.3770620000 2 O1_0 O 0.3468815629 0.6008902385 -0.1979642781 O1 -0.3770620000 2 C5_0 C -0.0993314193 0.5228251569 -0.1633126379 C3 -0.1201610000 2 H4_0 H 0.0547574107 0.6394528822 -0.2218064298 H 0.1201610000 0 H6_0 H -0.2144733849 0.3872676095 -0.0904390640 H 0.1201610000 0 H5_0 H -0.2192533065 0.5877605556 -0.2027882563 H 0.1201610000 0 H1_1 H 0.0172632249 -0.0511154078 0.2368498632 H 0.0677642000 0 C1_1 C -0.0281651375 0.0038417693 0.2836536518 C4 -0.1639421000 3 C11_1 C -0.0676716544 -0.1302542474 0.3322637647 C3 0.0995224000 2 H2_1 H -0.1437396224 0.1210668633 0.2631790101 H 0.0677642000 0 H3_1 H 0.0717435638 0.0470689907 0.3116176304 H 0.0677642000 0 S0_1 S -0.1387820786 -0.0882978404 0.4130411066 S2 -0.0456008000 3 C10_1 C -0.0638735791 -0.2924973348 0.3204846730 C3 -0.1193350000 2 C8_1 C -0.1693901318 -0.2867023807 0.4302079134 C3 0.4517458000 2 C9_1 C -0.1218100882 -0.3836978062 0.3753721845 C3 -0.4854364000 2 H8_1 H -0.0216779744 -0.3464499055 0.2735621824 H 0.1201610000 0 N0_1 N -0.2313279012 -0.3495665167 0.4874135952 N -0.5066723000 2 C0_1 C -0.1315169940 -0.5520433360 0.3766432048 C2 0.5043514000 1 C2_1 C -0.2961957800 -0.2782227038 0.5437800990 C3 0.4659746000 2 H0_1 H -0.2403500153 -0.4729944315 0.4879626214 H 0.3325750000 0 N2_1 N -0.1387011797 -0.6928655020 0.3801886982 N -0.4826460000 1 C3_1 C -0.3622784218 -0.3756560587 0.5937836708 C3 -0.3694294000 2 C7_1 C -0.3031826082 -0.1101962865 0.5562555358 C3 -0.1393062000 2 N1_1 N -0.3684666049 -0.5450061677 0.5860953261 N 0.6580224000 2 C4_1 C -0.4275817812 -0.3064946612 0.6527799720 C3 -0.0094750000 2 C6_1 C -0.3689639013 -0.0440072235 0.6143384098 C3 -0.1201610000 2 H7_1 H -0.2565909175 -0.0295877427 0.5198240328 H 0.1201610000 0 O0_1 O -0.3076202897 -0.6173615728 0.5352106726 O1 -0.3770620000 2 O1_1 O -0.4341999986 -0.6192040741 0.6297056311 O1 -0.3770620000 2 C5_1 C -0.4298952648 -0.1426928127 0.6636296202 C3 -0.1201610000 2 H4_1 H -0.4791210831 -0.3838851101 0.6883747075 H 0.1201610000 0 H6_1 H -0.3755949517 0.0882269801 0.6204444606 H 0.1201610000 0 H5_1 H -0.4817453999 -0.0900793323 0.7092707284 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_228 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.0678920629 _cell_length_b 16.4321205006 _cell_length_c 8.2488334532 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.9845479112 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8226512364 0.8212191839 -0.6431002589 S2 -0.0456008000 3 C8_0 C -0.8430357127 0.9247550305 -0.6672577307 C3 0.4517458000 2 C11_0 C -0.6542546443 0.8332971973 -0.5827124512 C3 0.0995224000 2 N0_0 N -0.9577387864 0.9640620860 -0.7147979650 N -0.5066723000 2 C9_0 C -0.7233360884 0.9670240140 -0.6264598629 C3 -0.4854364000 2 C1_0 C -0.5645229709 0.7625889139 -0.5487627758 C4 -0.1639421000 3 C10_0 C -0.6180001067 0.9138312767 -0.5788587083 C3 -0.1193350000 2 C2_0 C -1.0715668461 0.9366534152 -0.7811506791 C3 0.4659746000 2 H0_0 H -0.9554079894 1.0272849236 -0.7132939399 H 0.3325750000 0 C0_0 C -0.7099490500 1.0523680415 -0.6326129187 C2 0.5043514000 1 H1_0 H -0.5178527301 0.7255245780 -0.6623718709 H 0.0677642000 0 H2_0 H -0.6348790559 0.7222507507 -0.4517681201 H 0.0677642000 0 H3_0 H -0.4685980182 0.7856948465 -0.5049948229 H 0.0677642000 0 H8_0 H -0.5162331288 0.9345061463 -0.5458092368 H 0.1201610000 0 C3_0 C -1.1679094247 0.9941653592 -0.8343770967 C3 -0.3694294000 2 C7_0 C -1.0995704946 0.8533863364 -0.8034017338 C3 -0.1393062000 2 N2_0 N -0.6989781551 1.1234637161 -0.6363388296 N -0.4826460000 1 N1_0 N -1.1496297168 1.0807488826 -0.8234970578 N 0.6580224000 2 C4_0 C -1.2837378382 0.9676372513 -0.9054249094 C3 -0.0094750000 2 C6_0 C -1.2134182885 0.8285982142 -0.8749574799 C3 -0.1201610000 2 H7_0 H -1.0300967866 0.8070831883 -0.7654481433 H 0.1201610000 0 O0_0 O -1.0469955308 1.1086815308 -0.7612755851 O1 -0.3770620000 2 O1_0 O -1.2346029688 1.1268281839 -0.8773009353 O1 -0.3770620000 2 C5_0 C -1.3066657185 0.8857476943 -0.9263346379 C3 -0.1201610000 2 H4_0 H -1.3530574365 1.0139646220 -0.9436306963 H 0.1201610000 0 H6_0 H -1.2304458943 0.7636107280 -0.8898943631 H 0.1201610000 0 H5_0 H -1.3954351204 0.8659300905 -0.9831914100 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_229 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1581193418 _cell_length_b 8.1231316705 _cell_length_c 21.0035237188 _cell_angle_alpha 86.9137497496 _cell_angle_beta 98.1332440653 _cell_angle_gamma 117.9887611779 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4064210300 0.7102899515 0.0788548753 S2 -0.0456008000 3 C8_0 C 0.5877207238 0.8517853507 0.0359854900 C3 0.4517458000 2 C11_0 C 0.5151816402 0.8429170419 0.1490162383 C3 0.0995224000 2 N0_0 N 0.6000783418 0.8322423678 -0.0272178488 N -0.5066723000 2 C9_0 C 0.7270273836 0.9990151102 0.0754853286 C3 -0.4854364000 2 C1_0 C 0.4266999015 0.7860464976 0.2094105608 C4 -0.1639421000 3 C10_0 C 0.6828247406 0.9912361749 0.1393352966 C3 -0.1193350000 2 C2_0 C 0.4842234799 0.7002439599 -0.0730864776 C3 0.4659746000 2 H0_0 H 0.7172602261 0.9341825424 -0.0455267298 H 0.3325750000 0 C0_0 C 0.8914251353 1.1382634884 0.0536082233 C2 0.5043514000 1 H1_0 H 0.5169271494 0.8877173754 0.2477054545 H 0.0677642000 0 H2_0 H 0.4104327356 0.6486441484 0.2255035400 H 0.0677642000 0 H3_0 H 0.2875725717 0.7793558955 0.2037208164 H 0.0677642000 0 H8_0 H 0.7742465665 1.0929614967 0.1767102837 H 0.1201610000 0 C3_0 C 0.5316054555 0.7159921338 -0.1372471217 C3 -0.3694294000 2 C7_0 C 0.3152179346 0.5446794525 -0.0608536960 C3 -0.1393062000 2 N2_0 N 1.0276237889 1.2535399947 0.0349579026 N -0.4826460000 1 N1_0 N 0.6977702967 0.8673816276 -0.1565067790 N 0.6580224000 2 C4_0 C 0.4125552734 0.5824575146 -0.1850181891 C3 -0.0094750000 2 C6_0 C 0.2003194707 0.4146859444 -0.1084832177 C3 -0.1201610000 2 H7_0 H 0.2707005098 0.5211921377 -0.0133376717 H 0.1201610000 0 O0_0 O 0.8044626373 0.9982269308 -0.1167428059 O1 -0.3770620000 2 O1_0 O 0.7343081193 0.8695755710 -0.2124422712 O1 -0.3770620000 2 C5_0 C 0.2478725606 0.4328493163 -0.1711169047 C3 -0.1201610000 2 H4_0 H 0.4523564213 0.6017658447 -0.2332163945 H 0.1201610000 0 H6_0 H 0.0719689315 0.2964669980 -0.0965400375 H 0.1201610000 0 H5_0 H 0.1562174790 0.3306939960 -0.2084551104 H 0.1201610000 0 H1_1 H 0.0750462803 0.3258395801 0.2321939698 H 0.0677642000 0 C1_1 C 0.0202570590 0.3544777302 0.2727580562 C4 -0.1639421000 3 C11_1 C -0.0567352416 0.1842897373 0.3129112467 C3 0.0995224000 2 H2_1 H -0.0858745416 0.3981058632 0.2540833435 H 0.0677642000 0 H3_1 H 0.1361301146 0.4725640981 0.3005729883 H 0.0677642000 0 S0_1 S -0.1302763567 0.1893930299 0.3862833234 S2 -0.0456008000 3 C10_1 C -0.0729229038 0.0126322518 0.3016316111 C3 -0.1193350000 2 C8_1 C -0.1773165692 -0.0379975456 0.4033825206 C3 0.4517458000 2 C9_1 C -0.1434149527 -0.1166944694 0.3520001531 C3 -0.4854364000 2 H8_1 H -0.0282688460 -0.0190017006 0.2595447121 H 0.1201610000 0 N0_1 N -0.2362794184 -0.1328655222 0.4584300847 N -0.5066723000 2 C0_1 C -0.1723519052 -0.3016114354 0.3505072725 C2 0.5043514000 1 C2_1 C -0.2724220901 -0.0816825077 0.5138450970 C3 0.4659746000 2 H0_1 H -0.2531388700 -0.2676409283 0.4612163427 H 0.3325750000 0 N2_1 N -0.1966996670 -0.4553110584 0.3477242718 N -0.4826460000 1 C3_1 C -0.3268474578 -0.2106801488 0.5658432973 C3 -0.3694294000 2 C7_1 C -0.2600269451 0.0948339029 0.5233934060 C3 -0.1393062000 2 N1_1 N -0.3385548892 -0.3919034067 0.5638949694 N 0.6580224000 2 C4_1 C -0.3680229914 -0.1620395756 0.6225015226 C3 -0.0094750000 2 C6_1 C -0.2991166288 0.1407600507 0.5799302567 C3 -0.1201610000 2 H7_1 H -0.2215975515 0.1981082089 0.4856934601 H 0.1201610000 0 O0_1 O -0.2969991085 -0.4420994051 0.5149712069 O1 -0.3770620000 2 O1_1 O -0.3878391788 -0.4976217320 0.6105688790 O1 -0.3770620000 2 C5_1 C -0.3539513762 0.0121152122 0.6298917991 C3 -0.1201610000 2 H4_1 H -0.4100666255 -0.2652947199 0.6600670844 H 0.1201610000 0 H6_1 H -0.2896273641 0.2780308890 0.5846222836 H 0.1201610000 0 H5_1 H -0.3841419218 0.0485893485 0.6743411465 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_230 _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 38.0886697219 _cell_length_b 3.9431232122 _cell_length_c 15.9378182402 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0498675579 0.7691154912 0.9379984076 S2 -0.0456008000 3 C8_0 C 0.0398343271 0.7339710342 0.8326693673 C3 0.4517458000 2 C11_0 C 0.0906657525 0.5767756383 0.9255443535 C3 0.0995224000 2 N0_0 N 0.0100176216 0.8408966263 0.7923105792 N -0.5066723000 2 C9_0 C 0.0673699788 0.5723066813 0.7897464671 C3 -0.4854364000 2 C1_0 C 0.1145327993 0.5238326508 0.9983974544 C4 -0.1639421000 3 C10_0 C 0.0959753089 0.4871138316 0.8436286311 C3 -0.1193350000 2 C2_0 C -0.0191668619 1.0107104692 0.8194739728 C3 0.4659746000 2 H0_0 H 0.0085472506 0.7912933192 0.7283666588 H 0.3325750000 0 C0_0 C 0.0655826797 0.4989332380 0.7033530054 C2 0.5043514000 1 H1_0 H 0.1235790707 0.7660879389 1.0244126863 H 0.0677642000 0 H2_0 H 0.1376966255 0.3811222869 0.9777108619 H 0.0677642000 0 H3_0 H 0.1013457764 0.3841508401 1.0490792049 H 0.0677642000 0 H8_0 H 0.1196050041 0.3600745263 0.8219625251 H 0.1201610000 0 C3_0 C -0.0468759096 1.0874692540 0.7614670317 C3 -0.3694294000 2 C7_0 C -0.0239934245 1.1183018761 0.9033719631 C3 -0.1393062000 2 N2_0 N 0.0631391987 0.4385469962 0.6316028906 N -0.4826460000 1 N1_0 N -0.0461436231 0.9835863779 0.6752497264 N 0.6580224000 2 C4_0 C -0.0769843068 1.2638236542 0.7879780556 C3 -0.0094750000 2 C6_0 C -0.0539066687 1.2903661494 0.9282300342 C3 -0.1201610000 2 H7_0 H -0.0039325656 1.0671388721 0.9502417178 H 0.1201610000 0 O0_0 O -0.0721105635 1.0447370661 0.6298340151 O1 -0.3770620000 2 O1_0 O -0.0195086350 0.8292223579 0.6468348433 O1 -0.3770620000 2 C5_0 C -0.0807572531 1.3642534051 0.8704234771 C3 -0.1201610000 2 H4_0 H -0.0969060343 1.3186039968 0.7410052528 H 0.1201610000 0 H6_0 H -0.0562485571 1.3709155154 0.9935123821 H 0.1201610000 0 H5_0 H -0.1041405691 1.5022347409 0.8899778725 H 0.1201610000 0 H8_1 H 0.1291804328 0.8810999290 0.7158654144 H 0.1201610000 0 C10_1 C 0.1528750981 1.0110051158 0.6955603947 C3 -0.1193350000 2 C9_1 C 0.1815089452 1.0862717989 0.7502874836 C3 -0.4854364000 2 C11_1 C 0.1582732341 1.1140229385 0.6146312612 C3 0.0995224000 2 C0_1 C 0.1829831128 1.0033397112 0.8361479858 C2 0.5043514000 1 C8_1 C 0.2091612755 1.2526120012 0.7089268052 C3 0.4517458000 2 S0_1 S 0.1992645601 1.3038339169 0.6039864674 S2 -0.0456008000 3 C1_1 C 0.1341794295 1.0776390593 0.5415799437 C4 -0.1639421000 3 N2_1 N 0.1849876808 0.9368204752 0.9076191994 N -0.4826460000 1 N0_1 N 0.2389147074 1.3548553119 0.7502856126 N -0.5066723000 2 H1_1 H 0.1247882364 1.3256150688 0.5197897306 H 0.0677642000 0 H2_1 H 0.1471421431 0.9519026332 0.4885108124 H 0.0677642000 0 H3_1 H 0.1111573549 0.9295666944 0.5606777907 H 0.0677642000 0 C2_1 C 0.2683817078 1.5227820151 0.7241549984 C3 0.4659746000 2 H0_1 H 0.2400329550 1.3037635720 0.8141940780 H 0.3325750000 0 C3_1 C 0.2958076525 1.5980945589 0.7830524085 C3 -0.3694294000 2 C7_1 C 0.2739285690 1.6277381684 0.6403181228 C3 -0.1393062000 2 N1_1 N 0.2947126002 1.4889814069 0.8687939184 N 0.6580224000 2 C4_1 C 0.3260547077 1.7752316741 0.7577439402 C3 -0.0094750000 2 C6_1 C 0.3040496361 1.7988342123 0.6165046714 C3 -0.1201610000 2 H7_1 H 0.2543969729 1.5723024726 0.5924867831 H 0.1201610000 0 O0_1 O 0.2677001882 1.3378755679 0.8962260128 O1 -0.3770620000 2 O1_1 O 0.3207408463 1.5402877064 0.9147574875 O1 -0.3770620000 2 C5_1 C 0.3303653589 1.8758435784 0.6754592940 C3 -0.1201610000 2 H4_1 H 0.3456949048 1.8296270174 0.8054189096 H 0.1201610000 0 H6_1 H 0.3071007841 1.8718194733 0.5508668537 H 0.1201610000 0 H5_1 H 0.3538551848 2.0141145380 0.6567150442 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_231 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2439034796 _cell_length_b 3.9309155276 _cell_length_c 41.6708941264 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.1797686512 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6096079047 0.1939247678 -0.8381849652 S2 -0.0456008000 3 C8_0 C 0.3828742791 0.0424332945 -0.8480829414 C3 0.4517458000 2 C11_0 C 0.6299517120 0.0685102322 -0.7977090504 C3 0.0995224000 2 N0_0 N 0.2661383522 0.0592557412 -0.8777330417 N -0.5066723000 2 C9_0 C 0.3271759385 -0.1077288857 -0.8207338551 C3 -0.4854364000 2 C1_0 C 0.8044929345 0.1366298440 -0.7737750711 C4 -0.1639421000 3 C10_0 C 0.4694420856 -0.0880426344 -0.7923525192 C3 -0.1193350000 2 C2_0 C 0.2896436885 0.1894695737 -0.9072370286 C3 0.4659746000 2 H0_0 H 0.1329728183 -0.0436216393 -0.8790502808 H 0.3325750000 0 C0_0 C 0.1525177184 -0.2691392551 -0.8222337791 C2 0.5043514000 1 H1_0 H 0.8263325661 0.4104125542 -0.7694051806 H 0.0677642000 0 H2_0 H 0.9286742476 0.0396514493 -0.7825075633 H 0.0677642000 0 H3_0 H 0.7957349582 0.0125905410 -0.7504820730 H 0.0677642000 0 H8_0 H 0.4529583175 -0.1912080916 -0.7688100877 H 0.1201610000 0 C3_0 C 0.1401652584 0.1650846733 -0.9347902802 C3 -0.3694294000 2 C7_0 C 0.4562209078 0.3502999823 -0.9125338788 C3 -0.1393062000 2 N2_0 N 0.0078609591 -0.4080559567 -0.8240883135 N -0.4826460000 1 N1_0 N -0.0351998857 0.0015401199 -0.9332899339 N 0.6580224000 2 C4_0 C 0.1619811360 0.2950931248 -0.9652979781 C3 -0.0094750000 2 C6_0 C 0.4737406523 0.4805073517 -0.9427404432 C3 -0.1201610000 2 H7_0 H 0.5748225340 0.3756215558 -0.8926639544 H 0.1201610000 0 O0_0 O -0.0638556403 -0.1227112600 -0.9064984886 O1 -0.3770620000 2 O1_0 O -0.1564906372 -0.0191645523 -0.9585300707 O1 -0.3770620000 2 C5_0 C 0.3261043903 0.4536155731 -0.9694671932 C3 -0.1201610000 2 H4_0 H 0.0458340241 0.2642061759 -0.9854638537 H 0.1201610000 0 H6_0 H 0.6039934536 0.6075879221 -0.9454125973 H 0.1201610000 0 H5_0 H 0.3391084880 0.5571597558 -0.9931957483 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 22.5224292600 _cell_length_b 3.9053044089 _cell_length_c 29.8088768929 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.8199760978 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8256476733 0.8379468134 0.1152205967 S2 -0.0456008000 3 C8_0 C -0.8057716690 0.7125934962 0.0547057338 C3 0.4517458000 2 C11_0 C -0.9065598240 0.6920464933 0.1373193322 C3 0.0995224000 2 N0_0 N -0.7467937433 0.7582594523 0.0132056026 N -0.5066723000 2 C9_0 C -0.8604161787 0.5557564238 0.0522722012 C3 -0.4854364000 2 C1_0 C -0.9541201789 0.7324593906 0.1909890862 C4 -0.1639421000 3 C10_0 C -0.9172251853 0.5482963374 0.0996402997 C3 -0.1193350000 2 C2_0 C -0.6882937816 0.9048110871 0.0067605943 C3 0.4659746000 2 H0_0 H -0.7446084521 0.6772689118 -0.0206675399 H 0.3325750000 0 C0_0 C -0.8572294579 0.4161810405 0.0077501752 C2 0.5043514000 1 H1_0 H -0.9341074549 0.6241537311 0.2154477713 H 0.0677642000 0 H2_0 H -1.0006562975 0.6008703310 0.1985222528 H 0.0677642000 0 H3_0 H -0.9651633155 1.0032351934 0.2012437712 H 0.0677642000 0 H8_0 H -0.9641306623 0.4346662887 0.1053717495 H 0.1201610000 0 C3_0 C -0.6349072332 0.9351258884 -0.0425532537 C3 -0.3694294000 2 C7_0 C -0.6768563345 1.0322470640 0.0466552723 C3 -0.1393062000 2 N2_0 N -0.8529869430 0.2966092463 -0.0296157342 N -0.4826460000 1 N1_0 N -0.6388110836 0.8086163135 -0.0863956862 N 0.6580224000 2 C4_0 C -0.5747601735 1.0866787816 -0.0498853946 C3 -0.0094750000 2 C6_0 C -0.6170958696 1.1804021351 0.0385727910 C3 -0.1201610000 2 H7_0 H -0.7150712183 1.0120363514 0.0849155412 H 0.1201610000 0 O0_0 O -0.6907167067 0.6548844583 -0.0819936677 O1 -0.3770620000 2 O1_0 O -0.5907175900 0.8485607091 -0.1281173020 O1 -0.3770620000 2 C5_0 C -0.5654781314 1.2076038767 -0.0099603948 C3 -0.1201610000 2 H4_0 H -0.5355126840 1.1063557821 -0.0876849438 H 0.1201610000 0 H6_0 H -0.6107638268 1.2773151414 0.0704773314 H 0.1201610000 0 H5_0 H -0.5181792286 1.3208503100 -0.0166981311 H 0.1201610000 0 N2_1 N -0.8511203373 1.2224827991 0.2210247822 N -0.4826460000 1 C0_1 C -0.8542920348 1.3556527856 0.2572603453 C2 0.5043514000 1 C9_1 C -0.8571300723 1.5086314540 0.3009122985 C3 -0.4854364000 2 C8_1 C -0.8020762129 1.6635102291 0.3029456737 C3 0.4517458000 2 C10_1 C -0.9143330066 1.5146279418 0.3480413308 C3 -0.1193350000 2 S0_1 S -0.8220248989 1.8002881666 0.3630372245 S2 -0.0456008000 3 N0_1 N -0.7428382874 1.7010336170 0.2613734565 N -0.5066723000 2 C11_1 C -0.9035421907 1.6637885770 0.3853204269 C3 0.0995224000 2 H8_1 H -0.9617431462 1.4068248901 0.3540009795 H 0.1201610000 0 C2_1 C -0.6840572400 1.8458539877 0.2545563334 C3 0.4659746000 2 H0_1 H -0.7409186297 1.6174611947 0.2277002269 H 0.3325750000 0 C1_1 C -0.9513187852 1.7108313607 0.4388157842 C4 -0.1639421000 3 C3_1 C -0.6303203742 1.8676342639 0.2052508709 C3 -0.3694294000 2 C7_1 C -0.6724629648 1.9770529814 0.2941711136 C3 -0.1393062000 2 H1_1 H -0.9987437448 1.5910406130 0.4458702566 H 0.0677642000 0 H2_1 H -0.9601665142 1.9826367807 0.4490878533 H 0.0677642000 0 H3_1 H -0.9326086483 1.5922006633 0.4634745011 H 0.0677642000 0 N1_1 N -0.6333439237 1.7217325445 0.1621104530 N 0.6580224000 2 C4_1 C -0.5705062032 2.0255991681 0.1974597836 C3 -0.0094750000 2 C6_1 C -0.6129981733 2.1305637196 0.2856241139 C3 -0.1201610000 2 H7_1 H -0.7099849331 1.9540211186 0.3326331845 H 0.1201610000 0 O0_1 O -0.6864442465 1.5810649457 0.1665650695 O1 -0.3770620000 2 O1_1 O -0.5832880257 1.7303468524 0.1209519510 O1 -0.3770620000 2 C5_1 C -0.5617001955 2.1593812725 0.2369613955 C3 -0.1201610000 2 H4_1 H -0.5312080364 2.0404588954 0.1596204002 H 0.1201610000 0 H6_1 H -0.6064870860 2.2283383439 0.3174079424 H 0.1201610000 0 H5_1 H -0.5152032466 2.2836217378 0.2300609821 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 8.5246967985 _cell_length_b 13.1743244096 _cell_length_c 21.0235526041 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.9223856310 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3903277490 0.5963378466 -0.8720903288 S2 -0.0456008000 3 C8_0 C -0.5828661735 0.6341540388 -0.8887957313 C3 0.4517458000 2 C11_0 C -0.3470112016 0.6013155718 -0.9516228746 C3 0.0995224000 2 N0_0 N -0.6973183283 0.6424266365 -0.8461898960 N -0.5066723000 2 C9_0 C -0.6102711624 0.6512250254 -0.9545497363 C3 -0.4854364000 2 C1_0 C -0.1868484646 0.5766101397 -0.9714375485 C4 -0.1639421000 3 C10_0 C -0.4756863968 0.6313090592 -0.9893541220 C3 -0.1193350000 2 C2_0 C -0.6887586091 0.6435458289 -0.7808466907 C3 0.4659746000 2 H0_0 H -0.8123120505 0.6506001957 -0.8647675723 H 0.3325750000 0 C0_0 C -0.7532498623 0.6865738479 -0.9838718674 C2 0.5043514000 1 H1_0 H -0.1375206585 0.5084232116 -0.9476989302 H 0.0677642000 0 H2_0 H -0.1038336340 0.6390725281 -0.9609695786 H 0.0677642000 0 H3_0 H -0.1941916694 0.5636073652 -1.0230836891 H 0.0677642000 0 H8_0 H -0.4751050473 0.6392081736 -1.0408371114 H 0.1201610000 0 C3_0 C -0.8296033831 0.6453012340 -0.7471296815 C3 -0.3694294000 2 C7_0 C -0.5446880127 0.6437094595 -0.7432463866 C3 -0.1393062000 2 N2_0 N -0.8698918008 0.7165347627 -1.0101138216 N -0.4826460000 1 N1_0 N -0.9842190952 0.6489437634 -0.7787807841 N 0.6580224000 2 C4_0 C -0.8220351589 0.6462649543 -0.6802028242 C3 -0.0094750000 2 C6_0 C -0.5403213271 0.6458031568 -0.6773408349 C3 -0.1201610000 2 H7_0 H -0.4338770052 0.6449729041 -0.7660097521 H 0.1201610000 0 O0_0 O -1.1014310594 0.6490508649 -0.7465160823 O1 -0.3770620000 2 O1_0 O -0.9983295120 0.6530029791 -0.8392002763 O1 -0.3770620000 2 C5_0 C -0.6792410820 0.6466662926 -0.6451169831 C3 -0.1201610000 2 H4_0 H -0.9324535161 0.6484249408 -0.6573776728 H 0.1201610000 0 H6_0 H -0.4262109038 0.6477161597 -0.6507013759 H 0.1201610000 0 H5_0 H -0.6763610283 0.6494667647 -0.5932839665 H 0.1201610000 0 H5_1 H -0.2139533125 0.3908047906 -0.8622148413 H 0.1201610000 0 C5_1 C -0.1180016063 0.3921262891 -0.8253153171 C3 -0.1201610000 2 C4_1 C 0.0356991548 0.3834545315 -0.8412794248 C3 -0.0094750000 2 C6_1 C -0.1494099606 0.4010200921 -0.7608280516 C3 -0.1201610000 2 C3_1 C 0.1602708211 0.3835319712 -0.7937664849 C3 -0.3694294000 2 H4_1 H 0.0636805163 0.3756993048 -0.8907269636 H 0.1201610000 0 C7_1 C -0.0290025802 0.3990081872 -0.7132557845 C3 -0.1393062000 2 H6_1 H -0.2699605259 0.4087692701 -0.7473475849 H 0.1201610000 0 N1_1 N 0.3158212837 0.3756715927 -0.8148764642 N 0.6580224000 2 C2_1 C 0.1298705382 0.3897016774 -0.7275164684 C3 0.4659746000 2 H7_1 H -0.0608585558 0.4058738909 -0.6642620401 H 0.1201610000 0 O0_1 O 0.4332290096 0.3841083008 -0.7747814680 O1 -0.3770620000 2 O1_1 O 0.3337247205 0.3607987084 -0.8726572550 O1 -0.3770620000 2 N0_1 N 0.2518752871 0.3863428982 -0.6817055572 N -0.5066723000 2 C8_1 C 0.2556238918 0.3857495683 -0.6164731274 C3 0.4517458000 2 H0_1 H 0.3593912276 0.3862276047 -0.7019796991 H 0.3325750000 0 S0_1 S 0.0985006982 0.3750494184 -0.5693413289 S2 -0.0456008000 3 C9_1 C 0.3966515294 0.3919602168 -0.5778867033 C3 -0.4854364000 2 C11_1 C 0.2172397571 0.3812030178 -0.4988683366 C3 0.0995224000 2 C0_1 C 0.5445294256 0.3990552148 -0.6034937189 C2 0.5043514000 1 C10_1 C 0.3720844865 0.3897257226 -0.5114283476 C3 -0.1193350000 2 C1_1 C 0.1460619423 0.3754984830 -0.4360248532 C4 -0.1639421000 3 N2_1 N 0.6662423584 0.4049467996 -0.6260006482 N -0.4826460000 1 H8_1 H 0.4677851064 0.3948867956 -0.4746588343 H 0.1201610000 0 H1_1 H 0.1628310166 0.2995918993 -0.4148144509 H 0.0677642000 0 H2_1 H 0.1999981797 0.4322629538 -0.4030562829 H 0.0677642000 0 H3_1 H 0.0192104963 0.3897297827 -0.4412268295 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_234 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8893463233 _cell_length_b 13.6933067495 _cell_length_c 21.9582821128 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.7190514059 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7431194999 0.2928601292 -0.1419151065 S2 -0.0456008000 3 C8_0 C -0.8922929568 0.1745653007 -0.1521069395 C3 0.4517458000 2 C11_0 C -0.7399222658 0.2853325143 -0.0631215683 C3 0.0995224000 2 N0_0 N -0.9316288464 0.1280165992 -0.2081100610 N -0.5066723000 2 C9_0 C -0.9333641023 0.1308463614 -0.0956707896 C3 -0.4854364000 2 C1_0 C -0.6362706509 0.3722298599 -0.0249298633 C4 -0.1639421000 3 C10_0 C -0.8441704944 0.1948536032 -0.0452946917 C3 -0.1193350000 2 C2_0 C -1.0394723381 0.1679764052 -0.2637980825 C3 0.4659746000 2 H0_0 H -0.8470653757 0.0571138705 -0.2113992682 H 0.3325750000 0 C0_0 C -1.0615873132 0.0350310023 -0.0899541131 C2 0.5043514000 1 H1_0 H -0.6668411743 0.3567891652 0.0232826919 H 0.0677642000 0 H2_0 H -0.7927110754 0.4365687305 -0.0388289548 H 0.0677642000 0 H3_0 H -0.3662363874 0.3922741429 -0.0294212107 H 0.0677642000 0 H8_0 H -0.8610614993 0.1727760881 0.0020335584 H 0.1201610000 0 C3_0 C -0.9955476451 0.1178582355 -0.3197658755 C3 -0.3694294000 2 C7_0 C -1.2018280251 0.2602805107 -0.2686006904 C3 -0.1393062000 2 N2_0 N -1.1738697801 -0.0437437215 -0.0855930615 N -0.4826460000 1 N1_0 N -0.8170825758 0.0268344804 -0.3215991158 N 0.6580224000 2 C4_0 C -1.1142709027 0.1592692820 -0.3763176911 C3 -0.0094750000 2 C6_0 C -1.3142001346 0.2998749843 -0.3245778614 C3 -0.1201610000 2 H7_0 H -1.2436176998 0.3008565647 -0.2273044147 H 0.1201610000 0 O0_0 O -0.7284867087 -0.0171250388 -0.2720164740 O1 -0.3770620000 2 O1_0 O -0.7461603002 -0.0069086820 -0.3719187585 O1 -0.3770620000 2 C5_0 C -1.2716149919 0.2494783227 -0.3791937472 C3 -0.1201610000 2 H4_0 H -1.0775035625 0.1170846342 -0.4171477146 H 0.1201610000 0 H6_0 H -1.4440301782 0.3703777673 -0.3264621918 H 0.1201610000 0 H5_0 H -1.3616988438 0.2821736654 -0.4227608741 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_235 _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 24.8141402390 _cell_length_b 3.9204861396 _cell_length_c 30.8577591137 _cell_angle_alpha 90.0000000000 _cell_angle_beta 51.5603171200 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7104569802 0.2459122869 0.3043292893 S2 -0.0456008000 3 C8_0 C -0.7288038091 0.3859254071 0.2616422148 C3 0.4517458000 2 C11_0 C -0.6287379933 0.1046231821 0.2490951819 C3 0.0995224000 2 N0_0 N -0.7878450994 0.5432152969 0.2771563208 N -0.5066723000 2 C9_0 C -0.6728694067 0.3210233902 0.2061011924 C3 -0.4854364000 2 C1_0 C -0.5820410285 -0.0409414533 0.2592745582 C4 -0.1639421000 3 C10_0 C -0.6169510103 0.1590594414 0.2000488824 C3 -0.1193350000 2 C2_0 C -0.8470427465 0.6336835815 0.3279415720 C3 0.4659746000 2 H0_0 H -0.7890547656 0.6190726123 0.2455639315 H 0.3325750000 0 C0_0 C -0.6706421515 0.4310658570 0.1615175270 C2 0.5043514000 1 H1_0 H -0.5638551081 0.1580848796 0.2725317661 H 0.0677642000 0 H2_0 H -0.5371369378 -0.1582242388 0.2212791104 H 0.0677642000 0 H3_0 H -0.6078282539 -0.2346261541 0.2920703739 H 0.0677642000 0 H8_0 H -0.5696782287 0.0837099554 0.1601655881 H 0.1201610000 0 C3_0 C -0.9013830540 0.8038907927 0.3321406180 C3 -0.3694294000 2 C7_0 C -0.8586639892 0.5669526422 0.3781210285 C3 -0.1393062000 2 N2_0 N -0.6677536761 0.5346425187 0.1244860829 N -0.4826460000 1 N1_0 N -0.8957793838 0.9014247246 0.2847210086 N 0.6580224000 2 C4_0 C -0.9632441949 0.8895176155 0.3839939813 C3 -0.0094750000 2 C6_0 C -0.9197610621 0.6561076163 0.4285828646 C3 -0.1201610000 2 H7_0 H -0.8201159686 0.4402867454 0.3786413358 H 0.1201610000 0 O0_0 O -0.9447470167 1.0535226989 0.2915951681 O1 -0.3770620000 2 O1_0 O -0.8409959341 0.8347499932 0.2366617465 O1 -0.3770620000 2 C5_0 C -0.9730868697 0.8156783121 0.4321790223 C3 -0.1201610000 2 H4_0 H -1.0024558158 1.0173361662 0.3844531606 H 0.1201610000 0 H6_0 H -0.9252191678 0.5993074998 0.4656834602 H 0.1201610000 0 H5_0 H -1.0214025639 0.8827285126 0.4720390157 H 0.1201610000 0 N2_1 N -0.8321125550 0.1631685196 0.4578922467 N -0.4826460000 1 C0_1 C -0.8295835020 0.2096583427 0.4941044556 C2 0.5043514000 1 C9_1 C -0.8271022536 0.2598291936 0.5380392845 C3 -0.4854364000 2 C8_1 C -0.7707839266 0.1617384696 0.5355006443 C3 0.4517458000 2 C10_1 C -0.8817234380 0.4034290080 0.5903779087 C3 -0.1193350000 2 S0_1 S -0.7869947399 0.2506624846 0.5974747611 S2 -0.0456008000 3 N0_1 N -0.7132782362 0.0085276739 0.4897663972 N -0.5066723000 2 C11_1 C -0.8682420332 0.4140225536 0.6271130977 C3 0.0995224000 2 H8_1 H -0.9295045877 0.4956411767 0.6001808356 H 0.1201610000 0 C2_1 C -0.6524443312 -0.0890468665 0.4780045240 C3 0.4659746000 2 H0_1 H -0.7150094454 -0.0573178133 0.4580922030 H 0.3325750000 0 C1_1 C -0.9127103033 0.5388631198 0.6852276833 C4 -0.1639421000 3 C3_1 C -0.6013585633 -0.2635185713 0.4271969025 C3 -0.3694294000 2 C7_1 C -0.6360181374 -0.0257656571 0.5136847962 C3 -0.1393062000 2 H1_1 H -0.9563981617 0.6802352939 0.6935963294 H 0.0677642000 0 H2_1 H -0.9328861177 0.3260351538 0.7147421935 H 0.0677642000 0 H3_1 H -0.8848378898 0.7073544766 0.6935925937 H 0.0677642000 0 N1_1 N -0.6125849081 -0.3642094387 0.3886215623 N 0.6580224000 2 C4_1 C -0.5376593445 -0.3535970452 0.4135319333 C3 -0.0094750000 2 C6_1 C -0.5733649238 -0.1222068781 0.4996583440 C3 -0.1201610000 2 H7_1 H -0.6718415852 0.1063290769 0.5528119381 H 0.1201610000 0 O0_1 O -0.5678832483 -0.5382891655 0.3474181367 O1 -0.3770620000 2 O1_1 O -0.6678903701 -0.2788812714 0.3974746605 O1 -0.3770620000 2 C5_1 C -0.5230352989 -0.2839907686 0.4491117108 C3 -0.1201610000 2 H4_1 H -0.5009430752 -0.4824816845 0.3742551715 H 0.1201610000 0 H6_1 H -0.5640436292 -0.0691880077 0.5291415103 H 0.1201610000 0 H5_1 H -0.4734356242 -0.3564358432 0.4379885385 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_236 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8485928536 _cell_length_b 14.6718170368 _cell_length_c 20.7819161209 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.6373072353 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4001740223 0.1515890152 -0.6559858796 S2 -0.0456008000 3 C8_0 C -0.5403801418 0.0412483841 -0.6686264362 C3 0.4517458000 2 C11_0 C -0.5352770330 0.1491492369 -0.5752781067 C3 0.0995224000 2 N0_0 N -0.4808630033 -0.0074203903 -0.7246680502 N -0.5066723000 2 C9_0 C -0.6870945546 0.0041915247 -0.6117826381 C3 -0.4854364000 2 C1_0 C -0.4935646534 0.2297238305 -0.5326375124 C4 -0.1639421000 3 C10_0 C -0.6803424607 0.0666865933 -0.5591039420 C3 -0.1193350000 2 C2_0 C -0.4431662236 0.0248647572 -0.7865593060 C3 0.4659746000 2 H0_0 H -0.4221343459 -0.0758876920 -0.7211772023 H 0.3325750000 0 C0_0 C -0.8348045590 -0.0837514719 -0.6084855902 C2 0.5043514000 1 H1_0 H -0.6099632440 0.2910008631 -0.5531688051 H 0.0677642000 0 H2_0 H -0.2183575161 0.2444727170 -0.5253710222 H 0.0677642000 0 H3_0 H -0.6211258910 0.2156511177 -0.4855052891 H 0.0677642000 0 H8_0 H -0.7838451509 0.0514635262 -0.5108927131 H 0.1201610000 0 C3_0 C -0.2887257345 -0.0303311526 -0.8367606765 C3 -0.3694294000 2 C7_0 C -0.5568285844 0.1128753094 -0.8037786835 C3 -0.1393062000 2 N2_0 N -0.9654479781 -0.1558493955 -0.6057877928 N -0.4826460000 1 N1_0 N -0.1530588076 -0.1194463972 -0.8247340812 N 0.6580224000 2 C4_0 C -0.2544784504 0.0025554375 -0.9002657883 C3 -0.0094750000 2 C6_0 C -0.5218892097 0.1439519268 -0.8665437746 C3 -0.1201610000 2 H7_0 H -0.6826234092 0.1563564748 -0.7672782540 H 0.1201610000 0 O0_0 O -0.2163998894 -0.1569389365 -0.7707518315 O1 -0.3770620000 2 O1_0 O 0.0284917928 -0.1577792763 -0.8680069884 O1 -0.3770620000 2 C5_0 C -0.3694405681 0.0887000354 -0.9153377352 C3 -0.1201610000 2 H4_0 H -0.1335778827 -0.0420162630 -0.9365122511 H 0.1201610000 0 H6_0 H -0.6199733579 0.2115600910 -0.8777612827 H 0.1201610000 0 H5_0 H -0.3429189359 0.1134356814 -0.9646799046 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 8.6848379279 _cell_length_b 21.9952089023 _cell_length_c 8.3567382586 _cell_angle_alpha 90.0000000000 _cell_angle_beta 130.6839530223 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1797074807 0.0851629357 0.8421535585 S2 -0.0456008000 3 C8_0 C 0.2237217663 0.0434362032 1.0433731020 C3 0.4517458000 2 C11_0 C 0.1615501240 0.1532335436 0.9345211053 C3 0.0995224000 2 N0_0 N 0.2527489392 -0.0179782142 1.0752199061 N -0.5066723000 2 C9_0 C 0.2219373252 0.0818114974 1.1765872379 C3 -0.4854364000 2 C1_0 C 0.1270536553 0.2114329532 0.8236997053 C4 -0.1639421000 3 C10_0 C 0.1875797108 0.1439812164 1.1126414026 C3 -0.1193350000 2 C2_0 C 0.2746717696 -0.0627238946 0.9776178919 C3 0.4659746000 2 H0_0 H 0.2692799631 -0.0353325912 1.2010684682 H 0.3325750000 0 C0_0 C 0.2468223160 0.0596859153 1.3502313668 C2 0.5043514000 1 H1_0 H 0.1018186915 0.2483303558 0.8927819414 H 0.0677642000 0 H2_0 H -0.0064489533 0.2090181700 0.6545204785 H 0.0677642000 0 H3_0 H 0.2595142332 0.2234621136 0.8395093917 H 0.0677642000 0 H8_0 H 0.1839266594 0.1801705555 1.1986792711 H 0.1201610000 0 C3_0 C 0.3104514416 -0.1244334205 1.0508032102 C3 -0.3694294000 2 C7_0 C 0.2644609011 -0.0515439661 0.8045868342 C3 -0.1393062000 2 N2_0 N 0.2646218347 0.0400672122 1.4918660276 N -0.4826460000 1 N1_0 N 0.3293550202 -0.1418303443 1.2281612751 N 0.6580224000 2 C4_0 C 0.3297738918 -0.1710418317 0.9495402967 C3 -0.0094750000 2 C6_0 C 0.2855372019 -0.0979628320 0.7085787551 C3 -0.1201610000 2 H7_0 H 0.2413208218 -0.0058482157 0.7428307289 H 0.1201610000 0 O0_0 O 0.3723236097 -0.1955604262 1.2918970435 O1 -0.3770620000 2 O1_0 O 0.3012235997 -0.1024238911 1.3173969350 O1 -0.3770620000 2 C5_0 C 0.3167907385 -0.1582917692 0.7792471740 C3 -0.1201610000 2 H4_0 H 0.3557222979 -0.2171881857 1.0090247232 H 0.1201610000 0 H6_0 H 0.2793665562 -0.0871109805 0.5773947639 H 0.1201610000 0 H5_0 H 0.3346086566 -0.1947039719 0.7042907804 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_238 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.0703991018 _cell_length_b 3.8714399071 _cell_length_c 15.0107767368 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.4658021782 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3380829951 0.4277414244 0.6986580680 S2 -0.0456008000 3 C8_0 C 0.3479220127 0.5491270294 0.8110563500 C3 0.4517458000 2 C11_0 C 0.2973598872 0.5672602546 0.6888619692 C3 0.0995224000 2 N0_0 N 0.3776637848 0.5098779561 0.8685756437 N -0.5066723000 2 C9_0 C 0.3203146283 0.6988362908 0.8391860121 C3 -0.4854364000 2 C1_0 C 0.2736623527 0.5344272267 0.6014796810 C4 -0.1639421000 3 C10_0 C 0.2918359404 0.7046086540 0.7687711877 C3 -0.1193350000 2 C2_0 C 0.4072796792 0.3721202148 0.8564645075 C3 0.4659746000 2 H0_0 H 0.3788548108 0.5946470637 0.9346986955 H 0.3325750000 0 C0_0 C 0.3217044648 0.8362713746 0.9265569345 C2 0.5043514000 1 H1_0 H 0.2686586748 0.2632491920 0.5822609682 H 0.0677642000 0 H2_0 H 0.2835603025 0.6585381996 0.5462534652 H 0.0677642000 0 H3_0 H 0.2501331866 0.6590289399 0.6073964481 H 0.0677642000 0 H8_0 H 0.2681611468 0.8126512120 0.7773053096 H 0.1201610000 0 C3_0 C 0.4345126620 0.3557955749 0.9312669355 C3 -0.3694294000 2 C7_0 C 0.4129450810 0.2410799621 0.7727590221 C3 -0.1393062000 2 N2_0 N 0.3235501570 0.9552595667 0.9991044419 N -0.4826460000 1 N1_0 N 0.4326077546 0.4828001007 1.0200157949 N 0.6580224000 2 C4_0 C 0.4651030189 0.2171557636 0.9199784702 C3 -0.0094750000 2 C6_0 C 0.4431863708 0.1007793004 0.7636556386 C3 -0.1201610000 2 H7_0 H 0.3935908408 0.2522693270 0.7128950664 H 0.1201610000 0 O0_0 O 0.4569714281 0.4482773333 1.0824495134 O1 -0.3770620000 2 O1_0 O 0.4063460415 0.6305897536 1.0333298836 O1 -0.3770620000 2 C5_0 C 0.4696480900 0.0881377731 0.8374095492 C3 -0.1201610000 2 H4_0 H 0.4850429534 0.2192340913 0.9784121384 H 0.1201610000 0 H6_0 H 0.4461731990 0.0026085894 0.6976141225 H 0.1201610000 0 H5_0 H 0.4934997135 -0.0203564059 0.8304824934 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_239 _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 15.2254501296 _cell_length_b 3.8531054728 _cell_length_c 39.9443782854 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2451487258 0.6918445740 0.3350244787 S2 -0.0456008000 3 C8_0 C -0.1384867467 0.8081971004 0.3445620300 C3 0.4517458000 2 C11_0 C -0.2353775640 0.8312101288 0.2937777156 C3 0.0995224000 2 N0_0 N -0.0948079295 0.7592096453 0.3741862949 N -0.5066723000 2 C9_0 C -0.0975560465 0.9576287551 0.3165386217 C3 -0.4854364000 2 C1_0 C -0.3105052446 0.8006244932 0.2700673367 C4 -0.1639421000 3 C10_0 C -0.1536429709 0.9656666124 0.2879479689 C3 -0.1193350000 2 C2_0 C -0.1200712316 0.6138370152 0.4039590292 C3 0.4659746000 2 H0_0 H -0.0288145677 0.8269798840 0.3745770905 H 0.3325750000 0 C0_0 C -0.0112158762 1.0873596703 0.3175353021 C2 0.5043514000 1 H1_0 H -0.3293625441 0.5289645969 0.2658574120 H 0.0677642000 0 H2_0 H -0.2924099457 0.9152594342 0.2458714638 H 0.0677642000 0 H3_0 H -0.3686684955 0.9352207722 0.2798600482 H 0.0677642000 0 H8_0 H -0.1332110620 1.0684993922 0.2638399812 H 0.1201610000 0 C3_0 C -0.0564287546 0.5600734473 0.4299679205 C3 -0.3694294000 2 C7_0 C -0.2072276207 0.5108705768 0.4109113305 C3 -0.1393062000 2 N2_0 N 0.0602955556 1.1987202613 0.3191458297 N -0.4826460000 1 N1_0 N 0.0335913453 0.6650880929 0.4268535193 N 0.6580224000 2 C4_0 C -0.0807066071 0.4037064821 0.4603963992 C3 -0.0094750000 2 C6_0 C -0.2295350390 0.3567034734 0.4410431149 C3 -0.1201610000 2 H7_0 H -0.2592895595 0.5583968219 0.3928415172 H 0.1201610000 0 O0_0 O 0.0586040168 0.8242061706 0.4007558582 O1 -0.3770620000 2 O1_0 O 0.0857275326 0.6014370490 0.4501826020 O1 -0.3770620000 2 C5_0 C -0.1661517446 0.2991628209 0.4659987904 C3 -0.1201610000 2 H4_0 H -0.0300705771 0.3704324081 0.4793055938 H 0.1201610000 0 H6_0 H -0.2976231640 0.2808675484 0.4451416781 H 0.1201610000 0 H5_0 H -0.1835192621 0.1746674046 0.4895483251 H 0.1201610000 0 H8_1 H -0.1810772751 0.4451184396 0.2268654222 H 0.1201610000 0 C10_1 C -0.1578066629 0.5464929880 0.2030766952 C3 -0.1193350000 2 C9_1 C -0.2111159286 0.5560756994 0.1736362369 C3 -0.4854364000 2 C11_1 C -0.0746176021 0.6709230437 0.1982367955 C3 0.0995224000 2 C0_1 C -0.2980687520 0.4319894563 0.1722566355 C2 0.5043514000 1 C8_1 C -0.1663876889 0.6958579244 0.1461203044 C3 0.4517458000 2 S0_1 S -0.0600921203 0.8065624248 0.1571711104 S2 -0.0456008000 3 C1_1 C -0.0004459629 0.6856782969 0.2225489547 C4 -0.1639421000 3 N2_1 N -0.3697247829 0.3213610307 0.1714924876 N -0.4826460000 1 N0_1 N -0.2051275158 0.7646342027 0.1157309633 N -0.5066723000 2 H1_1 H 0.0214257975 0.9530679959 0.2271559105 H 0.0677642000 0 H2_1 H 0.0565470091 0.5416041271 0.2129742493 H 0.0677642000 0 H3_1 H -0.0208672359 0.5723082783 0.2465251900 H 0.0677642000 0 C2_1 C -0.1657576619 0.8438937932 0.0856968991 C3 0.4659746000 2 H0_1 H -0.2724675024 0.7971498572 0.1150680467 H 0.3325750000 0 C3_1 C -0.2146542980 0.9994314347 0.0589824140 C3 -0.3694294000 2 C7_1 C -0.0760576446 0.7758956508 0.0796125452 C3 -0.1393062000 2 N1_1 N -0.3064596637 1.0790883900 0.0618620975 N 0.6580224000 2 C4_1 C -0.1734507014 1.0868445600 0.0286351434 C3 -0.0094750000 2 C6_1 C -0.0368839993 0.8624437845 0.0495028435 C3 -0.1201610000 2 H7_1 H -0.0369118936 0.6422194333 0.0984024226 H 0.1201610000 0 O0_1 O -0.3486796086 0.9716127968 0.0870947723 O1 -0.3770620000 2 O1_1 O -0.3427678437 1.2516093269 0.0393050926 O1 -0.3770620000 2 C5_1 C -0.0852367662 1.0216342056 0.0238403664 C3 -0.1201610000 2 H4_1 H -0.2129812454 1.2071545825 0.0091792405 H 0.1201610000 0 H6_1 H 0.0324752716 0.8040030803 0.0461291926 H 0.1201610000 0 H5_1 H -0.0547526889 1.0940719969 0.0002254650 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_240 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.0751637235 _cell_length_b 4.0650005415 _cell_length_c 36.7910530956 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.8799611913 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.8439203886 0.0108545813 0.9836694401 S2 -0.0456008000 3 C8_0 C -1.7614741416 -0.1674641226 0.9876258187 C3 0.4517458000 2 C11_0 C -1.9072484038 0.0416301623 1.0370371716 C3 0.0995224000 2 N0_0 N -1.6886833239 -0.2632705074 0.9519151704 N -0.5066723000 2 C9_0 C -1.7829993544 -0.1986310461 1.0294726460 C3 -0.4854364000 2 C1_0 C -1.9953313680 0.1731019194 1.0556461134 C4 -0.1639421000 3 C10_0 C -1.8659343822 -0.0765535266 1.0572248117 C3 -0.1193350000 2 C2_0 C -1.6066747292 -0.1827314553 0.9409134087 C3 0.4659746000 2 H0_0 H -1.6944047081 -0.3909121394 0.9292767551 H 0.3325750000 0 C0_0 C -1.7306167070 -0.3483451914 1.0432548792 C2 0.5043514000 1 H1_0 H -2.0020151648 0.3590194610 1.0358020137 H 0.0677642000 0 H2_0 H -2.0131412180 0.2877388308 1.0857717433 H 0.0677642000 0 H3_0 H -2.0414639460 -0.0237218338 1.0612525351 H 0.0677642000 0 H8_0 H -1.8946549718 -0.0817785024 1.0909989309 H 0.1201610000 0 C3_0 C -1.5364893539 -0.2942911941 0.9027817900 C3 -0.3694294000 2 C7_0 C -1.5875120816 0.0206406765 0.9663647460 C3 -0.1393062000 2 N2_0 N -1.6876567504 -0.4729021299 1.0549757756 N -0.4826460000 1 N1_0 N -1.5469138978 -0.5026787385 0.8743317840 N 0.6580224000 2 C4_0 C -1.4529075130 -0.2066356600 0.8919897843 C3 -0.0094750000 2 C6_0 C -1.5050195648 0.1038946742 0.9551204283 C3 -0.1201610000 2 H7_0 H -1.6388624821 0.1181328047 0.9950747127 H 0.1201610000 0 O0_0 O -1.6205688357 -0.5985257224 0.8833543070 O1 -0.3770620000 2 O1_0 O -1.4835515281 -0.5899188424 0.8412837255 O1 -0.3770620000 2 C5_0 C -1.4366248124 -0.0110038151 0.9178745610 C3 -0.1201610000 2 H4_0 H -1.4024255864 -0.3006976886 0.8627234006 H 0.1201610000 0 H6_0 H -1.4929251955 0.2652111721 0.9753085724 H 0.1201610000 0 H5_0 H -1.3723265398 0.0555024300 0.9100678044 H 0.1201610000 0 O1_1 O -1.7972362998 -0.4014365053 0.9006983599 O1 -0.3770620000 2 N1_1 N -1.7997224799 -0.4431841559 0.8678258692 N 0.6580224000 2 O0_1 O -1.8571580677 -0.6173870604 0.8670054912 O1 -0.3770620000 2 C3_1 C -1.7358247420 -0.2971310460 0.8298783906 C3 -0.3694294000 2 C2_1 C -1.7341595212 -0.3389516659 0.7907620784 C3 0.4659746000 2 C4_1 C -1.6726279227 -0.1158066021 0.8325446509 C3 -0.0094750000 2 N0_1 N -1.7981236028 -0.5077354769 0.7890899171 N -0.5066723000 2 C7_1 C -1.6648467066 -0.1988964689 0.7555235516 C3 -0.1393062000 2 C5_1 C -1.6059482100 0.0197196699 0.7974541410 C3 -0.1201610000 2 H4_1 H -1.6775494021 -0.0829525784 0.8629094925 H 0.1201610000 0 C8_1 C -1.8145983829 -0.5729025855 0.7572633260 C3 0.4517458000 2 H0_1 H -1.8418450315 -0.5942849948 0.8183931827 H 0.3325750000 0 C6_1 C -1.6024103025 -0.0249585987 0.7588244619 C3 -0.1201610000 2 H7_1 H -1.6588061095 -0.2270738020 0.7248208519 H 0.1201610000 0 H5_1 H -1.5579175791 0.1602790028 0.8004433192 H 0.1201610000 0 S0_1 S -1.7538606629 -0.4672084530 0.7054475122 S2 -0.0456008000 3 C9_1 C -1.8877088112 -0.7408899956 0.7632893142 C3 -0.4854364000 2 H6_1 H -1.5504997474 0.0786577110 0.7305958316 H 0.1201610000 0 C11_1 C -1.8252307470 -0.6384064439 0.6917813693 C3 0.0995224000 2 C0_1 C -1.9470504865 -0.8670805236 0.8024471015 C2 0.5043514000 1 C10_1 C -1.8926787983 -0.7733628937 0.7258330294 C3 -0.1193350000 2 C1_1 C -1.8074860036 -0.6288520748 0.6477697323 C4 -0.1639421000 3 N2_1 N -1.9941145764 -0.9742425817 0.8352952863 N -0.4826460000 1 H8_1 H -1.9446225857 -0.8967146347 0.7243987026 H 0.1201610000 0 H1_1 H -1.7517104337 -0.7758008706 0.6268939067 H 0.0677642000 0 H2_1 H -1.8623230232 -0.7255542681 0.6460307242 H 0.0677642000 0 H3_1 H -1.7961816488 -0.3768724118 0.6353581327 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_241 _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 17.8391454653 _cell_length_b 4.0697879140 _cell_length_c 37.0484436058 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.4256867623 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1465251955 0.3697575405 0.9526728737 S2 -0.0456008000 3 C8_0 C -1.1891974206 0.4638788000 1.0042957144 C3 0.4517458000 2 C11_0 C -1.0490087401 0.5539925003 0.9400015470 C3 0.0995224000 2 N0_0 N -1.2679597541 0.3797788840 1.0353140924 N -0.5066723000 2 C9_0 C -1.1291918955 0.6402221939 1.0109769541 C3 -0.4854364000 2 C1_0 C -0.9785212829 0.5519324662 0.8967438143 C4 -0.1639421000 3 C10_0 C -1.0501155154 0.6863066301 0.9741451539 C3 -0.1193350000 2 C2_0 C -1.3337410302 0.2022382683 1.0357397208 C3 0.4659746000 2 H0_0 H -1.2819011040 0.4453993204 1.0650117344 H 0.3325750000 0 C0_0 C -1.1474537255 0.7641023055 1.0498849169 C2 0.5043514000 1 H1_0 H -0.9539654865 0.3025465969 0.8863391085 H 0.0677642000 0 H2_0 H -0.9252058718 0.6997197424 0.8947420059 H 0.0677642000 0 H3_0 H -0.9984371612 0.6506752087 0.8750419159 H 0.0677642000 0 H8_0 H -0.9958052768 0.8161368969 0.9730268904 H 0.1201610000 0 C3_0 C -1.4082813473 0.1319886906 1.0740156601 C3 -0.3694294000 2 C7_0 C -1.3329621536 0.0813091052 0.9998648731 C3 -0.1393062000 2 N2_0 N -1.1636767701 0.8729267271 1.0821105819 N -0.4826460000 1 N1_0 N -1.4192496581 0.2512213195 1.1127528916 N 0.6580224000 2 C4_0 C -1.4755905761 -0.0539440985 1.0752093947 C3 -0.0094750000 2 C6_0 C -1.4001675224 -0.1020370954 1.0017387313 C3 -0.1201610000 2 H7_0 H -1.2796946307 0.1358485197 0.9698101338 H 0.1201610000 0 O0_0 O -1.4863196232 0.1900175197 1.1448520379 O1 -0.3770620000 2 O1_0 O -1.3600836945 0.4194596002 1.1133665850 O1 -0.3770620000 2 C5_0 C -1.4719903647 -0.1728260516 1.0395030990 C3 -0.1201610000 2 H4_0 H -1.5303686849 -0.1048519440 1.1048754525 H 0.1201610000 0 H6_0 H -1.3958058271 -0.1922223579 0.9731200920 H 0.1201610000 0 H5_0 H -1.5248174650 -0.3186403079 1.0412851730 H 0.1201610000 0 H4_1 H -1.1910222314 0.7699134085 0.8977806859 H 0.1201610000 0 C4_1 C -1.1795702927 0.8654446759 0.8681577436 C3 -0.0094750000 2 C3_1 C -1.2405144711 0.7929207523 0.8553858219 C3 -0.3694294000 2 C5_1 C -1.1082718177 1.0491824208 0.8435827035 C3 -0.1201610000 2 N1_1 N -1.3114691923 0.5955185604 0.8823342332 N 0.6580224000 2 C2_1 C -1.2299135972 0.9085071385 0.8166987907 C3 0.4659746000 2 C6_1 C -1.0971733699 1.1657333871 0.8055955015 C3 -0.1201610000 2 H5_1 H -1.0606602702 1.1054327093 0.8530933096 H 0.1201610000 0 O0_1 O -1.3693285714 0.5320749312 0.8727903416 O1 -0.3770620000 2 O1_1 O -1.3154280552 0.4862115606 0.9147506554 O1 -0.3770620000 2 N0_1 N -1.2894247884 0.8435326647 0.8041616783 N -0.5066723000 2 C7_1 C -1.1561703611 1.0971732302 0.7925162919 C3 -0.1393062000 2 H6_1 H -1.0418593444 1.3180919614 0.7867750296 H 0.1201610000 0 C8_1 C -1.2863765606 0.9279714412 0.7672589214 C3 0.4517458000 2 H0_1 H -1.3437066707 0.7332554490 0.8266156124 H 0.3325750000 0 H7_1 H -1.1465457424 1.1957933837 0.7633467621 H 0.1201610000 0 S0_1 S -1.3752413966 1.1020685272 0.7677950092 S2 -0.0456008000 3 C9_1 C -1.2221229790 0.8818835561 0.7267672363 C3 -0.4854364000 2 C11_1 C -1.3284829516 1.1111425190 0.7146765454 C3 0.0995224000 2 C0_1 C -1.1438329200 0.7230135699 0.7157572278 C2 0.5043514000 1 C10_1 C -1.2469237893 0.9901957584 0.6972326282 C3 -0.1193350000 2 C1_1 C -1.3762720508 1.2302753283 0.6934591326 C4 -0.1639421000 3 N2_1 N -1.0792976490 0.5863687171 0.7062211667 N -0.4826460000 1 H8_1 H -1.2062488593 0.9728503782 0.6641100572 H 0.1201610000 0 H1_1 H -1.3323349110 1.2583526335 0.6605823718 H 0.0677642000 0 H2_1 H -1.4067336155 1.4695956460 0.7051198618 H 0.0677642000 0 H3_1 H -1.4264723840 1.0569768192 0.6966621966 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_242 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 41.0572214768 _cell_length_b 3.8740975324 _cell_length_c 15.1479907836 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.3098034957 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4006601707 0.8016778598 -0.2660813017 S2 -0.0456008000 3 C8_0 C -0.3908782320 0.6878351359 -0.3752648408 C3 0.4517458000 2 C11_0 C -0.4408586662 0.6631864460 -0.2684006048 C3 0.0995224000 2 N0_0 N -0.3616667027 0.7361957815 -0.4242561606 N -0.5066723000 2 C9_0 C -0.4180886151 0.5411518438 -0.4115050080 C3 -0.4854364000 2 C1_0 C -0.4641831571 0.6910358041 -0.1879272108 C4 -0.1639421000 3 C10_0 C -0.4462644517 0.5318953115 -0.3497908596 C3 -0.1193350000 2 C2_0 C -0.3326905022 0.8776604490 -0.4033370533 C3 0.4659746000 2 H0_0 H -0.3608234580 0.6698166124 -0.4907791862 H 0.3325750000 0 C0_0 C -0.4168023598 0.4141582882 -0.4987487716 C2 0.5043514000 1 H1_0 H -0.4684181769 0.9611426917 -0.1680318063 H 0.0677642000 0 H2_0 H -0.4547051025 0.5571562028 -0.1314081557 H 0.0677642000 0 H3_0 H -0.4876274246 0.5744500606 -0.2015780959 H 0.0677642000 0 H8_0 H -0.4695883063 0.4262604824 -0.3659034984 H 0.1201610000 0 C3_0 C -0.3067198712 0.9308842899 -0.4713461237 C3 -0.3694294000 2 C7_0 C -0.3265829318 0.9772214910 -0.3165113226 C3 -0.1393062000 2 N2_0 N -0.4150653689 0.3052364530 -0.5711665799 N -0.4826460000 1 N1_0 N -0.3090180510 0.8288474483 -0.5616281133 N 0.6580224000 2 C4_0 C -0.2771214110 1.0831331314 -0.4513809091 C3 -0.0094750000 2 C6_0 C -0.2972018415 1.1257332907 -0.2983682758 C3 -0.1201610000 2 H7_0 H -0.3446948627 0.9306345617 -0.2613523308 H 0.1201610000 0 O0_0 O -0.3343494629 0.6723152069 -0.5829398122 O1 -0.3770620000 2 O1_0 O -0.2857954892 0.8925602192 -0.6176282412 O1 -0.3770620000 2 C5_0 C -0.2722587163 1.1818290294 -0.3659442247 C3 -0.1201610000 2 H4_0 H -0.2581305140 1.1193392639 -0.5048716741 H 0.1201610000 0 H6_0 H -0.2936580227 1.1971263860 -0.2302627816 H 0.1201610000 0 H5_0 H -0.2491089776 1.2977707280 -0.3519850659 H 0.1201610000 0 H5_1 H -0.2382945573 0.6989169576 -0.2375276381 H 0.1201610000 0 C5_1 C -0.2150959590 0.8146416455 -0.2239357252 C3 -0.1201610000 2 C4_1 C -0.2101268428 0.9153073517 -0.1387117214 C3 -0.0094750000 2 C6_1 C -0.1902030021 0.8686939108 -0.2917635121 C3 -0.1201610000 2 C3_1 C -0.1804626886 1.0672135614 -0.1191805303 C3 -0.3694294000 2 H4_1 H -0.2290829667 0.8809892631 -0.0850441964 H 0.1201610000 0 C7_1 C -0.1607489059 1.0165914565 -0.2740379527 C3 -0.1393062000 2 H6_1 H -0.1938400749 0.7961511914 -0.3597375246 H 0.1201610000 0 N1_1 N -0.1780962102 1.1724335700 -0.0291519975 N 0.6580224000 2 C2_1 C -0.1545186482 1.1176769781 -0.1874130435 C3 0.4659746000 2 H7_1 H -0.1426749152 1.0616243559 -0.3293771610 H 0.1201610000 0 O0_1 O -0.2013789780 1.1127318405 0.0269883775 O1 -0.3770620000 2 O1_1 O -0.1526533597 1.3278447899 -0.0082356241 O1 -0.3770620000 2 N0_1 N -0.1254524812 1.2583499126 -0.1669330802 N -0.5066723000 2 C8_1 C -0.0963163705 1.3057293819 -0.2163507938 C3 0.4517458000 2 H0_1 H -0.1261917517 1.3263335919 -0.1005349978 H 0.3325750000 0 S0_1 S -0.0866495062 1.1872928796 -0.3252864793 S2 -0.0456008000 3 C9_1 C -0.0690941384 1.4554382243 -0.1808378463 C3 -0.4854364000 2 C11_1 C -0.0465124855 1.3284190241 -0.3238624723 C3 0.0995224000 2 C0_1 C -0.0703829087 1.5870978522 -0.0940444997 C2 0.5043514000 1 C10_1 C -0.0410344268 1.4638912996 -0.2429765871 C3 -0.1193350000 2 C1_1 C -0.0232339744 1.2990070214 -0.4043034196 C4 -0.1639421000 3 N2_1 N -0.0721573005 1.7000747933 -0.0220303950 N -0.4826460000 1 H8_1 H -0.0176954502 1.5724443213 -0.2280023798 H 0.1201610000 0 H1_1 H -0.0000429280 1.4243772557 -0.3920887813 H 0.0677642000 0 H2_1 H -0.0331862227 1.4239747725 -0.4613567936 H 0.0677642000 0 H3_1 H -0.0181736642 1.0287424047 -0.4225533290 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_243 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6907267515 _cell_length_b 8.2069320894 _cell_length_c 21.3996985888 _cell_angle_alpha 98.4538970990 _cell_angle_beta 91.6617347138 _cell_angle_gamma 62.2101903777 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0181775571 0.9192827403 0.7569159261 S2 -0.0456008000 3 C8_0 C -0.1575555896 1.1497834916 0.7756020611 C3 0.4517458000 2 C11_0 C -0.0554435402 0.9028239624 0.6796802268 C3 0.0995224000 2 N0_0 N -0.1921404601 1.2620952855 0.8328066537 N -0.5066723000 2 C9_0 C -0.2698677871 1.2109113121 0.7230069283 C3 -0.4854364000 2 C1_0 C 0.0454729213 0.7253205862 0.6348499235 C4 -0.1639421000 3 C10_0 C -0.2099489325 1.0681895893 0.6693495363 C3 -0.1193350000 2 C2_0 C -0.1020085358 1.2315177696 0.8892323227 C3 0.4659746000 2 H0_0 H -0.3138838344 1.3929138217 0.8369086314 H 0.3325750000 0 C0_0 C -0.4282300323 1.3910717504 0.7241498053 C2 0.5043514000 1 H1_0 H 0.0265581617 0.6131899708 0.6508974497 H 0.0677642000 0 H2_0 H 0.2042593827 0.6780610425 0.6300409117 H 0.0677642000 0 H3_0 H -0.0171841392 0.7453343532 0.5881543279 H 0.0677642000 0 H8_0 H -0.2822408804 1.0898121650 0.6247094680 H 0.1201610000 0 C3_0 C -0.1821248776 1.3712771662 0.9441459198 C3 -0.3694294000 2 C7_0 C 0.0713008090 1.0673531652 0.8968476684 C3 -0.1393062000 2 N2_0 N -0.5625918929 1.5397376221 0.7254779259 N -0.4826460000 1 N1_0 N -0.3598272478 1.5426023748 0.9438473188 N 0.6580224000 2 C4_0 C -0.0876327393 1.3443401414 1.0016836330 C3 -0.0094750000 2 C6_0 C 0.1626187336 1.0442449524 0.9539782447 C3 -0.1201610000 2 H7_0 H 0.1393287481 0.9564996295 0.8570147507 H 0.1201610000 0 O0_0 O -0.4459456276 1.5797983626 0.8924507160 O1 -0.3770620000 2 O1_0 O -0.4272555006 1.6531470059 0.9941955980 O1 -0.3770620000 2 C5_0 C 0.0838968342 1.1837497172 1.0068037099 C3 -0.1201610000 2 H4_0 H -0.1524476137 1.4527373159 1.0421757270 H 0.1201610000 0 H6_0 H 0.2969840972 0.9154259005 0.9572253558 H 0.1201610000 0 H5_0 H 0.1543546371 1.1670789590 1.0518965491 H 0.1201610000 0 O0_1 O 0.0111112805 0.4611455028 0.7448497210 O1 -0.3770620000 2 N1_1 N 0.1065066512 0.4279559070 0.7948798915 N 0.6580224000 2 O1_1 O 0.0521721715 0.5453675059 0.8438375764 O1 -0.3770620000 2 C3_1 C 0.2767253783 0.2507419402 0.7954570569 C3 -0.3694294000 2 C2_1 C 0.3435873336 0.1055416903 0.7418816149 C3 0.4659746000 2 C4_1 C 0.3747667970 0.2218722549 0.8523834624 C3 -0.0094750000 2 N0_1 N 0.2536470553 0.1386982495 0.6854567476 N -0.5066723000 2 C7_1 C 0.5012749185 -0.0680479440 0.7507876284 C3 -0.1393062000 2 C5_1 C 0.5323166453 0.0519216786 0.8586531919 C3 -0.1201610000 2 H4_1 H 0.3228737614 0.3357205178 0.8915681516 H 0.1201610000 0 C8_1 C 0.2979237980 0.0337781864 0.6266263486 C3 0.4517458000 2 H0_1 H 0.1317276785 0.2695039660 0.6901709975 H 0.3325750000 0 C6_1 C 0.5932273850 -0.0946455500 0.8077493092 C3 -0.1201610000 2 H7_1 H 0.5491663484 -0.1862802183 0.7131093125 H 0.1201610000 0 H5_1 H 0.6048577377 0.0330136036 0.9033851416 H 0.1201610000 0 S0_1 S 0.5062620325 -0.1743331099 0.6024236673 S2 -0.0456008000 3 C9_1 C 0.1760444418 0.0892152620 0.5754439584 C3 -0.4854364000 2 H6_1 H 0.7142508240 -0.2312118409 0.8124327540 H 0.1201610000 0 C11_1 C 0.4349702583 -0.1869975151 0.5245769292 C3 0.0995224000 2 C0_1 C -0.0036609178 0.2545014610 0.5807158206 C2 0.5043514000 1 C10_1 C 0.2563360273 -0.0382038916 0.5182042454 C3 -0.1193350000 2 C1_1 C 0.5662205088 -0.3416130859 0.4748872148 C4 -0.1639421000 3 N2_1 N -0.1525972743 0.3930880550 0.5854788774 N -0.4826460000 1 H8_1 H 0.1813655724 -0.0175348679 0.4739775488 H 0.1201610000 0 H1_1 H 0.4777096002 -0.3708007782 0.4380864419 H 0.0677642000 0 H2_1 H 0.6668609328 -0.3042065037 0.4524462635 H 0.0677642000 0 H3_1 H 0.6570440292 -0.4697099753 0.4946739437 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 40.3594416972 _cell_length_b 3.8517496177 _cell_length_c 15.2219993195 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.2552033841 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9114794049 0.0548331927 -0.3713841993 S2 -0.0456008000 3 C8_0 C -0.9004653287 -0.0556675259 -0.4735420464 C3 0.4517458000 2 C11_0 C -0.9525203542 -0.0819651287 -0.4013824350 C3 0.0995224000 2 N0_0 N -0.8701086274 0.0137588965 -0.5008613200 N -0.5066723000 2 C9_0 C -0.9279781426 -0.1961526535 -0.5286493239 C3 -0.4854364000 2 C1_0 C -0.9767963420 -0.0674908075 -0.3363601146 C4 -0.1639421000 3 C10_0 C -0.9573876810 -0.2067273402 -0.4864034401 C3 -0.1193350000 2 C2_0 C -0.8400545510 0.0932383206 -0.4501556467 C3 0.4659746000 2 H0_0 H -0.8694873274 0.0461748690 -0.5679855997 H 0.3325750000 0 C0_0 C -0.9265839753 -0.3195618175 -0.6151478769 C2 0.5043514000 1 H1_0 H -0.9814937280 0.2000701936 -0.3164598153 H 0.0677642000 0 H2_0 H -0.9671270874 -0.2105279535 -0.2756145035 H 0.0677642000 0 H3_0 H -1.0007438869 -0.1820903400 -0.3657258002 H 0.0677642000 0 H8_0 H -0.9811742018 -0.3090484634 -0.5185320447 H 0.1201610000 0 C3_0 C -0.8133650550 0.2488136782 -0.4890103347 C3 -0.3694294000 2 C7_0 C -0.8339231813 0.0254088994 -0.3581125885 C3 -0.1393062000 2 N2_0 N -0.9257587669 -0.4292998832 -0.6865918386 N -0.4826460000 1 N1_0 N -0.8162843975 0.3281569582 -0.5819516795 N 0.6580224000 2 C4_0 C -0.7830001953 0.3364652856 -0.4363439581 C3 -0.0094750000 2 C6_0 C -0.8037934757 0.1121041062 -0.3075760912 C3 -0.1201610000 2 H7_0 H -0.8526914115 -0.1082699058 -0.3260191258 H 0.1201610000 0 O0_0 O -0.8415322206 0.2204375650 -0.6336915145 O1 -0.3770620000 2 O1_0 O -0.7937395678 0.5005923998 -0.6097949491 O1 -0.3770620000 2 C5_0 C -0.7781587742 0.2713778069 -0.3462805731 C3 -0.1201610000 2 H4_0 H -0.7635682495 0.4568552165 -0.4685626499 H 0.1201610000 0 H6_0 H -0.8003847474 0.0537339833 -0.2369104597 H 0.1201610000 0 H5_0 H -0.7545294492 0.3439801219 -0.3068856890 H 0.1201610000 0 H4_1 H -0.7337100769 -0.1203207260 -0.2140572824 H 0.1201610000 0 C4_1 C -0.7147950408 -0.1533964733 -0.1562113405 C3 -0.0094750000 2 C3_1 C -0.6843531912 -0.3096185329 -0.1688936337 C3 -0.3694294000 2 C5_1 C -0.7204043647 -0.0487623206 -0.0728893750 C3 -0.1201610000 2 N1_1 N -0.6812264318 -0.4146830382 -0.2577400189 N 0.6580224000 2 C2_1 C -0.6583398915 -0.3631325588 -0.0953308154 C3 0.4659746000 2 C6_1 C -0.6954458427 -0.1061292849 0.0000134527 C3 -0.1201610000 2 H5_1 H -0.7439652414 0.0756123966 -0.0644986992 H 0.1201610000 0 O0_1 O -0.6551230736 -0.5738581488 -0.2728009337 O1 -0.3770620000 2 O1_1 O -0.7045499825 -0.3510420444 -0.3187817277 O1 -0.3770620000 2 N0_1 N -0.6285525431 -0.5082704796 -0.1092637588 N -0.5066723000 2 C7_1 C -0.6653002320 -0.2601552382 -0.0108114069 C3 -0.1393062000 2 H6_1 H -0.6995543700 -0.0302776063 0.0665491910 H 0.1201610000 0 C8_1 C -0.5989044786 -0.5564660487 -0.0543419227 C3 0.4517458000 2 H0_1 H -0.6289440432 -0.5761478612 -0.1754179096 H 0.3325750000 0 H7_1 H -0.6472283177 -0.3076126809 0.0481463427 H 0.1201610000 0 S0_1 S -0.5893545056 -0.4394645890 0.0559459483 S2 -0.0456008000 3 C9_1 C -0.5708619301 -0.7053840317 -0.0846424131 C3 -0.4854364000 2 C11_1 C -0.5480719843 -0.5778416247 0.0618239419 C3 0.0995224000 2 C0_1 C -0.5718311272 -0.8361228239 -0.1712838784 C2 0.5043514000 1 C10_1 C -0.5422487779 -0.7122854194 -0.0177219369 C3 -0.1193350000 2 C1_1 C -0.5243285513 -0.5468715559 0.1459466805 C4 -0.1639421000 3 N2_1 N -0.5733781056 -0.9487217427 -0.2432898330 N -0.4826460000 1 H8_1 H -0.5181272322 -0.8143035536 -0.0291161736 H 0.1201610000 0 H1_1 H -0.5201871822 -0.2751273647 0.1664834797 H 0.0677642000 0 H2_1 H -0.5340494939 -0.6821804706 0.2004131985 H 0.0677642000 0 H3_1 H -0.5001072176 -0.6607236072 0.1369499399 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_245 _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 15.0205086657 _cell_length_b 7.7342016606 _cell_length_c 21.6994072688 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.3634245971 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2862663934 0.4686572924 -0.4194424252 S2 -0.0456008000 3 C8_0 C 0.1678637589 0.4257004387 -0.4341210383 C3 0.4517458000 2 C11_0 C 0.2670971862 0.5119395724 -0.5015057086 C3 0.0995224000 2 N0_0 N 0.1301125083 0.3648879187 -0.3891775905 N -0.5066723000 2 C9_0 C 0.1147060698 0.4542648412 -0.5008241855 C3 -0.4854364000 2 C1_0 C 0.3491526073 0.5481186694 -0.5230622052 C4 -0.1639421000 3 C10_0 C 0.1725693355 0.5020715219 -0.5382585781 C3 -0.1193350000 2 C2_0 C 0.1718854257 0.3216250807 -0.3242016739 C3 0.4659746000 2 H0_0 H 0.0582817900 0.3372681528 -0.4063367727 H 0.3325750000 0 C0_0 C 0.0157007095 0.4338707988 -0.5289843883 C2 0.5043514000 1 H1_0 H 0.3778292994 0.6786437863 -0.5094232680 H 0.0677642000 0 H2_0 H 0.3262159687 0.5377302165 -0.5767794168 H 0.0677642000 0 H3_0 H 0.4072387508 0.4557005168 -0.5012161202 H 0.0677642000 0 H8_0 H 0.1430099487 0.5271292677 -0.5908519621 H 0.1201610000 0 C3_0 C 0.1181201874 0.2371794563 -0.2896245460 C3 -0.3694294000 2 C7_0 C 0.2684448474 0.3558348439 -0.2875579122 C3 -0.1393062000 2 N2_0 N -0.0666890032 0.4181254964 -0.5538110426 N -0.4826460000 1 N1_0 N 0.0208604191 0.1863699538 -0.3207386446 N 0.6580224000 2 C4_0 C 0.1601333320 0.1949584448 -0.2227182664 C3 -0.0094750000 2 C6_0 C 0.3085803670 0.3093395838 -0.2221115549 C3 -0.1201610000 2 H7_0 H 0.3129724076 0.4230446118 -0.3099847246 H 0.1201610000 0 O0_0 O -0.0198604226 0.1052263479 -0.2884494920 O1 -0.3770620000 2 O1_0 O -0.0217736929 0.2241362984 -0.3806595757 O1 -0.3770620000 2 C5_0 C 0.2547652982 0.2288151895 -0.1887400004 C3 -0.1201610000 2 H4_0 H 0.1155050998 0.1326922898 -0.1992268127 H 0.1201610000 0 H6_0 H 0.3835385081 0.3373243445 -0.1964065164 H 0.1201610000 0 H5_0 H 0.2878494663 0.1907784316 -0.1375058491 H 0.1201610000 0 C0_1 C 0.3879414581 0.0933968296 -0.4341190854 C2 0.5043514000 1 N2_1 N 0.4651851204 0.1485167404 -0.4115630460 N -0.4826460000 1 C9_1 C 0.2936339460 0.0330647926 -0.4589713109 C3 -0.4854364000 2 C8_1 C 0.2485511152 -0.0385923778 -0.4180499506 C3 0.4517458000 2 C10_1 C 0.2311587601 0.0523322392 -0.5253438602 C3 -0.1193350000 2 S0_1 S 0.1304286770 -0.0783956170 -0.4626762910 S2 -0.0456008000 3 N0_1 N 0.2949429129 -0.0635462282 -0.3521945485 N -0.5066723000 2 C11_1 C 0.1402366681 0.0002227589 -0.5352428878 C3 0.0995224000 2 H8_1 H 0.2540341717 0.1046775202 -0.5638747130 H 0.1201610000 0 C2_1 C 0.2678612799 -0.1346448652 -0.3037861259 C3 0.4659746000 2 H0_1 H 0.3648432395 -0.0212211344 -0.3335502303 H 0.3325750000 0 C1_1 C 0.0551075521 0.0082998610 -0.5965927594 C4 -0.1639421000 3 C3_1 C 0.3349594246 -0.1462592913 -0.2379113608 C3 -0.3694294000 2 C7_1 C 0.1757158139 -0.1998910428 -0.3147174888 C3 -0.1393062000 2 H1_1 H 0.0743347844 0.0723659803 -0.6353736104 H 0.0677642000 0 H2_1 H 0.0268273133 -0.1205665511 -0.6144997769 H 0.0677642000 0 H3_1 H -0.0022559053 0.0841122864 -0.5891193560 H 0.0677642000 0 N1_1 N 0.4309505753 -0.0870159764 -0.2203575635 N 0.6580224000 2 C4_1 C 0.3082753634 -0.2160065390 -0.1870590755 C3 -0.0094750000 2 C6_1 C 0.1508631844 -0.2676837327 -0.2639180870 C3 -0.1201610000 2 H7_1 H 0.1219345757 -0.2001387385 -0.3636621533 H 0.1201610000 0 O0_1 O 0.4885153863 -0.1160444650 -0.1641261718 O1 -0.3770620000 2 O1_1 O 0.4560482868 -0.0047995046 -0.2622947069 O1 -0.3770620000 2 C5_1 C 0.2168943399 -0.2751547823 -0.1995090144 C3 -0.1201610000 2 H4_1 H 0.3615001932 -0.2180039644 -0.1379052925 H 0.1201610000 0 H6_1 H 0.0790168260 -0.3167499024 -0.2747022040 H 0.1201610000 0 H5_1 H 0.1963539189 -0.3287683261 -0.1599858053 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_246 _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 17.7625418468 _cell_length_b 4.0809123043 _cell_length_c 37.0359631108 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.5408216779 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7586964107 0.8718618974 0.9522532835 S2 -0.0456008000 3 C8_0 C 0.8186233332 0.9668562025 1.0038390906 C3 0.4517458000 2 C11_0 C 0.8313640158 1.0557090555 0.9395790589 C3 0.0995224000 2 N0_0 N 0.8013437146 0.8839293435 1.0348729929 N -0.5066723000 2 C9_0 C 0.8921422012 1.1431450911 1.0105177434 C3 -0.4854364000 2 C1_0 C 0.8160438283 1.0525146726 0.8963418068 C4 -0.1639421000 3 C10_0 C 0.8982060937 1.1885503119 0.9737022783 C3 -0.1193350000 2 C2_0 C 0.7367145327 0.7040981956 1.0354736333 C3 0.4659746000 2 H0_0 H 0.8461696144 0.9527903049 1.0645057213 H 0.3325750000 0 C0_0 C 0.9513026000 1.2661384633 1.0494772082 C2 0.5043514000 1 H1_0 H 0.8199175929 0.8032908955 0.8860568695 H 0.0677642000 0 H2_0 H 0.8656666633 1.1991789830 0.8943016399 H 0.0677642000 0 H3_0 H 0.7528216589 1.1510048068 0.8745731811 H 0.0677642000 0 H8_0 H 0.9504952458 1.3180571633 0.9725667329 H 0.1201610000 0 C3_0 C 0.7388079328 0.6327020027 1.0738629821 C3 -0.3694294000 2 C7_0 C 0.6660891845 0.5814895652 0.9996950358 C3 -0.1393062000 2 N2_0 N 0.9991569483 1.3734784095 1.0817965835 N -0.4826460000 1 N1_0 N 0.8049828176 0.7533590825 1.1124817139 N 0.6580224000 2 C4_0 C 0.6742870315 0.4439405183 1.0752516217 C3 -0.0094750000 2 C6_0 C 0.6029444501 0.3960637159 1.0017666985 C3 -0.1201610000 2 H7_0 H 0.6592462670 0.6367207311 0.9695788413 H 0.1201610000 0 O0_0 O 0.8031951760 0.6857407519 1.1448151963 O1 -0.3770620000 2 O1_0 O 0.8639188884 0.9302231304 1.1127504079 O1 -0.3770620000 2 C5_0 C 0.6067150954 0.3241921079 1.0396352578 C3 -0.1201610000 2 H4_0 H 0.6789116791 0.3919030144 1.1049896748 H 0.1201610000 0 H6_0 H 0.5502546292 0.3050516571 0.9732243167 H 0.1201610000 0 H5_0 H 0.5576573817 0.1768909864 1.0415585621 H 0.1201610000 0 H4_1 H 0.6057271562 1.2747966794 0.8973439585 H 0.1201610000 0 C4_1 C 0.5580018127 1.3738739548 0.8679984552 C3 -0.0094750000 2 C3_1 C 0.4713084674 1.3040623560 0.8554662007 C3 -0.3694294000 2 C5_1 C 0.5804438502 1.5590943218 0.8435149461 C3 -0.1201610000 2 N1_1 N 0.4539628973 1.1044397034 0.8822575464 N 0.6580224000 2 C2_1 C 0.4046183977 1.4244429564 0.8171530413 C3 0.4659746000 2 C6_1 C 0.5156630460 1.6801173917 0.8058765369 C3 -0.1201610000 2 H5_1 H 0.6472546572 1.6127390647 0.8528266474 H 0.1201610000 0 O0_1 O 0.3768768310 1.0410710223 0.8728045075 O1 -0.3770620000 2 O1_1 O 0.5147622204 0.9930597017 0.9144546344 O1 -0.3770620000 2 N0_1 N 0.3198267612 1.3625342896 0.8048762661 N -0.5066723000 2 C7_1 C 0.4302933780 1.6146705024 0.7930536563 C3 -0.1393062000 2 H6_1 H 0.5335994692 1.8335361154 0.7871384917 H 0.1201610000 0 C8_1 C 0.2491992118 1.4552315996 0.7684464183 C3 0.4517458000 2 H0_1 H 0.3102110879 1.2494768401 0.8271936602 H 0.3325750000 0 H7_1 H 0.3816293582 1.7168090273 0.7641718784 H 0.1201610000 0 S0_1 S 0.1631428605 1.6386330390 0.7699677398 S2 -0.0456008000 3 C9_1 C 0.2315842673 1.4122529863 0.7277115294 C3 -0.4854364000 2 C11_1 C 0.1032808486 1.6566966102 0.7169464232 C3 0.0995224000 2 C0_1 C 0.2866865171 1.2478910790 0.7161668848 C2 0.5043514000 1 C10_1 C 0.1485241407 1.5310858421 0.6987668196 C3 -0.1193350000 2 C1_1 C 0.0139348176 1.7860258138 0.6966100687 C4 -0.1639421000 3 N2_1 N 0.3314674142 1.1065109668 0.7064208060 N -0.4826460000 1 H8_1 H 0.1225014081 1.5175263091 0.6655581082 H 0.1201610000 0 H1_1 H -0.0057694543 1.8487386672 0.6645913529 H 0.0677642000 0 H2_1 H 0.0074106592 2.0075180619 0.7117310562 H 0.0677642000 0 H3_1 H -0.0321456320 1.6039061775 0.6962776713 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_247 _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 3.8429531594 _cell_length_b 8.2893072557 _cell_length_c 18.2789179192 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.1784805921 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1319538220 0.9396090038 -0.2727872812 S2 -0.0456008000 3 C8_0 C -0.2700381287 0.7491769925 -0.2968975087 C3 0.4517458000 2 C11_0 C -0.0260193620 0.9910751925 -0.3623729159 C3 0.0995224000 2 N0_0 N -0.3776142291 0.6279170842 -0.2501369602 N -0.5066723000 2 C9_0 C -0.2354444888 0.7280508968 -0.3727500097 C3 -0.4854364000 2 C1_0 C 0.1091177848 1.1551078184 -0.3799073097 C4 -0.1639421000 3 C10_0 C -0.0941601617 0.8659818274 -0.4090010199 C3 -0.1193350000 2 C2_0 C -0.5054579551 0.6332977963 -0.1800927881 C3 0.4659746000 2 H0_0 H -0.3643208477 0.5108672493 -0.2696220235 H 0.3325750000 0 C0_0 C -0.3440380977 0.5864355638 -0.4084712544 C2 0.5043514000 1 H1_0 H 0.2621853115 1.2053650899 -0.3351394832 H 0.0677642000 0 H2_0 H -0.1033925907 1.2400914820 -0.3911478524 H 0.0677642000 0 H3_0 H 0.2764508196 1.1495784708 -0.4288956329 H 0.0677642000 0 H8_0 H -0.0501604162 0.8725984628 -0.4678076733 H 0.1201610000 0 C3_0 C -0.5897261430 0.4875020197 -0.1411364166 C3 -0.3694294000 2 C7_0 C -0.5672155910 0.7802165255 -0.1424894328 C3 -0.1393062000 2 N2_0 N -0.4395032563 0.4689151806 -0.4375479394 N -0.4826460000 1 N1_0 N -0.5408132240 0.3303468908 -0.1721846071 N 0.6580224000 2 C4_0 C -0.7226363432 0.4935965304 -0.0690668901 C3 -0.0094750000 2 C6_0 C -0.6992986283 0.7825151261 -0.0718710893 C3 -0.1201610000 2 H7_0 H -0.5173333873 0.8946656031 -0.1697853579 H 0.1201610000 0 O0_0 O -0.4133342657 0.3186164816 -0.2364560320 O1 -0.3770620000 2 O1_0 O -0.6211075945 0.2080837999 -0.1356866870 O1 -0.3770620000 2 C5_0 C -0.7755420764 0.6388810701 -0.0338359260 C3 -0.1201610000 2 H4_0 H -0.7776798774 0.3791799084 -0.0422962643 H 0.1201610000 0 H6_0 H -0.7434715906 0.8992374858 -0.0459332800 H 0.1201610000 0 H5_0 H -0.8734004182 0.6418599854 0.0224018476 H 0.1201610000 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 7.7963117655 _cell_length_b 7.8920337188 _cell_length_c 21.9354125603 _cell_angle_alpha 81.7781372669 _cell_angle_beta 89.2045445472 _cell_angle_gamma 116.3842398930 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4985669567 0.4980597168 0.1558696185 S2 -0.0456008000 3 C8_0 C 0.2564274716 0.3681831133 0.1483966493 C3 0.4517458000 2 C11_0 C 0.5430838795 0.6252893629 0.0810600675 C3 0.0995224000 2 N0_0 N 0.1229368328 0.2254251045 0.1916017163 N -0.5066723000 2 C9_0 C 0.2129199868 0.4235335133 0.0891791942 C3 -0.4854364000 2 C1_0 C 0.7423207447 0.7719444904 0.0575505200 C4 -0.1639421000 3 C10_0 C 0.3778365288 0.5699302375 0.0516099044 C3 -0.1193350000 2 C2_0 C 0.1298361415 0.1736507485 0.2536233920 C3 0.4659746000 2 H0_0 H -0.0058357501 0.1332964210 0.1765619564 H 0.3325750000 0 C0_0 C 0.0241052298 0.3446274157 0.0710793422 C2 0.5043514000 1 H1_0 H 0.7386698694 0.8591122437 0.0144316581 H 0.0677642000 0 H2_0 H 0.8349027768 0.7051085612 0.0477149084 H 0.0677642000 0 H3_0 H 0.8098662457 0.8683648040 0.0908873108 H 0.0677642000 0 H8_0 H 0.3696670214 0.6327865806 0.0049106433 H 0.1201610000 0 C3_0 C -0.0208865822 0.0002155602 0.2872156955 C3 -0.3694294000 2 C7_0 C 0.2808150864 0.2851334154 0.2872042542 C3 -0.1393062000 2 N2_0 N -0.1344056330 0.2774475942 0.0571862209 N -0.4826460000 1 N1_0 N -0.1821881218 -0.1263357682 0.2584452361 N 0.6580224000 2 C4_0 C -0.0148378436 -0.0552395575 0.3505740756 C3 -0.0094750000 2 C6_0 C 0.2839219607 0.2271997918 0.3496334728 C3 -0.1201610000 2 H7_0 H 0.3968709399 0.4204461844 0.2645211491 H 0.1201610000 0 O0_0 O -0.1987518941 -0.0788791407 0.2018694133 O1 -0.3770620000 2 O1_0 O -0.3030390928 -0.2800145156 0.2893689424 O1 -0.3770620000 2 C5_0 C 0.1361276557 0.0564589441 0.3819152200 C3 -0.1201610000 2 H4_0 H -0.1316546197 -0.1882549254 0.3741367839 H 0.1201610000 0 H6_0 H 0.4049055823 0.3177341240 0.3732739526 H 0.1201610000 0 H5_0 H 0.1370748478 0.0095653800 0.4309631862 H 0.1201610000 0 H2_1 H 0.3405903872 0.1141637591 0.0960950096 H 0.0677642000 0 C1_1 C 0.3542245697 -0.0198728371 0.0997145474 C4 -0.1639421000 3 C11_1 C 0.2582274128 -0.1506170278 0.1592040417 C3 0.0995224000 2 H1_1 H 0.2875115575 -0.0917745549 0.0608885675 H 0.0677642000 0 H3_1 H 0.5085399726 0.0208013676 0.0943849925 H 0.0677642000 0 S0_1 S 0.3692165451 -0.1090140056 0.2274893204 S2 -0.0456008000 3 C10_1 C 0.0834797469 -0.3096203246 0.1698328810 C3 -0.1193350000 2 C8_1 C 0.1813728035 -0.3049988058 0.2710401586 C3 0.4517458000 2 C9_1 C 0.0369852766 -0.3999318373 0.2330523312 C3 -0.4854364000 2 H8_1 H -0.0101480560 -0.3640405882 0.1336608037 H 0.1201610000 0 N0_1 N 0.1677016443 -0.3700192453 0.3330707917 N -0.5066723000 2 C0_1 C -0.1286480218 -0.5705956997 0.2564060182 C2 0.5043514000 1 C2_1 C 0.2903985995 -0.3052682230 0.3778294027 C3 0.4659746000 2 H0_1 H 0.0472059304 -0.4967369490 0.3506562513 H 0.3325750000 0 N2_1 N -0.2620216168 -0.7143932761 0.2776202563 N -0.4826460000 1 C3_1 C 0.2514066932 -0.4190946931 0.4382256806 C3 -0.3694294000 2 C7_1 C 0.4572114498 -0.1275675047 0.3679883345 C3 -0.1393062000 2 N1_1 N 0.0839481365 -0.5989377028 0.4549431778 N 0.6580224000 2 C4_1 C 0.3775526767 -0.3564529776 0.4844765595 C3 -0.0094750000 2 C6_1 C 0.5781876253 -0.0675337218 0.4143024060 C3 -0.1201610000 2 H7_1 H 0.4923438458 -0.0306584520 0.3241005062 H 0.1201610000 0 O0_1 O -0.0442496246 -0.6531596953 0.4172446245 O1 -0.3770620000 2 O1_1 O 0.0656664817 -0.6993311913 0.5063199096 O1 -0.3770620000 2 C5_1 C 0.5402981815 -0.1825359270 0.4727658947 C3 -0.1201610000 2 H4_1 H 0.3401382343 -0.4484004168 0.5293904264 H 0.1201610000 0 H6_1 H 0.7036923578 0.0721683061 0.4052775182 H 0.1201610000 0 H5_1 H 0.6370737193 -0.1329415118 0.5086024535 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 24.8741612101 _cell_length_b 3.9170537757 _cell_length_c 29.2616384682 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.5229819608 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8601578246 0.4515993601 0.0408925628 S2 -0.0456008000 3 C8_0 C -0.8491361750 0.3139446885 0.0911382191 C3 0.4517458000 2 C11_0 C -0.9377745912 0.5960246538 0.0882709873 C3 0.0995224000 2 N0_0 N -0.7954557730 0.1566029991 0.0835305740 N -0.5066723000 2 C9_0 C -0.9041464346 0.3859710355 0.1432499989 C3 -0.4854364000 2 C1_0 C -0.9772717698 0.7406575346 0.0687958240 C4 -0.1639421000 3 C10_0 C -0.9540770329 0.5460207257 0.1407729590 C3 -0.1193350000 2 C2_0 C -0.7403493350 0.0369304920 0.0373571053 C3 0.4659746000 2 H0_0 H -0.7963446071 0.0982211006 0.1185138517 H 0.3325750000 0 C0_0 C -0.9091560637 0.2927469069 0.1920081870 C2 0.5043514000 1 H1_0 H -1.0210938984 0.8570802640 0.1033360469 H 0.0677642000 0 H2_0 H -0.9918353577 0.5417161469 0.0510707674 H 0.0677642000 0 H3_0 H -0.9506457545 0.9350539067 0.0369350371 H 0.0677642000 0 H8_0 H -1.0002076439 0.6187021816 0.1773621057 H 0.1201610000 0 C3_0 C -0.6927181940 -0.1390859068 0.0417186409 C3 -0.3694294000 2 C7_0 C -0.7271013929 0.0736911300 -0.0159590759 C3 -0.1393062000 2 N2_0 N -0.9120137099 0.2085956195 0.2317148128 N -0.4826460000 1 N1_0 N -0.7018396339 -0.2187106663 0.0932376977 N 0.6580224000 2 C4_0 C -0.6351870200 -0.2559305703 -0.0053345993 C3 -0.0094750000 2 C6_0 C -0.6704230407 -0.0456812877 -0.0615738691 C3 -0.1201610000 2 H7_0 H -0.7614684902 0.1969449695 -0.0224733231 H 0.1201610000 0 O0_0 O -0.7514393048 -0.1081717511 0.1370254821 O1 -0.3770620000 2 O1_0 O -0.6612483151 -0.3996639846 0.0944320352 O1 -0.3770620000 2 C5_0 C -0.6235217419 -0.2090430855 -0.0567497515 C3 -0.1201610000 2 H4_0 H -0.6012827743 -0.3882493620 0.0008770745 H 0.1201610000 0 H6_0 H -0.6622874494 -0.0108917706 -0.1018331537 H 0.1201610000 0 H5_0 H -0.5794889549 -0.3022282191 -0.0933065514 H 0.1201610000 0 O0_1 O -0.8455595806 -0.0396786964 -0.0589157753 O1 -0.3770620000 2 N1_1 N -0.8006569931 0.0524236831 -0.1054602520 N 0.6580224000 2 O1_1 O -0.7520536011 0.2111980252 -0.1125338252 O1 -0.3770620000 2 C3_1 C -0.8040524381 -0.0186339284 -0.1517628622 C3 -0.3694294000 2 C2_1 C -0.7539453783 0.0745563463 -0.2067422090 C3 0.4659746000 2 C4_1 C -0.8603147563 -0.1838220634 -0.1406964416 C3 -0.0094750000 2 N0_1 N -0.6991430870 0.2323234030 -0.2168701843 N -0.5066723000 2 C7_1 C -0.7644416560 -0.0083092810 -0.2482504332 C3 -0.1393062000 2 C5_1 C -0.8690337433 -0.2560623475 -0.1822899370 C3 -0.1201610000 2 H4_1 H -0.8961587843 -0.2503512870 -0.0982738348 H 0.1201610000 0 C8_1 C -0.6455952832 0.3530196152 -0.2643152504 C3 0.4517458000 2 H0_1 H -0.7005862317 0.2652486778 -0.1810527027 H 0.3325750000 0 C6_1 C -0.8203989244 -0.1676721269 -0.2362974131 C3 -0.1201610000 2 H7_1 H -0.7280287182 0.0484241053 -0.2909364318 H 0.1201610000 0 H5_1 H -0.9124087667 -0.3833748196 -0.1740040110 H 0.1201610000 0 S0_1 S -0.6363297823 0.3974818189 -0.3268897131 S2 -0.0456008000 3 C9_1 C -0.5905861158 0.4754287039 -0.2673576039 C3 -0.4854364000 2 H6_1 H -0.8262429189 -0.2279926278 -0.2695746714 H 0.1201610000 0 C11_1 C -0.5599311326 0.5733400026 -0.3573406981 C3 0.0995224000 2 C0_1 C -0.5848287411 0.4756898399 -0.2220378052 C2 0.5043514000 1 C10_1 C -0.5423165292 0.5993925230 -0.3206393272 C3 -0.1193350000 2 C1_1 C -0.5235700501 0.6750832704 -0.4162368365 C4 -0.1639421000 3 N2_1 N -0.5811480837 0.4751889758 -0.1838083438 N -0.4826460000 1 H8_1 H -0.4966640275 0.7046969906 -0.3301895230 H 0.1201610000 0 H1_1 H -0.5135452278 0.4555838263 -0.4433213613 H 0.0677642000 0 H2_1 H -0.5506790765 0.8619210887 -0.4239368006 H 0.0677642000 0 H3_1 H -0.4772109358 0.7862940544 -0.4279769065 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 38.4391520477 _cell_length_b 3.9855193083 _cell_length_c 15.2952463427 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.2357174998 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6572503476 0.6055721680 -0.3391946429 S2 -0.0456008000 3 C8_0 C -0.6430877683 0.4770537462 -0.4431547039 C3 0.4517458000 2 C11_0 C -0.6946905164 0.7905157045 -0.3750583081 C3 0.0995224000 2 N0_0 N -0.6137498798 0.2942090534 -0.4664702425 N -0.5066723000 2 C9_0 C -0.6664923992 0.5845821935 -0.5041995629 C3 -0.4854364000 2 C1_0 C -0.7211441581 0.9392303311 -0.3106280936 C4 -0.1639421000 3 C10_0 C -0.6955699101 0.7626757994 -0.4641004203 C3 -0.1193350000 2 C2_0 C -0.5879976794 0.1649972356 -0.4180852696 C3 0.4659746000 2 H0_0 H -0.6099993634 0.2251553533 -0.5318305665 H 0.3325750000 0 C0_0 C -0.6623645786 0.5046336328 -0.5938016632 C2 0.5043514000 1 H1_0 H -0.7090667030 1.1099835089 -0.2651326873 H 0.0677642000 0 H2_0 H -0.7348464679 0.7438176844 -0.2707917586 H 0.0677642000 0 H3_0 H -0.7407306233 1.0775136801 -0.3452842222 H 0.0677642000 0 H8_0 H -0.7161781990 0.8681291838 -0.5011323632 H 0.1201610000 0 C3_0 C -0.5603568756 -0.0309367962 -0.4602112654 C3 -0.3694294000 2 C7_0 C -0.5868933107 0.2133053070 -0.3269655784 C3 -0.1393062000 2 N2_0 N -0.6591484012 0.4288638201 -0.6678970553 N -0.4826460000 1 N1_0 N -0.5600274698 -0.1280686537 -0.5505863783 N 0.6580224000 2 C4_0 C -0.5328208183 -0.1506984327 -0.4127838886 C3 -0.0094750000 2 C6_0 C -0.5598022117 0.0885998908 -0.2812134212 C3 -0.1201610000 2 H7_0 H -0.6074889545 0.3506942559 -0.2904448377 H 0.1201610000 0 O0_0 O -0.5834842872 -0.0182246217 -0.5977031261 O1 -0.3770620000 2 O1_0 O -0.5369729544 -0.3234717512 -0.5811515306 O1 -0.3770620000 2 C5_0 C -0.5322412964 -0.0896324717 -0.3240792820 C3 -0.1201610000 2 H4_0 H -0.5124673898 -0.2977502076 -0.4473188943 H 0.1201610000 0 H6_0 H -0.5602779580 0.1302473246 -0.2108140064 H 0.1201610000 0 H5_0 H -0.5109718507 -0.1857152915 -0.2877303494 H 0.1201610000 0 H8_1 H -0.7605955394 0.5483386667 -0.4333050629 H 0.1201610000 0 C10_1 C -0.7857909333 0.4461795984 -0.4478444494 C3 -0.1193350000 2 C9_1 C -0.8156179908 0.4530912028 -0.3870972255 C3 -0.4854364000 2 C11_1 C -0.7920311375 0.3015963264 -0.5264324989 C3 0.0995224000 2 C0_1 C -0.8163579506 0.5945408315 -0.3025924797 C2 0.5043514000 1 C8_1 C -0.8449714791 0.3045604971 -0.4211208816 C3 0.4517458000 2 S0_1 S -0.8351372299 0.1704189336 -0.5273782893 S2 -0.0456008000 3 C1_1 C -0.7675550959 0.2550701981 -0.6052519100 C4 -0.1639421000 3 N2_1 N -0.8175062952 0.7158353150 -0.2326398963 N -0.4826460000 1 N0_1 N -0.8758863064 0.2655523450 -0.3721916670 N -0.5066723000 2 H1_1 H -0.7647184786 -0.0108351497 -0.6233428814 H 0.0677642000 0 H2_1 H -0.7417655126 0.3544811631 -0.5922187334 H 0.0677642000 0 H3_1 H -0.7770473126 0.3862609103 -0.6622546319 H 0.0677642000 0 C2_1 C -0.9068617900 0.1224871089 -0.3916451265 C3 0.4659746000 2 H0_1 H -0.8761517807 0.3335510144 -0.3066849569 H 0.3325750000 0 C3_1 C -0.9336763495 0.0648916316 -0.3235131741 C3 -0.3694294000 2 C7_1 C -0.9142137480 0.0251607952 -0.4773360041 C3 -0.1393062000 2 N1_1 N -0.9304057911 0.1659376367 -0.2343498220 N 0.6580224000 2 C4_1 C -0.9650931326 -0.0920226273 -0.3421734714 C3 -0.0094750000 2 C6_1 C -0.9453974862 -0.1277577234 -0.4942265055 C3 -0.1201610000 2 H7_1 H -0.8957546123 0.0784225822 -0.5325355610 H 0.1201610000 0 O0_1 O -0.9542719123 0.0965038740 -0.1780042011 O1 -0.3770620000 2 O1_1 O -0.9036180567 0.3272581255 -0.2145304958 O1 -0.3770620000 2 C5_1 C -0.9710183963 -0.1903645932 -0.4264261804 C3 -0.1201610000 2 H4_1 H -0.9846361218 -0.1322997087 -0.2885747893 H 0.1201610000 0 H6_1 H -0.9498014735 -0.1971495639 -0.5615266081 H 0.1201610000 0 H5_1 H -0.9955896820 -0.3100455595 -0.4393035382 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_251 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.6633342076 _cell_length_b 11.3874286276 _cell_length_c 13.5607917983 _cell_angle_alpha 72.9611964879 _cell_angle_beta 83.3399647043 _cell_angle_gamma 67.9503437291 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2952539486 0.5671865225 0.3881596782 S2 -0.0456008000 3 C8_0 C 0.0917620098 0.6028846846 0.3564828792 C3 0.4517458000 2 C11_0 C 0.2709082392 0.7320675426 0.3603401845 C3 0.0995224000 2 N0_0 N 0.0161556516 0.5147478811 0.3614324696 N -0.5066723000 2 C9_0 C 0.0099432760 0.7399053892 0.3234679015 C3 -0.4854364000 2 C1_0 C 0.4118452146 0.7693360843 0.3755824838 C4 -0.1639421000 3 C10_0 C 0.1132518483 0.8113051766 0.3265266410 C3 -0.1193350000 2 C2_0 C 0.0731755052 0.3801029888 0.3920088364 C3 0.4659746000 2 H0_0 H -0.1057118355 0.5537258494 0.3362418492 H 0.3325750000 0 C0_0 C -0.1561690011 0.8019050304 0.2898477158 C2 0.5043514000 1 H1_0 H 0.5287230603 0.7123164387 0.3440669971 H 0.0677642000 0 H2_0 H 0.4305524420 0.7530789282 0.4581353025 H 0.0677642000 0 H3_0 H 0.3866773370 0.8734139337 0.3360360435 H 0.0677642000 0 H8_0 H 0.0693085850 0.9183362517 0.3033758154 H 0.1201610000 0 C3_0 C -0.0351776056 0.3103911564 0.3926196026 C3 -0.3694294000 2 C7_0 C 0.2387256004 0.3020469776 0.4245058122 C3 -0.1393062000 2 N2_0 N -0.2938374924 0.8563715496 0.2611154990 N -0.4826460000 1 N1_0 N -0.2083906689 0.3758813282 0.3671023267 N 0.6580224000 2 C4_0 C 0.0241806986 0.1720811465 0.4213446845 C3 -0.0094750000 2 C6_0 C 0.2932013777 0.1661914640 0.4544718511 C3 -0.1201610000 2 H7_0 H 0.3276018813 0.3485354734 0.4245594928 H 0.1201610000 0 O0_0 O -0.2670466648 0.5002947778 0.3356294199 O1 -0.3770620000 2 O1_0 O -0.2986112678 0.3095855302 0.3771940323 O1 -0.3770620000 2 C5_0 C 0.1867273949 0.0994532023 0.4526051024 C3 -0.1201610000 2 H4_0 H -0.0628095189 0.1251894500 0.4177159920 H 0.1201610000 0 H6_0 H 0.4220537230 0.1113069152 0.4789266655 H 0.1201610000 0 H5_0 H 0.2312754381 -0.0076681419 0.4751823108 H 0.1201610000 0 C8_1 C 0.4759927064 0.6416142797 0.1050421686 C3 0.4517458000 2 S0_1 S 0.2689224926 0.7419945416 0.0838050280 S2 -0.0456008000 3 N0_1 N 0.5433429194 0.5075822188 0.1238267214 N -0.5066723000 2 C9_1 C 0.5729144925 0.7179980129 0.1004883439 C3 -0.4854364000 2 C11_1 C 0.3098528205 0.8844246366 0.0706570568 C3 0.0995224000 2 C2_1 C 0.4733053512 0.4134957583 0.1420455291 C3 0.4659746000 2 H0_1 H 0.6717284218 0.4649694942 0.1319943516 H 0.3325750000 0 C0_1 C 0.7477078730 0.6645609757 0.1092827605 C2 0.5043514000 1 C10_1 C 0.4759601474 0.8547534938 0.0827114203 C3 -0.1193350000 2 C1_1 C 0.1741504886 1.0166941149 0.0474125987 C4 -0.1639421000 3 C3_1 C 0.5767949159 0.2765718886 0.1721118270 C3 -0.3694294000 2 C7_1 C 0.3010494178 0.4433644036 0.1325581074 C3 -0.1393062000 2 N2_1 N 0.8932634742 0.6202181662 0.1146854775 N -0.4826460000 1 H8_1 H 0.5297183697 0.9273366860 0.0814641085 H 0.1201610000 0 H1_1 H 0.2210437436 1.0899508651 0.0565384048 H 0.0677642000 0 H2_1 H 0.1312965021 1.0484899616 -0.0326913406 H 0.0677642000 0 H3_1 H 0.0655926356 1.0199950266 0.0987798466 H 0.0677642000 0 N1_1 N 0.7538847434 0.2323694967 0.1835605427 N 0.6580224000 2 C4_1 C 0.5074117947 0.1783393240 0.1922364489 C3 -0.0094750000 2 C6_1 C 0.2353977636 0.3450259105 0.1516658676 C3 -0.1201610000 2 H7_1 H 0.2152079466 0.5447484073 0.1088871836 H 0.1201610000 0 O0_1 O 0.8256856785 0.3157410019 0.1589933490 O1 -0.3770620000 2 O1_1 O 0.8348605675 0.1123131199 0.2167623812 O1 -0.3770620000 2 C5_1 C 0.3382385021 0.2117070954 0.1822270354 C3 -0.1201610000 2 H4_1 H 0.5901874986 0.0757881336 0.2152961470 H 0.1201610000 0 H6_1 H 0.1019831877 0.3733205440 0.1420100930 H 0.1201610000 0 H5_1 H 0.2853255403 0.1350237738 0.1984242895 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_252 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3225206031 _cell_length_b 9.5453149765 _cell_length_c 16.0165352025 _cell_angle_alpha 78.6882510734 _cell_angle_beta 75.5191643064 _cell_angle_gamma 96.4395247508 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5611254605 0.7605000058 0.7691922196 S2 -0.0456008000 3 C8_0 C 0.7064957431 0.6698703574 0.8069698387 C3 0.4517458000 2 C11_0 C 0.7133199075 0.9065672222 0.7035057166 C3 0.0995224000 2 N0_0 N 0.6773064355 0.5363656333 0.8633776693 N -0.5066723000 2 C9_0 C 0.8684197165 0.7532179088 0.7702064634 C3 -0.4854364000 2 C1_0 C 0.6637185046 1.0303104770 0.6481810915 C4 -0.1639421000 3 C10_0 C 0.8697954371 0.8865691722 0.7111523642 C3 -0.1193350000 2 C2_0 C 0.5330514835 0.4390373082 0.9070346425 C3 0.4659746000 2 H0_0 H 0.7817674022 0.4974246703 0.8769604095 H 0.3325750000 0 C0_0 C 1.0096916358 0.7067529062 0.7932030420 C2 0.5043514000 1 H1_0 H 0.6907109440 1.1310218162 0.6694285979 H 0.0677642000 0 H2_0 H 0.5289907344 1.0110767111 0.6527137800 H 0.0677642000 0 H3_0 H 0.7334464182 1.0479577152 0.5780294339 H 0.0677642000 0 H8_0 H 0.9854033633 0.9617511850 0.6748196374 H 0.1201610000 0 C3_0 C 0.5421466373 0.3005313461 0.9587744405 C3 -0.3694294000 2 C7_0 C 0.3709355674 0.4673609095 0.9048826532 C3 -0.1393062000 2 N2_0 N 1.1226882333 0.6643586442 0.8155226855 N -0.4826460000 1 N1_0 N 0.6980398632 0.2590958417 0.9681796556 N 0.6580224000 2 C4_0 C 0.3953040268 0.1981526700 1.0029438819 C3 -0.0094750000 2 C6_0 C 0.2278604058 0.3659906490 0.9502710234 C3 -0.1201610000 2 H7_0 H 0.3538064935 0.5702393106 0.8677273054 H 0.1201610000 0 O0_0 O 0.8333473515 0.3502156833 0.9337338780 O1 -0.3770620000 2 O1_0 O 0.6987824848 0.1345549893 1.0102548286 O1 -0.3770620000 2 C5_0 C 0.2392762485 0.2298049264 0.9988368888 C3 -0.1201610000 2 H4_0 H 0.4090633584 0.0937674472 1.0396127160 H 0.1201610000 0 H6_0 H 0.1052341209 0.3923363127 0.9470621001 H 0.1201610000 0 H5_0 H 0.1263592173 0.1494965929 1.0322417772 H 0.1201610000 0 H6_1 H 0.4324665099 1.0752068920 0.8227614340 H 0.1201610000 0 C6_1 C 0.3351538678 1.1289542472 0.8022079335 C3 -0.1201610000 2 C5_1 C 0.1662841614 1.0597697272 0.8345245848 C3 -0.1201610000 2 C7_1 C 0.3802494784 1.2660087665 0.7464722104 C3 -0.1393062000 2 C4_1 C 0.0434442133 1.1316866156 0.8112889352 C3 -0.0094750000 2 H5_1 H 0.1344872512 0.9522236447 0.8786243163 H 0.1201610000 0 C2_1 C 0.2584888312 1.3421227044 0.7197917124 C3 0.4659746000 2 H7_1 H 0.5118043068 1.3172937923 0.7261260285 H 0.1201610000 0 C3_1 C 0.0860396499 1.2712327877 0.7545920603 C3 -0.3694294000 2 H4_1 H -0.0891521997 1.0836884240 0.8360070562 H 0.1201610000 0 N0_1 N 0.2995225914 1.4776066871 0.6641643141 N -0.5066723000 2 N1_1 N -0.0502854371 1.3359998758 0.7336212471 N 0.6580224000 2 C8_1 C 0.4521149491 1.5595700310 0.6154294654 C3 0.4517458000 2 H0_1 H 0.1929067329 1.5210099982 0.6591485003 H 0.3325750000 0 O0_1 O -0.1964254002 1.2652821993 0.7615172283 O1 -0.3770620000 2 O1_1 O -0.0203721258 1.4644193138 0.6861634408 O1 -0.3770620000 2 S0_1 S 0.6452021938 1.5022989152 0.5967291010 S2 -0.0456008000 3 C9_1 C 0.4720036811 1.7046530358 0.5696042682 C3 -0.4854364000 2 C11_1 C 0.7512625984 1.6686506734 0.5281179258 C3 0.0995224000 2 C0_1 C 0.3419560108 1.7876431081 0.5763087242 C2 0.5043514000 1 C10_1 C 0.6421623740 1.7638215033 0.5194815040 C3 -0.1193350000 2 C1_1 C 0.9379886473 1.6958714205 0.4913596214 C4 -0.1639421000 3 N2_1 N 0.2384283655 1.8617874621 0.5811048664 N -0.4826460000 1 H8_1 H 0.6816563128 1.8752084151 0.4804946610 H 0.1201610000 0 H1_1 H 0.9773601670 1.8021475066 0.4445253967 H 0.0677642000 0 H2_1 H 1.0011405568 1.6983283708 0.5437929517 H 0.0677642000 0 H3_1 H 0.9831989589 1.6139385484 0.4560227057 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_253 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.8669219439 _cell_length_b 3.8850849658 _cell_length_c 76.6837323192 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7998933586 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2661004620 0.8462661710 -0.0803308331 S2 -0.0456008000 3 C8_0 C 0.3719934286 0.8174228897 -0.0753403953 C3 0.4517458000 2 C11_0 C 0.2802802724 0.6632704768 -0.1008457243 C3 0.0995224000 2 N0_0 N 0.4107362420 0.9203740718 -0.0602653759 N -0.5066723000 2 C9_0 C 0.4164684635 0.6657640990 -0.0892166081 C3 -0.4854364000 2 C1_0 C 0.2075858207 0.6056732323 -0.1127649217 C4 -0.1639421000 3 C10_0 C 0.3631465619 0.5815274063 -0.1035448601 C3 -0.1193350000 2 C2_0 C 0.3808517769 1.0829422315 -0.0456277043 C3 0.4659746000 2 H0_0 H 0.4749040601 0.8720288620 -0.0592709981 H 0.3325750000 0 C0_0 C 0.5035964607 0.5992736944 -0.0887278870 C2 0.5043514000 1 H1_0 H 0.1771196625 0.8480936192 -0.1165578438 H 0.0677642000 0 H2_0 H 0.1589817399 0.4453161336 -0.1065454703 H 0.0677642000 0 H3_0 H 0.2296731335 0.4764769432 -0.1246641733 H 0.0677642000 0 H8_0 H 0.3864826467 0.4639004106 -0.1154821313 H 0.1201610000 0 C3_0 C 0.4370742216 1.1609696467 -0.0315408464 C3 -0.3694294000 2 C7_0 C 0.2958136871 1.1827261739 -0.0434605652 C3 -0.1393062000 2 N2_0 N 0.5760201523 0.5415086857 -0.0882356754 N -0.4826460000 1 N1_0 N 0.5252192238 1.0785961543 -0.0319962201 N 0.6580224000 2 C4_0 C 0.4072054850 1.3222839958 -0.0163343194 C3 -0.0094750000 2 C6_0 C 0.2679604174 1.3454594109 -0.0284417281 C3 -0.1201610000 2 H7_0 H 0.2501958877 1.1332174125 -0.0536986459 H 0.1201610000 0 O0_0 O 0.5551856346 0.9165149301 -0.0449730157 O1 -0.3770620000 2 O1_0 O 0.5709360807 1.1668902135 -0.0195705263 O1 -0.3770620000 2 C5_0 C 0.3236486792 1.4146862939 -0.0146917733 C3 -0.1201610000 2 H4_0 H 0.4512877228 1.3696008183 -0.0058242804 H 0.1201610000 0 H6_0 H 0.2017683627 1.4186597044 -0.0274412914 H 0.1201610000 0 H5_0 H 0.3020342317 1.5397561675 -0.0028006603 H 0.1201610000 0 H8_1 H 0.3407215533 1.0492317950 -0.1340514184 H 0.1201610000 0 C10_1 C 0.3639403840 0.9303158298 -0.1459653180 C3 -0.1193350000 2 C9_1 C 0.3105103311 0.8448890554 -0.1602559148 C3 -0.4854364000 2 C11_1 C 0.4467883776 0.8484367541 -0.1486823819 C3 0.0995224000 2 C0_1 C 0.2233666584 0.9109760227 -0.1607297330 C2 0.5043514000 1 C8_1 C 0.3548615294 0.6916590210 -0.1741040227 C3 0.4517458000 2 S0_1 S 0.4608132346 0.6638514568 -0.1691657771 S2 -0.0456008000 3 C1_1 C 0.5195729358 0.9077914553 -0.1368102999 C4 -0.1639421000 3 N2_1 N 0.1509420880 0.9686955873 -0.1612271901 N -0.4826460000 1 N0_1 N 0.3156047240 0.5805089001 -0.1889785500 N -0.5066723000 2 H1_1 H 0.5679800229 1.0683841827 -0.1430799405 H 0.0677642000 0 H2_1 H 0.4975123399 1.0374585789 -0.1249219202 H 0.0677642000 0 H3_1 H 0.5502643431 0.6660008825 -0.1329931314 H 0.0677642000 0 C2_1 C 0.3455000944 0.4188787664 -0.2036395533 C3 0.4659746000 2 H0_1 H 0.2506395339 0.6103801902 -0.1895066917 H 0.3325750000 0 C3_1 C 0.2880445378 0.3098687471 -0.2169628300 C3 -0.3694294000 2 C7_1 C 0.4318386423 0.3494419310 -0.2065400447 C3 -0.1393062000 2 N1_1 N 0.1985464561 0.3608653120 -0.2157239176 N 0.6580224000 2 C4_1 C 0.3178033961 0.1452403075 -0.2321048237 C3 -0.0094750000 2 C6_1 C 0.4597038211 0.1870220842 -0.2215556604 C3 -0.1201610000 2 H7_1 H 0.4785763947 0.4267300490 -0.1969821957 H 0.1201610000 0 O0_1 O 0.1684593322 0.5271241613 -0.2029160800 O1 -0.3770620000 2 O1_1 O 0.1520635851 0.2415084986 -0.2273359298 O1 -0.3770620000 2 C5_1 C 0.4027320613 0.0846733444 -0.2345357706 C3 -0.1201610000 2 H4_1 H 0.2717306922 0.0663209111 -0.2417698041 H 0.1201610000 0 H6_1 H 0.5269601095 0.1375715610 -0.2230352071 H 0.1201610000 0 H5_1 H 0.4239887330 -0.0450801632 -0.2463257218 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 8.0665096082 _cell_length_b 12.2422399553 _cell_length_c 24.3323341716 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9923517117 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3415455852 0.1518864670 -0.5901557655 S2 -0.0456008000 3 C8_0 C -0.1349635429 0.1318953724 -0.6157217037 C3 0.4517458000 2 C11_0 C -0.3576508888 0.2688162111 -0.6297612143 C3 0.0995224000 2 N0_0 N -0.0296061907 0.0524826688 -0.6008350340 N -0.5066723000 2 C9_0 C -0.0817755105 0.2134677613 -0.6545282685 C3 -0.4854364000 2 C1_0 C -0.5178423883 0.3307962800 -0.6251832652 C4 -0.1639421000 3 C10_0 C -0.2099990328 0.2906978107 -0.6617967810 C3 -0.1193350000 2 C2_0 C -0.0577020906 -0.0394479080 -0.5691235422 C3 0.4659746000 2 H0_0 H 0.0970971410 0.0635703295 -0.6131106041 H 0.3325750000 0 C0_0 C 0.0806806771 0.2128503780 -0.6831900948 C2 0.5043514000 1 H1_0 H -0.5533115876 0.3616872495 -0.5828986614 H 0.0677642000 0 H2_0 H -0.6204908347 0.2803563145 -0.6369701359 H 0.0677642000 0 H3_0 H -0.5039089868 0.4012437596 -0.6532565233 H 0.0677642000 0 H8_0 H -0.1923284480 0.3593298333 -0.6903254613 H 0.1201610000 0 C3_0 C 0.0806817284 -0.1013957314 -0.5538341398 C3 -0.3694294000 2 C7_0 C -0.2195115323 -0.0783854450 -0.5501644129 C3 -0.1393062000 2 N2_0 N 0.2167180264 0.2082072933 -0.7063726927 N -0.4826460000 1 N1_0 N 0.2506565444 -0.0675949262 -0.5681189212 N 0.6580224000 2 C4_0 C 0.0545462575 -0.1979713882 -0.5227371209 C3 -0.0094750000 2 C6_0 C -0.2423901545 -0.1724420031 -0.5185939930 C3 -0.1201610000 2 H7_0 H -0.3294972357 -0.0364915520 -0.5613671592 H 0.1201610000 0 O0_0 O 0.2822812161 0.0143873647 -0.5996202381 O1 -0.3770620000 2 O1_0 O 0.3646407458 -0.1184889716 -0.5491352573 O1 -0.3770620000 2 C5_0 C -0.1056055478 -0.2333591903 -0.5049390863 C3 -0.1201610000 2 H4_0 H 0.1636550202 -0.2438233963 -0.5137267571 H 0.1201610000 0 H6_0 H -0.3698127067 -0.1993198982 -0.5053514228 H 0.1201610000 0 H5_0 H -0.1252664567 -0.3087559747 -0.4813191900 H 0.1201610000 0 C6_1 C -0.1842003709 -0.0105836483 -0.7275947004 C3 -0.1201610000 2 C5_1 C -0.3179074293 0.0479331097 -0.7454720309 C3 -0.1201610000 2 C7_1 C -0.2103633213 -0.1071315510 -0.6983809138 C3 -0.1393062000 2 H6_1 H -0.0568272878 0.0202328319 -0.7359926242 H 0.1201610000 0 C4_1 C -0.4777560001 0.0068474239 -0.7343262084 C3 -0.0094750000 2 H5_1 H -0.2962916170 0.1253314536 -0.7672740383 H 0.1201610000 0 C2_1 C -0.3721779762 -0.1513996665 -0.6856771092 C3 0.4659746000 2 H7_1 H -0.1032322733 -0.1480482964 -0.6844985258 H 0.1201610000 0 C3_1 C -0.5067476288 -0.0923988190 -0.7054896432 C3 -0.3694294000 2 H4_1 H -0.5851906731 0.0509040050 -0.7460795942 H 0.1201610000 0 N0_1 N -0.4031130978 -0.2452254265 -0.6554368128 N -0.5066723000 2 N1_1 N -0.6756136373 -0.1300384708 -0.6971745496 N 0.6580224000 2 C8_1 C -0.2972962577 -0.3190940186 -0.6354986030 C3 0.4517458000 2 H0_1 H -0.5300244931 -0.2589982717 -0.6462931177 H 0.3325750000 0 O0_1 O -0.7856465564 -0.0799747732 -0.7188612235 O1 -0.3770620000 2 O1_1 O -0.7117928730 -0.2146251810 -0.6677300153 O1 -0.3770620000 2 S0_1 S -0.0909774784 -0.3422565858 -0.6610403907 S2 -0.0456008000 3 C9_1 C -0.3468699628 -0.3923761563 -0.5921919597 C3 -0.4854364000 2 C11_1 C -0.0705604222 -0.4486069503 -0.6149956266 C3 0.0995224000 2 C0_1 C -0.5046280318 -0.3898852628 -0.5603141534 C2 0.5043514000 1 C10_1 C -0.2168430072 -0.4657738482 -0.5814545813 C3 -0.1193350000 2 C1_1 C 0.0914471677 -0.5070612796 -0.6147198416 C4 -0.1639421000 3 N2_1 N -0.6342783427 -0.3882018123 -0.5327202222 N -0.4826460000 1 H8_1 H -0.2335486216 -0.5277232355 -0.5491188630 H 0.1201610000 0 H1_1 H 0.1425702659 -0.5360849879 -0.6560599883 H 0.0677642000 0 H2_1 H 0.0715589896 -0.5785318251 -0.5875004388 H 0.0677642000 0 H3_1 H 0.1859932213 -0.4550432612 -0.5988302564 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_255 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 39.7383154508 _cell_length_b 3.8464677834 _cell_length_c 15.3284047028 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.7744066753 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1612222049 0.2951310920 -0.4962505412 S2 -0.0456008000 3 C8_0 C -0.1511900887 0.1847894180 -0.3897914811 C3 0.4517458000 2 C11_0 C -0.2026423634 0.1569128412 -0.4864042276 C3 0.0995224000 2 N0_0 N -0.1211144555 0.2356351638 -0.3468082514 N -0.5066723000 2 C9_0 C -0.1792541116 0.0392337176 -0.3487079151 C3 -0.4854364000 2 C1_0 C -0.2266343868 0.1829983040 -0.5616631960 C4 -0.1639421000 3 C10_0 C -0.2082194428 0.0280391670 -0.4046996361 C3 -0.1193350000 2 C2_0 C -0.0912725932 0.3764826280 -0.3733668472 C3 0.4659746000 2 H0_0 H -0.1202859726 0.1737627065 -0.2809221184 H 0.3325750000 0 C0_0 C -0.1781734356 -0.0833854696 -0.2622128442 C2 0.5043514000 1 H1_0 H -0.2508990608 0.0681717766 -0.5440188694 H 0.0677642000 0 H2_0 H -0.2168155236 0.0462147551 -0.6188471922 H 0.0677642000 0 H3_0 H -0.2310028563 0.4541309079 -0.5812528173 H 0.0677642000 0 H8_0 H -0.2323982540 -0.0729211562 -0.3841679096 H 0.1201610000 0 C3_0 C -0.0646068725 0.4368104840 -0.3110772011 C3 -0.3694294000 2 C7_0 C -0.0849306364 0.4687940319 -0.4608249833 C3 -0.1393062000 2 N2_0 N -0.1767530778 -0.1886986628 -0.1905053323 N -0.4826460000 1 N1_0 N -0.0670545622 0.3430499356 -0.2207812462 N 0.6580224000 2 C4_0 C -0.0341603255 0.5887863908 -0.3369732222 C3 -0.0094750000 2 C6_0 C -0.0547016640 0.6170880090 -0.4848618524 C3 -0.1201610000 2 H7_0 H -0.1035281679 0.4164166361 -0.5118172044 H 0.1201610000 0 O0_0 O -0.0433101508 0.4150324124 -0.1698209378 O1 -0.3770620000 2 O1_0 O -0.0930425979 0.1854733910 -0.1944716076 O1 -0.3770620000 2 C5_0 C -0.0290955238 0.6802187521 -0.4228344836 C3 -0.1201610000 2 H4_0 H -0.0146706040 0.6308124054 -0.2876916058 H 0.1201610000 0 H6_0 H -0.0510456195 0.6829508372 -0.5532141853 H 0.1201610000 0 H5_0 H -0.0052838245 0.7963713414 -0.4413596317 H 0.1201610000 0 H8_1 H -0.2699096376 0.5508283259 -0.4350299708 H 0.1201610000 0 C10_1 C -0.2934614447 0.4440903278 -0.4117193861 C3 -0.1193350000 2 C9_1 C -0.3232468885 0.4244196089 -0.4649409895 C3 -0.4854364000 2 C11_1 C -0.2977343423 0.3240086569 -0.3286102797 C3 0.0995224000 2 C0_1 C -0.3249108747 0.5460814198 -0.5516133360 C2 0.5043514000 1 C8_1 C -0.3504364893 0.2812239022 -0.4201566250 C3 0.4517458000 2 S0_1 S -0.3385998103 0.1789922504 -0.3140849765 S2 -0.0456008000 3 C1_1 C -0.2731851773 0.3229934906 -0.2541837417 C4 -0.1639421000 3 N2_1 N -0.3254849872 0.6572016676 -0.6227908344 N -0.4826460000 1 N0_1 N -0.3811818374 0.2035952996 -0.4577108871 N -0.5066723000 2 H1_1 H -0.2493159904 0.4390297435 -0.2745674846 H 0.0677642000 0 H2_1 H -0.2830433643 0.4717950746 -0.1988974885 H 0.0677642000 0 H3_1 H -0.2679842451 0.0589436864 -0.2303080218 H 0.0677642000 0 C2_1 C -0.4107878812 0.1211510794 -0.4168597675 C3 0.4659746000 2 H0_1 H -0.3824393213 0.1651710687 -0.5243300992 H 0.3325750000 0 C3_1 C -0.4379319383 -0.0449833129 -0.4629638489 C3 -0.3694294000 2 C7_1 C -0.4159372440 0.1956953434 -0.3278946933 C3 -0.1393062000 2 N1_1 N -0.4359398045 -0.1362203485 -0.5535932082 N 0.6580224000 2 C4_1 C -0.4678027237 -0.1330629842 -0.4201729875 C3 -0.0094750000 2 C6_1 C -0.4455150678 0.1068917830 -0.2868731529 C3 -0.1201610000 2 H7_1 H -0.3968594929 0.3372344664 -0.2907972564 H 0.1201610000 0 O0_1 O -0.4114682298 -0.0263450410 -0.5976899860 O1 -0.3770620000 2 O1_1 O -0.4584735723 -0.3221113332 -0.5866635028 O1 -0.3770620000 2 C5_1 C -0.4716853735 -0.0596298656 -0.3327707879 C3 -0.1201610000 2 H4_1 H -0.4875757457 -0.2621567352 -0.4575779395 H 0.1201610000 0 H6_1 H -0.4480030536 0.1681121302 -0.2179268020 H 0.1201610000 0 H5_1 H -0.4949899352 -0.1277476092 -0.3005650424 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_256 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.6182571443 _cell_length_b 3.8724711571 _cell_length_c 15.0982644120 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.5957885624 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0809193267 0.9416677623 0.2852353161 S2 -0.0456008000 3 C8_0 C 0.0759476429 1.0592603983 0.1741083665 C3 0.4517458000 2 C11_0 C 0.1013397223 1.0780280114 0.2906339109 C3 0.0995224000 2 N0_0 N 0.0610343210 1.0190124120 0.1199045473 N -0.5066723000 2 C9_0 C 0.0897711389 1.2059498713 0.1430760092 C3 -0.4854364000 2 C1_0 C 0.1132171332 1.0461454168 0.3753299841 C4 -0.1639421000 3 C10_0 C 0.1040584699 1.2118711970 0.2102657836 C3 -0.1193350000 2 C2_0 C 0.0462564003 0.8803446175 0.1350367030 C3 0.4659746000 2 H0_0 H 0.0604042047 1.1012461247 0.0540430055 H 0.3325750000 0 C0_0 C 0.0891726184 1.3378460006 0.0558276533 C2 0.5043514000 1 H1_0 H 0.1152341630 0.7756458775 0.3960225122 H 0.0677642000 0 H2_0 H 0.1085352045 1.1814225150 0.4303860199 H 0.0677642000 0 H3_0 H 0.1251994614 1.1580939223 0.3660465503 H 0.0677642000 0 H8_0 H 0.1159589051 1.3132324810 0.1984511525 H 0.1201610000 0 C3_0 C 0.0326455726 0.8586401512 0.0631203636 C3 -0.3694294000 2 C7_0 C 0.0434576597 0.7531967527 0.2192123394 C3 -0.1393062000 2 N2_0 N 0.0884044948 1.4519696913 -0.0165759314 N -0.4826460000 1 N1_0 N 0.0335840259 0.9802652103 -0.0258059067 N 0.6580224000 2 C4_0 C 0.0173850053 0.7189581968 0.0775435001 C3 -0.0094750000 2 C6_0 C 0.0283737156 0.6116953822 0.2314294516 C3 -0.1201610000 2 H7_0 H 0.0531309052 0.7685408816 0.2769806406 H 0.1201610000 0 O0_0 O 0.0214609683 0.9388512530 -0.0857656437 O1 -0.3770620000 2 O1_0 O 0.0466498691 1.1302679041 -0.0417617032 O1 -0.3770620000 2 C5_0 C 0.0151443480 0.5939596358 0.1604858938 C3 -0.1201610000 2 H4_0 H 0.0074111285 0.7170245181 0.0212126925 H 0.1201610000 0 H6_0 H 0.0269107039 0.5169031775 0.2977227344 H 0.1201610000 0 H5_0 H 0.0032437092 0.4845891416 0.1698361461 H 0.1201610000 0 H8_1 H 0.1344616569 0.6807846556 0.2610970072 H 0.1201610000 0 C10_1 C 0.1463301725 0.7853215861 0.2497635092 C3 -0.1193350000 2 C9_1 C 0.1605493602 0.7938656895 0.3173448896 C3 -0.4854364000 2 C11_1 C 0.1490757343 0.9209400782 0.1696269418 C3 0.0995224000 2 C0_1 C 0.1611477060 0.6620329173 0.4045877553 C2 0.5043514000 1 C8_1 C 0.1743315689 0.9448676934 0.2869046701 C3 0.4517458000 2 S0_1 S 0.1694388748 1.0620341365 0.1757130773 S2 -0.0456008000 3 C1_1 C 0.1372480023 0.9510922527 0.0847035072 C4 -0.1639421000 3 N2_1 N 0.1619719349 0.5482322847 0.4770522584 N -0.4826460000 1 N0_1 N 0.1890622844 0.9939315672 0.3421732458 N -0.5066723000 2 H1_1 H 0.1252867292 0.8375558310 0.0937688898 H 0.0677642000 0 H2_1 H 0.1351594457 1.2212861945 0.0638919072 H 0.0677642000 0 H3_1 H 0.1420151163 0.8163349659 0.0298362226 H 0.0677642000 0 C2_1 C 0.2037196057 1.1406667034 0.3279896735 C3 0.4659746000 2 H0_1 H 0.1894547651 0.9220929111 0.4087130041 H 0.3325750000 0 C3_1 C 0.2168612365 1.1860136397 0.4016693046 C3 -0.3694294000 2 C7_1 C 0.2068271697 1.2524084112 0.2429731062 C3 -0.1393062000 2 N1_1 N 0.2158055711 1.0652773338 0.4905088327 N 0.6580224000 2 C4_1 C 0.2317856523 1.3456784180 0.3888224219 C3 -0.0094750000 2 C6_1 C 0.2216739734 1.4070497909 0.2317949183 C3 -0.1201610000 2 H7_1 H 0.1976623984 1.2117302784 0.1838256967 H 0.1201610000 0 O0_1 O 0.2278256533 1.1087594706 0.5509839049 O1 -0.3770620000 2 O1_1 O 0.2027917921 0.9120275313 0.5059592462 O1 -0.3770620000 2 C5_1 C 0.2342418684 1.4574407364 0.3050106942 C3 -0.1201610000 2 H4_1 H 0.2413882384 1.3776042210 0.4463133493 H 0.1201610000 0 H6_1 H 0.2234947667 1.4889525369 0.1649054735 H 0.1201610000 0 H5_1 H 0.2458652642 1.5815280904 0.2964388457 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_257 _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 14.3463988354 _cell_length_b 8.7383251616 _cell_length_c 19.0544949423 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6563124210 0.0465967218 0.2541470012 S2 -0.0456008000 3 C8_0 C -0.7365347798 -0.0415995025 0.1999781629 C3 0.4517458000 2 C11_0 C -0.7421754445 0.1276229443 0.3069077995 C3 0.0995224000 2 N0_0 N -0.7179598014 -0.1370477450 0.1448602039 N -0.5066723000 2 C9_0 C -0.8274273343 -0.0073442996 0.2225208508 C3 -0.4854364000 2 C1_0 C -0.7144320824 0.2212943430 0.3689949729 C4 -0.1639421000 3 C10_0 C -0.8290844267 0.0885955223 0.2833374646 C3 -0.1193350000 2 C2_0 C -0.6375656381 -0.1663106266 0.1084379265 C3 0.4659746000 2 H0_0 H -0.7734541313 -0.1988619532 0.1244463854 H 0.3325750000 0 C0_0 C -0.9065788308 -0.0639228279 0.1870466201 C2 0.5043514000 1 H1_0 H -0.6469192816 0.2780465602 0.3613141011 H 0.0677642000 0 H2_0 H -0.7099054793 0.1499239979 0.4164636963 H 0.0677642000 0 H3_0 H -0.7667631131 0.3101771976 0.3789744557 H 0.0677642000 0 H8_0 H -0.8932358589 0.1251417581 0.3087711079 H 0.1201610000 0 C3_0 C -0.6361545403 -0.2834455979 0.0557140746 C3 -0.3694294000 2 C7_0 C -0.5538903579 -0.0844671952 0.1191019215 C3 -0.1393062000 2 N2_0 N -0.9706657785 -0.1126670546 0.1561080496 N -0.4826460000 1 N1_0 N -0.7168322180 -0.3717568935 0.0383277788 N 0.6580224000 2 C4_0 C -0.5545435649 -0.3158585981 0.0177805166 C3 -0.0094750000 2 C6_0 C -0.4745087739 -0.1177336690 0.0807209707 C3 -0.1201610000 2 H7_0 H -0.5528184067 0.0117700552 0.1552895548 H 0.1201610000 0 O0_0 O -0.7948745352 -0.3364017109 0.0652501538 O1 -0.3770620000 2 O1_0 O -0.7096898903 -0.4819856578 -0.0029299432 O1 -0.3770620000 2 C5_0 C -0.4737128993 -0.2348525917 0.0302268373 C3 -0.1201610000 2 H4_0 H -0.5574832987 -0.4037383737 -0.0225452755 H 0.1201610000 0 H6_0 H -0.4121536975 -0.0485971638 0.0887723842 H 0.1201610000 0 H5_0 H -0.4112099262 -0.2584761822 -0.0001287853 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_258 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9807006662 _cell_length_b 25.8224591801 _cell_length_c 8.0263855232 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.9454770245 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4875544668 0.7194228542 -0.1832716100 S2 -0.0456008000 3 C8_0 C -0.5725845895 0.6831209692 -0.2828949684 C3 0.4517458000 2 C11_0 C -0.3612843197 0.7077946015 -0.3488335925 C3 0.0995224000 2 N0_0 N -0.6913196173 0.6787769266 -0.2260201088 N -0.5066723000 2 C9_0 C -0.5040277181 0.6632316281 -0.4402247476 C3 -0.4854364000 2 C1_0 C -0.2475801209 0.7292514211 -0.3399672810 C4 -0.1639421000 3 C10_0 C -0.3843524126 0.6776042252 -0.4752792113 C3 -0.1193350000 2 C2_0 C -0.7646497613 0.6833443078 -0.0617145940 C3 0.4659746000 2 H0_0 H -0.7366369955 0.6735336453 -0.3170972554 H 0.3325750000 0 C0_0 C -0.5481088572 0.6328024434 -0.5535151035 C2 0.5043514000 1 H1_0 H -0.2252702651 0.7173966334 -0.2216980721 H 0.0677642000 0 H2_0 H -0.2466581357 0.7718163398 -0.3455585424 H 0.0677642000 0 H3_0 H -0.1787090079 0.7150850585 -0.4511106301 H 0.0677642000 0 H8_0 H -0.3189147839 0.6651518661 -0.5916796229 H 0.1201610000 0 C3_0 C -0.8878202036 0.6868533836 -0.0338536222 C3 -0.3694294000 2 C7_0 C -0.7236880598 0.6836963526 0.0871781609 C3 -0.1393062000 2 N2_0 N -0.5832575722 0.6076153365 -0.6494876844 N -0.4826460000 1 N1_0 N -0.9405706807 0.6868791132 -0.1740327893 N 0.6580224000 2 C4_0 C -0.9632378086 0.6902985302 0.1346105229 C3 -0.0094750000 2 C6_0 C -0.7994332722 0.6874268503 0.2517418095 C3 -0.1201610000 2 H7_0 H -0.6313338332 0.6788172310 0.0731092618 H 0.1201610000 0 O0_0 O -0.8768885807 0.6811969403 -0.3280231309 O1 -0.3770620000 2 O1_0 O -1.0473425828 0.6924520159 -0.1427415295 O1 -0.3770620000 2 C5_0 C -0.9199060435 0.6908540068 0.2771248407 C3 -0.1201610000 2 H4_0 H -1.0559934309 0.6917630773 0.1477613556 H 0.1201610000 0 H6_0 H -0.7646075096 0.6863644113 0.3633418845 H 0.1201610000 0 H5_0 H -0.9776380089 0.6930687308 0.4081424014 H 0.1201610000 0 C9_1 C -0.3462125157 0.5860232786 -0.0995407595 C3 -0.4854364000 2 C0_1 C -0.3016770604 0.6119868444 0.0225758565 C2 0.5043514000 1 C8_1 C -0.2755676113 0.5703812500 -0.2619222215 C3 0.4517458000 2 C10_1 C -0.4645823815 0.5702104917 -0.0695218722 C3 -0.1193350000 2 N2_1 N -0.2628098899 0.6326242854 0.1240040382 N -0.4826460000 1 S0_1 S -0.3570977023 0.5363135500 -0.3721603295 S2 -0.0456008000 3 N0_1 N -0.1575010862 0.5770762540 -0.3135350677 N -0.5066723000 2 C11_1 C -0.4843102886 0.5429552848 -0.2046331981 C3 0.0995224000 2 H8_1 H -0.5309236016 0.5785585127 0.0508131419 H 0.1201610000 0 C2_1 C -0.0787381417 0.5695510696 -0.4718822386 C3 0.4659746000 2 H0_1 H -0.1164051054 0.5840742702 -0.2179958291 H 0.3325750000 0 C1_1 C -0.5946681706 0.5199120932 -0.2214951175 C4 -0.1639421000 3 C3_1 C 0.0432096085 0.5668372859 -0.4873647464 C3 -0.3694294000 2 C7_1 C -0.1123949422 0.5647807505 -0.6263920094 C3 -0.1393062000 2 H1_1 H -0.6265869238 0.5391163118 -0.3215324734 H 0.0677642000 0 H2_1 H -0.5844523226 0.4784826450 -0.2537304249 H 0.0677642000 0 H3_1 H -0.6620363021 0.5238580002 -0.0978713535 H 0.0677642000 0 N1_1 N 0.0884313529 0.5702831611 -0.3402067305 N 0.6580224000 2 C4_1 C 0.1245643950 0.5598438213 -0.6498240868 C3 -0.0094750000 2 C6_1 C -0.0312702014 0.5569551986 -0.7844711644 C3 -0.1201610000 2 H7_1 H -0.2032985423 0.5691189378 -0.6229549393 H 0.1201610000 0 O0_1 O 0.1946459994 0.5660089635 -0.3602010484 O1 -0.3770620000 2 O1_1 O 0.0189090349 0.5776887978 -0.1910678569 O1 -0.3770620000 2 C5_1 C 0.0879430812 0.5542495060 -0.7975860854 C3 -0.1201610000 2 H4_1 H 0.2162000440 0.5595218187 -0.6541203444 H 0.1201610000 0 H6_1 H -0.0603425319 0.5541911903 -0.9011001061 H 0.1201610000 0 H5_1 H 0.1503923657 0.5493772650 -0.9241081640 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_259 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5658942302 _cell_length_b 7.8379581108 _cell_length_c 22.8589658210 _cell_angle_alpha 90.4253585602 _cell_angle_beta 91.4198927673 _cell_angle_gamma 117.0926975969 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8184703126 0.3629797126 0.1782279465 S2 -0.0456008000 3 C8_0 C 0.7440062236 0.1314098469 0.1526096834 C3 0.4517458000 2 C11_0 C 0.6984256695 0.2859813838 0.2439608089 C3 0.0995224000 2 N0_0 N 0.7745806902 0.0816066187 0.0973820105 N -0.5066723000 2 C9_0 C 0.6277070679 0.0000418427 0.1939043106 C3 -0.4854364000 2 C1_0 C 0.7127689367 0.4283261302 0.2898634603 C4 -0.1639421000 3 C10_0 C 0.6027231913 0.0901851131 0.2455427851 C3 -0.1193350000 2 C2_0 C 0.9183776638 0.1908032368 0.0592213511 C3 0.4659746000 2 H0_0 H 0.6621075861 -0.0382308257 0.0773775631 H 0.3325750000 0 C0_0 C 0.5473151607 -0.1994324160 0.1842174864 C2 0.5043514000 1 H1_0 H 0.6520206798 0.5235590439 0.2738835402 H 0.0677642000 0 H2_0 H 0.8669027017 0.5185640279 0.3052125688 H 0.0677642000 0 H3_0 H 0.6286329500 0.3532413362 0.3279395889 H 0.0677642000 0 H8_0 H 0.5180095484 0.0094453306 0.2823968062 H 0.1201610000 0 C3_0 C 0.8904469263 0.1543598667 -0.0025441296 C3 -0.3694294000 2 C7_0 C 1.0997754404 0.3439543446 0.0790510216 C3 -0.1393062000 2 N2_0 N 0.4844711976 -0.3646792931 0.1754328136 N -0.4826460000 1 N1_0 N 0.7137231526 0.0007984869 -0.0277623750 N 0.6580224000 2 C4_0 C 1.0346672813 0.2728834048 -0.0413640834 C3 -0.0094750000 2 C6_0 C 1.2409403729 0.4573519716 0.0402137042 C3 -0.1201610000 2 H7_0 H 1.1313289339 0.3716794408 0.1258362619 H 0.1201610000 0 O0_0 O 0.5958446371 -0.1270867000 0.0052628271 O1 -0.3770620000 2 O1_0 O 0.6791028808 -0.0035557533 -0.0814916470 O1 -0.3770620000 2 C5_0 C 1.2086587624 0.4243515140 -0.0205296990 C3 -0.1201610000 2 H4_0 H 1.0043968282 0.2404477342 -0.0879455135 H 0.1201610000 0 H6_0 H 1.3796362905 0.5724883415 0.0575483523 H 0.1201610000 0 H5_0 H 1.3205257916 0.5159516115 -0.0505736893 H 0.1201610000 0 H3_1 H 0.9313360061 0.8259323548 0.1913479849 H 0.0677642000 0 C1_1 C 1.0846867324 0.9143362365 0.2079196213 C4 -0.1639421000 3 C11_1 C 1.0939673875 1.0509660685 0.2550408555 C3 0.0995224000 2 H1_1 H 1.1746081783 0.9937792328 0.1712953556 H 0.0677642000 0 H2_1 H 1.1425185279 0.8163003702 0.2234955873 H 0.0677642000 0 S0_1 S 0.9656463842 0.9640438798 0.3189016402 S2 -0.0456008000 3 C10_1 C 1.1923933846 1.2467537423 0.2565592385 C3 -0.1193350000 2 C8_1 C 1.0427082696 1.1913416015 0.3486000820 C3 0.4517458000 2 C9_1 C 1.1645101296 1.3295761111 0.3094290741 C3 -0.4854364000 2 H8_1 H 1.2835465797 1.3329237056 0.2214778072 H 0.1201610000 0 N0_1 N 1.0069880183 1.2330663168 0.4040561743 N -0.5066723000 2 C0_1 C 1.2495838507 1.5283507450 0.3213368706 C2 0.5043514000 1 C2_1 C 0.8800158609 1.1156788874 0.4447166638 C3 0.4659746000 2 H0_1 H 1.1030624916 1.3654803313 0.4220896862 H 0.3325750000 0 N2_1 N 1.3193275258 1.6938129270 0.3309502569 N -0.4826460000 1 C3_1 C 0.9035877721 1.1716552758 0.5053784801 C3 -0.3694294000 2 C7_1 C 0.7212438139 0.9355463794 0.4292828220 C3 -0.1393062000 2 N1_1 N 1.0634200726 1.3472266398 0.5271887986 N 0.6580224000 2 C4_1 C 0.7726649664 1.0515792121 0.5468874312 C3 -0.0094750000 2 C6_1 C 0.5980579915 0.8168017036 0.4710544201 C3 -0.1201610000 2 H7_1 H 0.6893848523 0.8901106345 0.3835301093 H 0.1201610000 0 O0_1 O 1.1790879761 1.4652022718 0.4911010573 O1 -0.3770620000 2 O1_1 O 1.0880833640 1.3812938864 0.5807830275 O1 -0.3770620000 2 C5_1 C 0.6227487358 0.8734755027 0.5303046135 C3 -0.1201610000 2 H4_1 H 0.7934031792 1.1043854619 0.5919507728 H 0.1201610000 0 H6_1 H 0.4771005960 0.6791266434 0.4573571408 H 0.1201610000 0 H5_1 H 0.5208275059 0.7797129340 0.5622283281 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_260 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9833976396 _cell_length_b 24.6309308469 _cell_length_c 11.7959910984 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.7663936244 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0065144514 0.0021701883 0.6580184390 S2 -0.0456008000 3 C8_0 C 0.1942436097 -0.0592642945 0.6955162100 C3 0.4517458000 2 C11_0 C 0.0493182197 0.0269621614 0.7959644193 C3 0.0995224000 2 N0_0 N 0.2589072865 -0.0947890462 0.6095828780 N -0.5066723000 2 C9_0 C 0.2802443202 -0.0609482271 0.8127143214 C3 -0.4854364000 2 C1_0 C -0.0550467799 0.0833335349 0.8229012767 C4 -0.1639421000 3 C10_0 C 0.1935013035 -0.0116896278 0.8679799422 C3 -0.1193350000 2 C2_0 C 0.2282869589 -0.1503134865 0.6053702240 C3 0.4659746000 2 H0_0 H 0.3436733193 -0.0794069203 0.5357229419 H 0.3325750000 0 C0_0 C 0.4608487133 -0.1032246442 0.8707669186 C2 0.5043514000 1 H1_0 H -0.3267505763 0.0895602925 0.8037410535 H 0.0677642000 0 H2_0 H 0.0751579441 0.1133397561 0.7730984359 H 0.0677642000 0 H3_0 H 0.0100098081 0.0918355850 0.9133793842 H 0.0677642000 0 H8_0 H 0.2457190666 -0.0051958484 0.9588896500 H 0.1201610000 0 C3_0 C 0.3385921669 -0.1801899568 0.5109861109 C3 -0.3694294000 2 C7_0 C 0.0820727940 -0.1801799016 0.6906055895 C3 -0.1393062000 2 N2_0 N 0.6159874770 -0.1372592013 0.9207541909 N -0.4826460000 1 N1_0 N 0.4895929922 -0.1543677284 0.4192759288 N 0.6580224000 2 C4_0 C 0.3060709232 -0.2370637219 0.5058355031 C3 -0.0094750000 2 C6_0 C 0.0511271206 -0.2360715239 0.6835886977 C3 -0.1201610000 2 H7_0 H -0.0139358443 -0.1588032522 0.7618746448 H 0.1201610000 0 O0_0 O 0.5201093780 -0.1029126558 0.4187088674 O1 -0.3770620000 2 O1_0 O 0.5912713575 -0.1822971660 0.3410124320 O1 -0.3770620000 2 C5_0 C 0.1646193324 -0.2649621550 0.5913190946 C3 -0.1201610000 2 H4_0 H 0.3980078603 -0.2583684414 0.4338817318 H 0.1201610000 0 H6_0 H -0.0678907100 -0.2576321214 0.7502171009 H 0.1201610000 0 H5_0 H 0.1387848947 -0.3088356597 0.5858632772 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_261 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.9949358058 _cell_length_b 15.3014763454 _cell_length_c 7.2443912133 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.2721927039 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2651864384 0.2060101230 -0.6094263312 S2 -0.0456008000 3 C8_0 C -0.2368145750 0.3167193415 -0.6168238822 C3 0.4517458000 2 C11_0 C -0.4180436579 0.2209560434 -0.5614446823 C3 0.0995224000 2 N0_0 N -0.1285647418 0.3565479572 -0.6527859539 N -0.5066723000 2 C9_0 C -0.3438694918 0.3636964683 -0.5823065284 C3 -0.4854364000 2 C1_0 C -0.4985305491 0.1431299747 -0.5419999805 C4 -0.1639421000 3 C10_0 C -0.4458123394 0.3080094165 -0.5509515143 C3 -0.1193350000 2 C2_0 C -0.0157799081 0.3247036880 -0.6927100311 C3 0.4659746000 2 H0_0 H -0.1286389485 0.4244577330 -0.6546695517 H 0.3325750000 0 C0_0 C -0.3474232423 0.4557694594 -0.5848989280 C2 0.5043514000 1 H1_0 H -0.4658754750 0.0989539945 -0.4319118473 H 0.0677642000 0 H2_0 H -0.5057608977 0.1050427364 -0.6705445998 H 0.0677642000 0 H3_0 H -0.5905683179 0.1644835981 -0.5082768847 H 0.0677642000 0 H8_0 H -0.5357884690 0.3335772101 -0.5217123791 H 0.1201610000 0 C3_0 C 0.0817977877 0.3845759573 -0.7273201164 C3 -0.3694294000 2 C7_0 C 0.0121776403 0.2346146876 -0.7022515627 C3 -0.1393062000 2 N2_0 N -0.3477189360 0.5323451900 -0.5909917378 N -0.4826460000 1 N1_0 N 0.0649436506 0.4772044452 -0.7326380429 N 0.6580224000 2 C4_0 C 0.1999420634 0.3540727662 -0.7604559345 C3 -0.0094750000 2 C6_0 C 0.1289801017 0.2061426794 -0.7370689576 C3 -0.1201610000 2 H7_0 H -0.0579962567 0.1854811867 -0.6832238308 H 0.1201610000 0 O0_0 O -0.0395136795 0.5088685569 -0.7010816006 O1 -0.3770620000 2 O1_0 O 0.1520975936 0.5258422548 -0.7689891369 O1 -0.3770620000 2 C5_0 C 0.2240603522 0.2656688442 -0.7642883593 C3 -0.1201610000 2 H4_0 H 0.2702369807 0.4027394539 -0.7819872426 H 0.1201610000 0 H6_0 H 0.1458597178 0.1361578026 -0.7441926558 H 0.1201610000 0 H5_0 H 0.3154516199 0.2419061212 -0.7899267449 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_262 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.9836115419 _cell_length_b 3.8815809252 _cell_length_c 15.1233470954 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.8139512094 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0880680563 0.1816933273 -0.6141724576 S2 -0.0456008000 3 C8_0 C -0.0975132985 0.3026848138 -0.7166310820 C3 0.4517458000 2 C11_0 C -0.0472926812 0.3225308051 -0.6429193325 C3 0.0995224000 2 N0_0 N -0.1269252199 0.2589113757 -0.7464554983 N -0.5066723000 2 C9_0 C -0.0697774605 0.4536328026 -0.7705958138 C3 -0.4854364000 2 C1_0 C -0.0238149970 0.2898705500 -0.5785671535 C4 -0.1639421000 3 C10_0 C -0.0414951183 0.4604140683 -0.7275204327 C3 -0.1193350000 2 C2_0 C -0.1565679189 0.1172023357 -0.7072163062 C3 0.4659746000 2 H0_0 H -0.1274931595 0.3354538502 -0.8119711776 H 0.3325750000 0 C0_0 C -0.0709585398 0.5887561159 -0.8563076498 C2 0.5043514000 1 H1_0 H -0.0339239142 0.4134762563 -0.5142353989 H 0.0677642000 0 H2_0 H -0.0002130012 0.4143481422 -0.6068271976 H 0.0677642000 0 H3_0 H -0.0188347869 0.0193931614 -0.5642709901 H 0.0677642000 0 H8_0 H -0.0177529720 0.5692804279 -0.7583283972 H 0.1201610000 0 C3_0 C -0.1828155056 0.0822652860 -0.7580687177 C3 -0.3694294000 2 C7_0 C -0.1631624316 -0.0001466640 -0.6173679535 C3 -0.1393062000 2 N2_0 N -0.0728043879 0.7046151772 -0.9268244552 N -0.4826460000 1 N1_0 N -0.1800599122 0.2017356826 -0.8489133934 N 0.6580224000 2 C4_0 C -0.2132346582 -0.0676659281 -0.7195001121 C3 -0.0094750000 2 C6_0 C -0.1933092622 -0.1469989872 -0.5807770869 C3 -0.1201610000 2 H7_0 H -0.1447265491 0.0293787366 -0.5742903849 H 0.1201610000 0 O0_0 O -0.2037428678 0.1568824838 -0.8893101401 O1 -0.3770620000 2 O1_0 O -0.1538430168 0.3543464550 -0.8861917299 O1 -0.3770620000 2 C5_0 C -0.2186428223 -0.1828145936 -0.6317550352 C3 -0.1201610000 2 H4_0 H -0.2322445240 -0.0886479005 -0.7611070328 H 0.1201610000 0 H6_0 H -0.1971500866 -0.2340836224 -0.5112539922 H 0.1201610000 0 H5_0 H -0.2423033256 -0.2984454997 -0.6025207033 H 0.1201610000 0 H2_1 H -0.2493190371 -0.0683705455 -0.4029663856 H 0.0677642000 0 C1_1 C -0.2730139471 -0.1866406509 -0.4103110741 C4 -0.1639421000 3 C11_1 C -0.2969926029 -0.1505880482 -0.3244882710 C3 0.0995224000 2 H1_1 H -0.2685266981 -0.4583223140 -0.4288764992 H 0.0677642000 0 H3_1 H -0.2824884950 -0.0591833902 -0.4655177699 H 0.0677642000 0 S0_1 S -0.3378415343 -0.2855770467 -0.3166721223 S2 -0.0456008000 3 C10_1 C -0.2917565713 -0.0163174235 -0.2445198233 C3 -0.1193350000 2 C8_1 C -0.3480695381 -0.1679179326 -0.2050458005 C3 0.4517458000 2 C9_1 C -0.3204317928 -0.0242054224 -0.1754936228 C3 -0.4854364000 2 H8_1 H -0.2681826309 0.0921279556 -0.2347286449 H 0.1201610000 0 N0_1 N -0.3783525719 -0.1967831504 -0.1501215619 N -0.5066723000 2 C0_1 C -0.3217066067 0.1025893922 -0.0877971044 C2 0.5043514000 1 C2_1 C -0.4082866058 -0.3186710261 -0.1650725571 C3 0.4659746000 2 H0_1 H -0.3803662864 -0.0957281500 -0.0857995557 H 0.3325750000 0 N2_1 N -0.3232237507 0.2093522285 -0.0146896241 N -0.4826460000 1 C3_1 C -0.4372297335 -0.2843104390 -0.0966720014 C3 -0.3694294000 2 C7_1 C -0.4126841947 -0.4786865601 -0.2460763918 C3 -0.1393062000 2 N1_1 N -0.4366044321 -0.1208233094 -0.0118003343 N 0.6580224000 2 C4_1 C -0.4682279316 -0.4022970478 -0.1112898402 C3 -0.0094750000 2 C6_1 C -0.4434134395 -0.5974911068 -0.2585801070 C3 -0.1201610000 2 H7_1 H -0.3917291641 -0.5132619121 -0.3004584884 H 0.1201610000 0 O0_1 O -0.4094099749 -0.0063415198 0.0054184103 O1 -0.3770620000 2 O1_1 O -0.4629230517 -0.0913357037 0.0433417464 O1 -0.3770620000 2 C5_1 C -0.4714729150 -0.5602679836 -0.1910479092 C3 -0.1201610000 2 H4_1 H -0.4896061558 -0.3610307445 -0.0587351862 H 0.1201610000 0 H6_1 H -0.4455053292 -0.7164637302 -0.3225620010 H 0.1201610000 0 H5_1 H -0.4955987302 -0.6548327128 -0.2006273785 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_263 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8986702227 _cell_length_b 15.5644670290 _cell_length_c 20.1742005051 _cell_angle_alpha 103.6644887564 _cell_angle_beta 88.4925757553 _cell_angle_gamma 86.0521167712 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8336763330 0.6463914854 0.6760672075 S2 -0.0456008000 3 C8_0 C 0.9090523430 0.5428626336 0.6925012102 C3 0.4517458000 2 C11_0 C 1.0373363747 0.6129463612 0.5953804448 C3 0.0995224000 2 N0_0 N 0.8130259131 0.5168013823 0.7501351227 N -0.5066723000 2 C9_0 C 1.0928174406 0.4847931363 0.6370747863 C3 -0.4854364000 2 C1_0 C 1.0675639457 0.6765491458 0.5510442720 C4 -0.1639421000 3 C10_0 C 1.1605460381 0.5258844811 0.5824300068 C3 -0.1193350000 2 C2_0 C 0.6273126496 0.5603108553 0.8083705684 C3 0.4659746000 2 H0_0 H 0.8922814082 0.4523597457 0.7520229370 H 0.3325750000 0 C0_0 C 1.2075963154 0.3972697806 0.6377854201 C2 0.5043514000 1 H1_0 H 1.2023428857 0.7342356759 0.5766366041 H 0.0677642000 0 H2_0 H 0.8148087198 0.7019531445 0.5379550879 H 0.0677642000 0 H3_0 H 1.2113647449 0.6431847629 0.5033475282 H 0.0677642000 0 H8_0 H 1.2974103853 0.4910130895 0.5350509864 H 0.1201610000 0 C3_0 C 0.5764182748 0.5164400669 0.8625327772 C3 -0.3694294000 2 C7_0 C 0.4796320816 0.6482683512 0.8190356384 C3 -0.1393062000 2 N2_0 N 1.3078276004 0.3252349436 0.6397745767 N -0.4826460000 1 N1_0 N 0.7276733919 0.4290541125 0.8602660967 N 0.6580224000 2 C4_0 C 0.3843388462 0.5597322131 0.9224577989 C3 -0.0094750000 2 C6_0 C 0.2923343153 0.6898348543 0.8786064876 C3 -0.1201610000 2 H7_0 H 0.5106938829 0.6850904367 0.7799884599 H 0.1201610000 0 O0_0 O 0.8963726995 0.3854713407 0.8068921705 O1 -0.3770620000 2 O1_0 O 0.6949482223 0.3978465330 0.9114353835 O1 -0.3770620000 2 C5_0 C 0.2432595932 0.6456022537 0.9309051117 C3 -0.1201610000 2 H4_0 H 0.3504484638 0.5240329215 0.9620775749 H 0.1201610000 0 H6_0 H 0.1849577708 0.7579514331 0.8845543221 H 0.1201610000 0 H5_0 H 0.0954989669 0.6780708126 0.9776953795 H 0.1201610000 0 N2_1 N 0.5502631624 0.8387024202 0.6552126284 N -0.4826460000 1 C0_1 C 0.6501768134 0.9069653795 0.6519155649 C2 0.5043514000 1 C9_1 C 0.7611636930 0.9898347239 0.6479017255 C3 -0.4854364000 2 C8_1 C 0.8898813478 1.0498556125 0.7032619585 C3 0.4517458000 2 C10_1 C 0.7491598981 1.0232198214 0.5878078044 C3 -0.1193350000 2 S0_1 S 0.9815379704 1.1460474087 0.6798719899 S2 -0.0456008000 3 N0_1 N 0.9444542771 1.0297693495 0.7649547757 N -0.5066723000 2 C11_1 C 0.8591824676 1.1065397513 0.5965863585 C3 0.0995224000 2 H8_1 H 0.6599651943 0.9856544551 0.5397510375 H 0.1201610000 0 C2_1 C 1.0699116697 1.0778179739 0.8241388106 C3 0.4659746000 2 H0_1 H 0.9070131187 0.9655008666 0.7681149547 H 0.3325750000 0 C1_1 C 0.8761008498 1.1623647391 0.5460453063 C4 -0.1639421000 3 C3_1 C 1.1505350219 1.0360976590 0.8787257237 C3 -0.3694294000 2 C7_1 C 1.1266984485 1.1686288684 0.8350036469 C3 -0.1393062000 2 H1_1 H 0.7164645769 1.2250232738 0.5639858669 H 0.0677642000 0 H2_1 H 0.7846246177 1.1264214303 0.4969641031 H 0.0677642000 0 H3_1 H 1.1395271756 1.1795741763 0.5375730085 H 0.0677642000 0 N1_1 N 1.0991160434 0.9447070130 0.8752934695 N 0.6580224000 2 C4_1 C 1.2840599949 1.0841016558 0.9391802609 C3 -0.0094750000 2 C6_1 C 1.2603067680 1.2145221127 0.8948915281 C3 -0.1201610000 2 H7_1 H 1.0567431302 1.2052292917 0.7970152016 H 0.1201610000 0 O0_1 O 1.1957940376 0.9113699331 0.9227769210 O1 -0.3770620000 2 O1_1 O 0.9547002116 0.8996883233 0.8244160387 O1 -0.3770620000 2 C5_1 C 1.3412495708 1.1724460432 0.9474374872 C3 -0.1201610000 2 H4_1 H 1.3380944585 1.0502767842 0.9794751310 H 0.1201610000 0 H6_1 H 1.2995963941 1.2844969470 0.9007974842 H 0.1201610000 0 H5_1 H 1.4466953001 1.2084562799 0.9944486453 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_264 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8596075246 _cell_length_b 8.3129277369 _cell_length_c 36.5111629354 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.5890323689 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3641725677 0.8103189049 -0.8871724630 S2 -0.0456008000 3 C8_0 C -0.2277603305 0.6193791975 -0.8986569625 C3 0.4517458000 2 C11_0 C -0.4746133803 0.8576708696 -0.9321330510 C3 0.0995224000 2 N0_0 N -0.1179668921 0.4999762224 -0.8750548657 N -0.5066723000 2 C9_0 C -0.2660275095 0.5950924158 -0.9364738602 C3 -0.4854364000 2 C1_0 C -0.6121201133 1.0199977138 -0.9415030523 C4 -0.1639421000 3 C10_0 C -0.4084454213 0.7310749444 -0.9550102746 C3 -0.1193350000 2 C2_0 C 0.0088689560 0.5066316290 -0.8400401973 C3 0.4659746000 2 H0_0 H -0.1274195878 0.3829550217 -0.8847050221 H 0.3325750000 0 C0_0 C -0.1614496999 0.4515443517 -0.9536310683 C2 0.5043514000 1 H1_0 H -0.7795396191 1.0680476733 -0.9200108169 H 0.0677642000 0 H2_0 H -0.7644878183 1.0134933047 -0.9669760918 H 0.0677642000 0 H3_0 H -0.4023700036 1.1074072289 -0.9457803749 H 0.0677642000 0 H8_0 H -0.4571006270 0.7337455499 -0.9843827074 H 0.1201610000 0 C3_0 C 0.0956057138 0.3618962275 -0.8204566047 C3 -0.3694294000 2 C7_0 C 0.0669780909 0.6537376659 -0.8213755933 C3 -0.1393062000 2 N2_0 N -0.0691071133 0.3316422903 -0.9672432100 N -0.4826460000 1 N1_0 N 0.0515366230 0.2046443784 -0.8359153425 N 0.6580224000 2 C4_0 C 0.2267895897 0.3691759227 -0.7844024688 C3 -0.0094750000 2 C6_0 C 0.1977417429 0.6572005768 -0.7860481729 C3 -0.1201610000 2 H7_0 H 0.0154472308 0.7673800724 -0.8351589427 H 0.1201610000 0 O0_0 O -0.0722255632 0.1918564884 -0.8681431654 O1 -0.3770620000 2 O1_0 O 0.1327152709 0.0834245001 -0.8175022499 O1 -0.3770620000 2 C5_0 C 0.2760821517 0.5145995065 -0.7669028233 C3 -0.1201610000 2 H4_0 H 0.2837955618 0.2555876532 -0.7709018765 H 0.1201610000 0 H6_0 H 0.2392758814 0.7739989521 -0.7731793117 H 0.1201610000 0 H5_0 H 0.3731512269 0.5184069756 -0.7387812123 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 7.5229506463 _cell_length_b 20.7344246160 _cell_length_c 7.5819405332 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.4514438801 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8012062247 0.6621240625 0.2073812286 S2 -0.0456008000 3 C8_0 C -0.5917116406 0.6795133989 0.1353211976 C3 0.4517458000 2 C11_0 C -0.7666406226 0.5792294570 0.1974652700 C3 0.0995224000 2 N0_0 N -0.5192321738 0.7390568188 0.1070360663 N -0.5066723000 2 C9_0 C -0.4995038222 0.6221172525 0.1025230414 C3 -0.4854364000 2 C1_0 C -0.9080553378 0.5331738536 0.2463106358 C4 -0.1639421000 3 C10_0 C -0.6007416826 0.5659481211 0.1401533414 C3 -0.1193350000 2 C2_0 C -0.5817166161 0.8003559341 0.1312294133 C3 0.4659746000 2 H0_0 H -0.3918813345 0.7400183894 0.0590299870 H 0.3325750000 0 C0_0 C -0.3308474651 0.6213199951 0.0292663549 C2 0.5043514000 1 H1_0 H -0.8571739523 0.4837008082 0.2399463667 H 0.0677642000 0 H2_0 H -1.0251084803 0.5375186393 0.1552156494 H 0.0677642000 0 H3_0 H -0.9526657455 0.5423884804 0.3799567772 H 0.0677642000 0 H8_0 H -0.5509328412 0.5171271750 0.1254870831 H 0.1201610000 0 C3_0 C -0.4742121818 0.8546304074 0.0868801927 C3 -0.3694294000 2 C7_0 C -0.7499858700 0.8139978786 0.1984886910 C3 -0.1393062000 2 N2_0 N -0.1928313299 0.6210823544 -0.0368499851 N -0.4826460000 1 N1_0 N -0.3006782697 0.8482345233 0.0165429997 N 0.6580224000 2 C4_0 C -0.5360244360 0.9177847896 0.1104803538 C3 -0.0094750000 2 C6_0 C -0.8084982298 0.8766848132 0.2204898241 C3 -0.1201610000 2 H7_0 H -0.8376454917 0.7748337600 0.2340206928 H 0.1201610000 0 O0_0 O -0.2155377732 0.8977231949 -0.0193591426 O1 -0.3770620000 2 O1_0 O -0.2377213410 0.7924382661 -0.0085478497 O1 -0.3770620000 2 C5_0 C -0.7012290207 0.9292743533 0.1766652907 C3 -0.1201610000 2 H4_0 H -0.4480145973 0.9568969278 0.0756692588 H 0.1201610000 0 H6_0 H -0.9388851333 0.8843215634 0.2743196548 H 0.1201610000 0 H5_0 H -0.7472090187 0.9786024922 0.1934141687 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 3.8428417513 _cell_length_b 8.2890234119 _cell_length_c 36.5890895788 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.8692841817 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3677497128 0.9467783861 -0.1363572888 S2 -0.0456008000 3 C8_0 C -0.2304254866 1.1371924247 -0.1484965436 C3 0.4517458000 2 C11_0 C -0.4735051008 0.8947653227 -0.1810955042 C3 0.0995224000 2 N0_0 N -0.1241740090 1.2588762304 -0.1251717046 N -0.5066723000 2 C9_0 C -0.2647568375 1.1578712543 -0.1864053115 C3 -0.4854364000 2 C1_0 C -0.6085550823 0.7306263760 -0.1897920310 C4 -0.1639421000 3 C10_0 C -0.4056029004 1.0196451320 -0.2044519739 C3 -0.1193350000 2 C2_0 C 0.0038429628 1.2541111640 -0.0901666106 C3 0.4659746000 2 H0_0 H -0.1396911746 1.3758438242 -0.1349269238 H 0.3325750000 0 C0_0 C -0.1564092499 1.2993804312 -0.2043054804 C2 0.5043514000 1 H1_0 H -0.7620613215 0.6806475840 -0.1674404697 H 0.0677642000 0 H2_0 H -0.3960017888 0.6455616862 -0.1953075962 H 0.0677642000 0 H3_0 H -0.7755379937 0.7358850868 -0.2143108458 H 0.0677642000 0 H8_0 H -0.4495369546 1.0126861676 -0.2338323616 H 0.1201610000 0 C3_0 C 0.0849943524 1.4003484808 -0.0707299407 C3 -0.3694294000 2 C7_0 C 0.0689699588 1.1075291308 -0.0713511037 C3 -0.1393062000 2 N2_0 N -0.0610995258 1.4168522459 -0.2188559911 N -0.4826460000 1 N1_0 N 0.0335382532 1.5572577053 -0.0863010793 N 0.6580224000 2 C4_0 C 0.2171949540 1.3950526959 -0.0346887945 C3 -0.0094750000 2 C6_0 C 0.2015311152 1.1060027146 -0.0360695927 C3 -0.1201610000 2 H7_0 H 0.0215230039 0.9928342566 -0.0849830920 H 0.1201610000 0 O0_0 O -0.0942745871 1.5683530619 -0.1184195805 O1 -0.3770620000 2 O1_0 O 0.1121588884 1.6798711869 -0.0681132580 O1 -0.3770620000 2 C5_0 C 0.2737485072 1.2500613354 -0.0170644354 C3 -0.1201610000 2 H4_0 H 0.2684803674 1.5098688860 -0.0213189664 H 0.1201610000 0 H6_0 H 0.2494982108 0.9895872148 -0.0231014460 H 0.1201610000 0 H5_0 H 0.3712018138 1.2480108484 0.0110579280 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 7.5909120485 _cell_length_b 11.4604666200 _cell_length_c 14.3235734669 _cell_angle_alpha 86.9228597877 _cell_angle_beta 85.6918261172 _cell_angle_gamma 74.0655260500 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0964438499 0.7782774746 0.3685661045 S2 -0.0456008000 3 C8_0 C 0.1416376370 0.7899163616 0.2487784533 C3 0.4517458000 2 C11_0 C 0.2115347203 0.6245836139 0.3741200463 C3 0.0995224000 2 N0_0 N 0.0980944784 0.8942185697 0.1938092868 N -0.5066723000 2 C9_0 C 0.2414633993 0.6766601289 0.2144741632 C3 -0.4854364000 2 C1_0 C 0.2282424227 0.5550952931 0.4654865632 C4 -0.1639421000 3 C10_0 C 0.2807393457 0.5844768217 0.2870796252 C3 -0.1193350000 2 C2_0 C -0.0082244960 1.0090235977 0.2130290665 C3 0.4659746000 2 H0_0 H 0.1575712874 0.8899831911 0.1261947760 H 0.3325750000 0 C0_0 C 0.2971642237 0.6569037354 0.1192005571 C2 0.5043514000 1 H1_0 H 0.0935529155 0.5620620982 0.5020424614 H 0.0677642000 0 H2_0 H 0.3092136894 0.5895113123 0.5125554653 H 0.0677642000 0 H3_0 H 0.2968261593 0.4591886594 0.4534402818 H 0.0677642000 0 H8_0 H 0.3592290247 0.4913622991 0.2742905738 H 0.1201610000 0 C3_0 C -0.0188989671 1.1065192987 0.1446647501 C3 -0.3694294000 2 C7_0 C -0.1116886306 1.0385945498 0.2989034604 C3 -0.1393062000 2 N2_0 N 0.3430315791 0.6397348971 0.0399686627 N -0.4826460000 1 N1_0 N 0.0843188347 1.0915540891 0.0561630510 N 0.6580224000 2 C4_0 C -0.1300838008 1.2241553125 0.1625974963 C3 -0.0094750000 2 C6_0 C -0.2169099255 1.1557455999 0.3161677319 C3 -0.1201610000 2 H7_0 H -0.1122648430 0.9687237614 0.3532761859 H 0.1201610000 0 O0_0 O 0.0705178187 1.1809216418 0.0011502638 O1 -0.3770620000 2 O1_0 O 0.1888437277 0.9879353288 0.0355295602 O1 -0.3770620000 2 C5_0 C -0.2272247287 1.2494662293 0.2478594992 C3 -0.1201610000 2 H4_0 H -0.1380495148 1.2930846238 0.1067184149 H 0.1201610000 0 H6_0 H -0.2952438286 1.1744169539 0.3832090568 H 0.1201610000 0 H5_0 H -0.3129171052 1.3408730932 0.2613694059 H 0.1201610000 0 O1_1 O -0.0795117042 0.7507441051 0.5761817303 O1 -0.3770620000 2 N1_1 N -0.1976379302 0.8403909388 0.6077956234 N 0.6580224000 2 O0_1 O -0.2438217532 0.9396228662 0.5609282983 O1 -0.3770620000 2 C3_1 C -0.2822727024 0.8308701769 0.7000903699 C3 -0.3694294000 2 C2_1 C -0.4084294202 0.9321367688 0.7449681896 C3 0.4659746000 2 C4_1 C -0.2331698060 0.7162095077 0.7460473317 C3 -0.0094750000 2 N0_1 N -0.4571062182 1.0432798935 0.6989199468 N -0.5066723000 2 C7_1 C -0.4785694476 0.9103433037 0.8365268317 C3 -0.1393062000 2 C5_1 C -0.3055474637 0.6981571268 0.8353596263 C3 -0.1201610000 2 H4_1 H -0.1369577257 0.6429025465 0.7084008319 H 0.1201610000 0 C8_1 C -0.5631703154 1.1539538719 0.7282952180 C3 0.4517458000 2 H0_1 H -0.3994027041 1.0390742980 0.6307788906 H 0.3325750000 0 C6_1 C -0.4293142055 0.7964606756 0.8802176603 C3 -0.1201610000 2 H7_1 H -0.5790324068 0.9822721601 0.8734667010 H 0.1201610000 0 H5_1 H -0.2687844272 0.6089289698 0.8705348690 H 0.1201610000 0 S0_1 S -0.6435043295 1.1908151285 0.8417578332 S2 -0.0456008000 3 C9_1 C -0.6175977908 1.2562298592 0.6679783048 C3 -0.4854364000 2 H6_1 H -0.4911803706 0.7828343297 0.9496436203 H 0.1201610000 0 C11_1 C -0.7472402177 1.3414719382 0.8105067084 C3 0.0995224000 2 C0_1 C -0.5683506705 1.2531771422 0.5713823821 C2 0.5043514000 1 C10_1 C -0.7220086138 1.3617100254 0.7160509592 C3 -0.1193350000 2 C1_1 C -0.8430301174 1.4286861884 0.8838165264 C4 -0.1639421000 3 N2_1 N -0.5247505681 1.2505790417 0.4911599838 N -0.4826460000 1 H8_1 H -0.7761120575 1.4493277672 0.6806064283 H 0.1201610000 0 H1_1 H -0.9206758424 1.5134788159 0.8499854711 H 0.0677642000 0 H2_1 H -0.7447880840 1.4508523231 0.9280260575 H 0.0677642000 0 H3_1 H -0.9391066824 1.3923533860 0.9299593014 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_268 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3243616304 _cell_length_b 8.9443643304 _cell_length_c 9.0813483760 _cell_angle_alpha 87.1193349843 _cell_angle_beta 85.3201270371 _cell_angle_gamma 115.6521338715 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8465067307 0.7163713323 0.4816102401 S2 -0.0456008000 3 C8_0 C 0.9824146237 0.6677192282 0.5892257581 C3 0.4517458000 2 C11_0 C 1.0275360356 0.8685452622 0.3678413907 C3 0.0995224000 2 N0_0 N 0.9276115428 0.5502073941 0.7083966800 N -0.5066723000 2 C9_0 C 1.1635036616 0.7653900677 0.5345665031 C3 -0.4854364000 2 C1_0 C 0.9961154212 0.9686368255 0.2470052329 C4 -0.1639421000 3 C10_0 C 1.1861746228 0.8792394547 0.4093787567 C3 -0.1193350000 2 C2_0 C 0.7617921352 0.4574985272 0.7860654574 C3 0.4659746000 2 H0_0 H 1.0248141968 0.5237768229 0.7516420820 H 0.3325750000 0 C0_0 C 1.3061045649 0.7519353831 0.5980704859 C2 0.5043514000 1 H1_0 H 0.8836790001 0.9974709042 0.2799724678 H 0.0677642000 0 H2_0 H 0.9668979373 0.9038690974 0.1457745604 H 0.0677642000 0 H3_0 H 1.1162841841 1.0871636593 0.2188209071 H 0.0677642000 0 H8_0 H 1.3169803318 0.9698950857 0.3564116373 H 0.1201610000 0 C3_0 C 0.7373168387 0.3308538648 0.9010278973 C3 -0.3694294000 2 C7_0 C 0.6087853745 0.4803152837 0.7595585748 C3 -0.1393062000 2 N2_0 N 1.4247417876 0.7399084899 0.6502388245 N -0.4826460000 1 N1_0 N 0.8824611152 0.3006732745 0.9453781308 N 0.6580224000 2 C4_0 C 0.5668944358 0.2308070840 0.9777615392 C3 -0.0094750000 2 C6_0 C 0.4426372014 0.3817273045 0.8377165637 C3 -0.1201610000 2 H7_0 H 0.6192146025 0.5805659993 0.6806775727 H 0.1201610000 0 O0_0 O 1.0412507223 0.3938698292 0.8861496652 O1 -0.3770620000 2 O1_0 O 0.8520977506 0.1842938881 1.0414506248 O1 -0.3770620000 2 C5_0 C 0.4196185903 0.2540201010 0.9456508348 C3 -0.1201610000 2 H4_0 H 0.5566540620 0.1379772584 1.0646011373 H 0.1201610000 0 H6_0 H 0.3293873899 0.4070155310 0.8166367849 H 0.1201610000 0 H5_0 H 0.2881059687 0.1762446295 1.0054024898 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_269 _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 40.3446252880 _cell_length_b 3.8804445365 _cell_length_c 15.0842855312 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6112930299 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5888071473 0.9379935354 -0.9088458517 S2 -0.0456008000 3 C8_0 C -0.5983697497 1.0595194801 -1.0158234635 C3 0.4517458000 2 C11_0 C -0.5479264881 1.0751619302 -0.9193780674 C3 0.0995224000 2 N0_0 N -0.6278447346 1.0165025481 -1.0590572901 N -0.5066723000 2 C9_0 C -0.5706229418 1.2088230278 -1.0574104946 C3 -0.4854364000 2 C1_0 C -0.5243347341 1.0401594303 -0.8443605039 C4 -0.1639421000 3 C10_0 C -0.5422335528 1.2127117828 -1.0015760423 C3 -0.1193350000 2 C2_0 C -0.6573957972 0.8730337077 -1.0333543670 C3 0.4659746000 2 H0_0 H -0.6284655925 1.0926487427 -1.1250273933 H 0.3325750000 0 C0_0 C -0.5716828958 1.3432402538 -1.1439587272 C2 0.5043514000 1 H1_0 H -0.5003260436 1.1525419138 -0.8631644110 H 0.0677642000 0 H2_0 H -0.5203606810 0.7694399808 -0.8260044231 H 0.0677642000 0 H3_0 H -0.5338026914 1.1730194379 -0.7850988087 H 0.0677642000 0 H8_0 H -0.5183713562 1.3151868763 -1.0225642005 H 0.1201610000 0 C3_0 C -0.6836023680 0.8354401570 -1.0964802697 C3 -0.3694294000 2 C7_0 C -0.6639285989 0.7562055662 -0.9462505730 C3 -0.1393062000 2 N2_0 N -0.5733101767 1.4587882910 -1.2155884809 N -0.4826460000 1 N1_0 N -0.6808968830 0.9537958748 -1.1863660017 N 0.6580224000 2 C4_0 C -0.7139199948 0.6834139274 -1.0718222874 C3 -0.0094750000 2 C6_0 C -0.6939750423 0.6073459729 -0.9234493377 C3 -0.1201610000 2 H7_0 H -0.6455419836 0.7879316826 -0.8945045831 H 0.1201610000 0 O0_0 O -0.7045026198 0.9058497248 -1.2378795456 O1 -0.3770620000 2 O1_0 O -0.6548000427 1.1086100713 -1.2116694458 O1 -0.3770620000 2 C5_0 C -0.7192674616 0.5689019417 -0.9862721763 C3 -0.1201610000 2 H4_0 H -0.7328946377 0.6600949844 -1.1223475778 H 0.1201610000 0 H6_0 H -0.6977750108 0.5208033886 -0.8554662418 H 0.1201610000 0 H5_0 H -0.7428445670 0.4516160566 -0.9678532418 H 0.1201610000 0 H2_1 H -0.7503759142 0.6864650087 -0.7719331479 H 0.0677642000 0 C1_1 C -0.7739151174 0.5638674081 -0.7898066226 C4 -0.1639421000 3 C11_1 C -0.7977202703 0.5949637213 -0.7143090462 C3 0.0995224000 2 H1_1 H -0.7689974219 0.2931400696 -0.8065719527 H 0.0677642000 0 H3_1 H -0.7837826773 0.6900722699 -0.8492514268 H 0.0677642000 0 S0_1 S -0.8382633859 0.4488484160 -0.7240765932 S2 -0.0456008000 3 C10_1 C -0.7925179688 0.7335301413 -0.6321513569 C3 -0.1193350000 2 C8_1 C -0.8483592836 0.5664732188 -0.6168408690 C3 0.4517458000 2 C9_1 C -0.8209836988 0.7203496850 -0.5755527594 C3 -0.4854364000 2 H8_1 H -0.7691560362 0.8491980299 -0.6123164801 H 0.1201610000 0 N0_1 N -0.8780450408 0.5204925029 -0.5737816920 N -0.5066723000 2 C0_1 C -0.8224030484 0.8495904195 -0.4884936283 C2 0.5043514000 1 C2_1 C -0.9075072372 0.3797628637 -0.6003086921 C3 0.4659746000 2 H0_1 H -0.8793684986 0.6028459692 -0.5083741788 H 0.3325750000 0 N2_1 N -0.8242422144 0.9587444332 -0.4161730018 N -0.4826460000 1 C3_1 C -0.9347408854 0.3570890770 -0.5388870401 C3 -0.3694294000 2 C7_1 C -0.9130123428 0.2519060138 -0.6866758967 C3 -0.1393062000 2 N1_1 N -0.9329718143 0.4796487877 -0.4492311968 N 0.6580224000 2 C4_1 C -0.9651938258 0.2160450854 -0.5651250734 C3 -0.0094750000 2 C6_1 C -0.9431143428 0.1090207958 -0.7105653439 C3 -0.1201610000 2 H7_1 H -0.8936465003 0.2676297460 -0.7369740694 H 0.1201610000 0 O0_1 O -0.9572662329 0.4385377565 -0.3987185397 O1 -0.3770620000 2 O1_1 O -0.9068872818 0.6300932823 -0.4231101353 O1 -0.3770620000 2 C5_1 C -0.9695864118 0.0904331609 -0.6498249993 C3 -0.1201610000 2 H4_1 H -0.9851697687 0.2137159324 -0.5165238077 H 0.1201610000 0 H6_1 H -0.9459790732 0.0137160675 -0.7780074052 H 0.1201610000 0 H5_1 H -0.9933319105 -0.0201571805 -0.6683515859 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_270 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.5351937278 _cell_length_b 9.4565754960 _cell_length_c 14.3442784173 _cell_angle_alpha 102.1572388384 _cell_angle_beta 78.2192482136 _cell_angle_gamma 79.0602168289 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7699354864 0.5072531858 0.4391537458 S2 -0.0456008000 3 C8_0 C 0.9236344548 0.4972776810 0.3477584778 C3 0.4517458000 2 C11_0 C 0.6690743872 0.6662392462 0.4190880881 C3 0.0995224000 2 N0_0 N 1.0548974966 0.3919418403 0.3202751901 N -0.5066723000 2 C9_0 C 0.8949604827 0.6136579574 0.3022851064 C3 -0.4854364000 2 C1_0 C 0.5198438759 0.7441901320 0.4843123608 C4 -0.1639421000 3 C10_0 C 0.7496860232 0.7080565592 0.3438454504 C3 -0.1193350000 2 C2_0 C 1.1056681899 0.2781632101 0.3593113914 C3 0.4659746000 2 H0_0 H 1.1331872371 0.3953308592 0.2594151011 H 0.3325750000 0 C0_0 C 0.9994182737 0.6387079403 0.2265907211 C2 0.5043514000 1 H1_0 H 0.5227025701 0.7799913305 0.5616034980 H 0.0677642000 0 H2_0 H 0.4399111409 0.6746194584 0.4820607897 H 0.0677642000 0 H3_0 H 0.4784149904 0.8444241837 0.4616313989 H 0.0677642000 0 H8_0 H 0.7102272732 0.8079315321 0.3211228643 H 0.1201610000 0 C3_0 C 1.2458837789 0.1751991494 0.3110685185 C3 -0.3694294000 2 C7_0 C 1.0263079166 0.2554544435 0.4474158249 C3 -0.1393062000 2 N2_0 N 1.0849744559 0.6624547505 0.1641692371 N -0.4826460000 1 N1_0 N 1.3392551129 0.1873201437 0.2227936764 N 0.6580224000 2 C4_0 C 1.2984559324 0.0558856994 0.3492184560 C3 -0.0094750000 2 C6_0 C 1.0813828727 0.1389467180 0.4843552127 C3 -0.1201610000 2 H7_0 H 0.9215900883 0.3322006275 0.4894396545 H 0.1201610000 0 O0_0 O 1.3019152251 0.2982417205 0.1883995544 O1 -0.3770620000 2 O1_0 O 1.4554012701 0.0894292074 0.1807688751 O1 -0.3770620000 2 C5_0 C 1.2170231361 0.0365857367 0.4349073239 C3 -0.1201610000 2 H4_0 H 1.4057693149 -0.0181495790 0.3094982764 H 0.1201610000 0 H6_0 H 1.0179646368 0.1280359160 0.5536939461 H 0.1201610000 0 H5_0 H 1.2578138495 -0.0547117131 0.4651264294 H 0.1201610000 0 O1_1 O 0.4756235876 0.4205867162 0.3320192003 O1 -0.3770620000 2 N1_1 N 0.4197337059 0.5279884990 0.3002918580 N 0.6580224000 2 O0_1 O 0.2967515331 0.6132354793 0.3454020198 O1 -0.3770620000 2 C3_1 C 0.4996963291 0.5512894970 0.2111120179 C3 -0.3694294000 2 C2_1 C 0.6419612912 0.4583662115 0.1552559644 C3 0.4659746000 2 C4_1 C 0.4306252470 0.6710402341 0.1795381458 C3 -0.0094750000 2 N0_1 N 0.7119728041 0.3448956002 0.1880373503 N -0.5066723000 2 C7_1 C 0.7035201037 0.4891583139 0.0657647150 C3 -0.1393062000 2 C5_1 C 0.4970496432 0.7008284536 0.0933011911 C3 -0.1201610000 2 H4_1 H 0.3223769279 0.7366245148 0.2242403128 H 0.1201610000 0 C8_1 C 0.8499167675 0.2497502149 0.1515146364 C3 0.4517458000 2 H0_1 H 0.6459103226 0.3327193919 0.2512690664 H 0.3325750000 0 C6_1 C 0.6329308431 0.6068104179 0.0355675077 C3 -0.1201610000 2 H7_1 H 0.8054274817 0.4164991627 0.0159834448 H 0.1201610000 0 H5_1 H 0.4431112288 0.7942907864 0.0697411282 H 0.1201610000 0 S0_1 S 0.9929074254 0.2631632833 0.0602875226 S2 -0.0456008000 3 C9_1 C 0.8965155119 0.1256740411 0.1868049137 C3 -0.4854364000 2 H6_1 H 0.6829932507 0.6234943350 -0.0354377808 H 0.1201610000 0 C11_1 C 1.1116894435 0.1034577319 0.0666588117 C3 0.0995224000 2 C0_1 C 0.8042863854 0.0850698354 0.2613773171 C2 0.5043514000 1 C10_1 C 1.0447724907 0.0436870468 0.1374285654 C3 -0.1193350000 2 C1_1 C 1.2623856123 0.0478423143 -0.0020303556 C4 -0.1639421000 3 N2_1 N 0.7273051803 0.0512416849 0.3233059412 N -0.4826460000 1 H8_1 H 1.0959394802 -0.0593900612 0.1525205503 H 0.1201610000 0 H1_1 H 1.2997465258 -0.0732762769 -0.0145879987 H 0.0677642000 0 H2_1 H 1.2648524850 0.0704065870 -0.0742021257 H 0.0677642000 0 H3_1 H 1.3439096611 0.0989532854 0.0275107887 H 0.0677642000 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 3.9198598110 _cell_length_b 39.9264944422 _cell_length_c 15.2710735230 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.0953658868 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0666594652 0.4582618901 0.5637841062 S2 -0.0456008000 3 C8_0 C -0.0565995530 0.4682128865 0.6648507486 C3 0.4517458000 2 C11_0 C 0.0623896161 0.4154816437 0.5834708244 C3 0.0995224000 2 N0_0 N -0.1278501088 0.5013803360 0.6803966644 N -0.5066723000 2 C9_0 C -0.0942441452 0.4390309822 0.7132756482 C3 -0.4854364000 2 C1_0 C 0.1396940317 0.3910348401 0.5151952156 C4 -0.1639421000 3 C10_0 C -0.0233504272 0.4093885495 0.6658977584 C3 -0.1193350000 2 C2_0 C -0.0775631756 0.5194314040 0.7575757485 C3 0.4659746000 2 H0_0 H -0.2448336286 0.5156653915 0.6282762356 H 0.3325750000 0 C0_0 C -0.2174683116 0.4379104292 0.7956074877 C2 0.5043514000 1 H1_0 H 0.4036828383 0.3940285361 0.5001461414 H 0.0677642000 0 H2_0 H -0.0344155523 0.3944262014 0.4527962204 H 0.0677642000 0 H3_0 H 0.1125587171 0.3654282721 0.5392094079 H 0.0677642000 0 H8_0 H -0.0445019585 0.3842437827 0.6920895383 H 0.1201610000 0 C3_0 C -0.2163446971 0.5525580989 0.7611232370 C3 -0.3694294000 2 C7_0 C 0.1148727690 0.5068607576 0.8358154234 C3 -0.1393062000 2 N2_0 N -0.3242775917 0.4364906320 0.8633917059 N -0.4826460000 1 N1_0 N -0.4182297324 0.5679631038 0.6864319171 N 0.6580224000 2 C4_0 C -0.1656662771 0.5712478545 0.8399694825 C3 -0.0094750000 2 C6_0 C 0.1570833458 0.5255954843 0.9126974051 C3 -0.1201610000 2 H7_0 H 0.2351105334 0.4823280259 0.8350816531 H 0.1201610000 0 O0_0 O -0.4575607137 0.5529245455 0.6123201568 O1 -0.3770620000 2 O1_0 O -0.5564288012 0.5956076379 0.6952298845 O1 -0.3770620000 2 C5_0 C 0.0161910862 0.5578556370 0.9157577127 C3 -0.1201610000 2 H4_0 H -0.2758791470 0.5962586076 0.8388558511 H 0.1201610000 0 H6_0 H 0.3052860188 0.5153407031 0.9723317003 H 0.1201610000 0 H5_0 H 0.0538947961 0.5718281767 0.9774836765 H 0.1201610000 0 H8_1 H 0.5198591470 0.3727749278 0.8114988570 H 0.1201610000 0 C10_1 C 0.4180234969 0.3491925579 0.8321814953 C3 -0.1193350000 2 C9_1 C 0.3671231726 0.3202702956 0.7767126298 C3 -0.4854364000 2 C11_1 C 0.3292646762 0.3443092792 0.9146838939 C3 0.0995224000 2 C0_1 C 0.4481694242 0.3187649155 0.6898940085 C2 0.5043514000 1 C8_1 C 0.2329077630 0.2930524118 0.8192104749 C3 0.4517458000 2 S0_1 S 0.1829760716 0.3037419335 0.9261829521 S2 -0.0456008000 3 C1_1 C 0.3451852800 0.3685743793 0.9892909577 C4 -0.1639421000 3 N2_1 N 0.5208858705 0.3175571175 0.6180981591 N -0.4826460000 1 N0_1 N 0.1485431461 0.2630559694 0.7781160696 N -0.5066723000 2 H1_1 H 0.4326839181 0.3929349968 0.9677562268 H 0.0677642000 0 H2_1 H 0.0909314743 0.3717787786 1.0104946271 H 0.0677642000 0 H3_1 H 0.5216449172 0.3599276568 1.0472679431 H 0.0677642000 0 C2_1 C 0.0124534330 0.2342189026 0.8076667510 C3 0.4659746000 2 H0_1 H 0.1789269304 0.2611543304 0.7118989929 H 0.3325750000 0 C3_1 C -0.0673201576 0.2064522158 0.7485529208 C3 -0.3694294000 2 C7_1 C -0.0545955124 0.2298494698 0.8955098287 C3 -0.1393062000 2 N1_1 N 0.0040954711 0.2066898904 0.6590651378 N 0.6580224000 2 C4_1 C -0.2137008868 0.1769787337 0.7774006937 C3 -0.0094750000 2 C6_1 C -0.1999372124 0.2006838357 0.9224891298 C3 -0.1201610000 2 H7_1 H 0.0105123829 0.2494180508 0.9445022240 H 0.1201610000 0 O0_1 O 0.1273847851 0.2328751502 0.6284223914 O1 -0.3770620000 2 O1_1 O -0.0525400042 0.1809260405 0.6129618765 O1 -0.3770620000 2 C5_1 C -0.2835864618 0.1740847752 0.8631393797 C3 -0.1201610000 2 H4_1 H -0.2697387733 0.1566619899 0.7301729241 H 0.1201610000 0 H6_1 H -0.2500671051 0.1984687965 0.9907038138 H 0.1201610000 0 H5_1 H -0.4017938966 0.1513278787 0.8839467766 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 7.2536106500 _cell_length_b 3.9501601531 _cell_length_c 82.1198587231 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.2836111541 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0026399780 0.1870794705 0.1700624137 S2 -0.0456008000 3 C8_0 C -1.2175170331 0.0335559056 0.1749143330 C3 0.4517458000 2 C11_0 C -1.0256832198 0.0576430696 0.1498793298 C3 0.0995224000 2 N0_0 N -1.3033345046 0.0563088192 0.1895639025 N -0.5066723000 2 C9_0 C -1.3018018912 -0.1216683929 0.1612794930 C3 -0.4854364000 2 C1_0 C -0.8773932505 0.1236966214 0.1380240969 C4 -0.1639421000 3 C10_0 C -1.1907363095 -0.1030563628 0.1471851831 C3 -0.1193350000 2 C2_0 C -1.2501340919 0.1941908066 0.2042315417 C3 0.4659746000 2 H0_0 H -1.4358467757 -0.0423639638 0.1900369469 H 0.3325750000 0 C0_0 C -1.4739954020 -0.2843028225 0.1619707235 C2 0.5043514000 1 H1_0 H -0.7465806083 0.0101274725 0.1422128924 H 0.0677642000 0 H2_0 H -0.8528439728 0.3957064972 0.1364151621 H 0.0677642000 0 H3_0 H -0.9173477350 0.0142161991 0.1261856285 H 0.0677642000 0 H8_0 H -1.2319025658 -0.2112623759 0.1354790448 H 0.1201610000 0 C3_0 C -1.3735354540 0.1848226249 0.2176580825 C3 -0.3694294000 2 C7_0 C -1.0767062425 0.3488792581 0.2071081153 C3 -0.1393062000 2 N2_0 N -1.6160684350 -0.4235359999 0.1628944636 N -0.4826460000 1 N1_0 N -1.5509764689 0.0248228695 0.2166596530 N 0.6580224000 2 C4_0 C -1.3222120167 0.3269122258 0.2327786731 C3 -0.0094750000 2 C6_0 C -1.0292055202 0.4888230121 0.2220869327 C3 -0.1201610000 2 H7_0 H -0.9764194468 0.3597632192 0.1974782900 H 0.1201610000 0 O0_0 O -1.6478227798 0.0141715113 0.2290170486 O1 -0.3770620000 2 O1_0 O -1.6062374778 -0.1072197191 0.2033368202 O1 -0.3770620000 2 C5_0 C -1.1522903082 0.4792858359 0.2350534103 C3 -0.1201610000 2 H4_0 H -1.4195938800 0.3141449698 0.2426237124 H 0.1201610000 0 H6_0 H -0.8948203010 0.6096922240 0.2236487646 H 0.1201610000 0 H5_0 H -1.1156975288 0.5908842961 0.2468050059 H 0.1201610000 0 H4_1 H -1.2198710480 0.3363873848 0.1173184565 H 0.1201610000 0 C4_1 C -1.3229730879 0.3276376541 0.1075080412 C3 -0.0094750000 2 C3_1 C -1.2770420045 0.4707539339 0.0924566086 C3 -0.3694294000 2 C5_1 C -1.4931130444 0.1797300982 0.1096426098 C3 -0.1201610000 2 N1_1 N -1.0992751332 0.6282817263 0.0916657817 N 0.6580224000 2 C2_1 C -1.4057410949 0.4646523309 0.0789273327 C3 0.4659746000 2 C6_1 C -1.6212563668 0.1731674244 0.0965546323 C3 -0.1201610000 2 H5_1 H -1.5271762829 0.0696008389 0.1213458228 H 0.1201610000 0 O0_1 O -0.9975678032 0.6349379668 0.1041086909 O1 -0.3770620000 2 O1_1 O -1.0489561245 0.7621965798 0.0784325926 O1 -0.3770620000 2 N0_1 N -1.3575490654 0.6025073759 0.0643245161 N -0.5066723000 2 C7_1 C -1.5787709143 0.3123873051 0.0816281367 C3 -0.1393062000 2 H6_1 H -1.7555301126 0.0544784188 0.0979885525 H 0.1201610000 0 C8_1 C -1.4483633436 0.6247644835 0.0495568702 C3 0.4517458000 2 H0_1 H -1.2244593023 0.6994974982 0.0649488059 H 0.3325750000 0 H7_1 H -1.6828578269 0.3034536926 0.0719026895 H 0.1201610000 0 S0_1 S -1.6661511839 0.4756615371 0.0445173899 S2 -0.0456008000 3 C9_1 C -1.3678494761 0.7752355110 0.0359527947 C3 -0.4854364000 2 C11_1 C -1.6494011811 0.6007750526 0.0242952341 C3 0.0995224000 2 C0_1 C -1.1946681329 0.9355759193 0.0366662336 C2 0.5043514000 1 C10_1 C -1.4838445083 0.7554805900 0.0217296319 C3 -0.1193350000 2 C1_1 C -1.8029196635 0.5382783665 0.0123067653 C4 -0.1639421000 3 N2_1 N -1.0521009776 1.0749070169 0.0374663369 N -0.4826460000 1 H8_1 H -1.4437002366 0.8543646295 0.0099799493 H 0.1201610000 0 H1_1 H -1.8350565410 0.2674665700 0.0111859641 H 0.0677642000 0 H2_1 H -1.7645261419 0.6338926812 0.0002953524 H 0.0677642000 0 H3_1 H -1.9300006045 0.6651592836 0.0159890009 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_273 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.8786238530 _cell_length_b 13.9963852430 _cell_length_c 7.2337969378 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.4573328282 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0076955805 0.2211562079 -0.9825140348 S2 -0.0456008000 3 C8_0 C 0.0834342142 0.1429245219 -1.1179308272 C3 0.4517458000 2 C11_0 C -0.1285599513 0.1618557554 -1.0275710049 C3 0.0995224000 2 N0_0 N 0.2004752721 0.1423891808 -1.1356056909 N -0.5066723000 2 C9_0 C 0.0210217845 0.0730277047 -1.1957208598 C3 -0.4854364000 2 C1_0 C -0.2439613185 0.1947620759 -0.9372691437 C4 -0.1639421000 3 C10_0 C -0.0994728308 0.0848527314 -1.1425279119 C3 -0.1193350000 2 C2_0 C 0.2758176633 0.2164103401 -1.1348478048 C3 0.4659746000 2 H0_0 H 0.2422304577 0.0775496112 -1.1599169767 H 0.3325750000 0 C0_0 C 0.0760966432 0.0008738135 -1.3135731914 C2 0.5043514000 1 H1_0 H -0.3097253145 0.1598294818 -1.0037532353 H 0.0677642000 0 H2_0 H -0.2527030024 0.2727831613 -0.9460101711 H 0.0677642000 0 H3_0 H -0.2593024770 0.1747303806 -0.7880434036 H 0.0677642000 0 H8_0 H -0.1620011135 0.0385340713 -1.1909862380 H 0.1201610000 0 C3_0 C 0.3955022305 0.1980045427 -1.1475229272 C3 -0.3694294000 2 C7_0 C 0.2414066124 0.3132759192 -1.1266719738 C3 -0.1393062000 2 N2_0 N 0.1263738829 -0.0573310183 -1.4105150774 N -0.4826460000 1 N1_0 N 0.4426875004 0.1034934532 -1.1682443155 N 0.6580224000 2 C4_0 C 0.4732159373 0.2735269053 -1.1463929206 C3 -0.0094750000 2 C6_0 C 0.3198625928 0.3865513172 -1.1283589783 C3 -0.1201610000 2 H7_0 H 0.1515993789 0.3304257512 -1.1226158618 H 0.1201610000 0 O0_0 O 0.3762504732 0.0329659537 -1.1741833244 O1 -0.3770620000 2 O1_0 O 0.5478173813 0.0924266544 -1.1830185433 O1 -0.3770620000 2 C5_0 C 0.4366735357 0.3672332631 -1.1365820363 C3 -0.1201610000 2 H4_0 H 0.5629175633 0.2554234008 -1.1557699675 H 0.1201610000 0 H6_0 H 0.2903890769 0.4603974369 -1.1227581710 H 0.1201610000 0 H5_0 H 0.4979736588 0.4252328170 -1.1410118933 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_274 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.5895061111 _cell_length_b 3.8842377663 _cell_length_c 15.1405801190 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.8288642295 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0446216757 0.5658294154 0.9525824329 S2 -0.0456008000 3 C8_0 C 0.0491801986 0.4413236419 1.0635975532 C3 0.4517458000 2 C11_0 C 0.0240563873 0.4298679500 0.9420805126 C3 0.0995224000 2 N0_0 N 0.0638678727 0.4812400241 1.1218536840 N -0.5066723000 2 C9_0 C 0.0351600359 0.2916514134 1.0905659316 C3 -0.4854364000 2 C1_0 C 0.0123308844 0.4678074864 0.8557288994 C4 -0.1639421000 3 C10_0 C 0.0210253944 0.2903291900 1.0206726451 C3 -0.1193350000 2 C2_0 C 0.0788006456 0.6245772884 1.1124104502 C3 0.4659746000 2 H0_0 H 0.0639613207 0.4017025541 1.1874431707 H 0.3325750000 0 C0_0 C 0.0355675530 0.1546132499 1.1769283256 C2 0.5043514000 1 H1_0 H 0.0171421911 0.3366149013 0.8012005836 H 0.0677642000 0 H2_0 H 0.0103889825 0.7389020660 0.8360641698 H 0.0677642000 0 H3_0 H 0.0002506037 0.3553618687 0.8622527008 H 0.0677642000 0 H8_0 H 0.0089900374 0.1885437435 1.0292421271 H 0.1201610000 0 C3_0 C 0.0916850742 0.6587141804 1.1892588681 C3 -0.3694294000 2 C7_0 C 0.0824467480 0.7448341694 1.0298256827 C3 -0.1393062000 2 N2_0 N 0.0363648984 0.0371795763 1.2488452549 N -0.4826460000 1 N1_0 N 0.0897922070 0.5446564245 1.2770972006 N 0.6580224000 2 C4_0 C 0.1071213665 0.8049320421 1.1813032272 C3 -0.0094750000 2 C6_0 C 0.0976799292 0.8916693344 1.0238064343 C3 -0.1201610000 2 H7_0 H 0.0733870731 0.7175234114 0.9685884544 H 0.1201610000 0 O0_0 O 0.0767227778 0.3844277805 1.2876761990 O1 -0.3770620000 2 O1_0 O 0.1011582635 0.6029555649 1.3415735960 O1 -0.3770620000 2 C5_0 C 0.1101935695 0.9225000591 1.0996734582 C3 -0.1201610000 2 H4_0 H 0.1164920375 0.8177750519 1.2416279154 H 0.1201610000 0 H6_0 H 0.0998472978 0.9816238599 0.9586195390 H 0.1201610000 0 H5_0 H 0.1222024721 1.0352882935 1.0943542393 H 0.1201610000 0 H1_1 H 0.1260621845 0.5934792214 0.9362050067 H 0.0677642000 0 C1_1 C 0.1382980253 0.4891616138 0.9648422312 C4 -0.1639421000 3 C11_1 C 0.1499927386 0.5420689349 0.9005728323 C3 0.0995224000 2 H2_1 H 0.1368191882 0.2143422930 0.9785879889 H 0.0677642000 0 H3_1 H 0.1429051552 0.6153041252 1.0292347642 H 0.0677642000 0 S0_1 S 0.1706763393 0.4164958035 0.9280185963 S2 -0.0456008000 3 C10_1 C 0.1468704697 0.6864751403 0.8169814321 C3 -0.1193350000 2 C8_1 C 0.1752387932 0.5522699106 0.8262627921 C3 0.4517458000 2 C9_1 C 0.1610994146 0.6984595995 0.7737340279 C3 -0.4854364000 2 H8_1 H 0.1347213419 0.7845547745 0.7868289590 H 0.1201610000 0 N0_1 N 0.1900333976 0.5173771660 0.7957162811 N -0.5066723000 2 C0_1 C 0.1614149427 0.8456792347 0.6891022737 C2 0.5043514000 1 C2_1 C 0.2049253196 0.3756908837 0.8342832676 C3 0.4659746000 2 H0_1 H 0.1901417234 0.5884764629 0.7297756342 H 0.3325750000 0 N2_1 N 0.1620078654 0.9735107663 0.6195777223 N -0.4826460000 1 C3_1 C 0.2178576406 0.3255787078 0.7820866070 C3 -0.3694294000 2 C7_1 C 0.2084421025 0.2726941523 0.9250403062 C3 -0.1393062000 2 N1_1 N 0.2163089405 0.4329563248 0.6904240790 N 0.6580224000 2 C4_1 C 0.2330037097 0.1708600969 0.8200935955 C3 -0.0094750000 2 C6_1 C 0.2234607031 0.1215392740 0.9610607166 C3 -0.1201610000 2 H7_1 H 0.1995218990 0.3197004866 0.9694558557 H 0.1201610000 0 O0_1 O 0.2279005019 0.3720968377 0.6485324349 O1 -0.3770620000 2 O1_1 O 0.2033276524 0.5915037332 0.6538102636 O1 -0.3770620000 2 C5_1 C 0.2358415470 0.0669094517 0.9085235388 C3 -0.1201610000 2 H4_1 H 0.2424294021 0.1368406929 0.7780542669 H 0.1201610000 0 H6_1 H 0.2255563855 0.0475624373 1.0314929608 H 0.1201610000 0 H5_1 H 0.2476709690 -0.0513049473 0.9365486243 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_275 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.7970901706 _cell_length_b 3.8502317799 _cell_length_c 30.2745402099 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.3125235752 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3224820333 0.0234288193 0.0156387684 S2 -0.0456008000 3 C8_0 C -0.3022875681 0.1525866006 0.0755738002 C3 0.4517458000 2 C11_0 C -0.4050891641 0.1359627992 -0.0062035269 C3 0.0995224000 2 N0_0 N -0.2418945400 0.1323405641 0.1166609216 N -0.5066723000 2 C9_0 C -0.3581027590 0.2843539747 0.0780721975 C3 -0.4854364000 2 C1_0 C -0.4538021161 0.0895903285 -0.0594608886 C4 -0.1639421000 3 C10_0 C -0.4159263656 0.2685065660 0.0313296758 C3 -0.1193350000 2 C2_0 C -0.1822471921 0.0037966909 0.1235804768 C3 0.4659746000 2 H0_0 H -0.2394576264 0.2180475422 0.1499851021 H 0.3325750000 0 C0_0 C -0.3558796083 0.4250010450 0.1216909965 C2 0.5043514000 1 H1_0 H -0.5023196679 0.1852974117 -0.0656111195 H 0.0677642000 0 H2_0 H -0.4589288256 -0.1839232628 -0.0708218100 H 0.0677642000 0 H3_0 H -0.4385577730 0.2316821330 -0.0839496873 H 0.0677642000 0 H8_0 H -0.4640747899 0.3523727784 0.0263084136 H 0.1201610000 0 C3_0 C -0.1277933092 -0.0078558275 0.1727307835 C3 -0.3694294000 2 C7_0 C -0.1706440007 -0.1237625801 0.0845080509 C3 -0.1393062000 2 N2_0 N -0.3533371312 0.5492069919 0.1578725265 N -0.4826460000 1 N1_0 N -0.1323757981 0.1153576718 0.2157647460 N 0.6580224000 2 C4_0 C -0.0662850255 -0.1404298174 0.1807313841 C3 -0.0094750000 2 C6_0 C -0.1096464193 -0.2542805272 0.0932570774 C3 -0.1201610000 2 H7_0 H -0.2097667465 -0.1181196018 0.0464108659 H 0.1201610000 0 O0_0 O -0.0841128867 0.0794963753 0.2576489003 O1 -0.3770620000 2 O1_0 O -0.1850528549 0.2610188516 0.2106516370 O1 -0.3770620000 2 C5_0 C -0.0569004938 -0.2625695066 0.1415886497 C3 -0.1201610000 2 H4_0 H -0.0262127769 -0.1433775328 0.2184305952 H 0.1201610000 0 H6_0 H -0.1032839175 -0.3515478543 0.0619047521 H 0.1201610000 0 H5_0 H -0.0086876845 -0.3619268505 0.1487567397 H 0.1201610000 0 N2_1 N -0.3544530296 -0.3093624837 -0.0884427344 N -0.4826460000 1 C0_1 C -0.3579657697 -0.3945181102 -0.1267351893 C2 0.5043514000 1 C9_1 C -0.3604460854 -0.4962900604 -0.1721840477 C3 -0.4854364000 2 C8_1 C -0.3058240482 -0.6400989008 -0.1752905608 C3 0.4517458000 2 C10_1 C -0.4166628941 -0.4619467657 -0.2196836397 C3 -0.1193350000 2 S0_1 S -0.3253387292 -0.7242743252 -0.2365331824 S2 -0.0456008000 3 N0_1 N -0.2469987248 -0.7013994371 -0.1339637299 N -0.5066723000 2 C11_1 C -0.4057781358 -0.5739210182 -0.2581890966 C3 0.0995224000 2 H8_1 H -0.4633765801 -0.3526259922 -0.2248787613 H 0.1201610000 0 C2_1 C -0.1885219515 -0.8401464976 -0.1281880797 C3 0.4659746000 2 H0_1 H -0.2443967388 -0.6347636669 -0.0998756461 H 0.3325750000 0 C1_1 C -0.4524893468 -0.5706463598 -0.3123783767 C4 -0.1639421000 3 C3_1 C -0.1342312439 -0.8783692405 -0.0793062273 C3 -0.3694294000 2 C7_1 C -0.1778427696 -0.9497394521 -0.1684759547 C3 -0.1393062000 2 H1_1 H -0.4988780848 -0.4457864729 -0.3183881551 H 0.0677642000 0 H2_1 H -0.4638315170 -0.8337353536 -0.3280998633 H 0.0677642000 0 H3_1 H -0.4315636440 -0.4266633866 -0.3331698147 H 0.0677642000 0 N1_1 N -0.1365374744 -0.7581123013 -0.0352060715 N 0.6580224000 2 C4_1 C -0.0745283032 -1.0273857068 -0.0727533806 C3 -0.0094750000 2 C6_1 C -0.1183170846 -1.0927279146 -0.1611281148 C3 -0.1201610000 2 H7_1 H -0.2163236865 -0.9187651473 -0.2064834127 H 0.1201610000 0 O0_1 O -0.0865093498 -0.7868900658 0.0058288683 O1 -0.3770620000 2 O1_1 O -0.1890084986 -0.6196760241 -0.0387524839 O1 -0.3770620000 2 C5_1 C -0.0662424475 -1.1348350358 -0.1130084332 C3 -0.1201610000 2 H4_1 H -0.0347800083 -1.0550782963 -0.0352468508 H 0.1201610000 0 H6_1 H -0.1123549962 -1.1717250905 -0.1933916990 H 0.1201610000 0 H5_1 H -0.0193743398 -1.2473541433 -0.1069424052 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_276 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4543711889 _cell_length_b 11.3779468266 _cell_length_c 13.5617128582 _cell_angle_alpha 105.9758362057 _cell_angle_beta 83.9631824137 _cell_angle_gamma 108.1160370811 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.0004806664 0.2788876662 0.8197175232 S2 -0.0456008000 3 C8_0 C 1.2026726892 0.3673903692 0.8529143398 C3 0.4517458000 2 C11_0 C 1.0387186576 0.1342886015 0.8092597534 C3 0.0995224000 2 N0_0 N 1.2699567262 0.4970141910 0.8700986665 N -0.5066723000 2 C9_0 C 1.2962660611 0.2857740535 0.8558423378 C3 -0.4854364000 2 C1_0 C 0.9023802067 0.0121074508 0.7778658987 C4 -0.1639421000 3 C10_0 C 1.2004840351 0.1539031340 0.8313154676 C3 -0.1193350000 2 C2_0 C 1.1995481289 0.5943407820 0.8866581757 C3 0.4659746000 2 H0_0 H 1.3983255827 0.5326173667 0.8767198918 H 0.3325750000 0 C0_0 C 1.4675040780 0.3315864750 0.8768870909 C2 0.5043514000 1 H1_0 H 0.7889200097 0.0128329428 0.8255265940 H 0.0677642000 0 H2_0 H 0.9417542363 -0.0684735209 0.7848128026 H 0.0677642000 0 H3_0 H 0.8709698734 -0.0066934653 0.6971426550 H 0.0677642000 0 H8_0 H 1.2519049818 0.0770710777 0.8305345612 H 0.1201610000 0 C3_0 C 1.3036665962 0.7246478246 0.9089389256 C3 -0.3694294000 2 C7_0 C 1.0262625693 0.5742708494 0.8839513075 C3 -0.1393062000 2 N2_0 N 1.6107144111 0.3712642880 0.8921961290 N -0.4826460000 1 N1_0 N 1.4820028188 0.7584877817 0.9113192915 N 0.6580224000 2 C4_0 C 1.2341007055 0.8263774526 0.9291840581 C3 -0.0094750000 2 C6_0 C 0.9603754614 0.6757895821 0.9020971468 C3 -0.1201610000 2 H7_0 H 0.9399068357 0.4781124511 0.8690993002 H 0.1201610000 0 O0_0 O 1.5523012957 0.6707703434 0.8882963361 O1 -0.3770620000 2 O1_0 O 1.5650561637 0.8735381175 0.9347942140 O1 -0.3770620000 2 C5_0 C 1.0639892178 0.8027475778 0.9254428335 C3 -0.1201610000 2 H4_0 H 1.3185089364 0.9232750608 0.9477181101 H 0.1201610000 0 H6_0 H 0.8261394193 0.6562532190 0.8986012613 H 0.1201610000 0 H5_0 H 1.0104440531 0.8817529767 0.9410424127 H 0.1201610000 0 H3_1 H 0.6895520771 0.2376593113 0.7112601394 H 0.0677642000 0 C1_1 C 0.6503024623 0.1967371323 0.6311620279 C4 -0.1639421000 3 C11_1 C 0.5059598283 0.2351794820 0.6118226209 C3 0.0995224000 2 H1_1 H 0.7580217530 0.2276660881 0.5819360181 H 0.0677642000 0 H2_1 H 0.6166865682 0.0921007085 0.6141250931 H 0.0677642000 0 S0_1 S 0.5196661344 0.3962989909 0.6370983267 S2 -0.0456008000 3 C10_1 C 0.3536585329 0.1593859158 0.5740038445 C3 -0.1193350000 2 C8_1 C 0.3187490664 0.3633266497 0.5983321014 C3 0.4517458000 2 C9_1 C 0.2460044626 0.2306441211 0.5648616096 C3 -0.4854364000 2 H8_1 H 0.3150624271 0.0552770731 0.5532649158 H 0.1201610000 0 N0_1 N 0.2342367241 0.4501783297 0.6035918014 N -0.5066723000 2 C0_1 C 0.0853659158 0.1743167738 0.5244857174 C2 0.5043514000 1 C2_1 C 0.2859518507 0.5811131451 0.6277043336 C3 0.4659746000 2 H0_1 H 0.1072468072 0.4144978296 0.5918646082 H 0.3325750000 0 N2_1 N -0.0470492943 0.1260123339 0.4890815244 N -0.4826460000 1 C3_1 C 0.1674073333 0.6514955954 0.6407349409 C3 -0.3694294000 2 C7_1 C 0.4551505630 0.6535254981 0.6410511632 C3 -0.1393062000 2 N1_1 N -0.0085295011 0.5906023814 0.6310216958 N 0.6580224000 2 C4_1 C 0.2196980117 0.7857868562 0.6648489882 C3 -0.0094750000 2 C6_1 C 0.5034261980 0.7858098153 0.6654172329 C3 -0.1201610000 2 H7_1 H 0.5515778489 0.6061204820 0.6304223575 H 0.1201610000 0 O0_1 O -0.1055330880 0.6571808343 0.6485847717 O1 -0.3770620000 2 O1_1 O -0.0620593672 0.4691727247 0.6047359046 O1 -0.3770620000 2 C5_1 C 0.3861487697 0.8532464775 0.6774764815 C3 -0.1201610000 2 H4_1 H 0.1250849496 0.8338710178 0.6712013082 H 0.1201610000 0 H6_1 H 0.6354686830 0.8367288951 0.6742779701 H 0.1201610000 0 H5_1 H 0.4251693870 0.9573434751 0.6961024698 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 3.8631544425 _cell_length_b 14.5057171046 _cell_length_c 21.2833330887 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.3479879786 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2548717021 0.2166496312 -0.6396081015 S2 -0.0456008000 3 C8_0 C 0.3958092706 0.3295129329 -0.6482343581 C3 0.4517458000 2 C11_0 C 0.0436616969 0.2336421775 -0.5610680951 C3 0.0995224000 2 N0_0 N 0.5867094173 0.3689409990 -0.7024282791 N -0.5066723000 2 C9_0 C 0.2748062362 0.3789779522 -0.5916942284 C3 -0.4854364000 2 C1_0 C -0.1330607768 0.1545525863 -0.5232267643 C4 -0.1639421000 3 C10_0 C 0.0750275240 0.3232297590 -0.5426539866 C3 -0.1193350000 2 C2_0 C 0.7669023343 0.3308230422 -0.7579701050 C3 0.4659746000 2 H0_0 H 0.6131790832 0.4400405074 -0.7026091354 H 0.3325750000 0 C0_0 C 0.3561211813 0.4727272475 -0.5847256540 C2 0.5043514000 1 H1_0 H 0.0569063831 0.1010413802 -0.5154818944 H 0.0677642000 0 H2_0 H -0.3272510669 0.1211457136 -0.5474119769 H 0.0677642000 0 H3_0 H -0.2654122275 0.1792828313 -0.4762502260 H 0.0677642000 0 H8_0 H -0.0418120578 0.3502780659 -0.4957905295 H 0.1201610000 0 C3_0 C 0.9562514003 0.3887981077 -0.8073426944 C3 -0.3694294000 2 C7_0 C 0.7836344590 0.2349074212 -0.7697516764 C3 -0.1393062000 2 N2_0 N 0.4297819866 0.5504658020 -0.5800753295 N -0.4826460000 1 N1_0 N 0.9728303304 0.4868383681 -0.8013067456 N 0.6580224000 2 C4_0 C 1.1440106269 0.3506769842 -0.8644138495 C3 -0.0094750000 2 C6_0 C 0.9691542476 0.1991394879 -0.8262496309 C3 -0.1201610000 2 H7_0 H 0.6532601545 0.1868928714 -0.7338560928 H 0.1201610000 0 O0_0 O 0.7972283039 0.5258378421 -0.7521694479 O1 -0.3770620000 2 O1_0 O 1.1606521285 0.5325147561 -0.8443713918 O1 -0.3770620000 2 C5_0 C 1.1503736605 0.2567655831 -0.8743303652 C3 -0.1201610000 2 H4_0 H 1.2836938410 0.3982955637 -0.8996828897 H 0.1201610000 0 H6_0 H 0.9770241939 0.1248629776 -0.8331919093 H 0.1201610000 0 H5_0 H 1.2976270234 0.2265067246 -0.9179805086 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 11.8627054813 _cell_length_b 13.9672507435 _cell_length_c 7.2182894396 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.4581207750 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4919537401 0.7785807310 -0.5181408322 S2 -0.0456008000 3 C8_0 C -0.5831685386 0.8570134563 -0.3825455236 C3 0.4517458000 2 C11_0 C -0.3709341663 0.8379685355 -0.4729485108 C3 0.0995224000 2 N0_0 N -0.7003495579 0.8576125996 -0.3649876964 N -0.5066723000 2 C9_0 C -0.5206716845 0.9270271992 -0.3045189901 C3 -0.4854364000 2 C1_0 C -0.2554237004 0.8050329484 -0.5636451751 C4 -0.1639421000 3 C10_0 C -0.4000243050 0.9151397155 -0.3577455011 C3 -0.1193350000 2 C2_0 C -0.7758013339 0.7834697555 -0.3658446497 C3 0.4659746000 2 H0_0 H -0.7421298746 0.9226124703 -0.3408485473 H 0.3325750000 0 C0_0 C -0.5758980231 0.9993042525 -0.1864625051 C2 0.5043514000 1 H1_0 H -0.2466303613 0.7268525049 -0.5549813873 H 0.0677642000 0 H2_0 H -0.1895222287 0.8400752334 -0.4972028973 H 0.0677642000 0 H3_0 H -0.2402286306 0.8251460811 -0.7131660905 H 0.0677642000 0 H8_0 H -0.3373881996 0.9615353421 -0.3092068529 H 0.1201610000 0 C3_0 C -0.8956066794 0.8019654624 -0.3534906004 C3 -0.3694294000 2 C7_0 C -0.7414057960 0.6863915063 -0.3737632105 C3 -0.1393062000 2 N2_0 N -0.6263987747 1.0575856536 -0.0894054296 N -0.4826460000 1 N1_0 N -0.9428007271 0.8966759734 -0.3327284517 N 0.6580224000 2 C4_0 C -0.9734346630 0.7263250586 -0.3548938857 C3 -0.0094750000 2 C6_0 C -0.8199904028 0.6129994757 -0.3722658594 C3 -0.1201610000 2 H7_0 H -0.6515137322 0.6691796409 -0.3774855115 H 0.1201610000 0 O0_0 O -0.8762435813 0.9673344137 -0.3268571954 O1 -0.3770620000 2 O1_0 O -1.0480762764 0.9077930383 -0.3177652205 O1 -0.3770620000 2 C5_0 C -0.9368990023 0.6324177683 -0.3645521175 C3 -0.1201610000 2 H4_0 H -1.0632196586 0.7444960090 -0.3458450092 H 0.1201610000 0 H6_0 H -0.7905501690 0.5389847983 -0.3776418729 H 0.1201610000 0 H5_0 H -0.9983092280 0.5743383391 -0.3603177661 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_279 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.9967057658 _cell_length_b 3.9278005426 _cell_length_c 45.0391935223 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.2281467834 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1432441647 1.5783377469 -0.6603302808 S2 -0.0456008000 3 C8_0 C 0.2046918393 1.6652369835 -0.6479110323 C3 0.4517458000 2 C11_0 C 0.1211050356 1.7504858529 -0.7010480630 C3 0.0995224000 2 N0_0 N 0.2461913742 1.5887440320 -0.6170516893 N -0.5066723000 2 C9_0 C 0.2075479644 1.8293825566 -0.6745894734 C3 -0.4854364000 2 C1_0 C 0.0665397841 1.7629696527 -0.7264739215 C4 -0.1639421000 3 C10_0 C 0.1596370095 1.8720314956 -0.7046019258 C3 -0.1193350000 2 C2_0 C 0.2520263872 1.4265949455 -0.5882994609 C3 0.4659746000 2 H0_0 H 0.2804923351 1.6588391978 -0.6140062746 H 0.3325750000 0 C0_0 C 0.2526137083 1.9517807554 -0.6710138423 C2 0.5043514000 1 H1_0 H 0.0497391224 1.5081021317 -0.7330852602 H 0.0677642000 0 H2_0 H 0.0604843898 1.8873981493 -0.7501006947 H 0.0677642000 0 H3_0 H 0.0464660654 1.9071681848 -0.7162637222 H 0.0677642000 0 H8_0 H 0.1541059571 1.9954371481 -0.7278713923 H 0.1201610000 0 C3_0 C 0.3011429801 1.3755484350 -0.5593044205 C3 -0.3694294000 2 C7_0 C 0.2115961287 1.3025339943 -0.5852644039 C3 -0.1393062000 2 N2_0 N 0.2900735014 2.0613409078 -0.6675269536 N -0.4826460000 1 N1_0 N 0.3456371393 1.4926912936 -0.5584973476 N 0.6580224000 2 C4_0 C 0.3077190560 1.2104994236 -0.5296518617 C3 -0.0094750000 2 C6_0 C 0.2189610230 1.1376271367 -0.5558780240 C3 -0.1201610000 2 H7_0 H 0.1734795328 1.3354298625 -0.6062371131 H 0.1201610000 0 O0_0 O 0.3871797801 1.4366242715 -0.5326842159 O1 -0.3770620000 2 O1_0 O 0.3417752521 1.6542438969 -0.5841582283 O1 -0.3770620000 2 C5_0 C 0.2673128478 1.0902466939 -0.5277963219 C3 -0.1201610000 2 H4_0 H 0.3453512688 1.1817356805 -0.5080542411 H 0.1201610000 0 H6_0 H 0.1864729257 1.0458675661 -0.5548992851 H 0.1201610000 0 H5_0 H 0.2734503325 0.9616521191 -0.5045995668 H 0.1201610000 0 N2_1 N 0.0368984786 1.3212494638 -0.6779415099 N -0.4826460000 1 C0_1 C -0.0016805112 1.2747248486 -0.6797382940 C2 0.5043514000 1 C9_1 C -0.0479758142 1.2187681372 -0.6818519213 C3 -0.4854364000 2 C8_1 C -0.0526762386 1.0635952721 -0.6555011863 C3 0.4517458000 2 C10_1 C -0.0950131907 1.3158419788 -0.7104356655 C3 -0.1193350000 2 S0_1 S -0.1147361454 1.0465786313 -0.6666864326 S2 -0.0456008000 3 N0_1 N -0.0123062956 0.9551570124 -0.6254236624 N -0.5066723000 2 C11_1 C -0.1346587850 1.2378875817 -0.7062944527 C3 0.0995224000 2 H8_1 H -0.0988884413 1.4432516934 -0.7330880281 H 0.1201610000 0 C2_1 C -0.0085768321 0.7860936331 -0.5975489022 C3 0.4659746000 2 H0_1 H 0.0228063328 1.0086182521 -0.6218847589 H 0.3325750000 0 C1_1 C -0.1887540615 1.3019393170 -0.7304022267 C4 -0.1639421000 3 C3_1 C 0.0397096211 0.7141915860 -0.5684781622 C3 -0.3694294000 2 C7_1 C -0.0504370648 0.6741198655 -0.5956625246 C3 -0.1393062000 2 H1_1 H -0.1936491970 1.4366576104 -0.7532595340 H 0.0677642000 0 H2_1 H -0.2102465199 1.0638326302 -0.7389241523 H 0.0677642000 0 H3_1 H -0.2048715877 1.4560014412 -0.7180125488 H 0.0677642000 0 N1_1 N 0.0854310289 0.8152190332 -0.5668319104 N 0.6580224000 2 C4_1 C 0.0441508984 0.5421610188 -0.5397075802 C3 -0.0094750000 2 C6_1 C -0.0451904193 0.5009561960 -0.5672223742 C3 -0.1201610000 2 H7_1 H -0.0879907381 0.7191268907 -0.6169544944 H 0.1201610000 0 O0_1 O 0.1261221048 0.7450634688 -0.5407915809 O1 -0.3770620000 2 O1_1 O 0.0837023280 0.9759249299 -0.5918556229 O1 -0.3770620000 2 C5_1 C 0.0023269195 0.4338949277 -0.5389713969 C3 -0.1201610000 2 H4_1 H 0.0812389947 0.4970266855 -0.5179725108 H 0.1201610000 0 H6_1 H -0.0785934342 0.4142547193 -0.5672078806 H 0.1201610000 0 H5_1 H 0.0065044985 0.2948501735 -0.5167792696 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 7.8346516340 _cell_length_b 13.2630957542 _cell_length_c 12.2435771058 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.0518417331 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5198614666 0.8366631092 0.9639145186 S2 -0.0456008000 3 C8_0 C 0.4176823295 0.7189430031 0.9474104093 C3 0.4517458000 2 C11_0 C 0.6240343145 0.8240933145 1.1158359723 C3 0.0995224000 2 N0_0 N 0.3202115937 0.6731877622 0.8408547689 N -0.5066723000 2 C9_0 C 0.4667576045 0.6716739710 1.0568814950 C3 -0.4854364000 2 C1_0 C 0.7350973891 0.9082262446 1.1893333101 C4 -0.1639421000 3 C10_0 C 0.5850566794 0.7320659961 1.1517373453 C3 -0.1193350000 2 C2_0 C 0.1994233990 0.7175882690 0.7401542398 C3 0.4659746000 2 H0_0 H 0.3458332236 0.5982401615 0.8315044432 H 0.3325750000 0 C0_0 C 0.4012855809 0.5750110712 1.0687336625 C2 0.5043514000 1 H1_0 H 0.8265560571 0.8788659005 1.2750526074 H 0.0677642000 0 H2_0 H 0.6471705218 0.9658074688 1.2063109386 H 0.0677642000 0 H3_0 H 0.8190821927 0.9452618455 1.1469454271 H 0.0677642000 0 H8_0 H 0.6376174405 0.7070423197 1.2430745795 H 0.1201610000 0 C3_0 C 0.1402211707 0.6676680408 0.6285453040 C3 -0.3694294000 2 C7_0 C 0.1280513788 0.8151155415 0.7421883113 C3 -0.1393062000 2 N2_0 N 0.3455929099 0.4945905618 1.0766748921 N -0.4826460000 1 N1_0 N 0.2016576312 0.5682759099 0.6152636356 N 0.6580224000 2 C4_0 C 0.0185542222 0.7149210801 0.5260939607 C3 -0.0094750000 2 C6_0 C 0.0069173922 0.8598809742 0.6405806941 C3 -0.1201610000 2 H7_0 H 0.1666233091 0.8543127924 0.8261950099 H 0.1201610000 0 O0_0 O 0.2735504784 0.5137651478 0.7056608425 O1 -0.3770620000 2 O1_0 O 0.1821808911 0.5378476841 0.5148783774 O1 -0.3770620000 2 C5_0 C -0.0483867059 0.8103091388 0.5313962780 C3 -0.1201610000 2 H4_0 H -0.0244400723 0.6724927136 0.4441159696 H 0.1201610000 0 H6_0 H -0.0491544926 0.9341758056 0.6456525655 H 0.1201610000 0 H5_0 H -0.1475764380 0.8465728629 0.4538796695 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_281 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.5331398834 _cell_length_b 3.8500400510 _cell_length_c 15.1159619626 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.1068778366 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6595647237 0.1811503316 -0.4707818999 S2 -0.0456008000 3 C8_0 C -0.6494698616 0.3029012166 -0.3654801062 C3 0.4517458000 2 C11_0 C -0.7004275669 0.3122515685 -0.4533692457 C3 0.0995224000 2 N0_0 N -0.6197202402 0.2613237708 -0.3275112686 N -0.5066723000 2 C9_0 C -0.6770688049 0.4471349037 -0.3191308919 C3 -0.4854364000 2 C1_0 C -0.7244234237 0.2770632183 -0.5244190894 C4 -0.1639421000 3 C10_0 C -0.7057350092 0.4467323153 -0.3701138797 C3 -0.1193350000 2 C2_0 C -0.5903516044 0.1216699558 -0.3591618222 C3 0.4659746000 2 H0_0 H -0.6187805873 0.3295392749 -0.2612714032 H 0.3325750000 0 C0_0 C -0.6759854817 0.5830230735 -0.2329029056 C2 0.5043514000 1 H1_0 H -0.7480760938 0.3944768874 -0.5020536023 H 0.0677642000 0 H2_0 H -0.7288062281 0.0042183233 -0.5413937289 H 0.0677642000 0 H3_0 H -0.7151007017 0.4085819253 -0.5851890047 H 0.0677642000 0 H8_0 H -0.7295268260 0.5437422764 -0.3447097045 H 0.1201610000 0 C3_0 C -0.5639415003 0.0713541623 -0.3006601362 C3 -0.3694294000 2 C7_0 C -0.5842600127 0.0210445698 -0.4483502677 C3 -0.1393062000 2 N2_0 N -0.6748375956 0.7021492844 -0.1617582958 N -0.4826460000 1 N1_0 N -0.5661819323 0.1749939381 -0.2094698149 N 0.6580224000 2 C4_0 C -0.5339615699 -0.0798624807 -0.3315524025 C3 -0.0094750000 2 C6_0 C -0.5545059518 -0.1265168413 -0.4773232270 C3 -0.1201610000 2 H7_0 H -0.6026796313 0.0664099137 -0.4969115262 H 0.1201610000 0 O0_0 O -0.5425943008 0.1131187088 -0.1618999629 O1 -0.3770620000 2 O1_0 O -0.5918445414 0.3311806496 -0.1788499522 O1 -0.3770620000 2 C5_0 C -0.5291463151 -0.1802461709 -0.4188504509 C3 -0.1201610000 2 H4_0 H -0.5146470101 -0.1139846077 -0.2850076959 H 0.1201610000 0 H6_0 H -0.5509781694 -0.1988645496 -0.5468146059 H 0.1201610000 0 H5_0 H -0.5057105120 -0.2956111190 -0.4413470788 H 0.1201610000 0 H4_1 H -0.7655127715 -0.0934633509 -0.3686245985 H 0.1201610000 0 C4_1 C -0.7841921047 0.0018289219 -0.3205375828 C3 -0.0094750000 2 C3_1 C -0.8160093012 0.0579260023 -0.3502936853 C3 -0.3694294000 2 C5_1 C -0.7770913595 0.0723065800 -0.2340171542 C3 -0.1201610000 2 N1_1 N -0.8211231067 -0.0289285021 -0.4409957936 N 0.6580224000 2 C2_1 C -0.8418222850 0.1915769915 -0.2917438210 C3 0.4659746000 2 C6_1 C -0.8021811458 0.2034156665 -0.1757627146 C3 -0.1201610000 2 H5_1 H -0.7522455789 0.0307142327 -0.2117668836 H 0.1201610000 0 O0_1 O -0.8474654347 0.0663113005 -0.4752529662 O1 -0.3770620000 2 O1_1 O -0.7993901708 -0.1966855593 -0.4840555793 O1 -0.3770620000 2 N0_1 N -0.8727617854 0.2500849062 -0.3216235382 N -0.5066723000 2 C7_1 C -0.8337068814 0.2613201442 -0.2037102136 C3 -0.1393062000 2 H6_1 H -0.7969842863 0.2683323755 -0.1077906450 H 0.1201610000 0 C8_1 C -0.9021878497 0.3081511614 -0.2747336163 C3 0.4517458000 2 H0_1 H -0.8734213660 0.2218301449 -0.3895621227 H 0.3325750000 0 H7_1 H -0.8521122564 0.3731082358 -0.1570850370 H 0.1201610000 0 S0_1 S -0.9116774920 0.1857113910 -0.1663053173 S2 -0.0456008000 3 C9_1 C -0.9300117142 0.4467448734 -0.3131741340 C3 -0.4854364000 2 C11_1 C -0.9526196014 0.3145063093 -0.1718076066 C3 0.0995224000 2 C0_1 C -0.9289537114 0.5807985256 -0.3999482645 C2 0.5043514000 1 C10_1 C -0.9585122974 0.4458409091 -0.2536659957 C3 -0.1193350000 2 C1_1 C -0.9761831494 0.2858066143 -0.0932179414 C4 -0.1639421000 3 N2_1 N -0.9276635953 0.6982841272 -0.4715389979 N -0.4826460000 1 H8_1 H -0.9823700963 0.5477709023 -0.2708384995 H 0.1201610000 0 H1_1 H -0.9809569138 0.0142708241 -0.0744411456 H 0.0677642000 0 H2_1 H -0.9997592312 0.4077961299 -0.1080336981 H 0.0677642000 0 H3_1 H -0.9663192401 0.4160954346 -0.0355775081 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_282 _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 7.5840674327 _cell_length_b 20.9787646422 _cell_length_c 8.4613760759 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.3998256318 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8764152332 0.8272852166 0.0658707589 S2 -0.0456008000 3 C8_0 C -0.8240905690 0.8444898327 -0.1522636300 C3 0.4517458000 2 C11_0 C -0.8827420265 0.9070797902 0.1224545128 C3 0.0995224000 2 N0_0 N -0.8094071796 0.8008167179 -0.2787584954 N -0.5066723000 2 C9_0 C -0.8057793194 0.9107538858 -0.1801524786 C3 -0.4854364000 2 C1_0 C -0.9299190109 0.9260143688 0.3078056520 C4 -0.1639421000 3 C10_0 C -0.8415460007 0.9452054519 -0.0219218959 C3 -0.1193350000 2 C2_0 C -0.8091837306 0.7355273469 -0.2782291908 C3 0.4659746000 2 H0_0 H -0.7906742489 0.8185806601 -0.3997619544 H 0.3325750000 0 C0_0 C -0.7544875314 0.9430628897 -0.3423833750 C2 0.5043514000 1 H1_0 H -0.9385402428 0.9781401140 0.3196363196 H 0.0677642000 0 H2_0 H -0.8142510211 0.9102188943 0.3414601052 H 0.0677642000 0 H3_0 H -1.0738564743 0.9057438618 0.4084279220 H 0.0677642000 0 H8_0 H -0.8347043801 0.9969587886 -0.0191275732 H 0.1201610000 0 C3_0 C -0.7932207985 0.7004750587 -0.4304636913 C3 -0.3694294000 2 C7_0 C -0.8243674347 0.6987445826 -0.1318386217 C3 -0.1393062000 2 N2_0 N -0.7100093057 0.9738375981 -0.4716203085 N -0.4826460000 1 N1_0 N -0.7873354022 0.7304944446 -0.5853678277 N 0.6580224000 2 C4_0 C -0.7859723619 0.6335860573 -0.4333352906 C3 -0.0094750000 2 C6_0 C -0.8207605118 0.6328177648 -0.1367832958 C3 -0.1201610000 2 H7_0 H -0.8363747528 0.7217921721 -0.0121061521 H 0.1201610000 0 O0_0 O -0.7946228873 0.7907563890 -0.5902856430 O1 -0.3770620000 2 O1_0 O -0.7770379594 0.6969815497 -0.7112980829 O1 -0.3770620000 2 C5_0 C -0.7992059829 0.5994299160 -0.2887398277 C3 -0.1201610000 2 H4_0 H -0.7717866013 0.6100673400 -0.5530698921 H 0.1201610000 0 H6_0 H -0.8353463075 0.6071276594 -0.0191822253 H 0.1201610000 0 H5_0 H -0.7938645800 0.5475547476 -0.2932186800 H 0.1201610000 0 C9_1 C -1.3596066399 0.8855094832 0.1176393267 C3 -0.4854364000 2 C0_1 C -1.3777935568 0.8627904936 0.2814569127 C2 0.5043514000 1 C8_1 C -1.3362770528 0.8438451385 -0.0211586905 C3 0.4517458000 2 C10_1 C -1.3479059508 0.9510161044 0.0673254035 C3 -0.1193350000 2 N2_1 N -1.3864757581 0.8417027323 0.4132499233 N -0.4826460000 1 S0_1 S -1.2987570512 0.8865535406 -0.2087368834 S2 -0.0456008000 3 N0_1 N -1.3369738941 0.7790487232 -0.0050593055 N -0.5066723000 2 C11_1 C -1.3127901844 0.9594420073 -0.1056399621 C3 0.0995224000 2 H8_1 H -1.3673310981 0.9898506834 0.1593596954 H 0.1201610000 0 C2_1 C -1.3246481396 0.7305642450 -0.1181844174 C3 0.4659746000 2 H0_1 H -1.3457136420 0.7612535993 0.1131109856 H 0.3325750000 0 C1_1 C -1.2817735508 1.0192154634 -0.2110570844 C4 -0.1639421000 3 C3_1 C -1.3186273789 0.6657248744 -0.0664790850 C3 -0.3694294000 2 C7_1 C -1.3158895267 0.7403237625 -0.2871738035 C3 -0.1393062000 2 H1_1 H -1.3180307965 1.0608320726 -0.1224456512 H 0.0677642000 0 H2_1 H -1.3789490172 1.0210177953 -0.2742954729 H 0.0677642000 0 H3_1 H -1.1244891351 1.0237242241 -0.3173428544 H 0.0677642000 0 N1_1 N -1.3187521084 0.6494066613 0.0980587176 N 0.6580224000 2 C4_1 C -1.3068943420 0.6150469682 -0.1800719022 C3 -0.0094750000 2 C6_1 C -1.3016772784 0.6896108416 -0.3975700995 C3 -0.1201610000 2 H7_1 H -1.3237702154 0.7881165575 -0.3333413907 H 0.1201610000 0 O0_1 O -1.3321165613 0.6932355052 0.2067479696 O1 -0.3770620000 2 O1_1 O -1.3035101650 0.5924646673 0.1319779290 O1 -0.3770620000 2 C5_1 C -1.2980300093 0.6263367680 -0.3445750471 C3 -0.1201610000 2 H4_1 H -1.3040305362 0.5667765548 -0.1345426999 H 0.1201610000 0 H6_1 H -1.2960469498 0.6992626100 -0.5265328540 H 0.1201610000 0 H5_1 H -1.2898295683 0.5864730271 -0.4304510012 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_283 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.9676689983 _cell_length_b 3.8907461260 _cell_length_c 15.1078080448 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.2350897864 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9069077082 0.8026041556 -0.8545267045 S2 -0.0456008000 3 C8_0 C -0.8969587308 0.6773938623 -0.9565963923 C3 0.4517458000 2 C11_0 C -0.9473478032 0.6548733749 -0.8815939571 C3 0.0995224000 2 N0_0 N -0.8676683842 0.7267628385 -0.9876420790 N -0.5066723000 2 C9_0 C -0.9242173681 0.5185154849 -1.0090053123 C3 -0.4854364000 2 C1_0 C -0.9711806847 0.6971695574 -0.8174627346 C4 -0.1639421000 3 C10_0 C -0.9525200155 0.5082709802 -0.9650035335 C3 -0.1193350000 2 C2_0 C -0.8383925675 0.8740450453 -0.9496487850 C3 0.4659746000 2 H0_0 H -0.8669227279 0.6510903332 -1.0532139692 H 0.3325750000 0 C0_0 C -0.9229689805 0.3863580909 -1.0950927739 C2 0.5043514000 1 H1_0 H -0.9949784048 0.5796598673 -0.8454312580 H 0.0677642000 0 H2_0 H -0.9754846337 0.9696062773 -0.8041925599 H 0.0677642000 0 H3_0 H -0.9618420207 0.5751412067 -0.7527638860 H 0.0677642000 0 H8_0 H -0.9756734905 0.3878248894 -0.9944717834 H 0.1201610000 0 C3_0 C -0.8123060894 0.9163208743 -1.0017663902 C3 -0.3694294000 2 C7_0 C -0.8320152051 0.9896399532 -0.8598657084 C3 -0.1393062000 2 N2_0 N -0.9212828555 0.2760006025 -1.1664073933 N -0.4826460000 1 N1_0 N -0.8148611416 0.7993067483 -1.0927013889 N 0.6580224000 2 C4_0 C -0.7822459678 1.0714942965 -0.9644309426 C3 -0.0094750000 2 C6_0 C -0.8022165071 1.1415490808 -0.8244873628 C3 -0.1201610000 2 H7_0 H -0.8503057501 0.9542171467 -0.8158470671 H 0.1201610000 0 O0_0 O -0.8406959484 0.6417023058 -1.1288855297 O1 -0.3770620000 2 O1_0 O -0.7913776577 0.8511796673 -1.1342959231 O1 -0.3770620000 2 C5_0 C -0.7770413530 1.1846055453 -0.8766868098 C3 -0.1201610000 2 H4_0 H -0.7633450244 1.0983251505 -1.0069620466 H 0.1201610000 0 H6_0 H -0.7985171022 1.2268727740 -0.7549472133 H 0.1201610000 0 H5_0 H -0.7536644597 1.3044069088 -0.8484170960 H 0.1201610000 0 H1_1 H -0.7460701750 1.0580795834 -0.6506686439 H 0.0677642000 0 C1_1 C -0.7226020190 1.1813748257 -0.6584152287 C4 -0.1639421000 3 C11_1 C -0.6989168229 1.1499348258 -0.5730302633 C3 0.0995224000 2 H2_1 H -0.7275686398 1.4515550624 -0.6769292563 H 0.0677642000 0 H3_1 H -0.7126557010 1.0568483229 -0.7136817107 H 0.0677642000 0 S0_1 S -0.6585167858 1.2974892834 -0.5655767429 S2 -0.0456008000 3 C10_1 C -0.7041319282 1.0099176523 -0.4933806086 C3 -0.1193350000 2 C8_1 C -0.6484994488 1.1786767221 -0.4544046113 C3 0.4517458000 2 C9_1 C -0.6757735709 1.0231746249 -0.4248988410 C3 -0.4854364000 2 H8_1 H -0.7274112383 0.8931627199 -0.4835767469 H 0.1201610000 0 N0_1 N -0.6191442331 1.2311630949 -0.3983538136 N -0.5066723000 2 C0_1 C -0.6743629310 0.8952544952 -0.3372929249 C2 0.5043514000 1 C2_1 C -0.5899267744 1.3759895820 -0.4124395380 C3 0.4659746000 2 H0_1 H -0.6183320407 1.1632434016 -0.3316000251 H 0.3325750000 0 N2_1 N -0.6724457637 0.7881595594 -0.2641222000 N -0.4826460000 1 C3_1 C -0.5637900645 1.4297233937 -0.3382647751 C3 -0.3694294000 2 C7_1 C -0.5836983347 1.4778441768 -0.4979119607 C3 -0.1393062000 2 N1_1 N -0.5661417452 1.3249404481 -0.2485157927 N 0.6580224000 2 C4_1 C -0.5339187755 1.5845135176 -0.3512843277 C3 -0.0094750000 2 C6_1 C -0.5540452834 1.6287971662 -0.5091545763 C3 -0.1201610000 2 H7_1 H -0.6019026068 1.4309435205 -0.5574030576 H 0.1201610000 0 O0_1 O -0.5917270557 1.1669867972 -0.2331494984 O1 -0.3770620000 2 O1_1 O -0.5427059026 1.3876173373 -0.1870549723 O1 -0.3770620000 2 C5_1 C -0.5289455805 1.6852969508 -0.4356488835 C3 -0.1201610000 2 H4_1 H -0.5148066302 1.6209602266 -0.2932793651 H 0.1201610000 0 H6_1 H -0.5504036248 1.7017369091 -0.5764934374 H 0.1201610000 0 H5_1 H -0.5055776290 1.8030742568 -0.4441681547 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_284 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 37.4711347324 _cell_length_b 3.9583527474 _cell_length_c 37.8703474676 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.6373767911 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9189960397 0.2632424916 0.7300458147 S2 -0.0456008000 3 C8_0 C -0.8796444851 0.4483029227 0.7340470011 C3 0.4517458000 2 C11_0 C -0.9555129823 0.2593590836 0.7842861227 C3 0.0995224000 2 N0_0 N -0.8412696023 0.5327476541 0.6972456925 N -0.5066723000 2 C9_0 C -0.8946930870 0.5039464758 0.7765169836 C3 -0.4854364000 2 C1_0 C -0.9998228390 0.1317302802 0.8027568677 C4 -0.1639421000 3 C10_0 C -0.9378091871 0.3916301846 0.8047253790 C3 -0.1193350000 2 C2_0 C -0.8004945542 0.4895525460 0.6875571183 C3 0.4659746000 2 H0_0 H -0.8418250027 0.6324821512 0.6723963653 H 0.3325750000 0 C0_0 C -0.8714534865 0.6750428262 0.7902887362 C2 0.5043514000 1 H1_0 H -1.0204704174 0.3251336989 0.8019336906 H 0.0677642000 0 H2_0 H -1.0141886092 0.0595082555 0.8358280831 H 0.0677642000 0 H3_0 H -1.0004873114 -0.0917333097 0.7859605079 H 0.0677642000 0 H8_0 H -0.9549897264 0.4145886876 0.8389569297 H 0.1201610000 0 C3_0 C -0.7642673872 0.6101500018 0.6484067921 C3 -0.3694294000 2 C7_0 C -0.7919738214 0.3206178088 0.7150482855 C3 -0.1393062000 2 N2_0 N -0.8523901761 0.8216809006 0.8016386752 N -0.4826460000 1 N1_0 N -0.7684923407 0.7835112663 0.6178025827 N 0.6580224000 2 C4_0 C -0.7224966079 0.5668915564 0.6387099608 C3 -0.0094750000 2 C6_0 C -0.7506910003 0.2820082197 0.7048803186 C3 -0.1201610000 2 H7_0 H -0.8183277508 0.2150175525 0.7444796108 H 0.1201610000 0 O0_0 O -0.8053750368 0.8224204383 0.6246071812 O1 -0.3770620000 2 O1_0 O -0.7360187859 0.8959108387 0.5849576303 O1 -0.3770620000 2 C5_0 C -0.7154481041 0.4071536826 0.6666860177 C3 -0.1201610000 2 H4_0 H -0.6963726286 0.6661446539 0.6086455200 H 0.1201610000 0 H6_0 H -0.7453952628 0.1478282046 0.7267643637 H 0.1201610000 0 H5_0 H -0.6834081527 0.3778151600 0.6599860314 H 0.1201610000 0 O0_1 O -0.8978764920 0.6000111710 0.6416086929 O1 -0.3770620000 2 N1_1 N -0.9024010041 0.5555959433 0.6117676250 N 0.6580224000 2 O1_1 O -0.9352644511 0.6633498180 0.6135159073 O1 -0.3770620000 2 C3_1 C -0.8698771793 0.3828836527 0.5743557684 C3 -0.3694294000 2 C2_1 C -0.8710428500 0.3548067855 0.5372185307 C3 0.4659746000 2 C4_1 C -0.8355951504 0.2504270725 0.5751253277 C3 -0.0094750000 2 N0_1 N -0.9048299995 0.4865096422 0.5371243480 N -0.5066723000 2 C7_1 C -0.8362127713 0.1902906985 0.5020415537 C3 -0.1393062000 2 C5_1 C -0.8021013465 0.0900760683 0.5400821274 C3 -0.1201610000 2 H4_1 H -0.8361444423 0.2755227228 0.6039608968 H 0.1201610000 0 C8_1 C -0.9119729379 0.5300512019 0.5056840424 C3 0.4517458000 2 H0_1 H -0.9277463145 0.5834834131 0.5667000371 H 0.3325750000 0 C6_1 C -0.8026195867 0.0620800717 0.5034387946 C3 -0.1201610000 2 H7_1 H -0.8353878879 0.1593464026 0.4730899458 H 0.1201610000 0 H5_1 H -0.7760188453 -0.0126679295 0.5415473950 H 0.1201610000 0 S0_1 S -0.8780903909 0.4295262564 0.4527410706 S2 -0.0456008000 3 C9_1 C -0.9494439509 0.6792066042 0.5128885814 C3 -0.4854364000 2 H6_1 H -0.7767561849 -0.0648976575 0.4754214415 H 0.1201610000 0 C11_1 C -0.9133490339 0.5807756227 0.4400585307 C3 0.0995224000 2 C0_1 C -0.9818653644 0.8009065055 0.5530487000 C2 0.5043514000 1 C10_1 C -0.9495230815 0.7043849637 0.4752767081 C3 -0.1193350000 2 C1_1 C -0.9024638195 0.5601672776 0.3958956010 C4 -0.1639421000 3 N2_1 N -1.0079309750 0.9059639834 0.5865729962 N -0.4826460000 1 H8_1 H -0.9756617461 0.8118642766 0.4743343815 H 0.1201610000 0 H1_1 H -0.8710588315 0.6702370101 0.3727853622 H 0.0677642000 0 H2_1 H -0.9019902718 0.2980330621 0.3861475757 H 0.0677642000 0 H3_1 H -0.9266501859 0.6966038634 0.3936644498 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_285 _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 7.3050217185 _cell_length_b 3.8939557893 _cell_length_c 41.1399569455 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.1321914137 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7064837033 1.1116978932 0.4114191214 S2 -0.0456008000 3 C8_0 C -0.4909617452 0.9591941574 0.4015981828 C3 0.4517458000 2 C11_0 C -0.6795928406 1.0058463708 0.4521375898 C3 0.0995224000 2 N0_0 N -0.4087660863 0.9941411255 0.3716777890 N -0.5066723000 2 C9_0 C -0.4027694336 0.8290142621 0.4291155876 C3 -0.4854364000 2 C1_0 C -0.8284478824 1.0700612167 0.4760935938 C4 -0.1639421000 3 C10_0 C -0.5117550828 0.8604947852 0.4577564076 C3 -0.1193350000 2 C2_0 C -0.4884117403 0.9781840479 0.3414404950 C3 0.4659746000 2 H0_0 H -0.2720983539 1.0607797590 0.3708642335 H 0.3325750000 0 C0_0 C -0.2299145317 0.6689966521 0.4276979436 C2 0.5043514000 1 H1_0 H -0.9587808138 0.9613964049 0.4677105230 H 0.0677642000 0 H2_0 H -0.8509237611 1.3459646697 0.4798724905 H 0.0677642000 0 H3_0 H -0.7928232335 0.9525177297 0.4995293420 H 0.0677642000 0 H8_0 H -0.4681035870 0.7696829921 0.4815353518 H 0.1201610000 0 C3_0 C -0.3924934191 1.0930441556 0.3131710260 C3 -0.3694294000 2 C7_0 C -0.6660858892 0.8437522519 0.3367209717 C3 -0.1393062000 2 N2_0 N -0.0884468227 0.5281828978 0.4263512282 N -0.4826460000 1 N1_0 N -0.2129566103 1.2417715948 0.3149656494 N 0.6580224000 2 C4_0 C -0.4732785183 1.0694401584 0.2822238029 C3 -0.0094750000 2 C6_0 C -0.7432085365 0.8214834660 0.3060369541 C3 -0.1201610000 2 H7_0 H -0.7422088906 0.7479823549 0.3575607927 H 0.1201610000 0 O0_0 O -0.1257398951 1.2334814400 0.3415513794 O1 -0.3770620000 2 O1_0 O -0.1469884862 1.3800349780 0.2902403423 O1 -0.3770620000 2 C5_0 C -0.6466560326 0.9339782892 0.2785060370 C3 -0.1201610000 2 H4_0 H -0.3952992234 1.1567907982 0.2613469549 H 0.1201610000 0 H6_0 H -0.8787575986 0.7072560413 0.3034415399 H 0.1201610000 0 H5_0 H -0.7056836079 0.9100835751 0.2542945079 H 0.1201610000 0 H5_1 H -0.9276471374 1.3804749289 0.2415550204 H 0.1201610000 0 C5_1 C -0.9618810430 1.4901867163 0.2179802851 C3 -0.1201610000 2 C4_1 C -1.1312269591 1.6401245646 0.2133162841 C3 -0.0094750000 2 C6_1 C -0.8368495806 1.4803014783 0.1920820329 C3 -0.1201610000 2 C3_1 C -1.1799311275 1.7793239713 0.1829786912 C3 -0.3694294000 2 H4_1 H -1.2302696395 1.6534768808 0.2329527564 H 0.1201610000 0 C7_1 C -0.8817678676 1.6173470555 0.1620415661 C3 -0.1393062000 2 H6_1 H -0.7028548548 1.3615159172 0.1952881361 H 0.1201610000 0 N1_1 N -1.3569900950 1.9373437849 0.1807840172 N 0.6580224000 2 C2_1 C -1.0544114277 1.7693722019 0.1561723558 C3 0.4659746000 2 H7_1 H -0.7800964394 1.6063129115 0.1428071982 H 0.1201610000 0 O0_1 O -1.4095030374 2.0674537082 0.1540675373 O1 -0.3770620000 2 O1_1 O -1.4561962339 1.9482448183 0.2053996107 O1 -0.3770620000 2 N0_1 N -1.1051050883 1.9043591973 0.1267627727 N -0.5066723000 2 C8_1 C -1.0171321615 1.9265915199 0.0974678670 C3 0.4517458000 2 H0_1 H -1.2374671601 2.0015338627 0.1276543176 H 0.3325750000 0 S0_1 S -0.8012478592 1.7776341252 0.0878452295 S2 -0.0456008000 3 C9_1 C -1.0996212420 2.0787451708 0.0701612327 C3 -0.4854364000 2 C11_1 C -0.8213358662 1.9054305933 0.0475000513 C3 0.0995224000 2 C0_1 C -1.2720679565 2.2389543825 0.0715543546 C2 0.5043514000 1 C10_1 C -0.9863580834 2.0615445537 0.0420089106 C3 -0.1193350000 2 C1_1 C -0.6716796949 1.8391959263 0.0237746580 C4 -0.1639421000 3 N2_1 N -1.4142725550 2.3768662246 0.0734087798 N -0.4826460000 1 H8_1 H -1.0261994701 2.1661042420 0.0185263294 H 0.1201610000 0 H1_1 H -0.5403763574 1.9394900989 0.0325934560 H 0.0677642000 0 H2_1 H -0.7042015606 1.9635983299 0.0005160631 H 0.0677642000 0 H3_1 H -0.6529862900 1.5631446268 0.0194453641 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_286 _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 35.0726276920 _cell_length_b 4.2268360770 _cell_length_c 17.6973921572 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.5778061439 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1680274733 0.6283107452 0.5445881853 S2 -0.0456008000 3 C8_0 C 0.1293432077 0.4136658379 0.5325753030 C3 0.4517458000 2 C11_0 C 0.1986690640 0.6825668864 0.4361423611 C3 0.0995224000 2 N0_0 N 0.0940316532 0.2935293651 0.6035859062 N -0.5066723000 2 C9_0 C 0.1401504224 0.3855031300 0.4464657385 C3 -0.4854364000 2 C1_0 C 0.2403557994 0.8562781973 0.4015284507 C4 -0.1639421000 3 C10_0 C 0.1796193246 0.5415423887 0.3922902912 C3 -0.1193350000 2 C2_0 C 0.0519013870 0.3715315930 0.6292473566 C3 0.4659746000 2 H0_0 H 0.0990357557 0.1627770282 0.6471343824 H 0.3325750000 0 C0_0 C 0.1154641713 0.2105225819 0.4165585897 C2 0.5043514000 1 H1_0 H 0.2500296441 0.9267296844 0.3355682553 H 0.0677642000 0 H2_0 H 0.2661462483 0.7084659766 0.4016038353 H 0.0677642000 0 H3_0 H 0.2379776854 1.0710941250 0.4383385994 H 0.0677642000 0 H8_0 H 0.1936684293 0.5468656359 0.3232573541 H 0.1201610000 0 C3_0 C 0.0177434468 0.2548859190 0.7069657008 C3 -0.3694294000 2 C7_0 C 0.0403255741 0.5784346937 0.5803681408 C3 -0.1393062000 2 N2_0 N 0.0952916795 0.0628074639 0.3916885255 N -0.4826460000 1 N1_0 N 0.0250715649 0.0436248048 0.7621238767 N 0.6580224000 2 C4_0 C -0.0251637266 0.3431348895 0.7319710044 C3 -0.0094750000 2 C6_0 C -0.0019349406 0.6628887058 0.6065500649 C3 -0.1201610000 2 H7_0 H 0.0654633379 0.6771062323 0.5218303633 H 0.1201610000 0 O0_0 O -0.0058650007 -0.0443867175 0.8301953413 O1 -0.3770620000 2 O1_0 O 0.0628622705 -0.0523564612 0.7406382121 O1 -0.3770620000 2 C5_0 C -0.0352179544 0.5439913828 0.6824543215 C3 -0.1201610000 2 H4_0 H -0.0498041952 0.2451682598 0.7911131656 H 0.1201610000 0 H6_0 H -0.0097935385 0.8290548816 0.5687490449 H 0.1201610000 0 H5_0 H -0.0682039004 0.6119951272 0.7007382868 H 0.1201610000 0 O0_1 O 0.1524760531 0.1782494505 0.6957368226 O1 -0.3770620000 2 N1_1 N 0.1546454254 0.0907574756 0.7607599424 N 0.6580224000 2 O1_1 O 0.1838091047 -0.0975394574 0.7560479842 O1 -0.3770620000 2 C3_1 C 0.1233006986 0.2023982774 0.8426126320 C3 -0.3694294000 2 C2_1 C 0.1226951409 0.1013504701 0.9204651992 C3 0.4659746000 2 C4_1 C 0.0920253522 0.4117589192 0.8434566875 C3 -0.0094750000 2 N0_1 N 0.1543251731 -0.0950676753 0.9181990597 N -0.5066723000 2 C7_1 C 0.0885153137 0.2127756693 0.9966826094 C3 -0.1393062000 2 C5_1 C 0.0595170148 0.5210611491 0.9193726718 C3 -0.1201610000 2 H4_1 H 0.0941204391 0.4882340693 0.7830694512 H 0.1201610000 0 C8_1 C 0.1625182471 -0.2187483469 0.9806264141 C3 0.4517458000 2 H0_1 H 0.1760725251 -0.1495058221 0.8556217657 H 0.3325750000 0 C6_1 C 0.0577352534 0.4169778698 0.9962800839 C3 -0.1201610000 2 H7_1 H 0.0855014961 0.1351990898 1.0576815713 H 0.1201610000 0 H5_1 H 0.0361749732 0.6884200871 0.9182083968 H 0.1201610000 0 S0_1 S 0.1316070103 -0.1854737318 1.0896966625 S2 -0.0456008000 3 C9_1 C 0.1992155894 -0.4013743051 0.9625079246 C3 -0.4854364000 2 H6_1 H 0.0322780526 0.4981780405 1.0570732546 H 0.1201610000 0 C11_1 C 0.1672945206 -0.4064199877 1.1114793035 C3 0.0995224000 2 C0_1 C 0.2299511684 -0.4763118690 0.8787913054 C2 0.5043514000 1 C10_1 C 0.2012785722 -0.5039268437 1.0375081104 C3 -0.1193350000 2 C1_1 C 0.1580359158 -0.4783350774 1.2007020321 C4 -0.1639421000 3 N2_1 N 0.2552295618 -0.5379674797 0.8088828034 N -0.4826460000 1 H8_1 H 0.2272784191 -0.6489290931 1.0357400916 H 0.1201610000 0 H1_1 H 0.1862641512 -0.5917161242 1.2002941037 H 0.0677642000 0 H2_1 H 0.1308545917 -0.6427241765 1.2316539282 H 0.0677642000 0 H3_1 H 0.1504588202 -0.2653914324 1.2406688132 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_287 _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 7.3022725237 _cell_length_b 3.8915317923 _cell_length_c 41.8008770035 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.9468021222 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2891299061 0.9100832043 0.4336003694 S2 -0.0456008000 3 C8_0 C 0.0638251941 0.7569564313 0.4237732756 C3 0.4517458000 2 C11_0 C 0.3029334506 0.8043379523 0.4742871953 C3 0.0995224000 2 N0_0 N -0.0482558032 0.7912525268 0.3938529715 N -0.5066723000 2 C9_0 C 0.0030938722 0.6268738402 0.4512675742 C3 -0.4854364000 2 C1_0 C 0.4756149584 0.8690264680 0.4982609929 C4 -0.1639421000 3 C10_0 C 0.1407170236 0.6585167637 0.4798903212 C3 -0.1193350000 2 C2_0 C 0.0008562074 0.7710014795 0.3636379378 C3 0.4659746000 2 H0_0 H -0.1857614848 0.8584321911 0.3929989092 H 0.3325750000 0 C0_0 C -0.1712839140 0.4667678307 0.4498215907 C2 0.5043514000 1 H1_0 H 0.5977774129 0.7605490732 0.4899263169 H 0.0677642000 0 H2_0 H 0.4632789283 0.7514929524 0.5216735427 H 0.0677642000 0 H3_0 H 0.5016539078 1.1451485198 0.5020436967 H 0.0677642000 0 H8_0 H 0.1209653918 0.5671824490 0.5036412863 H 0.1201610000 0 C3_0 C -0.1237574926 0.8823138280 0.3352866974 C3 -0.3694294000 2 C7_0 C 0.1738469900 0.6354389522 0.3590189191 C3 -0.1393062000 2 N2_0 N -0.3142339308 0.3260613539 0.4484313372 N -0.4826460000 1 N1_0 N -0.3015295713 1.0317605552 0.3369665971 N 0.6580224000 2 C4_0 C -0.0743080451 0.8542020441 0.3043624656 C3 -0.0094750000 2 C6_0 C 0.2198768159 0.6087021293 0.3283593333 C3 -0.1201610000 2 H7_0 H 0.2711798483 0.5425360052 0.3799335272 H 0.1201610000 0 O0_0 O -0.3616603022 1.0280366338 0.3635887119 O1 -0.3770620000 2 O1_0 O -0.3928388560 1.1662149480 0.3121024437 O1 -0.3770620000 2 C5_0 C 0.0953500163 0.7176597275 0.3007497050 C3 -0.1201610000 2 H4_0 H -0.1734832714 0.9389157803 0.2834266687 H 0.1201610000 0 H6_0 H 0.3528471011 0.4937538877 0.3258432541 H 0.1201610000 0 H5_0 H 0.1298627380 0.6902177371 0.2765671174 H 0.1201610000 0 H8_1 H 0.2165526135 1.0604134477 0.5406236523 H 0.1201610000 0 C10_1 C 0.1998470603 1.1637366765 0.5641177932 C3 -0.1193350000 2 C9_1 C 0.3411741611 1.1459186522 0.5922688940 C3 -0.4854364000 2 C11_1 C 0.0400650790 1.3191028255 0.5696165965 C3 0.0995224000 2 C0_1 C 0.5150916946 0.9857215316 0.5936513097 C2 0.5043514000 1 C8_1 C 0.2856966630 1.2971169546 0.6195771160 C3 0.4517458000 2 S0_1 S 0.0600376005 1.4458801585 0.6099562642 S2 -0.0456008000 3 C1_1 C -0.1334307326 1.3851921710 0.5459111548 C4 -0.1639421000 3 N2_1 N 0.6591729144 0.8476517212 0.5954777424 N -0.4826460000 1 N0_1 N 0.4027201878 1.3185427204 0.6488826394 N -0.5066723000 2 H1_1 H -0.2558860714 1.2841647174 0.5546999479 H 0.0677642000 0 H2_1 H -0.1567558753 1.6614184147 0.5416386798 H 0.0677642000 0 H3_1 H -0.1240401768 1.2611530291 0.5226546657 H 0.0677642000 0 C2_1 C 0.3810146595 1.4525040490 0.6782967151 C3 0.4659746000 2 H0_1 H 0.5360539959 1.2213057587 0.6498054092 H 0.3325750000 0 C3_1 C 0.5330602955 1.4414554673 0.7051349425 C3 -0.3694294000 2 C7_1 C 0.2141011229 1.6044847029 0.6841313139 C3 -0.1393062000 2 N1_1 N 0.7080963653 1.2835179061 0.7029663499 N 0.6580224000 2 C4_1 C 0.5142863623 1.5794307929 0.7354784172 C3 -0.0094750000 2 C6_1 C 0.1988252258 1.7403788196 0.7141815739 C3 -0.1201610000 2 H7_1 H 0.0934001736 1.6164980693 0.6648667409 H 0.1201610000 0 O0_1 O 0.7342289136 1.1542018313 0.6762536742 O1 -0.3770620000 2 O1_1 O 0.8317126603 1.2719863708 0.7275969280 O1 -0.3770620000 2 C5_1 C 0.3494559321 1.7292959242 0.7401134693 C3 -0.1201610000 2 H4_1 H 0.6327155081 1.5651924062 0.7551493444 H 0.1201610000 0 H6_1 H 0.0679664846 1.8592479068 0.7173683456 H 0.1201610000 0 H5_1 H 0.3384685251 1.8379619513 0.7636985399 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_288 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.8916030235 _cell_length_b 3.8829408001 _cell_length_c 31.2354109792 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.3372895665 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8154483206 0.3035783704 0.4046063549 S2 -0.0456008000 3 C8_0 C -0.7975672005 0.2945064147 0.3483240365 C3 0.4517458000 2 C11_0 C -0.8954011066 0.1139558732 0.4069802750 C3 0.0995224000 2 N0_0 N -0.7397262556 0.4091796001 0.3211951200 N -0.5066723000 2 C9_0 C -0.8521393317 0.1453828210 0.3321589763 C3 -0.4854364000 2 C1_0 C -0.9412026474 0.0414690423 0.4494660373 C4 -0.1639421000 3 C10_0 C -0.9069089161 0.0434127357 0.3660307097 C3 -0.1193350000 2 C2_0 C -0.6820505796 0.5719013152 0.3289473084 C3 0.4659746000 2 H0_0 H -0.7374031245 0.3711574704 0.2880227622 H 0.3325750000 0 C0_0 C -0.8513804333 0.1076221577 0.2872537229 C2 0.5043514000 1 H1_0 H -0.9877174482 -0.0875278599 0.4434631705 H 0.0677642000 0 H2_0 H -0.9563507095 0.2785220097 0.4679377391 H 0.0677642000 0 H3_0 H -0.9160064060 -0.1241036515 0.4702860167 H 0.0677642000 0 H8_0 H -0.9531944488 -0.0809573563 0.3599271572 H 0.1201610000 0 C3_0 C -0.6287069962 0.6623735262 0.2931190020 C3 -0.3694294000 2 C7_0 C -0.6714518233 0.6597192728 0.3710981924 C3 -0.1393062000 2 N2_0 N -0.8496789954 0.0809826618 0.2496985973 N -0.4826460000 1 N1_0 N -0.6325432684 0.5894326693 0.2485853917 N 0.6580224000 2 C4_0 C -0.5688688451 0.8264922642 0.3004475862 C3 -0.0094750000 2 C6_0 C -0.6121913565 0.8224431925 0.3775397233 C3 -0.1201610000 2 H7_0 H -0.7102154788 0.6000806041 0.3994993988 H 0.1201610000 0 O0_0 O -0.6841203058 0.4306678653 0.2399218956 O1 -0.3770620000 2 O1_0 O -0.5847666123 0.6822349394 0.2191189430 O1 -0.3770620000 2 C5_0 C -0.5601722218 0.9053129612 0.3421325330 C3 -0.1201610000 2 H4_0 H -0.5296816092 0.8895865154 0.2724424562 H 0.1201610000 0 H6_0 H -0.6065866529 0.8869666010 0.4106798521 H 0.1201610000 0 H5_0 H -0.5133228909 1.0312000175 0.3470100340 H 0.1201610000 0 N2_1 N -0.8459396195 0.4829060783 0.5068027525 N -0.4826460000 1 C0_1 C -0.8503899543 0.5920013835 0.5422015407 C2 0.5043514000 1 C9_1 C -0.8552549946 0.7181580635 0.5848942453 C3 -0.4854364000 2 C8_1 C -0.8005947057 0.8780103522 0.5998887783 C3 0.4517458000 2 C10_1 C -0.9152042926 0.6943670950 0.6179434757 C3 -0.1193350000 2 S0_1 S -0.8244069873 0.9858270969 0.6541901705 S2 -0.0456008000 3 N0_1 N -0.7388636443 0.9428111622 0.5734206173 N -0.5066723000 2 C11_1 C -0.9068532348 0.8288952514 0.6571075205 C3 0.0995224000 2 H8_1 H -0.9626259651 0.5780179941 0.6124343399 H 0.1201610000 0 C2_1 C -0.6804217707 1.0962680799 0.5816287033 C3 0.4659746000 2 H0_1 H -0.7345076528 0.8818401558 0.5406916299 H 0.3325750000 0 C1_1 C -0.9570659656 0.8505811996 0.6988255330 C4 -0.1639421000 3 C3_1 C -0.6246424833 1.1665953397 0.5464767353 C3 -0.3694294000 2 C7_1 C -0.6713473215 1.1925259258 0.6238099651 C3 -0.1393062000 2 H1_1 H -0.9709060773 1.1185458044 0.7077525198 H 0.0677642000 0 H2_1 H -0.9357935204 0.7378890187 0.7256845860 H 0.0677642000 0 H3_1 H -1.0039390062 0.7108334096 0.6959171456 H 0.0677642000 0 N1_1 N -0.6263010392 1.0790812039 0.5020375198 N 0.6580224000 2 C4_1 C -0.5646622397 1.3251611888 0.5544067279 C3 -0.0094750000 2 C6_1 C -0.6120560580 1.3521311303 0.6307859729 C3 -0.1201610000 2 H7_1 H -0.7104941069 1.1356415649 0.6520931035 H 0.1201610000 0 O0_1 O -0.6767085562 0.9110436435 0.4932625273 O1 -0.3770620000 2 O1_1 O -0.5778523096 1.1681138815 0.4727947393 O1 -0.3770620000 2 C5_1 C -0.5581699834 1.4204944809 0.5959885293 C3 -0.1201610000 2 H4_1 H -0.5231553530 1.3674451947 0.5270703156 H 0.1201610000 0 H6_1 H -0.6077171938 1.4217845228 0.6639563262 H 0.1201610000 0 H5_1 H -0.5113744428 1.5447110772 0.6012771800 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_289 _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 22.8454861633 _cell_length_b 3.8483027478 _cell_length_c 30.8768505357 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.5799911345 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3213700768 0.1146568685 0.6059200839 S2 -0.0456008000 3 C8_0 C -1.3016913252 0.2241971392 0.5459820898 C3 0.4517458000 2 C11_0 C -1.4049967026 0.2359376813 0.6302331699 C3 0.0995224000 2 N0_0 N -1.2410386982 0.1832724039 0.5034567719 N -0.5066723000 2 C9_0 C -1.3586870567 0.3540017919 0.5453409542 C3 -0.4854364000 2 C1_0 C -1.4528334606 0.2091386161 0.6846205236 C4 -0.1639421000 3 C10_0 C -1.4168039057 0.3560024953 0.5935367828 C3 -0.1193350000 2 C2_0 C -1.1803688862 0.0627513807 0.4961945409 C3 0.4659746000 2 H0_0 H -1.2397490137 0.2324120263 0.4699888465 H 0.3325750000 0 C0_0 C -1.3573117691 0.4692198278 0.5016059725 C2 0.5043514000 1 H1_0 H -1.5018673527 0.3152636618 0.6929399119 H 0.0677642000 0 H2_0 H -1.4340811614 0.3536363151 0.7060128243 H 0.0677642000 0 H3_0 H -1.4600987378 -0.0610740132 0.6976916262 H 0.0677642000 0 H8_0 H -1.4657978467 0.4432129750 0.6002449912 H 0.1201610000 0 C3_0 C -1.1266781213 -0.0060896057 0.4468597160 C3 -0.3694294000 2 C7_0 C -1.1672023723 -0.0005027687 0.5356519247 C3 -0.1393062000 2 N2_0 N -1.3553370612 0.5669530770 0.4649669272 N -0.4826460000 1 N1_0 N -1.1321436626 0.0579059941 0.4031802861 N 0.6580224000 2 C4_0 C -1.0650100189 -0.1390065632 0.4391692958 C3 -0.0094750000 2 C6_0 C -1.1059881292 -0.1305179183 0.5271569337 C3 -0.1201610000 2 H7_0 H -1.2045429170 0.0623033112 0.5737128492 H 0.1201610000 0 O0_0 O -1.1842915364 0.2062109406 0.4074882355 O1 -0.3770620000 2 O1_0 O -1.0851564702 -0.0308611900 0.3617300366 O1 -0.3770620000 2 C5_0 C -1.0544271971 -0.2032426361 0.4787516064 C3 -0.1201610000 2 H4_0 H -1.0258301471 -0.1870329869 0.4011653832 H 0.1201610000 0 H6_0 H -1.0984285702 -0.1734639850 0.5589204159 H 0.1201610000 0 H5_0 H -1.0061279803 -0.3037969099 0.4718698508 H 0.1201610000 0 N2_1 N -1.3528192105 -0.2620566962 0.7131770271 N -0.4826460000 1 C0_1 C -1.3557881199 -0.1612314280 0.7500230052 C2 0.5043514000 1 C9_1 C -1.3586084617 -0.0485652520 0.7943896785 C3 -0.4854364000 2 C8_1 C -1.3041502703 0.1070144863 0.7960668786 C3 0.4517458000 2 C10_1 C -1.4157095215 -0.0884092284 0.8426385980 C3 -0.1193350000 2 S0_1 S -1.3244423194 0.1888858082 0.8568957623 S2 -0.0456008000 3 N0_1 N -1.2451404287 0.1845409425 0.7538598897 N -0.5066723000 2 C11_1 C -1.4054942661 0.0264229071 0.8803275122 C3 0.0995224000 2 H8_1 H -1.4627876107 -0.2005376735 0.8486875931 H 0.1201610000 0 C2_1 C -1.1872432957 0.3419828174 0.7466558582 C3 0.4659746000 2 H0_1 H -1.2429690292 0.1296367361 0.7201715011 H 0.3325750000 0 C1_1 C -1.4532865441 0.0166936698 0.9348602306 C4 -0.1639421000 3 C3_1 C -1.1347430893 0.4173246983 0.6971032046 C3 -0.3694294000 2 C7_1 C -1.1754905698 0.4383891334 0.7858921189 C3 -0.1393062000 2 H1_1 H -1.4641710195 0.2774824536 0.9513987809 H 0.0677642000 0 H2_1 H -1.5008208239 -0.1015861531 0.9417450040 H 0.0677642000 0 H3_1 H -1.4326264326 -0.1345370876 0.9544261766 H 0.0677642000 0 N1_1 N -1.1389426655 0.3249512064 0.6537239437 N 0.6580224000 2 C4_1 C -1.0753460302 0.5837276744 0.6889181823 C3 -0.0094750000 2 C6_1 C -1.1164158581 0.5998278891 0.7769382948 C3 -0.1201610000 2 H7_1 H -1.2128008217 0.3829344267 0.8242247338 H 0.1201610000 0 O0_1 O -1.1897732827 0.1599157213 0.6583949670 O1 -0.3770620000 2 O1_1 O -1.0918477470 0.4053098774 0.6118942186 O1 -0.3770620000 2 C5_1 C -1.0658068701 0.6746052646 0.7282192342 C3 -0.1201610000 2 H4_1 H -1.0373239723 0.6387721293 0.6507743446 H 0.1201610000 0 H6_1 H -1.1100794402 0.6711086192 0.8085487344 H 0.1201610000 0 H5_1 H -1.0196607184 0.8057187722 0.7209294477 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_290 _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 23.3940360919 _cell_length_b 7.1458416601 _cell_length_c 14.1651553676 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8674534432 0.2451692034 0.4548567190 S2 -0.0456008000 3 C8_0 C 0.8578374419 0.1989592119 0.5731555943 C3 0.4517458000 2 C11_0 C 0.9411120708 0.2609005044 0.4654585022 C3 0.0995224000 2 N0_0 N 0.8067550639 0.1661362076 0.6176996577 N -0.5066723000 2 C9_0 C 0.9110452699 0.1940709482 0.6192381109 C3 -0.4854364000 2 C1_0 C 0.9761146257 0.3025058525 0.3798590583 C4 -0.1639421000 3 C10_0 C 0.9578931155 0.2291256014 0.5566855330 C3 -0.1193350000 2 C2_0 C 0.7513982190 0.1855867811 0.5871873186 C3 0.4659746000 2 H0_0 H 0.8083224648 0.1175234797 0.6865890259 H 0.3325750000 0 C0_0 C 0.9174058703 0.1586766621 0.7165661720 C2 0.5043514000 1 H1_0 H 0.9800109608 0.1779868632 0.3346108425 H 0.0677642000 0 H2_0 H 1.0189995174 0.3480246507 0.4009699905 H 0.0677642000 0 H3_0 H 0.9569390549 0.4151676402 0.3374898852 H 0.0677642000 0 H8_0 H 1.0021145775 0.2291537177 0.5807436660 H 0.1201610000 0 C3_0 C 0.7047331261 0.1366160196 0.6481111905 C3 -0.3694294000 2 C7_0 C 0.7368079512 0.2539800055 0.4967526285 C3 -0.1393062000 2 N2_0 N 0.9231663674 0.1289848813 0.7973952125 N -0.4826460000 1 N1_0 N 0.7129492968 0.0543265715 0.7392716378 N 0.6580224000 2 C4_0 C 0.6477261251 0.1627108204 0.6191550322 C3 -0.0094750000 2 C6_0 C 0.6805429010 0.2745463874 0.4688929473 C3 -0.1201610000 2 H7_0 H 0.7699435805 0.2944166103 0.4471109597 H 0.1201610000 0 O0_0 O 0.6705830548 0.0002154596 0.7850469861 O1 -0.3770620000 2 O1_0 O 0.7633614971 0.0348846985 0.7713027918 O1 -0.3770620000 2 C5_0 C 0.6354228452 0.2311997905 0.5304354155 C3 -0.1201610000 2 H4_0 H 0.6142998207 0.1255293807 0.6690784510 H 0.1201610000 0 H6_0 H 0.6714137510 0.3260778983 0.3982604269 H 0.1201610000 0 H5_0 H 0.5914642442 0.2521163888 0.5077063709 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_291 _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 31.2354630480 _cell_length_b 3.9265191248 _cell_length_c 19.3244131991 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2907998744 0.2243428544 0.4368829554 S2 -0.0456008000 3 C8_0 C 0.3422508627 0.3519451737 0.4173222725 C3 0.4517458000 2 C11_0 C 0.2941098752 0.3758921081 0.5211316418 C3 0.0995224000 2 N0_0 N 0.3641401330 0.2969916503 0.3567749202 N -0.5066723000 2 C9_0 C 0.3609286587 0.5152056323 0.4745595597 C3 -0.4854364000 2 C1_0 C 0.2574926211 0.3327055051 0.5696826763 C4 -0.1639421000 3 C10_0 C 0.3330157345 0.5248712972 0.5330712012 C3 -0.1193350000 2 C2_0 C 0.3522175526 0.1482309415 0.2957227863 C3 0.4659746000 2 H0_0 H 0.3962658192 0.3644102512 0.3562002929 H 0.3325750000 0 C0_0 C 0.4023251900 0.6571414311 0.4722420750 C2 0.5043514000 1 H1_0 H 0.2282026344 0.4469969314 0.5484435020 H 0.0677642000 0 H2_0 H 0.2653065012 0.4522358335 0.6193861876 H 0.0677642000 0 H3_0 H 0.2507934929 0.0626162515 0.5795095070 H 0.0677642000 0 H8_0 H 0.3415502138 0.6404047378 0.5823102184 H 0.1201610000 0 C3_0 C 0.3830981319 0.1000120929 0.2415968350 C3 -0.3694294000 2 C7_0 C 0.3099621008 0.0382486920 0.2817333391 C3 -0.1393062000 2 N2_0 N 0.4364692535 0.7796353435 0.4687386638 N -0.4826460000 1 N1_0 N 0.4263065742 0.2209038093 0.2464976188 N 0.6580224000 2 C4_0 C 0.3716115849 -0.0611678228 0.1793332747 C3 -0.0094750000 2 C6_0 C 0.2992234844 -0.1164644721 0.2198017326 C3 -0.1201610000 2 H7_0 H 0.2846725842 0.0802613200 0.3194355039 H 0.1201610000 0 O0_0 O 0.4388233853 0.3637835182 0.3016875499 O1 -0.3770620000 2 O1_0 O 0.4506338558 0.1881021799 0.1956569164 O1 -0.3770620000 2 C5_0 C 0.3302071053 -0.1707173254 0.1681761695 C3 -0.1201610000 2 H4_0 H 0.3965144366 -0.0954220319 0.1406245139 H 0.1201610000 0 H6_0 H 0.2659304018 -0.1898873335 0.2118567921 H 0.1201610000 0 H5_0 H 0.3217161327 -0.2956194745 0.1197827525 H 0.1201610000 0 O1_1 O 0.1980369851 -0.1590352830 0.4710894673 O1 -0.3770620000 2 N1_1 N 0.1742195049 -0.2696909858 0.4242972810 N 0.6580224000 2 O0_1 O 0.1887950996 -0.4465935774 0.3749038803 O1 -0.3770620000 2 C3_1 C 0.1292418903 -0.1960960158 0.4271727176 C3 -0.3694294000 2 C2_1 C 0.0998396070 -0.2990603237 0.3740955947 C3 0.4659746000 2 C4_1 C 0.1148423542 -0.0166317549 0.4856892316 C3 -0.0094750000 2 N0_1 N 0.1143326677 -0.4730475961 0.3173307768 N -0.5066723000 2 C7_1 C 0.0563170334 -0.2116809473 0.3842154701 C3 -0.1393062000 2 C5_1 C 0.0721142106 0.0635234233 0.4937108445 C3 -0.1201610000 2 H4_1 H 0.1386858838 0.0570508254 0.5238811589 H 0.1201610000 0 C8_1 C 0.0943790057 -0.5656196053 0.2569002080 C3 0.4517458000 2 H0_1 H 0.1470078804 -0.5180731500 0.3205397580 H 0.3325750000 0 C6_1 C 0.0428032885 -0.0350047030 0.4422030228 C3 -0.1201610000 2 H7_1 H 0.0322906103 -0.2896124763 0.3467011128 H 0.1201610000 0 H5_1 H 0.0614333487 0.2044345292 0.5390900040 H 0.1201610000 0 S0_1 S 0.0424903445 -0.4718207908 0.2328587463 S2 -0.0456008000 3 C9_1 C 0.1153789535 -0.7425021103 0.2036020033 C3 -0.4854364000 2 H6_1 H 0.0088973376 0.0271018958 0.4474280684 H 0.1201610000 0 C11_1 C 0.0486442312 -0.6544167256 0.1516103852 C3 0.0995224000 2 C0_1 C 0.1573120760 -0.8711039360 0.2097428077 C2 0.5043514000 1 C10_1 C 0.0888194100 -0.7878340157 0.1441133481 C3 -0.1193350000 2 C1_1 C 0.0129038424 -0.6542170691 0.1005936393 C4 -0.1639421000 3 N2_1 N 0.1917059151 -0.9869983353 0.2154635111 N -0.4826460000 1 H8_1 H 0.0991610785 -0.9191764718 0.0975136250 H 0.1201610000 0 H1_1 H 0.0226450603 -0.7999558934 0.0548267274 H 0.0677642000 0 H2_1 H 0.0052142498 -0.3946336206 0.0835357537 H 0.0677642000 0 H3_1 H -0.0162917723 -0.7662471104 0.1225697976 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_292 _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 30.3326024480 _cell_length_b 3.8860798748 _cell_length_c 20.1327750307 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2890234209 0.6208899547 0.4343070840 S2 -0.0456008000 3 C8_0 C 0.3421623713 0.7497054789 0.4159666831 C3 0.4517458000 2 C11_0 C 0.2930897018 0.7548200068 0.5165545577 C3 0.0995224000 2 N0_0 N 0.3643065773 0.7173689794 0.3569005298 N -0.5066723000 2 C9_0 C 0.3619442236 0.8973639952 0.4722073549 C3 -0.4854364000 2 C1_0 C 0.2559754650 0.7082376656 0.5641738318 C4 -0.1639421000 3 C10_0 C 0.3335969191 0.8958269460 0.5287067001 C3 -0.1193350000 2 C2_0 C 0.3524448418 0.5864249383 0.2964612169 C3 0.4659746000 2 H0_0 H 0.3965810951 0.8068697268 0.3560903564 H 0.3325750000 0 C0_0 C 0.4046320599 1.0395563070 0.4709864873 C2 0.5043514000 1 H1_0 H 0.2255689397 0.8284915494 0.5457422523 H 0.0677642000 0 H2_0 H 0.2650880028 0.8232570042 0.6120107878 H 0.0677642000 0 H3_0 H 0.2488852669 0.4348081711 0.5724995986 H 0.0677642000 0 H8_0 H 0.3428685709 0.9971288744 0.5769845939 H 0.1201610000 0 C3_0 C 0.3831577265 0.5959057462 0.2422197409 C3 -0.3694294000 2 C7_0 C 0.3105724914 0.4413042347 0.2832630661 C3 -0.1393062000 2 N2_0 N 0.4397714701 1.1645158333 0.4691068859 N -0.4826460000 1 N1_0 N 0.4253420906 0.7606339456 0.2469606293 N 0.6580224000 2 C4_0 C 0.3720494245 0.4543325641 0.1801839782 C3 -0.0094750000 2 C6_0 C 0.3001190222 0.3073962406 0.2215364487 C3 -0.1201610000 2 H7_0 H 0.2855747752 0.4336864288 0.3219918083 H 0.1201610000 0 O0_0 O 0.4383740174 0.8755991145 0.3024743576 O1 -0.3770620000 2 O1_0 O 0.4482295087 0.7943225960 0.1957947966 O1 -0.3770620000 2 C5_0 C 0.3311276646 0.3092037482 0.1695735894 C3 -0.1201610000 2 H4_0 H 0.3968624140 0.4634009972 0.1412670526 H 0.1201610000 0 H6_0 H 0.2671731910 0.2025098916 0.2137106927 H 0.1201610000 0 H5_0 H 0.3229803491 0.1986640974 0.1213929946 H 0.1201610000 0 O1_1 O 0.1930618703 0.2958716025 0.4729478260 O1 -0.3770620000 2 N1_1 N 0.1717437691 0.3814850398 0.4225262873 N 0.6580224000 2 O0_1 O 0.1853213254 0.3070709578 0.3647323754 O1 -0.3770620000 2 C3_1 C 0.1308870749 0.5624371973 0.4304419200 C3 -0.3694294000 2 C2_1 C 0.1019125909 0.6349771759 0.3757956480 C3 0.4659746000 2 C4_1 C 0.1193547006 0.6574092217 0.4955149230 C3 -0.0094750000 2 N0_1 N 0.1143786614 0.5496586495 0.3126652192 N -0.5066723000 2 C7_1 C 0.0610719714 0.7910411238 0.3913341088 C3 -0.1393062000 2 C5_1 C 0.0795552088 0.8156290073 0.5086041137 C3 -0.1201610000 2 H4_1 H 0.1429231225 0.6011081623 0.5347039636 H 0.1201610000 0 C8_1 C 0.0936060565 0.5750414742 0.2523621786 C3 0.4517458000 2 H0_1 H 0.1458206180 0.4431952143 0.3123160081 H 0.3325750000 0 C6_1 C 0.0501330090 0.8773947347 0.4559452223 C3 -0.1201610000 2 H7_1 H 0.0373145027 0.8449699422 0.3522009217 H 0.1201610000 0 H5_1 H 0.0709742964 0.8884626890 0.5592281461 H 0.1201610000 0 S0_1 S 0.0413199193 0.7288849935 0.2357409924 S2 -0.0456008000 3 C9_1 C 0.1140092694 0.4655249111 0.1934568183 C3 -0.4854364000 2 H6_1 H 0.0179055443 0.9911413560 0.4653024076 H 0.1201610000 0 C11_1 C 0.0463607767 0.6503900671 0.1509368704 C3 0.0995224000 2 C0_1 C 0.1564792518 0.3196593046 0.1930619656 C2 0.5043514000 1 C10_1 C 0.0866148563 0.5103521459 0.1365633587 C3 -0.1193350000 2 C1_1 C 0.0101358883 0.7360015563 0.1037927409 C4 -0.1639421000 3 N2_1 N 0.1915364724 0.1932567401 0.1941684973 N -0.4826460000 1 H8_1 H 0.0963333601 0.4396629715 0.0864430029 H 0.1201610000 0 H1_1 H 0.0177982468 0.6249196359 0.0550250352 H 0.0677642000 0 H2_1 H 0.0066664159 1.0155263418 0.0978539045 H 0.0677642000 0 H3_1 H -0.0216310130 0.6348605576 0.1211078694 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_293 _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 29.1427901213 _cell_length_b 3.9054061919 _cell_length_c 20.8123081837 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2615018979 0.5156500260 0.5328483123 S2 -0.0456008000 3 C8_0 C 0.2058907089 0.6541649781 0.5218220427 C3 0.4517458000 2 C11_0 C 0.2506050851 0.3755726525 0.6105196735 C3 0.0995224000 2 N0_0 N 0.1883023093 0.8093459922 0.4679892991 N -0.5066723000 2 C9_0 C 0.1795596734 0.5856008930 0.5769187893 C3 -0.4854364000 2 C1_0 C 0.2888848110 0.2313698097 0.6497010432 C4 -0.1639421000 3 C10_0 C 0.2056202018 0.4274554007 0.6269240427 C3 -0.1193350000 2 C2_0 C 0.2089587915 0.9275385126 0.4130631981 C3 0.4659746000 2 H0_0 H 0.1535926651 0.8675785305 0.4685725828 H 0.3325750000 0 C0_0 C 0.1330288151 0.6810208805 0.5817577937 C2 0.5043514000 1 H1_0 H 0.3150285652 0.4266310858 0.6606053481 H 0.0677642000 0 H2_0 H 0.3063932415 0.0207674137 0.6247655528 H 0.0677642000 0 H3_0 H 0.2752192538 0.1374082767 0.6954364850 H 0.0677642000 0 H8_0 H 0.1908194114 0.3543499135 0.6730050610 H 0.1201610000 0 C3_0 C 0.1824360203 1.1023336887 0.3650436588 C3 -0.3694294000 2 C7_0 C 0.2563377039 0.8907051454 0.4004653692 C3 -0.1393062000 2 N2_0 N 0.0945692498 0.7672489186 0.5842766682 N -0.4826460000 1 N1_0 N 0.1350310738 1.1842607185 0.3736926038 N 0.6580224000 2 C4_0 C 0.2028962424 1.2167570281 0.3076929871 C3 -0.0094750000 2 C6_0 C 0.2757690578 1.0083121331 0.3440373485 C3 -0.1201610000 2 H7_0 H 0.2789062673 0.7691585894 0.4351715168 H 0.1201610000 0 O0_0 O 0.1140935446 1.0738888139 0.4229167022 O1 -0.3770620000 2 O1_0 O 0.1150832117 1.3672485400 0.3331054640 O1 -0.3770620000 2 C5_0 C 0.2490962495 1.1693324882 0.2966910807 C3 -0.1201610000 2 H4_0 H 0.1809388772 1.3482010347 0.2734116550 H 0.1201610000 0 H6_0 H 0.3124110598 0.9736426751 0.3364287118 H 0.1201610000 0 H5_0 H 0.2653786224 1.2613630050 0.2529206025 H 0.1201610000 0 O1_1 O 0.3558644532 0.9968613173 0.5211035443 O1 -0.3770620000 2 N1_1 N 0.3810396098 0.9164642524 0.4750783848 N 0.6580224000 2 O0_1 O 0.3650930770 0.7596086219 0.4264533935 O1 -0.3770620000 2 C3_1 C 0.4288475173 0.9984081661 0.4772310963 C3 -0.3694294000 2 C2_1 C 0.4600272452 0.9173840821 0.4260216560 C3 0.4659746000 2 C4_1 C 0.4444743124 1.1603715195 0.5335677413 C3 -0.0094750000 2 N0_1 N 0.4442004701 0.7613744407 0.3712736274 N -0.5066723000 2 C7_1 C 0.5064455170 1.0097952525 0.4354225469 C3 -0.1393062000 2 C5_1 C 0.4901852909 1.2406920934 0.5413563027 C3 -0.1201610000 2 H4_1 H 0.4190079193 1.2181910059 0.5701731842 H 0.1201610000 0 C8_1 C 0.4664219056 0.6467291064 0.3172311422 C3 0.4517458000 2 H0_1 H 0.4090919886 0.7204667502 0.3735880426 H 0.3325750000 0 C6_1 C 0.5210401942 1.1655696175 0.4914818066 C3 -0.1201610000 2 H7_1 H 0.5317778679 0.9635938528 0.3980712006 H 0.1201610000 0 H5_1 H 0.5025310369 1.3637322406 0.5849415444 H 0.1201610000 0 S0_1 S 0.5249149706 0.6110756164 0.3068475389 S2 -0.0456008000 3 C9_1 C 0.4433781838 0.5221555069 0.2627091515 C3 -0.4854364000 2 H6_1 H 0.5570256873 1.2335934288 0.4964143782 H 0.1201610000 0 C11_1 C 0.5192584873 0.4350831192 0.2306880111 C3 0.0995224000 2 C0_1 C 0.3951237317 0.5170857297 0.2575810669 C2 0.5043514000 1 C10_1 C 0.4740256416 0.4024820017 0.2140192398 C3 -0.1193350000 2 C1_1 C 0.5611348064 0.3416349471 0.1932734304 C4 -0.1639421000 3 N2_1 N 0.3549942867 0.5145665233 0.2541085028 N -0.4826460000 1 H8_1 H 0.4618778200 0.2986430998 0.1685031956 H 0.1201610000 0 H1_1 H 0.5831577178 0.1637732707 0.2202271114 H 0.0677642000 0 H2_1 H 0.5822441735 0.5673485206 0.1818397294 H 0.0677642000 0 H3_1 H 0.5510157962 0.2200114908 0.1479311439 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_294 _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 7.3058314306 _cell_length_b 3.8904977214 _cell_length_c 41.1191679312 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.8840021027 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4936155202 0.7275303593 0.6601646816 S2 -0.0456008000 3 C8_0 C -0.7095655807 0.8754699167 0.6504473287 C3 0.4517458000 2 C11_0 C -0.5144474304 0.8547343826 0.7005314437 C3 0.0995224000 2 N0_0 N -0.7967927518 0.8532062577 0.6210626288 N -0.5066723000 2 C9_0 C -0.7926945623 1.0268188670 0.6777473360 C3 -0.4854364000 2 C1_0 C -0.3647788474 0.7892141857 0.7242900426 C4 -0.1639421000 3 C10_0 C -0.6798242547 1.0097294121 0.7059729928 C3 -0.1193350000 2 C2_0 C -0.7449110603 0.7188204451 0.5916691019 C3 0.4659746000 2 H0_0 H -0.9291682194 0.9499977929 0.6200515618 H 0.3325750000 0 C0_0 C -0.9652359594 1.1866908025 0.6763016677 C2 0.5043514000 1 H1_0 H -0.3975500489 0.9132941506 0.7475688857 H 0.0677642000 0 H2_0 H -0.2336544094 0.8905734603 0.7154903289 H 0.0677642000 0 H3_0 H -0.3455424813 0.5129952556 0.7285897025 H 0.0677642000 0 H8_0 H -0.7203111976 1.1132604376 0.7294740519 H 0.1201610000 0 C3_0 C -0.8692654868 0.7294782245 0.5646813281 C3 -0.3694294000 2 C7_0 C -0.5720822829 0.5666695933 0.5859859563 C3 -0.1393062000 2 N2_0 N -1.1074544799 1.3246168186 0.6744417069 N -0.4826460000 1 N1_0 N -1.0464222257 0.8874345926 0.5666259093 N 0.6580224000 2 C4_0 C -0.8192565610 0.5912013065 0.5343716779 C3 -0.0094750000 2 C6_0 C -0.5259081610 0.4303053727 0.5559528082 C3 -0.1201610000 2 H7_0 H -0.4712415069 0.5547249099 0.6053634035 H 0.1201610000 0 O0_0 O -1.1003985728 1.0160423560 0.5933260124 O1 -0.3770620000 2 O1_0 O -1.1442675064 0.8998762809 0.5418177447 O1 -0.3770620000 2 C5_0 C -0.6498140812 0.4412667176 0.5298815339 C3 -0.1201610000 2 H4_0 H -0.9172698905 0.6048338438 0.5145741059 H 0.1201610000 0 H6_0 H -0.3918947415 0.3111497460 0.5528814430 H 0.1201610000 0 H5_0 H -0.6143423593 0.3324353109 0.5063149438 H 0.1201610000 0 H8_1 H -0.6619565957 0.6057160078 0.7664956369 H 0.1201610000 0 C10_1 C -0.7049307933 0.5124717653 0.7902413498 C3 -0.1193350000 2 C9_1 C -0.5954600379 0.5423429894 0.8188555818 C3 -0.4854364000 2 C11_1 C -0.8724206601 0.3657070744 0.7958526973 C3 0.0995224000 2 C0_1 C -0.4226632748 0.7025845455 0.8202868474 C2 0.5043514000 1 C8_1 C -0.6830364756 0.4098077944 0.8463514607 C3 0.4517458000 2 S0_1 S -0.8985746692 0.2571687055 0.8365488160 S2 -0.0456008000 3 C1_1 C -1.0213898233 0.3019360485 0.7718947325 C4 -0.1639421000 3 N2_1 N -0.2811903467 0.8434538150 0.8216480200 N -0.4826460000 1 N0_1 N -0.6001024800 0.3729059816 0.8761963373 N -0.5066723000 2 H1_1 H -1.0435569174 0.0258866210 0.7679972450 H 0.0677642000 0 H2_1 H -0.9860577225 0.4207049539 0.7484864520 H 0.0677642000 0 H3_1 H -1.1517425680 0.4098477690 0.7803515410 H 0.0677642000 0 C2_1 C -0.6790868259 0.3831927031 0.9065202880 C3 0.4659746000 2 H0_1 H -0.4630910433 0.3084453715 0.8768418777 H 0.3325750000 0 C3_1 C -0.5821626023 0.2646427783 0.9345634477 C3 -0.3694294000 2 C7_1 C -0.8570310590 0.5150160184 0.9115515164 C3 -0.1393062000 2 N1_1 N -0.4026430182 0.1162459255 0.9323373503 N 0.6580224000 2 C4_1 C -0.6617939375 0.2839867969 0.9656513284 C3 -0.0094750000 2 C6_1 C -0.9332019108 0.5323896876 0.9423476955 C3 -0.1201610000 2 H7_1 H -0.9341084545 0.6129735011 0.8908972522 H 0.1201610000 0 O0_1 O -0.3367875404 -0.0297016838 0.9566884063 O1 -0.3770620000 2 O1_1 O -0.3155575359 0.1326958213 0.9057706006 O1 -0.3770620000 2 C5_1 C -0.8353759248 0.4178097524 0.9696779718 C3 -0.1201610000 2 H4_1 H -0.5826973074 0.1942753017 0.9863365487 H 0.1201610000 0 H6_1 H -1.0690642461 0.6447720354 0.9451521343 H 0.1201610000 0 H5_1 H -0.8934175063 0.4388977494 0.9939931346 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_295 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3432969090 _cell_length_b 11.1672884615 _cell_length_c 13.2824954989 _cell_angle_alpha 76.7038916328 _cell_angle_beta 95.2304176644 _cell_angle_gamma 102.2370926091 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7893110160 0.7742439899 0.4784096701 S2 -0.0456008000 3 C8_0 C 0.5963111958 0.7768169241 0.5134914762 C3 0.4517458000 2 C11_0 C 0.7133069056 0.6674395130 0.4003888797 C3 0.0995224000 2 N0_0 N 0.5559962987 0.8507233238 0.5728555845 N -0.5066723000 2 C9_0 C 0.4770509164 0.6940860122 0.4675599592 C3 -0.4854364000 2 C1_0 C 0.8267930114 0.6289179982 0.3392490252 C4 -0.1639421000 3 C10_0 C 0.5458723993 0.6329592151 0.4037113953 C3 -0.1193350000 2 C2_0 C 0.6492405325 0.9290891006 0.6303855627 C3 0.4659746000 2 H0_0 H 0.4317423482 0.8464306998 0.5788735475 H 0.3325750000 0 C0_0 C 0.3086880558 0.6780233504 0.4840816347 C2 0.5043514000 1 H1_0 H 0.8535552971 0.6976324779 0.2659063674 H 0.0677642000 0 H2_0 H 0.7691136505 0.5391301222 0.3194935214 H 0.0677642000 0 H3_0 H 0.9436531071 0.6201817276 0.3824815855 H 0.0677642000 0 H8_0 H 0.4744855666 0.5643384710 0.3623984120 H 0.1201610000 0 C3_0 C 0.5721866928 0.9980634072 0.6841950371 C3 -0.3694294000 2 C7_0 C 0.8224107929 0.9456190489 0.6426677858 C3 -0.1393062000 2 N2_0 N 0.1699802233 0.6687902780 0.4992639023 N -0.4826460000 1 N1_0 N 0.3977899017 0.9840521192 0.6852028938 N 0.6580224000 2 C4_0 C 0.6668696417 1.0804514427 0.7424734198 C3 -0.0094750000 2 C6_0 C 0.9127786659 1.0256716316 0.7018433657 C3 -0.1201610000 2 H7_0 H 0.8872599931 0.8929470788 0.6064952602 H 0.1201610000 0 O0_0 O 0.3053730829 0.9131488435 0.6322763356 O1 -0.3770620000 2 O1_0 O 0.3388299588 1.0412149390 0.7386984831 O1 -0.3770620000 2 C5_0 C 0.8355205456 1.0953025337 0.7515240343 C3 -0.1201610000 2 H4_0 H 0.6021348485 1.1303620373 0.7813442325 H 0.1201610000 0 H6_0 H 1.0456947588 1.0331649573 0.7096644817 H 0.1201610000 0 H5_0 H 0.9059972620 1.1588221158 0.7979543455 H 0.1201610000 0 H6_1 H 0.8901006100 0.5160004969 0.6569644631 H 0.1201610000 0 C6_1 C 0.8999843218 0.5479728232 0.7293096391 C3 -0.1201610000 2 C5_1 C 1.0146496127 0.6567575881 0.7400448998 C3 -0.1201610000 2 C7_1 C 0.7998032334 0.4805462042 0.8090017467 C3 -0.1393062000 2 C4_1 C 1.0273748884 0.6962738646 0.8320871580 C3 -0.0094750000 2 H5_1 H 1.0930082829 0.7085572268 0.6768179056 H 0.1201610000 0 C2_1 C 0.8080002301 0.5184914098 0.9040256800 C3 0.4659746000 2 H7_1 H 0.7134210549 0.3963960392 0.7980004536 H 0.1201610000 0 C3_1 C 0.9268805122 0.6291425015 0.9142800365 C3 -0.3694294000 2 H4_1 H 1.1147318093 0.7799597778 0.8434855142 H 0.1201610000 0 N0_1 N 0.7100387866 0.4553331542 0.9846247721 N -0.5066723000 2 N1_1 N 0.9506356978 0.6764098276 1.0074922225 N 0.6580224000 2 C8_1 C 0.5859652770 0.3516877422 0.9963268974 C3 0.4517458000 2 H0_1 H 0.7377183272 0.4987555034 1.0471991961 H 0.3325750000 0 O0_1 O 0.8615889609 0.6211403560 1.0834853972 O1 -0.3770620000 2 O1_1 O 1.0590871850 0.7709948795 1.0125169851 O1 -0.3770620000 2 S0_1 S 0.5057535198 0.2631620497 0.9058537013 S2 -0.0456008000 3 C9_1 C 0.5001158798 0.3042200057 1.0878851371 C3 -0.4854364000 2 C11_1 C 0.3601344744 0.1634564436 0.9884499608 C3 0.0995224000 2 C0_1 C 0.5322921659 0.3578965568 1.1755227162 C2 0.5043514000 1 C10_1 C 0.3724874708 0.1982846657 1.0813898618 C3 -0.1193350000 2 C1_1 C 0.2423785092 0.0580607974 0.9551529097 C4 -0.1639421000 3 N2_1 N 0.5550254082 0.4020863049 1.2487196556 N -0.4826460000 1 H8_1 H 0.2911188991 0.1509255087 1.1440089342 H 0.1201610000 0 H1_1 H 0.1587749500 0.0104159756 1.0174553625 H 0.0677642000 0 H2_1 H 0.1688031538 0.0911586238 0.8854545736 H 0.0677642000 0 H3_1 H 0.3046746886 -0.0115820820 0.9375223717 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_296 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.7640064379 _cell_length_b 9.4475531895 _cell_length_c 15.1673971111 _cell_angle_alpha 79.7536119459 _cell_angle_beta 99.1671404831 _cell_angle_gamma 104.4776097665 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3983112915 0.4757441133 0.1425519909 S2 -0.0456008000 3 C8_0 C 0.1939359603 0.4306309202 0.1354518553 C3 0.4517458000 2 C11_0 C 0.4201579459 0.5686336476 0.2345690556 C3 0.0995224000 2 N0_0 N 0.0881218747 0.3539161056 0.0741259276 N -0.5066723000 2 C9_0 C 0.1452197724 0.4891888149 0.2024794434 C3 -0.4854364000 2 C1_0 C 0.5812110038 0.6388008226 0.2759618565 C4 -0.1639421000 3 C10_0 C 0.2751530115 0.5658201625 0.2583884631 C3 -0.1193350000 2 C2_0 C 0.1074720375 0.2758279635 0.0104322203 C3 0.4659746000 2 H0_0 H -0.0314469170 0.3473234389 0.0759300214 H 0.3325750000 0 C0_0 C -0.0156317655 0.4738323842 0.2116543860 C2 0.5043514000 1 H1_0 H 0.6070129792 0.7596297198 0.2577844342 H 0.0677642000 0 H2_0 H 0.6744275109 0.5985668026 0.2545146234 H 0.0677642000 0 H3_0 H 0.5866736133 0.6164607257 0.3497801759 H 0.0677642000 0 H8_0 H 0.2621205190 0.6157557757 0.3152390638 H 0.1201610000 0 C3_0 C -0.0282969880 0.2042345782 -0.0450743341 C3 -0.3694294000 2 C7_0 C 0.2570274923 0.2587696749 -0.0037854700 C3 -0.1393062000 2 N2_0 N -0.1498215149 0.4619752450 0.2182536635 N -0.4826460000 1 N1_0 N -0.1874343483 0.2100332566 -0.0368326951 N 0.6580224000 2 C4_0 C -0.0101275530 0.1228868402 -0.1102053003 C3 -0.0094750000 2 C6_0 C 0.2718947552 0.1765568933 -0.0676518436 C3 -0.1201610000 2 H7_0 H 0.3636817651 0.3096711876 0.0368191517 H 0.1201610000 0 O0_0 O -0.2105328493 0.2795975363 0.0223037943 O1 -0.3770620000 2 O1_0 O -0.3004551612 0.1467837134 -0.0874347083 O1 -0.3770620000 2 C5_0 C 0.1379495836 0.1083842321 -0.1220838743 C3 -0.1201610000 2 H4_0 H -0.1165147976 0.0707571246 -0.1505396878 H 0.1201610000 0 H6_0 H 0.3902290921 0.1655189697 -0.0748425649 H 0.1201610000 0 H5_0 H 0.1482480985 0.0448773042 -0.1733277322 H 0.1201610000 0 H3_1 H 0.6425428780 0.2180509973 0.1583463874 H 0.0677642000 0 C1_1 C 0.5602104298 0.1126730319 0.1772400977 C4 -0.1639421000 3 C11_1 C 0.4995724745 0.1159645018 0.2629391118 C3 0.0995224000 2 H1_1 H 0.6253084837 0.0247213282 0.1854616369 H 0.0677642000 0 H2_1 H 0.4647748482 0.0921935354 0.1215290639 H 0.0677642000 0 S0_1 S 0.3452340604 -0.0235836198 0.3027948335 S2 -0.0456008000 3 C10_1 C 0.5537783483 0.2165349514 0.3218764744 C3 -0.1193350000 2 C8_1 C 0.3521838693 0.0513789030 0.3997314842 C3 0.4517458000 2 C9_1 C 0.4722417276 0.1816196879 0.4000175100 C3 -0.4854364000 2 H8_1 H 0.6508279188 0.3125912918 0.3099316913 H 0.1201610000 0 N0_1 N 0.2615128651 -0.0046166177 0.4692064399 N -0.5066723000 2 C0_1 C 0.5140523362 0.2642198954 0.4723373856 C2 0.5043514000 1 C2_1 C 0.1366444747 -0.1240983435 0.4809785892 C3 0.4659746000 2 H0_1 H 0.2877208977 0.0520977365 0.5244436890 H 0.3325750000 0 N2_1 N 0.5536374095 0.3313479031 0.5332331090 N -0.4826460000 1 C3_1 C 0.0614072880 -0.1560892513 0.5619920361 C3 -0.3694294000 2 C7_1 C 0.0732086136 -0.2197923494 0.4157088578 C3 -0.1393062000 2 N1_1 N 0.1121729729 -0.0681451879 0.6339036624 N 0.6580224000 2 C4_1 C -0.0699914274 -0.2756624958 0.5736158487 C3 -0.0094750000 2 C6_1 C -0.0551399497 -0.3376212663 0.4291082780 C3 -0.1201610000 2 H7_1 H 0.1243737570 -0.1997148741 0.3527022416 H 0.1201610000 0 O0_1 O 0.0409683301 -0.1021042085 0.7023300489 O1 -0.3770620000 2 O1_1 O 0.2281101396 0.0428589639 0.6264722862 O1 -0.3770620000 2 C5_1 C -0.1288238065 -0.3664772802 0.5082326074 C3 -0.1201610000 2 H4_1 H -0.1240734064 -0.2930830910 0.6355528414 H 0.1201610000 0 H6_1 H -0.0995226721 -0.4079486533 0.3765753261 H 0.1201610000 0 H5_1 H -0.2314837687 -0.4580083178 0.5178730286 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_297 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.1670439158 _cell_length_b 3.9933126680 _cell_length_c 24.7391033636 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.6105588112 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1453346089 0.4693311900 0.9854474462 S2 -0.0456008000 3 C8_0 C -1.2293524516 0.6492106040 1.0450000164 C3 0.4517458000 2 C11_0 C -1.2506701053 0.4906991022 0.9495487022 C3 0.0995224000 2 N0_0 N -1.1794773034 0.7278141802 1.0878133578 N -0.5066723000 2 C9_0 C -1.3374299669 0.7163007371 1.0375724983 C3 -0.4854364000 2 C1_0 C -1.2294935604 0.3818691475 0.8902086977 C4 -0.1639421000 3 C10_0 C -1.3476879944 0.6234825977 0.9830506969 C3 -0.1193350000 2 C2_0 C -1.2212534584 0.6944709971 1.1444189503 C3 0.4659746000 2 H0_0 H -1.0984661080 0.8261175834 1.0779253045 H 0.3325750000 0 C0_0 C -1.4248400231 0.8809799555 1.0766776238 C2 0.5043514000 1 H1_0 H -1.2057662965 0.1164024834 0.8851130167 H 0.0677642000 0 H2_0 H -1.1598091427 0.5261240857 0.8634215518 H 0.0677642000 0 H3_0 H -1.3068946162 0.4188478845 0.8757911487 H 0.0677642000 0 H8_0 H -1.4237958915 0.6676524711 0.9685457438 H 0.1201610000 0 C3_0 C -1.1592459540 0.8223255579 1.1821605977 C3 -0.3694294000 2 C7_0 C -1.3245014484 0.5290417950 1.1680719671 C3 -0.1393062000 2 N2_0 N -1.4984292906 1.0203425869 1.1081899373 N -0.4826460000 1 N1_0 N -1.0537269589 0.9976485447 1.1632746802 N 0.6580224000 2 C4_0 C -1.2007563444 0.7856497163 1.2401785301 C3 -0.0094750000 2 C6_0 C -1.3636750907 0.4961209417 1.2253141357 C3 -0.1201610000 2 H7_0 H -1.3727824760 0.4206213428 1.1408325864 H 0.1201610000 0 O0_0 O -1.0093186894 1.0230101326 1.1111219620 O1 -0.3770620000 2 O1_0 O -1.0077371957 1.1249958501 1.1978912525 O1 -0.3770620000 2 C5_0 C -1.3027037910 0.6255107487 1.2620281460 C3 -0.1201610000 2 H4_0 H -1.1493919518 0.8850376314 1.2666533579 H 0.1201610000 0 H6_0 H -1.4428675575 0.3618939002 1.2420124666 H 0.1201610000 0 H5_0 H -1.3358824250 0.5978777524 1.3069225820 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_298 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 32.1606058286 _cell_length_b 8.1250749887 _cell_length_c 26.5934183436 _cell_angle_alpha 90.0000000000 _cell_angle_beta 137.4241766146 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2018601574 -0.0624153847 -0.6693570653 S2 -0.0456008000 3 C8_0 C -0.1656238284 0.0728434753 -0.5966427156 C3 0.4517458000 2 C11_0 C -0.2701169078 0.0484583567 -0.7286733879 C3 0.0995224000 2 N0_0 N -0.1041715580 0.0718637596 -0.5297621217 N -0.5066723000 2 C9_0 C -0.2058539520 0.1992775222 -0.6185173888 C3 -0.4854364000 2 C1_0 C -0.3241468533 -0.0069416351 -0.8068394976 C4 -0.1639421000 3 C10_0 C -0.2650994509 0.1845418721 -0.6941242609 C3 -0.1193350000 2 C2_0 C -0.0635228322 -0.0570257990 -0.4926749013 C3 0.4659746000 2 H0_0 H -0.0822637561 0.1837088671 -0.5057892312 H 0.3325750000 0 C0_0 C -0.1868464135 0.3262521193 -0.5690352301 C2 0.5043514000 1 H1_0 H -0.3631760657 0.0748548092 -0.8339707023 H 0.0677642000 0 H2_0 H -0.3370880849 -0.1343663445 -0.8093096348 H 0.0677642000 0 H3_0 H -0.3144108564 -0.0021821647 -0.8387304181 H 0.0677642000 0 H8_0 H -0.3016954090 0.2741215522 -0.7212896744 H 0.1201610000 0 C3_0 C 0.0014003227 -0.0285402447 -0.4351383092 C3 -0.3694294000 2 C7_0 C -0.0834514478 -0.2221680840 -0.5090541985 C3 -0.1393062000 2 N2_0 N -0.1687244643 0.4296531073 -0.5259788241 N -0.4826460000 1 N1_0 N 0.0270676959 0.1342858376 -0.4141808120 N 0.6580224000 2 C4_0 C 0.0430647250 -0.1610119391 -0.3975916403 C3 -0.0094750000 2 C6_0 C -0.0418637361 -0.3506586254 -0.4719959917 C3 -0.1201610000 2 H7_0 H -0.1324388249 -0.2481283385 -0.5506070194 H 0.1201610000 0 O0_0 O 0.0835181129 0.1511516920 -0.3691801480 O1 -0.3770620000 2 O1_0 O -0.0082644480 0.2576364821 -0.4419931320 O1 -0.3770620000 2 C5_0 C 0.0217617165 -0.3211588264 -0.4162051754 C3 -0.1201610000 2 H4_0 H 0.0919027251 -0.1317639331 -0.3533463347 H 0.1201610000 0 H6_0 H -0.0587911254 -0.4765147120 -0.4853405738 H 0.1201610000 0 H5_0 H 0.0534947070 -0.4245619014 -0.3874963452 H 0.1201610000 0 C0_1 C -0.2972765571 -0.3363944514 -0.6643704781 C2 0.5043514000 1 N2_1 N -0.3139061435 -0.4386499334 -0.7071276147 N -0.4826460000 1 C9_1 C -0.2802809419 -0.2096640854 -0.6158660141 C3 -0.4854364000 2 C8_1 C -0.3219479612 -0.0853432359 -0.6401642282 C3 0.4517458000 2 C10_1 C -0.2217316718 -0.1910611363 -0.5399050486 C3 -0.1193350000 2 S0_1 S -0.2878441375 0.0523080777 -0.5688489189 S2 -0.0456008000 3 N0_1 N -0.3828546851 -0.0861431630 -0.7081911144 N -0.5066723000 2 C11_1 C -0.2184381203 -0.0538581243 -0.5072679687 C3 0.0995224000 2 H8_1 H -0.1842049731 -0.2783390973 -0.5111756657 H 0.1201610000 0 C2_1 C -0.4235883093 0.0427188244 -0.7457157563 C3 0.4659746000 2 H0_1 H -0.4045074740 -0.1983423955 -0.7313987678 H 0.3325750000 0 C1_1 C -0.1650940344 0.0093567654 -0.4303091975 C4 -0.1639421000 3 C3_1 C -0.4885334268 0.0154302014 -0.8028476984 C3 -0.3694294000 2 C7_1 C -0.4034621887 0.2075509320 -0.7301501432 C3 -0.1393062000 2 H1_1 H -0.1270553787 -0.0790263995 -0.3988689466 H 0.0677642000 0 H2_1 H -0.1492567815 0.1290561674 -0.4305557916 H 0.0677642000 0 H3_1 H -0.1767945022 0.0266731219 -0.4008653700 H 0.0677642000 0 N1_1 N -0.5145143469 -0.1465736328 -0.8218668630 N 0.6580224000 2 C4_1 C -0.5299252207 0.1482431715 -0.8407594214 C3 -0.0094750000 2 C6_1 C -0.4448056331 0.3366879859 -0.7678199816 C3 -0.1201610000 2 H7_1 H -0.3544524432 0.2325181555 -0.6892006813 H 0.1201610000 0 O0_1 O -0.5702469951 -0.1614215361 -0.8617367133 O1 -0.3770620000 2 O1_1 O -0.4800742233 -0.2706870853 -0.7970428564 O1 -0.3770620000 2 C5_1 C -0.5084340673 0.3081374555 -0.8232084658 C3 -0.1201610000 2 H4_1 H -0.5788094533 0.1197187108 -0.8845286486 H 0.1201610000 0 H6_1 H -0.4275870599 0.4621161352 -0.7551982385 H 0.1201610000 0 H5_1 H -0.5400782566 0.4118096529 -0.8522587299 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_299 _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 15.3611155718 _cell_length_b 3.9842338587 _cell_length_c 38.7434668260 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.0630873785 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9059246126 0.6081538687 0.8944100549 S2 -0.0456008000 3 C8_0 C -0.7999704020 0.7454464324 0.8875101232 C3 0.4517458000 2 C11_0 C -0.8862706832 0.4683374873 0.9359735116 C3 0.0995224000 2 N0_0 N -0.7656598772 0.9060380327 0.8588106384 N -0.5066723000 2 C9_0 C -0.7509331666 0.6787030107 0.9166531210 C3 -0.4854364000 2 C1_0 C -0.9579831633 0.3164462120 0.9575923737 C4 -0.1639421000 3 C10_0 C -0.8013925179 0.5238486663 0.9439117646 C3 -0.1193350000 2 C2_0 C -0.8017229988 0.9973019102 0.8283411309 C3 0.4659746000 2 H0_0 H -0.7020225540 0.9910693683 0.8601140375 H 0.3325750000 0 C0_0 C -0.6623872924 0.7663251095 0.9186966585 C2 0.5043514000 1 H1_0 H -1.0094914862 0.5004097654 0.9638232191 H 0.0677642000 0 H2_0 H -0.9317892165 0.2221309268 0.9817207621 H 0.0677642000 0 H3_0 H -0.9891875590 0.1075530773 0.9442908993 H 0.0677642000 0 H8_0 H -0.7750224270 0.4589384482 0.9687395842 H 0.1201610000 0 C3_0 C -0.7518781235 1.1884072532 0.8032281702 C3 -0.3694294000 2 C7_0 C -0.8873352255 0.9102877559 0.8196174511 C3 -0.1393062000 2 N2_0 N -0.5889517426 0.8419616038 0.9204904753 N -0.4826460000 1 N1_0 N -0.6656927348 1.3090829176 0.8092371806 N 0.6580224000 2 C4_0 C -0.7871169295 1.2755065812 0.7714666151 C3 -0.0094750000 2 C6_0 C -0.9206549300 1.0000575736 0.7882320831 C3 -0.1201610000 2 H7_0 H -0.9291150249 0.7636405594 0.8370771986 H 0.1201610000 0 O0_0 O -0.6284287106 1.4911783023 0.7870482376 O1 -0.3770620000 2 O1_0 O -0.6293964648 1.2325714776 0.8370343457 O1 -0.3770620000 2 C5_0 C -0.8707974442 1.1825395400 0.7636615284 C3 -0.1201610000 2 H4_0 H -0.7462808070 1.4212515441 0.7535647247 H 0.1201610000 0 H6_0 H -0.9870153861 0.9227542554 0.7831577954 H 0.1201610000 0 H5_0 H -0.8972400588 1.2534838232 0.7389448565 H 0.1201610000 0 N2_1 N -1.0786660661 0.5053286922 0.8288743044 N -0.4826460000 1 C0_1 C -1.1527328430 0.5755653797 0.8310331826 C2 0.5043514000 1 C9_1 C -1.2421521010 0.6549562733 0.8329070634 C3 -0.4854364000 2 C8_1 C -1.2972888548 0.5771672571 0.8614059725 C3 0.4517458000 2 C10_1 C -1.2874359322 0.8098004724 0.8055304590 C3 -0.1193350000 2 S0_1 S -1.4027634194 0.7007402686 0.8535834258 S2 -0.0456008000 3 N0_1 N -1.2683712372 0.4170020532 0.8902027361 N -0.5066723000 2 C11_1 C -1.3746153036 0.8508041101 0.8125393212 C3 0.0995224000 2 H8_1 H -1.2552912096 0.8902378206 0.7815013877 H 0.1201610000 0 C2_1 C -1.3096999642 0.3326020084 0.9208676487 C3 0.4659746000 2 H0_1 H -1.2043178241 0.3342572422 0.8892208264 H 0.3325750000 0 C1_1 C -1.4423689400 0.9940871828 0.7902279292 C4 -0.1639421000 3 C3_1 C -1.2639249233 0.1495770305 0.9465418513 C3 -0.3694294000 2 C7_1 C -1.3970856367 0.4186292839 0.9292100017 C3 -0.1393062000 2 H1_1 H -1.4113387314 1.1046524470 0.7669812007 H 0.0677642000 0 H2_1 H -1.4808572994 1.1895567597 0.8036461407 H 0.0677642000 0 H3_1 H -1.4885085609 0.8001648812 0.7823083539 H 0.0677642000 0 N1_1 N -1.1775036342 0.0218799934 0.9405231126 N 0.6580224000 2 C4_1 C -1.3038278794 0.0780896294 0.9788644790 C3 -0.0094750000 2 C6_1 C -1.4354230223 0.3387669059 0.9609304438 C3 -0.1201610000 2 H7_1 H -1.4363351264 0.5553400348 0.9110975125 H 0.1201610000 0 O0_1 O -1.1448997916 -0.1621991248 0.9627779094 O1 -0.3770620000 2 O1_1 O -1.1363643279 0.0920915470 0.9125701209 O1 -0.3770620000 2 C5_1 C -1.3888050163 0.1722119567 0.9863656328 C3 -0.1201610000 2 H4_1 H -1.2655447400 -0.0558576313 0.9974925656 H 0.1201610000 0 H6_1 H -1.5031819902 0.4102761540 0.9656918336 H 0.1201610000 0 H5_1 H -1.4186006379 0.1157152213 1.0116008945 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 8.2162004266 _cell_length_b 8.3140141597 _cell_length_c 18.8769424878 _cell_angle_alpha 81.3372078584 _cell_angle_beta 100.6667331532 _cell_angle_gamma 111.4530635678 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7308457017 0.6135131784 0.4015833563 S2 -0.0456008000 3 C8_0 C 0.5971555707 0.6858145903 0.4396488098 C3 0.4517458000 2 C11_0 C 0.5620804730 0.5175005637 0.3343153590 C3 0.0995224000 2 N0_0 N 0.6435280891 0.7765831021 0.4994680088 N -0.5066723000 2 C9_0 C 0.4261141003 0.6353336634 0.4004737953 C3 -0.4854364000 2 C1_0 C 0.5948101544 0.4278848569 0.2785791149 C4 -0.1639421000 3 C10_0 C 0.4092007624 0.5400818110 0.3409854212 C3 -0.1193350000 2 C2_0 C 0.7937084819 0.8178641236 0.5492316828 C3 0.4659746000 2 H0_0 H 0.5478699714 0.8144977205 0.5135940934 H 0.3325750000 0 C0_0 C 0.2861274370 0.6696506620 0.4203778750 C2 0.5043514000 1 H1_0 H 0.4690647166 0.3663439382 0.2447702257 H 0.0677642000 0 H2_0 H 0.6491077434 0.3262922651 0.3030499059 H 0.0677642000 0 H3_0 H 0.6866154332 0.5181301130 0.2428484754 H 0.0677642000 0 H8_0 H 0.2865383133 0.4896313831 0.3047385686 H 0.1201610000 0 C3_0 C 0.8003603105 0.8924830437 0.6139655102 C3 -0.3694294000 2 C7_0 C 0.9469941570 0.7882045935 0.5406250484 C3 -0.1393062000 2 N2_0 N 0.1706410400 0.6981166651 0.4379457595 N -0.4826460000 1 N1_0 N 0.6537792616 0.9273442792 0.6303747702 N 0.6580224000 2 C4_0 C 0.9525033267 0.9309250016 0.6658689802 C3 -0.0094750000 2 C6_0 C 1.0956443156 0.8275315862 0.5923221122 C3 -0.1201610000 2 H7_0 H 0.9547018096 0.7360987345 0.4923996403 H 0.1201610000 0 O0_0 O 0.5165048577 0.9037596787 0.5836363571 O1 -0.3770620000 2 O1_0 O 0.6626469874 0.9800125307 0.6898680565 O1 -0.3770620000 2 C5_0 C 1.0996980384 0.8988674682 0.6557332210 C3 -0.1201610000 2 H4_0 H 0.9486184438 0.9843517248 0.7143205490 H 0.1201610000 0 H6_0 H 1.2116914643 0.8052165498 0.5822862528 H 0.1201610000 0 H5_0 H 1.2174910286 0.9299881853 0.6960119532 H 0.1201610000 0 H5_1 H 1.0013652065 0.7329041880 0.2505042612 H 0.1201610000 0 C5_1 C 1.0438930787 0.7162162324 0.2016112714 C3 -0.1201610000 2 C4_1 C 1.0544357761 0.5589003639 0.1925941577 C3 -0.0094750000 2 C6_1 C 1.0912318733 0.8546037184 0.1476691237 C3 -0.1201610000 2 C3_1 C 1.1145543115 0.5368342496 0.1308303134 C3 -0.3694294000 2 H4_1 H 1.0167334708 0.4476217416 0.2324386663 H 0.1201610000 0 C7_1 C 1.1464322182 0.8344037671 0.0857185447 C3 -0.1393062000 2 H6_1 H 1.0863241647 0.9808745892 0.1541818159 H 0.1201610000 0 N1_1 N 1.1307135399 0.3717957492 0.1285526972 N 0.6580224000 2 C2_1 C 1.1616508639 0.6760839320 0.0747943666 C3 0.4659746000 2 H7_1 H 1.1817379064 0.9450795554 0.0455397141 H 0.1201610000 0 O0_1 O 1.1709050989 0.3381864557 0.0722132849 O1 -0.3770620000 2 O1_1 O 1.1052822654 0.2635396435 0.1827073799 O1 -0.3770620000 2 N0_1 N 1.2221158036 0.6526285134 0.0157156854 N -0.5066723000 2 C8_1 C 1.2880357617 0.7632024010 -0.0420532055 C3 0.4517458000 2 H0_1 H 1.2273932011 0.5288496138 0.0192175100 H 0.3325750000 0 S0_1 S 1.2859187503 0.9713956851 -0.0666119592 S2 -0.0456008000 3 C9_1 C 1.3663017950 0.7151647309 -0.0916570495 C3 -0.4854364000 2 C11_1 C 1.3873061343 0.9951109991 -0.1426152129 C3 0.0995224000 2 C0_1 C 1.3817440305 0.5502806240 -0.0861212758 C2 0.5043514000 1 C10_1 C 1.4227075441 0.8492508426 -0.1479694205 C3 -0.1193350000 2 C1_1 C 1.4237514930 1.1561944276 -0.1930649419 C4 -0.1639421000 3 N2_1 N 1.3904409204 0.4115120129 -0.0816287189 N -0.4826460000 1 H8_1 H 1.4894780749 0.8390141726 -0.1908283459 H 0.1201610000 0 H1_1 H 1.5041287250 1.1507227395 -0.2324116178 H 0.0677642000 0 H2_1 H 1.3009411180 1.1706990536 -0.2231414822 H 0.0677642000 0 H3_1 H 1.4929053841 1.2731121702 -0.1643350605 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_301 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.3760140636 _cell_length_b 22.0689444519 _cell_length_c 7.5036317701 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.6748614776 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0714324077 0.7736966901 -0.1810616995 S2 -0.0456008000 3 C8_0 C -0.1830904498 0.7602318380 -0.1114929006 C3 0.4517458000 2 C11_0 C -0.0843791545 0.8519027456 -0.1677643236 C3 0.0995224000 2 N0_0 N -0.2241818800 0.7051031606 -0.0848046081 N -0.5066723000 2 C9_0 C -0.2285957392 0.8153202924 -0.0789511333 C3 -0.4854364000 2 C1_0 C -0.0067809960 0.8938324454 -0.2094436723 C4 -0.1639421000 3 C10_0 C -0.1711959848 0.8666477618 -0.1121720099 C3 -0.1193350000 2 C2_0 C -0.1910886054 0.6470896896 -0.0979928584 C3 0.4659746000 2 H0_0 H -0.2910700276 0.7055568617 -0.0366798180 H 0.3325750000 0 C0_0 C -0.3187564579 0.8187614641 -0.0112365328 C2 0.5043514000 1 H1_0 H 0.0211212356 0.8845371400 -0.3412994212 H 0.0677642000 0 H2_0 H 0.0507874518 0.8896885320 -0.1106774870 H 0.0677642000 0 H3_0 H -0.0328202978 0.9405498935 -0.2065429460 H 0.0677642000 0 H8_0 H -0.1934702155 0.9132561117 -0.0947505467 H 0.1201610000 0 C3_0 C -0.2437573050 0.5975716234 -0.0290331938 C3 -0.3694294000 2 C7_0 C -0.1054495762 0.6325516042 -0.1751983270 C3 -0.1393062000 2 N2_0 N -0.3927742928 0.8220027586 0.0495550925 N -0.4826460000 1 N1_0 N -0.3301827555 0.6061352805 0.0580732737 N 0.6580224000 2 C4_0 C -0.2102103127 0.5379139320 -0.0373152534 C3 -0.0094750000 2 C6_0 C -0.0738943274 0.5733131554 -0.1833325290 C3 -0.1201610000 2 H7_0 H -0.0632200378 0.6680288456 -0.2326132009 H 0.1201610000 0 O0_0 O -0.3705910499 0.6570782268 0.0489120892 O1 -0.3770620000 2 O1_0 O -0.3640741044 0.5629294936 0.1421150082 O1 -0.3770620000 2 C5_0 C -0.1261612795 0.5255135300 -0.1138146738 C3 -0.1201610000 2 H4_0 H -0.2523966169 0.5022304657 0.0188448288 H 0.1201610000 0 H6_0 H -0.0073614372 0.5641593205 -0.2443503745 H 0.1201610000 0 H5_0 H -0.1008387275 0.4791200771 -0.1191545297 H 0.1201610000 0 O0_1 O 0.1329117280 0.8053735061 0.0624715029 O1 -0.3770620000 2 N1_1 N 0.1620408680 0.7518150155 0.0379623000 N 0.6580224000 2 O1_1 O 0.1163398288 0.7070312663 0.0862596293 O1 -0.3770620000 2 C3_1 C 0.2499892729 0.7425170281 -0.0434370159 C3 -0.3694294000 2 C2_1 C 0.3103639581 0.7914437030 -0.0904618022 C3 0.4659746000 2 C4_1 C 0.2768785277 0.6819824704 -0.0695370547 C3 -0.0094750000 2 N0_1 N 0.2819382685 0.8501333015 -0.0683346850 N -0.5066723000 2 C7_1 C 0.3982720968 0.7757123508 -0.1558840302 C3 -0.1393062000 2 C5_1 C 0.3626926476 0.6684986768 -0.1370664029 C3 -0.1201610000 2 H4_1 H 0.2279099235 0.6466601978 -0.0346136530 H 0.1201610000 0 C8_1 C 0.3246693075 0.9046631432 -0.0968136262 C3 0.4517458000 2 H0_1 H 0.2173773529 0.8515787194 -0.0100557972 H 0.3325750000 0 C6_1 C 0.4239468784 0.7158314544 -0.1781846263 C3 -0.1201610000 2 H7_1 H 0.4482246027 0.8109256833 -0.1866348549 H 0.1201610000 0 H5_1 H 0.3827338817 0.6215150151 -0.1569876324 H 0.1201610000 0 S0_1 S 0.4232368938 0.9183349184 -0.2174630479 S2 -0.0456008000 3 C9_1 C 0.2892722514 0.9594015901 -0.0312416835 C3 -0.4854364000 2 H6_1 H 0.4923180886 0.7056982427 -0.2298246349 H 0.1201610000 0 C11_1 C 0.4171648341 0.9963305960 -0.1829076107 C3 0.0995224000 2 C0_1 C 0.2099982604 0.9614112736 0.0742948988 C2 0.5043514000 1 C10_1 C 0.3427556999 1.0107297590 -0.0818350691 C3 -0.1193350000 2 C1_1 C 0.4868541637 1.0387843236 -0.2568807379 C4 -0.1639421000 3 N2_1 N 0.1438078233 0.9617183008 0.1619294003 N -0.4826460000 1 H8_1 H 0.3276557116 1.0569389686 -0.0421217587 H 0.1201610000 0 H1_1 H 0.4838231930 1.0393320855 -0.4034100596 H 0.0677642000 0 H2_1 H 0.5580730177 1.0265090234 -0.2144315953 H 0.0677642000 0 H3_1 H 0.4717633926 1.0846683688 -0.2091617365 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_302 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.8248823770 _cell_length_b 3.8956029538 _cell_length_c 78.1372019840 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.0648143711 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1114251430 0.8444966739 0.0444421669 S2 -0.0456008000 3 C8_0 C -0.2130243270 0.8157498015 0.0493884378 C3 0.4517458000 2 C11_0 C -0.1444562828 0.6595881056 0.0239730303 C3 0.0995224000 2 N0_0 N -0.2386035765 0.9268678425 0.0642527843 N -0.5066723000 2 C9_0 C -0.2702906679 0.6620823831 0.0355554422 C3 -0.4854364000 2 C1_0 C -0.0825827419 0.6004372102 0.0120891925 C4 -0.1639421000 3 C10_0 C -0.2299905762 0.5769579801 0.0212682216 C3 -0.1193350000 2 C2_0 C -0.1950606636 1.0886867484 0.0789030821 C3 0.4659746000 2 H0_0 H -0.3032551280 0.8970333836 0.0647732431 H 0.3325750000 0 C0_0 C -0.3571620808 0.5953496691 0.0360375942 C2 0.5043514000 1 H1_0 H -0.1158175831 0.4709082882 0.0002113922 H 0.0677642000 0 H2_0 H -0.0281875705 0.4403421380 0.0183511264 H 0.0677642000 0 H3_0 H -0.0554191828 0.8415845049 0.0082582277 H 0.0677642000 0 H8_0 H -0.2642743921 0.4575702999 0.0093678749 H 0.1201610000 0 C3_0 C -0.2403655063 1.1982288815 0.0921963927 C3 -0.3694294000 2 C7_0 C -0.1057827513 1.1577946822 0.0818246289 C3 -0.1393062000 2 N2_0 N -0.4292709039 0.5371316611 0.0365443679 N -0.4826460000 1 N1_0 N -0.3312600230 1.1476775837 0.0909362975 N 0.6580224000 2 C4_0 C -0.1965398559 1.3630930206 0.1073283771 C3 -0.0094750000 2 C6_0 C -0.0639740546 1.3204334270 0.0968294617 C3 -0.1201610000 2 H7_0 H -0.0677180054 1.0799998720 0.0722964596 H 0.1201610000 0 O0_0 O -0.3671442037 1.2675773157 0.1025143996 O1 -0.3770620000 2 O1_0 O -0.3732868918 0.9812823471 0.0781457185 O1 -0.3770620000 2 C5_0 C -0.1091179420 1.4233946823 0.1097780069 C3 -0.1201610000 2 H4_0 H -0.2338520438 1.4423795050 0.1169645910 H 0.1201610000 0 H6_0 H 0.0048426587 1.3696432141 0.0983269175 H 0.1201610000 0 H5_0 H -0.0768766654 1.5533280105 0.1215558640 H 0.1201610000 0 H5_1 H 0.0830273692 0.5545826567 0.1289674277 H 0.1201610000 0 C5_1 C 0.1150036387 0.4240025925 0.1407475137 C3 -0.1201610000 2 C4_1 C 0.2023861848 0.3624912552 0.1432417124 C3 -0.0094750000 2 C6_1 C 0.0695754864 0.3214997152 0.1536583083 C3 -0.1201610000 2 C3_1 C 0.2458797490 0.1967480531 0.1583764042 C3 -0.3694294000 2 H4_1 H 0.2399299042 0.4414857628 0.1336399959 H 0.1201610000 0 C7_1 C 0.1110565297 0.1580551376 0.1686656678 C3 -0.1393062000 2 H6_1 H 0.0007947705 0.3718196507 0.1521324212 H 0.1201610000 0 N1_1 N 0.3367422332 0.1446121026 0.1596718475 N 0.6580224000 2 C2_1 C 0.2002721723 0.0875828698 0.1716280473 C3 0.4659746000 2 H7_1 H 0.0727714062 0.0807588010 0.1781635876 H 0.1201610000 0 O0_1 O 0.3784788600 -0.0224030449 0.1724687998 O1 -0.3770620000 2 O1_1 O 0.3728668258 0.2637830247 0.1481110261 O1 -0.3770620000 2 N0_1 N 0.2434696520 -0.0753813008 0.1862795611 N -0.5066723000 2 C8_1 C 0.2174488124 -0.1877091943 0.2010763339 C3 0.4517458000 2 H0_1 H 0.3081395706 -0.1061622445 0.1858003657 H 0.3325750000 0 S0_1 S 0.1157652561 -0.1572107248 0.2059649723 S2 -0.0456008000 3 C9_1 C 0.2742598603 -0.3446782806 0.2148721316 C3 -0.4854364000 2 C11_1 C 0.1481850222 -0.3460243186 0.2263523706 C3 0.0995224000 2 C0_1 C 0.3611137950 -0.4118197566 0.2143917666 C2 0.5043514000 1 C10_1 C 0.2335662822 -0.4316618796 0.2290848744 C3 -0.1193350000 2 C1_1 C 0.0861310829 -0.4038921644 0.2382069296 C4 -0.1639421000 3 N2_1 N 0.4332218120 -0.4690849964 0.2138422882 N -0.4826460000 1 H8_1 H 0.2668638452 -0.5586618307 0.2408589931 H 0.1201610000 0 H1_1 H 0.0312616516 -0.5612697847 0.2319119878 H 0.0677642000 0 H2_1 H 0.0596699961 -0.1618025910 0.2420879507 H 0.0677642000 0 H3_1 H 0.1190780507 -0.5357549395 0.2500352050 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 3.8585350551 _cell_length_b 8.3092080531 _cell_length_c 18.7270285505 _cell_angle_alpha 102.4369048138 _cell_angle_beta 89.2581459700 _cell_angle_gamma 89.8013703564 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6352709153 0.0831887426 0.7740221139 S2 -0.0456008000 3 C8_0 C 0.7713105289 0.2850483985 0.7973485386 C3 0.4517458000 2 C11_0 C 0.5271411595 0.0780033871 0.8638141371 C3 0.0995224000 2 N0_0 N 0.8784624725 0.3825020317 0.7503666815 N -0.5066723000 2 C9_0 C 0.7350538015 0.3448461294 0.8729966687 C3 -0.4854364000 2 C1_0 C 0.3903949998 -0.0755989772 0.8822576683 C4 -0.1639421000 3 C10_0 C 0.5940442269 0.2261648043 0.9098019624 C3 -0.1193350000 2 C2_0 C 1.0057885887 0.3429193181 0.6803789828 C3 0.4659746000 2 H0_0 H 0.8657623189 0.5088318158 0.7698218277 H 0.3325750000 0 C0_0 C 0.8401241873 0.5046214987 0.9074720664 C2 0.5043514000 1 H1_0 H 0.6006932523 -0.1590829472 0.8906049100 H 0.0677642000 0 H2_0 H 0.2236436863 -0.1440941485 0.8393159897 H 0.0677642000 0 H3_0 H 0.2373810994 -0.0447782382 0.9331755661 H 0.0677642000 0 H8_0 H 0.5470216529 0.2510229476 0.9685262566 H 0.1201610000 0 C3_0 C 1.0881374623 0.4695267151 0.6414487349 C3 -0.3694294000 2 C7_0 C 1.0688682336 0.1780814792 0.6428706104 C3 -0.1393062000 2 N2_0 N 0.9329201735 0.6374142153 0.9347322191 N -0.4826460000 1 N1_0 N 1.0400039782 0.6415321180 0.6726373684 N 0.6580224000 2 C4_0 C 1.2188986849 0.4284983378 0.5693142946 C3 -0.0094750000 2 C6_0 C 1.2005162233 0.1415860394 0.5722774033 C3 -0.1201610000 2 H7_0 H 1.0206606054 0.0772816979 0.6702832045 H 0.1201610000 0 O0_0 O 0.9157889629 0.6845750323 0.7371005472 O1 -0.3770620000 2 O1_0 O 1.1183719993 0.7456526961 0.6360567004 O1 -0.3770620000 2 C5_0 C 1.2735160529 0.2664386568 0.5341583852 C3 -0.1201610000 2 H4_0 H 1.2710002637 0.5297135355 0.5424729032 H 0.1201610000 0 H6_0 H 1.2472128840 0.0126556053 0.5464021536 H 0.1201610000 0 H5_0 H 1.3703166668 0.2365707811 0.4778997817 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_304 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 50.1752157318 _cell_length_b 3.8804017351 _cell_length_c 42.4891649231 _cell_angle_alpha 90.0000000000 _cell_angle_beta 145.3420744449 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1518525330 -0.0059020210 0.6668744488 S2 -0.0456008000 3 C8_0 C -0.0922079355 -0.0377964612 0.7308767584 C3 0.4517458000 2 C11_0 C -0.1449415320 0.1564851001 0.6357938801 C3 0.0995224000 2 N0_0 N -0.0703755520 -0.1346687947 0.7795168427 N -0.5066723000 2 C9_0 C -0.0679682154 0.0767357421 0.7276468213 C3 -0.4854364000 2 C1_0 C -0.1870867956 0.2420668790 0.5755744807 C4 -0.1639421000 3 C10_0 C -0.0985222194 0.1862680045 0.6732708032 C3 -0.1193350000 2 C2_0 C -0.0881774188 -0.2777936097 0.7892523103 C3 0.4659746000 2 H0_0 H -0.0351969427 -0.0748827627 0.8160016379 H 0.3325750000 0 C0_0 C -0.0186717107 0.0877392490 0.7741015803 C2 0.5043514000 1 H1_0 H -0.1760652498 0.3648126456 0.5642230844 H 0.0677642000 0 H2_0 H -0.2106943317 0.4182037163 0.5652553192 H 0.0677642000 0 H3_0 H -0.2076743192 0.0110014780 0.5496857301 H 0.0677642000 0 H8_0 H -0.0855008607 0.2785895235 0.6633715237 H 0.1201610000 0 C3_0 C -0.0597930805 -0.3071364113 0.8445241097 C3 -0.3694294000 2 C7_0 C -0.1346220729 -0.4007414703 0.7464028210 C3 -0.1393062000 2 N2_0 N 0.0223401013 0.0974210324 0.8134010153 N -0.4826460000 1 N1_0 N -0.0131829541 -0.1713368970 0.8916945807 N 0.6580224000 2 C4_0 C -0.0778724409 -0.4567885938 0.8545860598 C3 -0.0094750000 2 C6_0 C -0.1518522032 -0.5432103524 0.7571519506 C3 -0.1201610000 2 H7_0 H -0.1579029304 -0.3896994047 0.7035925596 H 0.1201610000 0 O0_0 O 0.0061602306 -0.0520532070 0.8858794792 O1 -0.3770620000 2 O1_0 O 0.0071707777 -0.1674453974 0.9374485093 O1 -0.3770620000 2 C5_0 C -0.1235027276 -0.5732455633 0.8115395225 C3 -0.1201610000 2 H4_0 H -0.0544362196 -0.4746990436 0.8974442410 H 0.1201610000 0 H6_0 H -0.1879090177 -0.6341184438 0.7227476224 H 0.1201610000 0 H5_0 H -0.1378556175 -0.6867976869 0.8189348824 H 0.1201610000 0 O1_1 O -0.2461356060 -0.5391909227 0.5836821052 O1 -0.3770620000 2 N1_1 N -0.2666028102 -0.3678256789 0.5845784771 N 0.6580224000 2 O0_1 O -0.2468841114 -0.3026464834 0.6298183471 O1 -0.3770620000 2 C3_1 C -0.3131606741 -0.2470635954 0.5337782633 C3 -0.3694294000 2 C2_1 C -0.3404916895 -0.0760781824 0.5309384484 C3 0.4659746000 2 C4_1 C -0.3319703402 -0.3140798369 0.4855304612 C3 -0.0094750000 2 N0_1 N -0.3214077934 -0.0081546726 0.5784417287 N -0.5066723000 2 C7_1 C -0.3868637431 0.0138696946 0.4774617631 C3 -0.1393062000 2 C5_1 C -0.3772763169 -0.2210798281 0.4341941550 C3 -0.1201610000 2 H4_1 H -0.3095938550 -0.4469011083 0.4905136632 H 0.1201610000 0 C8_1 C -0.3407990020 0.1243230133 0.5865842844 C3 0.4517458000 2 H0_1 H -0.2868582700 -0.0898120407 0.6132647915 H 0.3325750000 0 C6_1 C -0.4046708002 -0.0570637619 0.4306149322 C3 -0.1201610000 2 H7_1 H -0.4094924148 0.1472033756 0.4720446928 H 0.1201610000 0 H5_1 H -0.3922348234 -0.2800056342 0.3967305489 H 0.1201610000 0 S0_1 S -0.3978892951 0.2610929694 0.5357003198 S2 -0.0456008000 3 C9_1 C -0.3159601682 0.1631343109 0.6390443545 C3 -0.4854364000 2 H6_1 H -0.4403947787 0.0197944069 0.3903328504 H 0.1201610000 0 C11_1 C -0.3896229464 0.3627492577 0.5831292001 C3 0.0995224000 2 C0_1 C -0.2684306667 0.0694233981 0.6885105325 C2 0.5043514000 1 C10_1 C -0.3444553388 0.2975467101 0.6361698021 C3 -0.1193350000 2 C1_1 C -0.4298648858 0.4986232186 0.5627130659 C4 -0.1639421000 3 N2_1 N -0.2289989419 -0.0110679444 0.7290114041 N -0.4826460000 1 H8_1 H -0.3308184936 0.3435059252 0.6730099034 H 0.1201610000 0 H1_1 H -0.4596211806 0.3182176938 0.5340724775 H 0.0677642000 0 H2_1 H -0.4430568509 0.7422243306 0.5401700495 H 0.0677642000 0 H3_1 H -0.4189272497 0.5412318901 0.5977327342 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_305 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 24.7972464575 _cell_length_b 3.9245819632 _cell_length_c 29.0862221653 _cell_angle_alpha 90.0000000000 _cell_angle_beta 123.4577711825 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6376607088 0.5998989737 0.9170647725 S2 -0.0456008000 3 C8_0 C 0.6483265561 0.6393702207 0.9806135113 C3 0.4517458000 2 C11_0 C 0.5611410067 0.4241529057 0.8871137522 C3 0.0995224000 2 N0_0 N 0.7025642243 0.7568933579 1.0281883692 N -0.5066723000 2 C9_0 C 0.5936758805 0.5157293330 0.9782698084 C3 -0.4854364000 2 C1_0 C 0.5236478223 0.3273534020 0.8276267785 C4 -0.1639421000 3 C10_0 C 0.5445647521 0.3947060917 0.9247239645 C3 -0.1193350000 2 C2_0 C 0.7573025354 0.9144483816 1.0378570884 C3 0.4659746000 2 H0_0 H 0.7047867660 0.7205251161 1.0645015596 H 0.3325750000 0 C0_0 C 0.5893420314 0.5117685131 1.0246099052 C2 0.5043514000 1 H1_0 H 0.5509771611 0.1487399569 0.8187759685 H 0.0677642000 0 H2_0 H 0.5122603652 0.5502343997 0.8007577229 H 0.0677642000 0 H3_0 H 0.4780443391 0.2064549062 0.8164044080 H 0.0677642000 0 H8_0 H 0.4987128652 0.2936033131 0.9154679035 H 0.1201610000 0 C3_0 C 0.8085202639 1.0019299568 1.0930879709 C3 -0.3694294000 2 C7_0 C 0.7666708073 1.0019676152 0.9956021521 C3 -0.1393062000 2 N2_0 N 0.5871301622 0.5101487181 1.0638123760 N -0.4826460000 1 N1_0 N 0.8065138885 0.9239945210 1.1402079758 N 0.6580224000 2 C4_0 C 0.8646938423 1.1668021088 1.1036505778 C3 -0.0094750000 2 C6_0 C 0.8225972406 1.1608304350 1.0070919913 C3 -0.1201610000 2 H7_0 H 0.7294146383 0.9495234227 0.9526997520 H 0.1201610000 0 O0_0 O 0.8527896854 1.0073226906 1.1870042373 O1 -0.3770620000 2 O1_0 O 0.7577740892 0.7679783126 1.1335200033 O1 -0.3770620000 2 C5_0 C 0.8722835047 1.2442343256 1.0613159547 C3 -0.1201610000 2 H4_0 H 0.9013999834 1.2282225151 1.1463351540 H 0.1201610000 0 H6_0 H 0.8275463859 1.2248980538 0.9732478946 H 0.1201610000 0 H5_0 H 0.9155777647 1.3709019882 1.0690393090 H 0.1201610000 0 O0_1 O 0.6635799413 1.1178570178 0.8392448023 O1 -0.3770620000 2 N1_1 N 0.7039300703 1.3040349577 0.8383891390 N 0.6580224000 2 O1_1 O 0.7537256019 1.4114416355 0.8826602098 O1 -0.3770620000 2 C3_1 C 0.6943423059 1.3933364420 0.7867619564 C3 -0.3694294000 2 C2_1 C 0.7422306834 1.5705982392 0.7827124381 C3 0.4659746000 2 C4_1 C 0.6361643148 1.2836812126 0.7392154031 C3 -0.0094750000 2 N0_1 N 0.7979245959 1.6839497227 0.8294044163 N -0.5066723000 2 C7_1 C 0.7285817670 1.6144448080 0.7290590036 C3 -0.1393062000 2 C5_1 C 0.6239943680 1.3389849104 0.6875057700 C3 -0.1201610000 2 H4_1 H 0.6021929912 1.1489661142 0.7451792818 H 0.1201610000 0 C8_1 C 0.8521728593 1.8373539667 0.8372374439 C3 0.4517458000 2 H0_1 H 0.7989830920 1.6212810943 0.8645254754 H 0.3325750000 0 C6_1 C 0.6712652298 1.5021026598 0.6829371191 C3 -0.1201610000 2 H7_1 H 0.7631971547 1.7374100964 0.7226732548 H 0.1201610000 0 H5_1 H 0.5795087964 1.2495369336 0.6506778050 H 0.1201610000 0 S0_1 S 0.8625829267 1.9824658610 0.7866622549 S2 -0.0456008000 3 C9_1 C 0.9082466822 1.8975353948 0.8896361548 C3 -0.4854364000 2 H6_1 H 0.6628477769 1.5424918085 0.6424649328 H 0.1201610000 0 C11_1 C 0.9413177209 2.1144483624 0.8341841212 C3 0.0995224000 2 C0_1 C 0.9139689100 1.7956773599 0.9386791048 C2 0.5043514000 1 C10_1 C 0.9584777834 2.0547437500 0.8870228372 C3 -0.1193350000 2 C1_1 C 0.9802318602 2.2614850986 0.8140781800 C4 -0.1639421000 3 N2_1 N 0.9173893643 1.7050837724 0.9785873974 N -0.4826460000 1 H8_1 H 1.0053004034 2.1198222776 0.9237728296 H 0.1201610000 0 H1_1 H 0.9877928304 2.0754226732 0.7897963595 H 0.0677642000 0 H2_1 H 0.9564070294 2.4839061818 0.7874604348 H 0.0677642000 0 H3_1 H 1.0278141140 2.3376889894 0.8493735452 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_306 _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 3.9088585191 _cell_length_b 7.2500976591 _cell_length_c 83.0235735901 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8517632276 0.8842145711 0.8315675382 S2 -0.0456008000 3 C8_0 C 1.0047506913 1.1000328721 0.8264809454 C3 0.4517458000 2 C11_0 C 0.9600331013 0.9112520409 0.8517464855 C3 0.0995224000 2 N0_0 N 1.0018940353 1.1815397224 0.8115889217 N -0.5066723000 2 C9_0 C 1.1414155525 1.1883102612 0.8400883179 C3 -0.4854364000 2 C1_0 C 0.8903205947 0.7626972665 0.8637094336 C4 -0.1639421000 3 C10_0 C 1.1107497637 1.0790160316 0.8542984222 C3 -0.1193350000 2 C2_0 C 0.8850269903 1.1230020524 0.7968935432 C3 0.4659746000 2 H0_0 H 1.1078510990 1.3125775748 0.8107914050 H 0.3325750000 0 C0_0 C 1.3004070237 1.3622194088 0.8394215330 C2 0.5043514000 1 H1_0 H 0.6159983142 0.7316163465 0.8645811576 H 0.0677642000 0 H2_0 H 0.9820888515 0.8056408516 0.8756314781 H 0.0677642000 0 H3_0 H 1.0188446886 0.6337336897 0.8603354712 H 0.0677642000 0 H8_0 H 1.1990104672 1.1254010408 0.8660308746 H 0.1201610000 0 C3_0 C 0.9214525388 1.2399002462 0.7830334915 C3 -0.3694294000 2 C7_0 C 0.7262995793 0.9501333790 0.7944172687 C3 -0.1393062000 2 N2_0 N 1.4382003443 1.5055355549 0.8387038399 N -0.4826460000 1 N1_0 N 1.0782575509 1.4186360966 0.7837705786 N 0.6580224000 2 C4_0 C 0.8094606468 1.1807065062 0.7677907386 C3 -0.0094750000 2 C6_0 C 0.6136403606 0.8956349545 0.7793383096 C3 -0.1201610000 2 H7_0 H 0.6898457446 0.8558278693 0.8044531512 H 0.1201610000 0 O0_0 O 1.0955955229 1.5141278823 0.7712947876 O1 -0.3770620000 2 O1_0 O 1.1991955146 1.4766413874 0.7970256780 O1 -0.3770620000 2 C5_0 C 0.6562175890 1.0105849080 0.7658671693 C3 -0.1201610000 2 H4_0 H 0.8509853200 1.2722111722 0.7576013344 H 0.1201610000 0 H6_0 H 0.4890408070 0.7618890256 0.7780735966 H 0.1201610000 0 H5_0 H 0.5727061874 0.9672336577 0.7539549890 H 0.1201610000 0 H2_1 H 0.7131740338 1.3344426650 0.8761636695 H 0.0677642000 0 C1_1 C 0.8085754066 1.3762560419 0.8880537704 C4 -0.1639421000 3 C11_1 C 0.7421160083 1.2265907777 0.8999514201 C3 0.0995224000 2 H1_1 H 0.6814055406 1.5049781429 0.8915982292 H 0.0677642000 0 H3_1 H 1.0826987406 1.4071973085 0.8870210692 H 0.0677642000 0 S0_1 S 0.8599440557 1.2503880006 0.9200488569 S2 -0.0456008000 3 C10_1 C 0.5886476435 1.0596217839 0.8973624645 C3 -0.1193350000 2 C8_1 C 0.7089352679 1.0338287940 0.9250180665 C3 0.4517458000 2 C9_1 C 0.5639929559 0.9482187246 0.9114695351 C3 -0.4854364000 2 H8_1 H 0.4943011258 1.0153392793 0.8856735134 H 0.1201610000 0 N0_1 N 0.7237006064 0.9482588458 0.9397153518 N -0.5066723000 2 C0_1 C 0.4038715493 0.7746356945 0.9121460717 C2 0.5043514000 1 C2_1 C 0.8537157422 1.0019612341 0.9542982673 C3 0.4659746000 2 H0_1 H 0.6243670663 0.8155582968 0.9403283522 H 0.3325750000 0 N2_1 N 0.2649632201 0.6316762786 0.9129348874 N -0.4826460000 1 C3_1 C 0.8364536410 0.8786825831 0.9678153561 C3 -0.3694294000 2 C7_1 C 1.0078200916 1.1756033242 0.9569959559 C3 -0.1393062000 2 N1_1 N 0.6762634634 0.7009752617 0.9669674718 N 0.6580224000 2 C4_1 C 0.9708141183 0.9303180860 0.9828541024 C3 -0.0094750000 2 C6_1 C 1.1397671505 1.2234650582 0.9719035580 C3 -0.1201610000 2 H7_1 H 1.0250197636 1.2756956522 0.9472768297 H 0.1201610000 0 O0_1 O 0.5506402618 0.6454733207 0.9537306517 O1 -0.3770620000 2 O1_1 O 0.6589679288 0.6040164209 0.9793574184 O1 -0.3770620000 2 C5_1 C 1.1227778498 1.1004870203 0.9849620859 C3 -0.1201610000 2 H4_1 H 0.9524592144 0.8329679734 0.9927661977 H 0.1201610000 0 H6_1 H 1.2606698011 1.3579777819 0.9733413265 H 0.1201610000 0 H5_1 H 1.2285946850 1.1372631607 0.9966548546 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 17.9541460737 _cell_length_b 4.2140062510 _cell_length_c 35.4781737967 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.1621210495 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0931607825 0.3713746614 0.1215665681 S2 -0.0456008000 3 C8_0 C -0.9844393496 0.4083817851 0.0888282048 C3 0.4517458000 2 C11_0 C -1.1167937773 0.5902939383 0.0870602153 C3 0.0995224000 2 N0_0 N -0.9214275314 0.2865177486 0.0957735719 N -0.5066723000 2 C9_0 C -0.9678153780 0.5892023168 0.0523004248 C3 -0.4854364000 2 C1_0 C -1.2063806555 0.6601405107 0.0981262060 C4 -0.1639421000 3 C10_0 C -1.0436953447 0.6876684564 0.0519479889 C3 -0.1193350000 2 C2_0 C -0.9228563071 0.0989358337 0.1277385486 C3 0.4659746000 2 H0_0 H -0.8591071437 0.3333007513 0.0724528662 H 0.3325750000 0 C0_0 C -0.8852293352 0.6759134360 0.0205719468 C2 0.5043514000 1 H1_0 H -1.2065879753 0.7995991363 0.0720477852 H 0.0677642000 0 H2_0 H -1.2395053339 0.8000916101 0.1278852421 H 0.0677642000 0 H3_0 H -1.2440184004 0.4441459798 0.1024696427 H 0.0677642000 0 H8_0 H -1.0437973840 0.8304986102 0.0264499369 H 0.1201610000 0 C3_0 C -0.8445088784 -0.0022294435 0.1255435241 C3 -0.3694294000 2 C7_0 C -0.9985093967 -0.0050399940 0.1637401795 C3 -0.1393062000 2 N2_0 N -0.8169690536 0.7551635524 -0.0054536632 N -0.4826460000 1 N1_0 N -0.7626714094 0.0904097290 0.0912157766 N 0.6580224000 2 C4_0 C -0.8443366101 -0.1954381722 0.1577058411 C3 -0.0094750000 2 C6_0 C -0.9968514253 -0.1955096964 0.1951850095 C3 -0.1201610000 2 H7_0 H -1.0599883038 0.0651023121 0.1675132513 H 0.1201610000 0 O0_0 O -0.7589545511 0.2686622321 0.0615594866 O1 -0.3770620000 2 O1_0 O -0.6970247187 -0.0045599883 0.0911320189 O1 -0.3770620000 2 C5_0 C -0.9196699146 -0.2917083363 0.1925088770 C3 -0.1201610000 2 H4_0 H -0.7837145622 -0.2706311241 0.1545265154 H 0.1201610000 0 H6_0 H -1.0572997198 -0.2695646876 0.2221289234 H 0.1201610000 0 H5_0 H -0.9178915262 -0.4416505202 0.2170335009 H 0.1201610000 0 H4_1 H -1.2346280404 0.7082366562 0.2089633901 H 0.1201610000 0 C4_1 C -1.2891433044 0.5693618287 0.2313930915 C3 -0.0094750000 2 C3_1 C -1.3091410433 0.5733003841 0.2749315619 C3 -0.3694294000 2 C5_1 C -1.3382332745 0.4002991056 0.2182528336 C3 -0.1201610000 2 N1_1 N -1.2562342101 0.7635922387 0.2856674330 N 0.6580224000 2 C2_1 C -1.3806049173 0.3996194599 0.3066257513 C3 0.4659746000 2 C6_1 C -1.4080063963 0.2254819164 0.2489203310 C3 -0.1201610000 2 H5_1 H -1.3245259946 0.3989622505 0.1848729641 H 0.1201610000 0 O0_1 O -1.1967895751 0.9202109207 0.2569293640 O1 -0.3770620000 2 O1_1 O -1.2711483043 0.7741422893 0.3243560584 O1 -0.3770620000 2 N0_1 N -1.4005752940 0.3988273817 0.3491026116 N -0.5066723000 2 C7_1 C -1.4285205199 0.2234071211 0.2917894707 C3 -0.1393062000 2 H6_1 H -1.4457354559 0.0853054705 0.2384403346 H 0.1201610000 0 C8_1 C -1.4710505732 0.2626607414 0.3832410947 C3 0.4517458000 2 H0_1 H -1.3564836350 0.5123453631 0.3549893379 H 0.3325750000 0 H7_1 H -1.4816068977 0.0800120804 0.3146188373 H 0.1201610000 0 S0_1 S -1.4588195339 0.0399280425 0.4206462437 S2 -0.0456008000 3 C9_1 C -1.5570544851 0.2846202687 0.3946997900 C3 -0.4854364000 2 C11_1 C -1.5670051994 -0.0270529768 0.4514673853 C3 0.0995224000 2 C0_1 C -1.5871981942 0.4706447135 0.3718693015 C2 0.5043514000 1 C10_1 C -1.6108274265 0.1158478008 0.4334106647 C3 -0.1193350000 2 C1_1 C -1.6014139227 -0.2116796612 0.4923127397 C4 -0.1639421000 3 N2_1 N -1.6114612511 0.6284036468 0.3528715009 N -0.4826460000 1 H8_1 H -1.6796360992 0.1027746719 0.4475253810 H 0.1201610000 0 H1_1 H -1.6624834489 -0.3184301188 0.4993914059 H 0.0677642000 0 H2_1 H -1.5583754576 -0.4030134504 0.4905355825 H 0.0677642000 0 H3_1 H -1.6129172881 -0.0579804319 0.5196093433 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_308 _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 39.0944199510 _cell_length_b 3.9337861931 _cell_length_c 15.4109558908 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.7210034664 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0475882597 0.5879905847 0.7916232059 S2 -0.0456008000 3 C8_0 C 0.0378208484 0.4650325963 0.6902852370 C3 0.4517458000 2 C11_0 C 0.0901017546 0.4486911483 0.7677155930 C3 0.0995224000 2 N0_0 N 0.0073526558 0.5145479698 0.6578667841 N -0.5066723000 2 C9_0 C 0.0667351208 0.3133366583 0.6405168868 C3 -0.4854364000 2 C1_0 C 0.1143029400 0.4825781568 0.8337106442 C4 -0.1639421000 3 C10_0 C 0.0961966277 0.3097776433 0.6855553502 C3 -0.1193350000 2 C2_0 C -0.0230851957 0.6644071625 0.6936986733 C3 0.4659746000 2 H0_0 H 0.0069790826 0.4495370253 0.5927463657 H 0.3325750000 0 C0_0 C 0.0659794253 0.1765368951 0.5563517104 C2 0.5043514000 1 H1_0 H 0.1177071616 0.7492026579 0.8519099099 H 0.0677642000 0 H2_0 H 0.1396741048 0.3781836140 0.8068686249 H 0.0677642000 0 H3_0 H 0.1044730435 0.3456898785 0.8943871904 H 0.0677642000 0 H8_0 H 0.1210167047 0.2038868816 0.6575036981 H 0.1201610000 0 C3_0 C -0.0496443281 0.7271381169 0.6403723506 C3 -0.3694294000 2 C7_0 C -0.0301597488 0.7632170713 0.7825831443 C3 -0.1393062000 2 N2_0 N 0.0649246081 0.0577751253 0.4870216936 N -0.4826460000 1 N1_0 N -0.0469824586 0.6175483543 0.5507856650 N 0.6580224000 2 C4_0 C -0.0802974461 0.8952098803 0.6752162224 C3 -0.0094750000 2 C6_0 C -0.0607149368 0.9250634831 0.8157284933 C3 -0.1201610000 2 H7_0 H -0.0119431679 0.7051249200 0.8275783683 H 0.1201610000 0 O0_0 O -0.0202786005 0.4582481578 0.5162220318 O1 -0.3770620000 2 O1_0 O -0.0713477874 0.6767705623 0.5088045894 O1 -0.3770620000 2 C5_0 C -0.0858783740 0.9967304630 0.7618358313 C3 -0.1201610000 2 H4_0 H -0.0994611987 0.9410398998 0.6320180324 H 0.1201610000 0 H6_0 H -0.0649208872 0.9971119747 0.8847414134 H 0.1201610000 0 H5_0 H -0.1096574567 1.1293875227 0.7872104379 H 0.1201610000 0 H2_1 H 0.1404119926 0.6840800206 0.5567313544 H 0.0677642000 0 C1_1 C 0.1607611228 0.8172210226 0.5131676864 C4 -0.1639421000 3 C11_1 C 0.1868229301 0.9571882382 0.5653562180 C3 0.0995224000 2 H1_1 H 0.1725942487 0.6407707801 0.4623585481 H 0.0677642000 0 H3_1 H 0.1483713729 1.0203402906 0.4796196281 H 0.0677642000 0 S0_1 S 0.2248996196 1.1393262550 0.5133478313 S2 -0.0456008000 3 C10_1 C 0.1850671596 0.9768848041 0.6545976123 C3 -0.1193350000 2 C8_1 C 0.2381024459 1.2550825048 0.6112036310 C3 0.4517458000 2 C9_1 C 0.2139175144 1.1466272767 0.6821772797 C3 -0.4854364000 2 H8_1 H 0.1639086478 0.8711865451 0.7002055389 H 0.1201610000 0 N0_1 N 0.2675591915 1.4274174430 0.6227072087 N -0.5066723000 2 C0_1 C 0.2176356677 1.2189020652 0.7696991896 C2 0.5043514000 1 C2_1 C 0.2942587431 1.5579330715 0.5647140884 C3 0.4659746000 2 H0_1 H 0.2708197484 1.4821054316 0.6869602314 H 0.3325750000 0 N2_1 N 0.2210349291 1.2908455955 0.8417368589 N -0.4826460000 1 C3_1 C 0.3222395090 1.7302774536 0.5972098243 C3 -0.3694294000 2 C7_1 C 0.2961155840 1.5343784816 0.4727285547 C3 -0.1393062000 2 N1_1 N 0.3223189508 1.7981819232 0.6886027778 N 0.6580224000 2 C4_1 C 0.3507210051 1.8518923930 0.5393900650 C3 -0.0094750000 2 C6_1 C 0.3241150998 1.6619096288 0.4170086496 C3 -0.1201610000 2 H7_1 H 0.2753332171 1.4159061770 0.4436990085 H 0.1201610000 0 O0_1 O 0.3466873884 1.9629591376 0.7121031376 O1 -0.3770620000 2 O1_1 O 0.2973910083 1.6937516680 0.7441510010 O1 -0.3770620000 2 C5_1 C 0.3519219034 1.8168539599 0.4499608761 C3 -0.1201610000 2 H4_1 H 0.3714716476 1.9782785996 0.5666833578 H 0.1201610000 0 H6_1 H 0.3241304586 1.6411017906 0.3465759110 H 0.1201610000 0 H5_1 H 0.3740087834 1.9137915163 0.4058475809 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_309 _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 30.5921137279 _cell_length_b 3.9416624168 _cell_length_c 19.4813580872 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1724143373 0.9541178088 0.9723469684 S2 -0.0456008000 3 C8_0 C 0.2265584971 0.8671097916 0.9907148581 C3 0.4517458000 2 C11_0 C 0.1848425946 1.1222012809 0.8921366511 C3 0.0995224000 2 N0_0 N 0.2428342059 0.7094276682 1.0481215939 N -0.5066723000 2 C9_0 C 0.2533044659 0.9692599330 0.9359509537 C3 -0.4854364000 2 C1_0 C 0.1495633179 1.2458160558 0.8458274806 C4 -0.1639421000 3 C10_0 C 0.2289442010 1.1147945395 0.8807861828 C3 -0.1193350000 2 C2_0 C 0.2233070629 0.6096859552 1.1080896141 C3 0.4659746000 2 H0_0 H 0.2755453655 0.6403456635 1.0469470619 H 0.3325750000 0 C0_0 C 0.2988891984 0.9191431650 0.9347063310 C2 0.5043514000 1 H1_0 H 0.1640941943 1.3859675295 0.8028770183 H 0.0677642000 0 H2_0 H 0.1263962236 1.4137280956 0.8721695918 H 0.0677642000 0 H3_0 H 0.1305139375 1.0335195117 0.8246873303 H 0.0677642000 0 H8_0 H 0.2440922517 1.2101211269 0.8341332856 H 0.1201610000 0 C3_0 C 0.2479557373 0.4272567118 1.1588388172 C3 -0.3694294000 2 C7_0 C 0.1791630893 0.6796128265 1.1239719976 C3 -0.1393062000 2 N2_0 N 0.3366909205 0.8724472265 0.9326251842 N -0.4826460000 1 N1_0 N 0.2925355133 0.3252337466 1.1483790741 N 0.6580224000 2 C4_0 C 0.2287947194 0.3318928747 1.2214473682 C3 -0.0094750000 2 C6_0 C 0.1610196354 0.5811028406 1.1858323961 C3 -0.1201610000 2 H7_0 H 0.1585229808 0.8199529238 1.0885012400 H 0.1201610000 0 O0_0 O 0.3110035053 0.1484439118 1.1928834796 O1 -0.3770620000 2 O1_0 O 0.3120821052 0.4126910817 1.0938774661 O1 -0.3770620000 2 C5_0 C 0.1856726084 0.4083239307 1.2355683137 C3 -0.1201610000 2 H4_0 H 0.2491625878 0.1948178598 1.2577857400 H 0.1201610000 0 H6_0 H 0.1267711747 0.6408826372 1.1950187235 H 0.1201610000 0 H5_0 H 0.1712057844 0.3331649811 1.2843627703 H 0.1201610000 0 N2_1 N 0.0848542686 1.1881606009 1.0949678510 N -0.4826460000 1 C0_1 C 0.0497611813 1.3063900653 1.0916425107 C2 0.5043514000 1 C9_1 C 0.0066575706 1.4315282395 1.0882473490 C3 -0.4854364000 2 C8_1 C -0.0206190605 1.3765074374 1.0313964193 C3 0.4517458000 2 C10_1 C -0.0154222564 1.5983208063 1.1433215981 C3 -0.1193350000 2 S0_1 S -0.0724774864 1.5299135194 1.0479236628 S2 -0.0456008000 3 N0_1 N -0.0062539434 1.2186126870 0.9728111685 N -0.5066723000 2 C11_1 C -0.0584713025 1.6653431315 1.1299893653 C3 0.0995224000 2 H8_1 H 0.0005376102 1.6679378136 1.1911680040 H 0.1201610000 0 C2_1 C -0.0270108965 1.1366605792 0.9128213500 C3 0.4659746000 2 H0_1 H 0.0259355291 1.1356824244 0.9726819733 H 0.3325750000 0 C1_1 C -0.0922225962 1.8183533011 1.1755811737 C4 -0.1639421000 3 C3_1 C -0.0036271535 0.9643197713 0.8592512856 C3 -0.3694294000 2 C7_1 C -0.0713155691 1.2139384629 0.8996214412 C3 -0.1393062000 2 H1_1 H -0.0764295624 1.9431639840 1.2193572488 H 0.0677642000 0 H2_1 H -0.1146221247 1.6232242119 1.1953029910 H 0.0677642000 0 H3_1 H -0.1124024183 2.0058422423 1.1485243610 H 0.0677642000 0 N1_1 N 0.0405165884 0.8490110257 0.8670621291 N 0.6580224000 2 C4_1 C -0.0238535535 0.8920690799 0.7961854342 C3 -0.0094750000 2 C6_1 C -0.0906838879 1.1342662480 0.8375954685 C3 -0.1201610000 2 H7_1 H -0.0914769894 1.3404313711 0.9377717949 H 0.1201610000 0 O0_1 O 0.0608465351 0.9101855072 0.9224347214 O1 -0.3770620000 2 O1_1 O 0.0580105369 0.6858657025 0.8194766741 O1 -0.3770620000 2 C5_1 C -0.0670277204 0.9761694522 0.7847015471 C3 -0.1201610000 2 H4_1 H -0.0042574802 0.7650169796 0.7574176969 H 0.1201610000 0 H6_1 H -0.1250702413 1.1979822057 0.8309075627 H 0.1201610000 0 H5_1 H -0.0822043287 0.9172861457 0.7355188477 H 0.1201610000 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 13.7262025311 _cell_length_b 8.4771511950 _cell_length_c 40.6331027321 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.4862316241 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5813097766 -0.1700538176 -0.5346523387 S2 -0.0456008000 3 C8_0 C -0.6147013174 -0.3614581952 -0.5438526068 C3 0.4517458000 2 C11_0 C -0.5733129067 -0.1159187838 -0.5757745186 C3 0.0995224000 2 N0_0 N -0.6263987932 -0.4826123493 -0.5217935025 N -0.5066723000 2 C9_0 C -0.6224323966 -0.3800457751 -0.5780673560 C3 -0.4854364000 2 C1_0 C -0.5449468225 0.0478895247 -0.5849955062 C4 -0.1639421000 3 C10_0 C -0.5979717143 -0.2394236528 -0.5956977832 C3 -0.1193350000 2 C2_0 C -0.6388781138 -0.4824585001 -0.4882980870 C3 0.4659746000 2 H0_0 H -0.6278269613 -0.5960957314 -0.5311732230 H 0.3325750000 0 C0_0 C -0.6535556739 -0.5198553968 -0.5934863440 C2 0.5043514000 1 H1_0 H -0.5263611146 0.0528810307 -0.6112901634 H 0.0677642000 0 H2_0 H -0.4817257777 0.0884222351 -0.5709644127 H 0.0677642000 0 H3_0 H -0.6044725516 0.1319742216 -0.5805335271 H 0.0677642000 0 H8_0 H -0.5999727453 -0.2314802487 -0.6223798171 H 0.1201610000 0 C3_0 C -0.6486595083 -0.6284086086 -0.4706180555 C3 -0.3694294000 2 C7_0 C -0.6448069526 -0.3423636278 -0.4694838590 C3 -0.1393062000 2 N2_0 N -0.6805083465 -0.6340878050 -0.6068692111 N -0.4826460000 1 N1_0 N -0.6449452306 -0.7791931775 -0.4864633624 N 0.6580224000 2 C4_0 C -0.6648428086 -0.6295242599 -0.4364039997 C3 -0.0094750000 2 C6_0 C -0.6594954438 -0.3466469927 -0.4357636491 C3 -0.1201610000 2 H7_0 H -0.6406053155 -0.2278956844 -0.4815220620 H 0.1201610000 0 O0_0 O -0.6283507612 -0.7857848230 -0.5172540526 O1 -0.3770620000 2 O1_0 O -0.6571503375 -0.9016295251 -0.4699084776 O1 -0.3770620000 2 C5_0 C -0.6698221739 -0.4903260052 -0.4189024001 C3 -0.1201610000 2 H4_0 H -0.6751420110 -0.7431526754 -0.4244856828 H 0.1201610000 0 H6_0 H -0.6651806254 -0.2365381964 -0.4220595062 H 0.1201610000 0 H5_0 H -0.6829705796 -0.4901880736 -0.3924696020 H 0.1201610000 0 H8_1 H -0.4001234640 -0.1916869205 -0.6258923991 H 0.1201610000 0 C10_1 C -0.4028308691 -0.1830387483 -0.6525520562 C3 -0.1193350000 2 C9_1 C -0.3781538775 -0.0425805299 -0.6701437937 C3 -0.4854364000 2 C11_1 C -0.4283114250 -0.3058649294 -0.6725468691 C3 0.0995224000 2 C0_1 C -0.3459319888 0.0969293909 -0.6549587082 C2 0.5043514000 1 C8_1 C -0.3868307592 -0.0599165809 -0.7043159162 C3 0.4517458000 2 S0_1 S -0.4216470111 -0.2506431986 -0.7136563034 S2 -0.0456008000 3 C1_1 C -0.4570262605 -0.4693217366 -0.6631238825 C4 -0.1639421000 3 N2_1 N -0.3178676362 0.2120067346 -0.6421840444 N -0.4826460000 1 N0_1 N -0.3771767583 0.0633775202 -0.7261193509 N -0.5066723000 2 H1_1 H -0.3985550689 -0.5544443962 -0.6682682659 H 0.0677642000 0 H2_1 H -0.4730488840 -0.4739300581 -0.6366483371 H 0.0677642000 0 H3_1 H -0.5218531080 -0.5082374790 -0.6765034242 H 0.0677642000 0 C2_1 C -0.3618455763 0.0648065342 -0.7595145949 C3 0.4659746000 2 H0_1 H -0.3833171112 0.1763452303 -0.7167518204 H 0.3325750000 0 C3_1 C -0.3597292721 0.2109155859 -0.7774428008 C3 -0.3694294000 2 C7_1 C -0.3459477345 -0.0743046675 -0.7779300703 C3 -0.1393062000 2 N1_1 N -0.3729403547 0.3611588763 -0.7617978613 N 0.6580224000 2 C4_1 C -0.3432856033 0.2125637341 -0.8116630331 C3 -0.0094750000 2 C6_1 C -0.3304517207 -0.0698126747 -0.8116091860 C3 -0.1201610000 2 H7_1 H -0.3442627802 -0.1880809240 -0.7655386679 H 0.1201610000 0 O0_1 O -0.3642794605 0.4843837010 -0.7783213683 O1 -0.3770620000 2 O1_1 O -0.3932763648 0.3658435045 -0.7312834047 O1 -0.3770620000 2 C5_1 C -0.3294131900 0.0738010839 -0.8288344382 C3 -0.1201610000 2 H4_1 H -0.3409108611 0.3255742562 -0.8242786319 H 0.1201610000 0 H6_1 H -0.3167874834 -0.1798949648 -0.8246858291 H 0.1201610000 0 H5_1 H -0.3165458128 0.0780935335 -0.8552853452 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 4.0248213765 _cell_length_b 18.8392916424 _cell_length_c 30.8464428751 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.9203981600 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5495676174 0.2086466150 -0.8297807762 S2 -0.0456008000 3 C8_0 C -0.3896252264 0.1899828236 -0.7783590746 C3 0.4517458000 2 C11_0 C -0.7020099210 0.2907783782 -0.8144129654 C3 0.0995224000 2 N0_0 N -0.2108903263 0.1308799988 -0.7660800493 N -0.5066723000 2 C9_0 C -0.4589780804 0.2459086180 -0.7499942846 C3 -0.4854364000 2 C1_0 C -0.8703716462 0.3376419813 -0.8470974215 C4 -0.1639421000 3 C10_0 C -0.6351693504 0.3025892392 -0.7712813282 C3 -0.1193350000 2 C2_0 C -0.1530396778 0.0682868676 -0.7870177823 C3 0.4659746000 2 H0_0 H -0.0959184652 0.1316582296 -0.7355104834 H 0.3325750000 0 C0_0 C -0.3591484525 0.2482535199 -0.7057489255 C2 0.5043514000 1 H1_0 H -0.9912751444 0.3818621053 -0.8307314644 H 0.0677642000 0 H2_0 H -1.0601806737 0.3092272188 -0.8666226211 H 0.0677642000 0 H3_0 H -0.6920882113 0.3592490681 -0.8698769947 H 0.0677642000 0 H8_0 H -0.7096482447 0.3506949022 -0.7547494602 H 0.1201610000 0 C3_0 C 0.0374405724 0.0132979007 -0.7656318623 C3 -0.3694294000 2 C7_0 C -0.2770629272 0.0530787138 -0.8294783748 C3 -0.1393062000 2 N2_0 N -0.2775163461 0.2534059863 -0.6690469739 N -0.4826460000 1 N1_0 N 0.2029545745 0.0233639581 -0.7242121034 N 0.6580224000 2 C4_0 C 0.0740137092 -0.0535446815 -0.7850779360 C3 -0.0094750000 2 C6_0 C -0.2328450731 -0.0127889303 -0.8481951920 C3 -0.1201610000 2 H7_0 H -0.4158943141 0.0927231632 -0.8481544211 H 0.1201610000 0 O0_0 O 0.1789364480 0.0827089412 -0.7051171771 O1 -0.3770620000 2 O1_0 O 0.3728574182 -0.0259124658 -0.7080149503 O1 -0.3770620000 2 C5_0 C -0.0634683938 -0.0675369338 -0.8257849724 C3 -0.1201610000 2 H4_0 H 0.2165899297 -0.0933735203 -0.7670095848 H 0.1201610000 0 H6_0 H -0.3359943602 -0.0216520804 -0.8808643220 H 0.1201610000 0 H5_0 H -0.0388721751 -0.1202582236 -0.8398382719 H 0.1201610000 0 O0_1 O -0.8760704233 0.2102324619 -0.9326426996 O1 -0.3770620000 2 N1_1 N -0.7289716913 0.1556536336 -0.9464788636 N 0.6580224000 2 O1_1 O -0.6877693344 0.1017597675 -0.9233718101 O1 -0.3770620000 2 C3_1 C -0.6118274451 0.1555604651 -0.9899250099 C3 -0.3694294000 2 C2_1 C -0.6774368413 0.2125665139 -1.0199503957 C3 0.4659746000 2 C4_1 C -0.4369847745 0.0947999462 -1.0026019456 C3 -0.0094750000 2 N0_1 N -0.8464684816 0.2715932565 -1.0073528945 N -0.5066723000 2 C7_1 C -0.5594566177 0.2035885123 -1.0623349602 C3 -0.1393062000 2 C5_1 C -0.3267840152 0.0878175191 -1.0443115720 C3 -0.1201610000 2 H4_1 H -0.3920246425 0.0538575378 -0.9782495845 H 0.1201610000 0 C8_1 C -0.9510887196 0.3310996906 -1.0297068065 C3 0.4517458000 2 H0_1 H -0.9020434369 0.2690646865 -0.9748089933 H 0.3325750000 0 C6_1 C -0.3897540154 0.1431713337 -1.0740601121 C3 -0.1201610000 2 H7_1 H -0.5970823829 0.2446921467 -1.0867353659 H 0.1201610000 0 H5_1 H -0.1919095592 0.0404251098 -1.0537902516 H 0.1201610000 0 S0_1 S -0.9045006189 0.3496350471 -1.0840112279 S2 -0.0456008000 3 C9_1 C -1.1232098704 0.3866368844 -1.0099836553 C3 -0.4854364000 2 H6_1 H -0.3033102087 0.1399440123 -1.1070853327 H 0.1201610000 0 C11_1 C -1.1040365891 0.4310295638 -1.0806234964 C3 0.0995224000 2 C0_1 C -1.2280853888 0.3846153317 -0.9669051628 C2 0.5043514000 1 C10_1 C -1.2046428856 0.4429688243 -1.0393602605 C3 -0.1193350000 2 C1_1 C -1.1575928366 0.4769019572 -1.1194531416 C4 -0.1639421000 3 N2_1 N -1.3296107947 0.3831076307 -0.9317716454 N -0.4826460000 1 H8_1 H -1.3395599431 0.4904145327 -1.0303771044 H 0.1201610000 0 H1_1 H -1.2929003745 0.4488804748 -1.1457912256 H 0.0677642000 0 H2_1 H -1.3045441172 0.5232534622 -1.1104049924 H 0.0677642000 0 H3_1 H -0.9219386057 0.4958271516 -1.1321927891 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_312 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2475017902 _cell_length_b 3.9217484886 _cell_length_c 82.4649890197 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.1187220584 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3013319919 0.4123953653 0.2061056299 S2 -0.0456008000 3 C8_0 C -0.5180870338 0.2611186609 0.2011699402 C3 0.4517458000 2 C11_0 C -0.3220620282 0.2874754514 0.2262446174 C3 0.0995224000 2 N0_0 N -0.6047318984 0.2777552071 0.1864096989 N -0.5066723000 2 C9_0 C -0.6015787716 0.1114070815 0.2147758521 C3 -0.4854364000 2 C1_0 C -0.1717068394 0.3555421766 0.2381572885 C4 -0.1639421000 3 C10_0 C -0.4880829233 0.1312742196 0.2289030899 C3 -0.1193350000 2 C2_0 C -0.5512199860 0.4076782768 0.1717328416 C3 0.4659746000 2 H0_0 H -0.7366123675 0.1751378972 0.1857461061 H 0.3325750000 0 C0_0 C -0.7747839994 -0.0498513460 0.2140271247 C2 0.5043514000 1 H1_0 H -0.1539746377 0.6299539572 0.2403130643 H 0.0677642000 0 H2_0 H -0.0388797283 0.2576864013 0.2338319817 H 0.0677642000 0 H3_0 H -0.2041254699 0.2316979883 0.2497482129 H 0.0677642000 0 H8_0 H -0.5285060261 0.0284405860 0.2406154899 H 0.1201610000 0 C3_0 C -0.6727186770 0.3832522289 0.1580127271 C3 -0.3694294000 2 C7_0 C -0.3791863541 0.5681468915 0.1691102193 C3 -0.1393062000 2 N2_0 N -0.9176102831 -0.1887333954 0.2131096212 N -0.4826460000 1 N1_0 N -0.8495668822 0.2195482691 0.1587396887 N 0.6580224000 2 C4_0 C -0.6199297053 0.5131958591 0.1428414039 C3 -0.0094750000 2 C6_0 C -0.3309520628 0.6981412622 0.1540856346 C3 -0.1201610000 2 H7_0 H -0.2807199810 0.5933580927 0.1790027023 H 0.1201610000 0 O0_0 O -0.9055897400 0.0959784670 0.1720695220 O1 -0.3770620000 2 O1_0 O -0.9450199399 0.1979271659 0.1461638947 O1 -0.3770620000 2 C5_0 C -0.4515088066 0.6714588370 0.1407806439 C3 -0.1201610000 2 H4_0 H -0.7156597438 0.4826112529 0.1328019260 H 0.1201610000 0 H6_0 H -0.1979049424 0.8249348265 0.1527668297 H 0.1201610000 0 H5_0 H -0.4144625048 0.7749848636 0.1289789569 H 0.1201610000 0 H5_1 H -0.0810609207 0.6635014850 0.1220978550 H 0.1201610000 0 C5_1 C -0.0421356372 0.7624117989 0.1102545933 C3 -0.1201610000 2 C4_1 C 0.1262731647 0.9211747578 0.1082771913 C3 -0.0094750000 2 C6_1 C -0.1603157453 0.7292573081 0.0968179473 C3 -0.1201610000 2 C3_1 C 0.1814047327 1.0453444439 0.0930606826 C3 -0.3694294000 2 H4_1 H 0.2200818785 0.9567987751 0.1184187690 H 0.1201610000 0 C7_1 C -0.1097334081 0.8533432624 0.0817407928 C3 -0.1393062000 2 H6_1 H -0.2933153588 0.6020394794 0.0980836603 H 0.1201610000 0 N1_1 N 0.3581862601 1.2094463663 0.0924069375 N 0.6580224000 2 C2_1 C 0.0623481060 1.0142992407 0.0792053238 C3 0.4659746000 2 H7_1 H -0.2063012626 0.8230172531 0.0717361885 H 0.1201610000 0 O0_1 O 0.4520846190 1.2347178777 0.1050553782 O1 -0.3770620000 2 O1_1 O 0.4157954797 1.3295651308 0.0790540324 O1 -0.3770620000 2 N0_1 N 0.1182278925 1.1384159164 0.0644854276 N -0.5066723000 2 C8_1 C 0.0345926958 1.1471640450 0.0495754887 C3 0.4517458000 2 H0_1 H 0.2496653478 1.2427147481 0.0652467411 H 0.3325750000 0 S0_1 S -0.1817187210 0.9954896364 0.0444990893 S2 -0.0456008000 3 C9_1 C 0.1211498254 1.2883023331 0.0359182697 C3 -0.4854364000 2 C11_1 C -0.1568797146 1.1091724196 0.0242345585 C3 0.0995224000 2 C0_1 C 0.2948428617 1.4478555509 0.0366018217 C2 0.5043514000 1 C10_1 C 0.0103988900 1.2611896789 0.0216605135 C3 -0.1193350000 2 C1_1 C -0.3063693711 1.0415179263 0.0122247200 C4 -0.1639421000 3 N2_1 N 0.4379149523 1.5862516455 0.0373561247 N -0.4826460000 1 H8_1 H 0.0554238112 1.3528080286 0.0098782248 H 0.1201610000 0 H1_1 H -0.3376303677 0.7682471946 0.0112764143 H 0.0677642000 0 H2_1 H -0.2642020288 1.1345161507 0.0002341923 H 0.0677642000 0 H3_1 H -0.4350748967 1.1693882657 0.0157033555 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_313 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.7224739937 _cell_length_b 8.5164292618 _cell_length_c 23.5003437375 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.6466253274 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1071363381 0.0960269925 0.1070408484 S2 -0.0456008000 3 C8_0 C -1.0609053424 -0.0961302074 0.1034897057 C3 0.4517458000 2 C11_0 C -1.0456872161 0.1508329624 0.1589238246 C3 0.0995224000 2 N0_0 N -1.0869360188 -0.2171702113 0.0724319123 N -0.5066723000 2 C9_0 C -0.9956920382 -0.1140296231 0.1401149568 C3 -0.4854364000 2 C1_0 C -1.0577561735 0.3140680713 0.1831236761 C4 -0.1639421000 3 C10_0 C -0.9896578581 0.0269919329 0.1717265876 C3 -0.1193350000 2 C2_0 C -1.1442735927 -0.2196802849 0.0330834741 C3 0.4659746000 2 H0_0 H -1.0639618701 -0.3291697377 0.0804978166 H 0.3325750000 0 C0_0 C -0.9403125427 -0.2535550799 0.1452651143 C2 0.5043514000 1 H1_0 H -1.1434710069 0.3591521742 0.1933809043 H 0.0677642000 0 H2_0 H -0.9986968779 0.3954575829 0.1508223434 H 0.0677642000 0 H3_0 H -1.0399638989 0.3147942198 0.2254282933 H 0.0677642000 0 H8_0 H -0.9461513866 0.0343328897 0.2037870857 H 0.1201610000 0 C3_0 C -1.1696976581 -0.3661162482 0.0105841752 C3 -0.3694294000 2 C7_0 C -1.1805576262 -0.0817380587 0.0121539969 C3 -0.1393062000 2 N2_0 N -0.8916384296 -0.3664409037 0.1502250641 N -0.4826460000 1 N1_0 N -1.1387494796 -0.5150268682 0.0280335422 N 0.6580224000 2 C4_0 C -1.2278152177 -0.3695935066 -0.0301406730 C3 -0.0094750000 2 C6_0 C -1.2391084225 -0.0881230742 -0.0271957498 C3 -0.1201610000 2 H7_0 H -1.1601319603 0.0330920884 0.0255358674 H 0.1201610000 0 O0_0 O -1.1640535290 -0.6380285583 0.0072641450 O1 -0.3770620000 2 O1_0 O -1.0867930187 -0.5194385759 0.0650384013 O1 -0.3770620000 2 C5_0 C -1.2636545728 -0.2323122264 -0.0485172444 C3 -0.1201610000 2 H4_0 H -1.2416363962 -0.4836944581 -0.0469885516 H 0.1201610000 0 H6_0 H -1.2653141224 0.0204072113 -0.0427294908 H 0.1201610000 0 H5_0 H -1.3089955798 -0.2342682334 -0.0798160994 H 0.1201610000 0 N1_1 N -1.3616143277 0.0859147395 0.2192261177 N 0.6580224000 2 O0_1 O -1.4231188494 0.0871926353 0.1871408771 O1 -0.3770620000 2 O1_1 O -1.3312251292 0.2103456196 0.2365306038 O1 -0.3770620000 2 C3_1 C -1.3263498432 -0.0617400197 0.2355660881 C3 -0.3694294000 2 C2_1 C -1.3524330006 -0.2095528394 0.2142771337 C3 0.4659746000 2 C4_1 C -1.2632827509 -0.0552329809 0.2737294806 C3 -0.0094750000 2 N0_1 N -1.4123367254 -0.2146071689 0.1761575220 N -0.5066723000 2 C7_1 C -1.3141845491 -0.3458389417 0.2349911360 C3 -0.1393062000 2 C5_1 C -1.2259675929 -0.1911978346 0.2921869547 C3 -0.1201610000 2 H4_1 H -1.2446471394 0.0590023160 0.2884018357 H 0.1201610000 0 C8_1 C -1.4389169085 -0.3367992886 0.1457879210 C3 0.4517458000 2 H0_1 H -1.4399444819 -0.1039307981 0.1698333123 H 0.3325750000 0 C6_1 C -1.2531768629 -0.3366603259 0.2730925432 C3 -0.1201610000 2 H7_1 H -1.3365489488 -0.4614020825 0.2232504112 H 0.1201610000 0 H5_1 H -1.1773262396 -0.1835542842 0.3217487505 H 0.1201610000 0 S0_1 S -1.3882191417 -0.5270814631 0.1395705580 S2 -0.0456008000 3 C9_1 C -1.5106215820 -0.3214122596 0.1127000217 C3 -0.4854364000 2 H6_1 H -1.2295497155 -0.4454999669 0.2896692257 H 0.1201610000 0 C11_1 C -1.4572460451 -0.5843812624 0.0912949480 C3 0.0995224000 2 C0_1 C -1.5698755889 -0.1829188412 0.1111014260 C2 0.5043514000 1 C10_1 C -1.5190556716 -0.4626362544 0.0818278679 C3 -0.1193350000 2 C1_1 C -1.4456690239 -0.7479152185 0.0671926289 C4 -0.1639421000 3 N2_1 N -1.6205265575 -0.0689956769 0.1097314686 N -0.4826460000 1 H8_1 H -1.5705086495 -0.4721922158 0.0537924409 H 0.1201610000 0 H1_1 H -1.4752566560 -0.7537728897 0.0288252386 H 0.0677642000 0 H2_1 H -1.3574949986 -0.7873848562 0.0509224488 H 0.0677642000 0 H3_1 H -1.4960056847 -0.8314391230 0.1020495373 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_314 _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 3.9675386205 _cell_length_b 7.1894852658 _cell_length_c 41.4886910390 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4493055462 0.7627368615 0.3407994026 S2 -0.0456008000 3 C8_0 C 0.2894835080 0.5464841551 0.3506021175 C3 0.4517458000 2 C11_0 C 0.3324288605 0.7410004500 0.3005712347 C3 0.0995224000 2 N0_0 N 0.3016420584 0.4588862064 0.3799064602 N -0.5066723000 2 C9_0 C 0.1416622723 0.4631462471 0.3234500759 C3 -0.4854364000 2 C1_0 C 0.4142167192 0.8879007251 0.2764661267 C4 -0.1639421000 3 C10_0 C 0.1705158733 0.5758446203 0.2953126631 C3 -0.1193350000 2 C2_0 C 0.4352340714 0.5097674758 0.4090379940 C3 0.4659746000 2 H0_0 H 0.1991236941 0.3260971626 0.3809964288 H 0.3325750000 0 C0_0 C -0.0192567997 0.2889342271 0.3245677689 C2 0.5043514000 1 H1_0 H 0.2789735222 1.0182615547 0.2814228680 H 0.0677642000 0 H2_0 H 0.3470775126 0.8382507299 0.2522709397 H 0.0677642000 0 H3_0 H 0.6839014973 0.9214468128 0.2767462675 H 0.0677642000 0 H8_0 H 0.0725944825 0.5345789510 0.2719164778 H 0.1201610000 0 C3_0 C 0.4187456516 0.3835822453 0.4358280859 C3 -0.3694294000 2 C7_0 C 0.5922214640 0.6832774360 0.4146375249 C3 -0.1393062000 2 N2_0 N -0.1566361028 0.1448523750 0.3259439364 N -0.4826460000 1 N1_0 N 0.2561392964 0.2058478923 0.4339419749 N 0.6580224000 2 C4_0 C 0.5570587660 0.4321815584 0.4658542398 C3 -0.0094750000 2 C6_0 C 0.7279156012 0.7281437944 0.4443929815 C3 -0.1201610000 2 H7_0 H 0.6083100353 0.7857269077 0.3954211409 H 0.1201610000 0 O0_0 O 0.1263256268 0.1529929465 0.4075248353 O1 -0.3770620000 2 O1_0 O 0.2410521596 0.1061476654 0.4585201716 O1 -0.3770620000 2 C5_0 C 0.7120479211 0.6021805664 0.4702533804 C3 -0.1201610000 2 H4_0 H 0.5392250346 0.3326296505 0.4854850808 H 0.1201610000 0 H6_0 H 0.8507538185 0.8626654304 0.4474243444 H 0.1201610000 0 H5_0 H 0.8207435375 0.6366826781 0.4935863432 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_315 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.6326367120 _cell_length_b 3.9011094186 _cell_length_c 30.8576404878 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.4385605544 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3158803160 0.7231325265 0.0152520549 S2 -0.0456008000 3 C8_0 C -0.2977276316 0.7534547627 0.0764711658 C3 0.4517458000 2 C11_0 C -0.3947684636 0.9176223788 -0.0071335928 C3 0.0995224000 2 N0_0 N -0.2404094221 0.6442622067 0.1181669182 N -0.5066723000 2 C9_0 C -0.3514494338 0.9138895150 0.0790521436 C3 -0.4854364000 2 C1_0 C -0.4396853818 0.9763742290 -0.0614617899 C4 -0.1639421000 3 C10_0 C -0.4057872496 1.0061602774 0.0312120550 C3 -0.1193350000 2 C2_0 C -0.1832465673 0.4785792833 0.1246421243 C3 0.4659746000 2 H0_0 H -0.2378601955 0.6923408848 0.1521629710 H 0.3325750000 0 C0_0 C -0.3506310506 0.9771952838 0.1242573513 C2 0.5043514000 1 H1_0 H -0.4857322674 1.1115548125 -0.0676348123 H 0.0677642000 0 H2_0 H -0.4547600438 0.7345417774 -0.0823321900 H 0.0677642000 0 H3_0 H -0.4141253071 1.1310064919 -0.0771419373 H 0.0677642000 0 H8_0 H -0.4507795819 1.1421708334 0.0259759623 H 0.1201610000 0 C3_0 C -0.1299928442 0.3985703459 0.1739393372 C3 -0.3694294000 2 C7_0 C -0.1730147948 0.3783347851 0.0848037502 C3 -0.1393062000 2 N2_0 N -0.3495225033 1.0298458942 0.1620349071 N -0.4826460000 1 N1_0 N -0.1331168639 0.4881231393 0.2178700166 N 0.6580224000 2 C4_0 C -0.0707472937 0.2309201371 0.1813554018 C3 -0.0094750000 2 C6_0 C -0.1143242441 0.2126448800 0.0929516389 C3 -0.1201610000 2 H7_0 H -0.2115967699 0.4305355166 0.0466003658 H 0.1201610000 0 O0_0 O -0.0850126266 0.4084417722 0.2594720346 O1 -0.3770620000 2 O1_0 O -0.1843819135 0.6486461929 0.2137517521 O1 -0.3770620000 2 C5_0 C -0.0625194342 0.1388712919 0.1414845970 C3 -0.1201610000 2 H4_0 H -0.0315948182 0.1762926652 0.2192844490 H 0.1201610000 0 H6_0 H -0.1089353611 0.1388668382 0.0609743968 H 0.1201610000 0 H5_0 H -0.0161448663 0.0105970134 0.1481008687 H 0.1201610000 0 N2_1 N -0.3457255927 0.4766412776 -0.0976555072 N -0.4826460000 1 C0_1 C -0.3507034734 0.3472876949 -0.1335981090 C2 0.5043514000 1 C9_1 C -0.3554772215 0.1973985950 -0.1766842184 C3 -0.4854364000 2 C8_1 C -0.3000416129 0.0403851763 -0.1773258647 C3 0.4517458000 2 C10_1 C -0.4152026066 0.1939951328 -0.2244220991 C3 -0.1193350000 2 S0_1 S -0.3227576649 -0.0968205776 -0.2366847873 S2 -0.0456008000 3 N0_1 N -0.2384192249 -0.0008349101 -0.1352286748 N -0.5066723000 2 C11_1 C -0.4058544652 0.0433363185 -0.2606547752 C3 0.0995224000 2 H8_1 H -0.4631772995 0.3052379910 -0.2314659082 H 0.1201610000 0 C2_1 C -0.1791626646 -0.1480659674 -0.1278497723 C3 0.4659746000 2 H0_1 H -0.2349484319 0.0752554415 -0.1018464577 H 0.3325750000 0 C1_1 C -0.4559480962 -0.0054975713 -0.3143778193 C4 -0.1639421000 3 C3_1 C -0.1237171662 -0.1941670665 -0.0782873052 C3 -0.3694294000 2 C7_1 C -0.1689602405 -0.2608223846 -0.1671816152 C3 -0.1393062000 2 H1_1 H -0.5040084320 0.1202612127 -0.3232844177 H 0.0677642000 0 H2_1 H -0.4661908637 -0.2782080179 -0.3241191147 H 0.0677642000 0 H3_1 H -0.4369748816 0.1050285384 -0.3379538634 H 0.0677642000 0 N1_1 N -0.1264652778 -0.0864686683 -0.0348517248 N 0.6580224000 2 C4_1 C -0.0629839838 -0.3474913183 -0.0702084555 C3 -0.0094750000 2 C6_1 C -0.1089903925 -0.4158967857 -0.1582851466 C3 -0.1201610000 2 H7_1 H -0.2077730792 -0.2203206240 -0.2056627726 H 0.1201610000 0 O0_1 O -0.0779586375 -0.1540277750 0.0071861073 O1 -0.3770620000 2 O1_1 O -0.1778335479 0.0774405934 -0.0398389864 O1 -0.3770620000 2 C5_1 C -0.0555049004 -0.4618167789 -0.1095439777 C3 -0.1201610000 2 H4_1 H -0.0216790323 -0.3696651324 -0.0322622797 H 0.1201610000 0 H6_1 H -0.1037546947 -0.4990020885 -0.1899366840 H 0.1201610000 0 H5_1 H -0.0081697222 -0.5823017631 -0.1022899336 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_316 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.6204084289 _cell_length_b 3.9050363310 _cell_length_c 30.9250447498 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.6642132662 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3152160790 0.7340496036 0.0156751811 S2 -0.0456008000 3 C8_0 C -0.2975764635 0.7529627738 0.0767694381 C3 0.4517458000 2 C11_0 C -0.3941633784 0.9295525871 -0.0065954758 C3 0.0995224000 2 N0_0 N -0.2403232372 0.6394599934 0.1183537644 N -0.5066723000 2 C9_0 C -0.3515603165 0.9097821374 0.0794032449 C3 -0.4854364000 2 C1_0 C -0.4386740718 0.9973127869 -0.0607737256 C4 -0.1639421000 3 C10_0 C -0.4056121915 1.0095111720 0.0317113410 C3 -0.1193350000 2 C2_0 C -0.1831728534 0.4736141096 0.1247388532 C3 0.4659746000 2 H0_0 H -0.2378167475 0.6837412423 0.1523535139 H 0.3325750000 0 C0_0 C -0.3512979603 0.9618481596 0.1245419253 C2 0.5043514000 1 H1_0 H -0.4847625266 1.1321626538 -0.0668571860 H 0.0677642000 0 H2_0 H -0.4539743707 0.7592482054 -0.0825038299 H 0.0677642000 0 H3_0 H -0.4125404188 1.1553289111 -0.0755858796 H 0.0677642000 0 H8_0 H -0.4507619480 1.1438900564 0.0265679095 H 0.1201610000 0 C3_0 C -0.1299200808 0.3893470213 0.1739733503 C3 -0.3694294000 2 C7_0 C -0.1729713201 0.3770317907 0.0848686438 C3 -0.1393062000 2 N2_0 N -0.3506681383 1.0041651103 0.1622779961 N -0.4826460000 1 N1_0 N -0.1331012820 0.4740440162 0.2179188878 N 0.6580224000 2 C4_0 C -0.0706651918 0.2215561562 0.1813024197 C3 -0.0094750000 2 C6_0 C -0.1142966224 0.2109923923 0.0929271552 C3 -0.1201610000 2 H7_0 H -0.2116153469 0.4320642538 0.0467100957 H 0.1201610000 0 O0_0 O -0.0849389861 0.3914890544 0.2594625138 O1 -0.3770620000 2 O1_0 O -0.1845145048 0.6330943487 0.2138713316 O1 -0.3770620000 2 C5_0 C -0.0624557212 0.1332304992 0.1414021300 C3 -0.1201610000 2 H4_0 H -0.0315141560 0.1635819242 0.2191827996 H 0.1201610000 0 H6_0 H -0.1089710612 0.1398439253 0.0609173984 H 0.1201610000 0 H5_0 H -0.0160887070 0.0046032658 0.1479480209 H 0.1201610000 0 N2_1 N -0.3448633177 0.4946735861 -0.0972205893 N -0.4826460000 1 C0_1 C -0.3501085231 0.3656588699 -0.1331904647 C2 0.5043514000 1 C9_1 C -0.3552573494 0.2166058428 -0.1763530832 C3 -0.4854364000 2 C8_1 C -0.2999987260 0.0579942820 -0.1770721306 C3 0.4517458000 2 C10_1 C -0.4152508696 0.2161464637 -0.2241296515 C3 -0.1193350000 2 S0_1 S -0.3231997228 -0.0769834479 -0.2365442359 S2 -0.0456008000 3 N0_1 N -0.2382122651 0.0132637760 -0.1349723343 N -0.5066723000 2 C11_1 C -0.4062854034 0.0660533678 -0.2604604011 C3 0.0995224000 2 H8_1 H -0.4631295116 0.3291434809 -0.2311337704 H 0.1201610000 0 C2_1 C -0.1791653281 -0.1361235844 -0.1277258206 C3 0.4659746000 2 H0_1 H -0.2345468732 0.0868246195 -0.1015049028 H 0.3325750000 0 C1_1 C -0.4567699877 0.0201862401 -0.3142438309 C4 -0.1639421000 3 C3_1 C -0.1236812735 -0.1879181891 -0.0781932619 C3 -0.3694294000 2 C7_1 C -0.1692123756 -0.2458894508 -0.1671832546 C3 -0.1393062000 2 H1_1 H -0.5047417119 0.1472306955 -0.3230353930 H 0.0677642000 0 H2_1 H -0.4674659932 -0.2516533070 -0.3242893864 H 0.0677642000 0 H3_1 H -0.4377587572 0.1310554300 -0.3376850872 H 0.0677642000 0 N1_1 N -0.1261782267 -0.0837609643 -0.0346348046 N 0.6580224000 2 C4_1 C -0.0631717758 -0.3438323620 -0.0702737024 C3 -0.0094750000 2 C6_1 C -0.1094656041 -0.4033881620 -0.1584564866 C3 -0.1201610000 2 H7_1 H -0.2080351359 -0.2010150349 -0.2056143329 H 0.1201610000 0 O0_1 O -0.0777774123 -0.1567369354 0.0073245083 O1 -0.3770620000 2 O1_1 O -0.1772337327 0.0826218355 -0.0394428961 O1 -0.3770620000 2 C5_1 C -0.0559496088 -0.4550229911 -0.1097525926 C3 -0.1201610000 2 H4_1 H -0.0218239745 -0.3708018104 -0.0323299214 H 0.1201610000 0 H6_1 H -0.1044244243 -0.4840429551 -0.1902027371 H 0.1201610000 0 H5_1 H -0.0087905463 -0.5776274358 -0.1026291486 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_317 _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 20.5906180040 _cell_length_b 3.8650540344 _cell_length_c 30.0620630305 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.9377002784 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3229993645 -0.0124851213 0.8065534057 S2 -0.0456008000 3 C8_0 C -0.3031527869 -0.1345210707 0.8575791635 C3 0.4517458000 2 C11_0 C -0.4045292030 -0.1496875492 0.8226604943 C3 0.0995224000 2 N0_0 N -0.2436898376 -0.0940688619 0.8710471607 N -0.5066723000 2 C9_0 C -0.3582823545 -0.2842917471 0.8857735094 C3 -0.4854364000 2 C1_0 C -0.4520268907 -0.1145445129 0.7912748531 C4 -0.1639421000 3 C10_0 C -0.4153573613 -0.2875966082 0.8653430708 C3 -0.1193350000 2 C2_0 C -0.1846803181 0.0456226777 0.8498248408 C3 0.4659746000 2 H0_0 H -0.2412349263 -0.1773251628 0.9035153337 H 0.3325750000 0 C0_0 C -0.3558646311 -0.4224709829 0.9287142630 C2 0.5043514000 1 H1_0 H -0.4335131742 -0.2489058028 0.7591533461 H 0.0677642000 0 H2_0 H -0.4598799481 0.1571440871 0.7829821408 H 0.0677642000 0 H3_0 H -0.4999478452 -0.2261595634 0.8070477539 H 0.0677642000 0 H8_0 H -0.4628677497 -0.3901155285 0.8822200844 H 0.1201610000 0 C3_0 C -0.1301847375 0.0635445878 0.8731889458 C3 -0.3694294000 2 C7_0 C -0.1735600310 0.1764516478 0.8051143484 C3 -0.1393062000 2 N2_0 N -0.3530099940 -0.5422161412 0.9641031430 N -0.4826460000 1 N1_0 N -0.1335889175 -0.0666955327 0.9182779359 N 0.6580224000 2 C4_0 C -0.0692965276 0.2052753195 0.8519323630 C3 -0.0094750000 2 C6_0 C -0.1133553304 0.3194391856 0.7851058130 C3 -0.1201610000 2 H7_0 H -0.2122272996 0.1631633347 0.7851157555 H 0.1201610000 0 O0_0 O -0.0842526816 -0.0392292940 0.9365177022 O1 -0.3770620000 2 O1_0 O -0.1862928947 -0.2108725309 0.9386993081 O1 -0.3770620000 2 C5_0 C -0.0605127279 0.3351990538 0.8084335537 C3 -0.1201610000 2 H4_0 H -0.0293736045 0.2050258300 0.8708603677 H 0.1201610000 0 H6_0 H -0.1075620666 0.4172689988 0.7505856166 H 0.1201610000 0 H5_0 H -0.0130779496 0.4467322132 0.7928565407 H 0.1201610000 0 N2_1 N -0.3519404393 0.3826529269 0.7150161403 N -0.4826460000 1 C0_1 C -0.3553484012 0.2691711408 0.6793823160 C2 0.5043514000 1 C9_1 C -0.3581128279 0.1386218385 0.6361094659 C3 -0.4854364000 2 C8_1 C -0.3033147405 -0.0109382904 0.6075537318 C3 0.4517458000 2 C10_1 C -0.4151382351 0.1500330694 0.6156685205 C3 -0.1193350000 2 S0_1 S -0.3234031851 -0.1240478634 0.5562622940 S2 -0.0456008000 3 N0_1 N -0.2438398552 -0.0557741732 0.6208530317 N -0.5066723000 2 C11_1 C -0.4046536192 0.0177969918 0.5726868866 C3 0.0995224000 2 H8_1 H -0.4623884247 0.2542777478 0.6327535486 H 0.1201610000 0 C2_1 C -0.1851277799 -0.1980184490 0.5995238052 C3 0.4659746000 2 H0_1 H -0.2409448047 0.0284570860 0.6532090677 H 0.3325750000 0 C1_1 C -0.4525767434 -0.0086880594 0.5414651694 C4 -0.1639421000 3 C3_1 C -0.1304217795 -0.2165197543 0.6226857833 C3 -0.3694294000 2 C7_1 C -0.1746208923 -0.3331668101 0.5550356119 C3 -0.1393062000 2 H1_1 H -0.4611189415 -0.2784202685 0.5326518369 H 0.0677642000 0 H2_1 H -0.5001441465 0.1045107171 0.5576837687 H 0.0677642000 0 H3_1 H -0.4342756080 0.1281289384 0.5095262166 H 0.0677642000 0 N1_1 N -0.1337258598 -0.0905849836 0.6679955748 N 0.6580224000 2 C4_1 C -0.0696070163 -0.3577196031 0.6011955525 C3 -0.0094750000 2 C6_1 C -0.1145120168 -0.4762566361 0.5347947287 C3 -0.1201610000 2 H7_1 H -0.2141187423 -0.3269330829 0.5356821168 H 0.1201610000 0 O0_1 O -0.1858602819 0.0596934304 0.6882505087 O1 -0.3770620000 2 O1_1 O -0.0849819893 -0.1287680169 0.6865832849 O1 -0.3770620000 2 C5_1 C -0.0611841957 -0.4879947302 0.5577251154 C3 -0.1201610000 2 H4_1 H -0.0294741890 -0.3571342624 0.6199372537 H 0.1201610000 0 H6_1 H -0.1093059983 -0.5819922993 0.5006786893 H 0.1201610000 0 H5_1 H -0.0138535546 -0.5997653711 0.5419011109 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_318 _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 7.2518815156 _cell_length_b 82.3609295590 _cell_length_c 3.9361351594 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5098238476 0.4198183683 0.5553062687 S2 -0.0456008000 3 C8_0 C 0.2932273102 0.4247930241 0.4051006611 C3 0.4517458000 2 C11_0 C 0.4877647964 0.3996147431 0.4328527487 C3 0.0995224000 2 N0_0 N 0.2062308258 0.4395301399 0.4240045396 N -0.5066723000 2 C9_0 C 0.2090739308 0.4111785717 0.2565209783 C3 -0.4854364000 2 C1_0 C 0.6380539401 0.3876638452 0.4971785038 C4 -0.1639421000 3 C10_0 C 0.3214290033 0.3970065433 0.2782520975 C3 -0.1193350000 2 C2_0 C 0.2580463888 0.4541694162 0.5587461649 C3 0.4659746000 2 H0_0 H 0.0735493978 0.4401099334 0.3252744471 H 0.3325750000 0 C0_0 C 0.0359266954 0.4118608928 0.0959947877 C2 0.5043514000 1 H1_0 H 0.6691769073 0.3865593597 0.7692451190 H 0.0677642000 0 H2_0 H 0.7664756176 0.3913213650 0.3710117493 H 0.0677642000 0 H3_0 H 0.5967721599 0.3756886190 0.4010837847 H 0.0677642000 0 H8_0 H 0.2782537343 0.3852572513 0.1810115921 H 0.1201610000 0 C3_0 C 0.1331199206 0.4676887447 0.5464554416 C3 -0.3694294000 2 C7_0 C 0.4312358182 0.4569205680 0.7131640675 C3 -0.1393062000 2 N2_0 N -0.1066336274 0.4126671287 -0.0432320635 N -0.4826460000 1 N1_0 N -0.0443975785 0.4667992846 0.3868252038 N 0.6580224000 2 C4_0 C 0.1828144027 0.4827801749 0.6855987185 C3 -0.0094750000 2 C6_0 C 0.4771340843 0.4718756130 0.8501016469 C3 -0.1201610000 2 H7_0 H 0.5325042567 0.4472057826 0.7264936158 H 0.1201610000 0 O0_0 O -0.0981146149 0.4535145723 0.2568620508 O1 -0.3770620000 2 O1_0 O -0.1429570778 0.4792036995 0.3743978302 O1 -0.3770620000 2 C5_0 C 0.3525805192 0.4849353884 0.8377546709 C3 -0.1201610000 2 H4_0 H 0.0843133594 0.4926966558 0.6708368001 H 0.1201610000 0 H6_0 H 0.6113639771 0.4733501876 0.9710336941 H 0.1201610000 0 H5_0 H 0.3878808271 0.4966664543 0.9472045760 H 0.1201610000 0 H1_1 H 0.0685416680 0.3751966503 0.6724462257 H 0.0677642000 0 C1_1 C 0.0262573133 0.3632205022 0.5779409210 C4 -0.1639421000 3 C11_1 C 0.1758131995 0.3511942005 0.6419897257 C3 0.0995224000 2 H2_1 H -0.1020645670 0.3596546383 0.7057186455 H 0.0677642000 0 H3_1 H -0.0055605593 0.3642811923 0.3060515477 H 0.0677642000 0 S0_1 S 0.1511284985 0.3309949535 0.5217450032 S2 -0.0456008000 3 C10_1 C 0.3428924789 0.3536828232 0.7946703988 C3 -0.1193350000 2 C8_1 C 0.3673583567 0.3258335514 0.6709649423 C3 0.4517458000 2 C9_1 C 0.4536613289 0.3394077416 0.8169000687 C3 -0.4854364000 2 H8_1 H 0.3878643677 0.3654116329 0.8902289520 H 0.1201610000 0 N0_1 N 0.4509383404 0.3109325761 0.6556173728 N -0.5066723000 2 C0_1 C 0.6271313054 0.3386666294 0.9761907927 C2 0.5043514000 1 C2_1 C 0.3954186925 0.2963588510 0.5224771105 C3 0.4659746000 2 H0_1 H 0.5821234347 0.3100649425 0.7596837271 H 0.3325750000 0 N2_1 N 0.7699383511 0.3379084516 1.1146685122 N -0.4826460000 1 C3_1 C 0.5138979521 0.2824419626 0.5469200848 C3 -0.3694294000 2 C7_1 C 0.2240139885 0.2940441549 0.3583806176 C3 -0.1393062000 2 N1_1 N 0.6890226510 0.2828364034 0.7163257130 N 0.6580224000 2 C4_1 C 0.4601651367 0.2674398812 0.4089118729 C3 -0.0094750000 2 C6_1 C 0.1751462663 0.2792110091 0.2189903310 C3 -0.1201610000 2 H7_1 H 0.1270005001 0.3040517227 0.3361997417 H 0.1201610000 0 O0_1 O 0.7474455785 0.2960907019 0.8406869573 O1 -0.3770620000 2 O1_1 O 0.7808800298 0.2700744379 0.7412536041 O1 -0.3770620000 2 C5_1 C 0.2942040223 0.2657924388 0.2407057448 C3 -0.1201610000 2 H4_1 H 0.5534411300 0.2572282931 0.4396820417 H 0.1201610000 0 H6_1 H 0.0428256542 0.2781125708 0.0892891482 H 0.1201610000 0 H5_1 H 0.2582012226 0.2542251648 0.1244645058 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_319 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1642115753 _cell_length_b 12.2798950011 _cell_length_c 13.3717395182 _cell_angle_alpha 64.5550044291 _cell_angle_beta 90.5702232157 _cell_angle_gamma 78.5100073735 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1583492323 0.4794856695 0.7318323470 S2 -0.0456008000 3 C8_0 C 0.3503447686 0.5138715039 0.7443246481 C3 0.4517458000 2 C11_0 C 0.2257474066 0.4105484150 0.6451597092 C3 0.0995224000 2 N0_0 N 0.3954067351 0.5713118111 0.8049612452 N -0.5066723000 2 C9_0 C 0.4625256084 0.4734392156 0.6818972561 C3 -0.4854364000 2 C1_0 C 0.1126506145 0.3528584198 0.6046340728 C4 -0.1639421000 3 C10_0 C 0.3891505006 0.4155842638 0.6261797541 C3 -0.1193350000 2 C2_0 C 0.3096952888 0.6143168596 0.8730800538 C3 0.4659746000 2 H0_0 H 0.5192194945 0.5798651147 0.8058970319 H 0.3325750000 0 C0_0 C 0.6286321852 0.4893254272 0.6756318954 C2 0.5043514000 1 H1_0 H -0.0196229556 0.3999964568 0.5948761325 H 0.0677642000 0 H2_0 H 0.1239265292 0.2551588601 0.6635932833 H 0.0677642000 0 H3_0 H 0.1456678366 0.3575076418 0.5236803399 H 0.0677642000 0 H8_0 H 0.4574070878 0.3800033317 0.5731521111 H 0.1201610000 0 C3_0 C 0.3962162647 0.6561298013 0.9391958889 C3 -0.3694294000 2 C7_0 C 0.1366030800 0.6195885585 0.8833434733 C3 -0.1393062000 2 N2_0 N 0.7664601835 0.5037504694 0.6702020773 N -0.4826460000 1 N1_0 N 0.5687286947 0.6636360588 0.9318766008 N 0.6580224000 2 C4_0 C 0.3129446403 0.6916022996 1.0157201135 C3 -0.0094750000 2 C6_0 C 0.0568360594 0.6558887470 0.9585096498 C3 -0.1201610000 2 H7_0 H 0.0618406731 0.5974850624 0.8298849182 H 0.1201610000 0 O0_0 O 0.6521302385 0.6298036811 0.8666709645 O1 -0.3770620000 2 O1_0 O 0.6348897132 0.7037597115 0.9899853235 O1 -0.3770620000 2 C5_0 C 0.1459305459 0.6893301555 1.0272928156 C3 -0.1201610000 2 H4_0 H 0.3832304620 0.7205765279 1.0656192202 H 0.1201610000 0 H6_0 H -0.0771161432 0.6587709599 0.9630919608 H 0.1201610000 0 H5_0 H 0.0853553514 0.7137033402 1.0892871839 H 0.1201610000 0 H2_1 H 0.1033452613 0.7456621063 0.5145660104 H 0.0677642000 0 C1_1 C 0.1827621408 0.8030017940 0.4592794836 C4 -0.1639421000 3 C11_1 C 0.3084857281 0.8278717986 0.5237430525 C3 0.0995224000 2 H1_1 H 0.0993693648 0.8890993008 0.3982434376 H 0.0677642000 0 H3_1 H 0.2475434325 0.7546006467 0.4133678642 H 0.0677642000 0 S0_1 S 0.2435841298 0.8928411732 0.6135579398 S2 -0.0456008000 3 C10_1 C 0.4799261388 0.8045876263 0.5259167935 C3 -0.1193350000 2 C8_1 C 0.4467991185 0.8892302977 0.6541480472 C3 0.4517458000 2 C9_1 C 0.5615591917 0.8372825104 0.6005064945 C3 -0.4854364000 2 H8_1 H 0.5488984736 0.7642539286 0.4763009619 H 0.1201610000 0 N0_1 N 0.4954689062 0.9333933393 0.7253847359 N -0.5066723000 2 C0_1 C 0.7368692046 0.8208426172 0.6193336881 C2 0.5043514000 1 C2_1 C 0.4038341633 0.9894264012 0.7826687906 C3 0.4659746000 2 H0_1 H 0.6215945097 0.9340927561 0.7328258337 H 0.3325750000 0 N2_1 N 0.8820891610 0.8086546471 0.6356143993 N -0.4826460000 1 C3_1 C 0.4792233638 1.0564892034 0.8284291858 C3 -0.3694294000 2 C7_1 C 0.2340396879 0.9854797204 0.7997106682 C3 -0.1393062000 2 N1_1 N 0.6509199683 1.0666084243 0.8182417597 N 0.6580224000 2 C4_1 C 0.3865449363 1.1155696978 0.8862415528 C3 -0.0094750000 2 C6_1 C 0.1455815700 1.0426248172 0.8586676938 C3 -0.1201610000 2 H7_1 H 0.1719666822 0.9328143682 0.7698143494 H 0.1201610000 0 O0_1 O 0.7488883304 0.9962036921 0.7867580892 O1 -0.3770620000 2 O1_1 O 0.7012971381 1.1432549404 0.8415327081 O1 -0.3770620000 2 C5_1 C 0.2215518716 1.1082018684 0.9024282112 C3 -0.1201610000 2 H4_1 H 0.4480607821 1.1656693562 0.9193583858 H 0.1201610000 0 H6_1 H 0.0151772340 1.0363589976 0.8700651126 H 0.1201610000 0 H5_1 H 0.1531855777 1.1518317137 0.9499981750 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_320 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1603526508 _cell_length_b 8.1394361714 _cell_length_c 19.0572703245 _cell_angle_alpha 86.1825256861 _cell_angle_beta 88.2312858412 _cell_angle_gamma 109.4916098144 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4472376405 0.3330133070 0.4257703969 S2 -0.0456008000 3 C8_0 C 0.2373315292 0.3207961609 0.4498021293 C3 0.4517458000 2 C11_0 C 0.4499091532 0.4527848988 0.3464457354 C3 0.0995224000 2 N0_0 N 0.1381315511 0.2322784239 0.5085817689 N -0.5066723000 2 C9_0 C 0.1743189479 0.4119825572 0.3981689448 C3 -0.4854364000 2 C1_0 C 0.6060670758 0.5073198425 0.2964939851 C4 -0.1639421000 3 C10_0 C 0.2966029683 0.4846946992 0.3397003826 C3 -0.1193350000 2 C2_0 C 0.1743615612 0.1421417412 0.5657358042 C3 0.4659746000 2 H0_0 H 0.0121917663 0.2350250128 0.5132003561 H 0.3325750000 0 C0_0 C 0.0078159763 0.4273483607 0.4041836659 C2 0.5043514000 1 H1_0 H 0.5762842225 0.5639942062 0.2467269835 H 0.0677642000 0 H2_0 H 0.6477049050 0.3962408433 0.2851110777 H 0.0677642000 0 H3_0 H 0.7173492178 0.6043678926 0.3181992239 H 0.0677642000 0 H8_0 H 0.2697109371 0.5578669136 0.2942603744 H 0.1201610000 0 C3_0 C 0.0427157684 0.0626297219 0.6211708761 C3 -0.3694294000 2 C7_0 C 0.3382089596 0.1215915665 0.5743040976 C3 -0.1393062000 2 N2_0 N -0.1310619190 0.4392799883 0.4097651612 N -0.4826460000 1 N1_0 N -0.1282101620 0.0750471474 0.6205179737 N 0.6580224000 2 C4_0 C 0.0758848069 -0.0346276853 0.6794958617 C3 -0.0094750000 2 C6_0 C 0.3684209021 0.0262426462 0.6322312480 C3 -0.1201610000 2 H7_0 H 0.4447466417 0.1817264032 0.5350762237 H 0.1201610000 0 O0_0 O -0.1720618090 0.1492059679 0.5672799735 O1 -0.3770620000 2 O1_0 O -0.2323281848 0.0107329813 0.6726202423 O1 -0.3770620000 2 C5_0 C 0.2365644611 -0.0540799578 0.6851267896 C3 -0.1201610000 2 H4_0 H -0.0290615716 -0.0951437665 0.7193191779 H 0.1201610000 0 H6_0 H 0.4973154066 0.0151091128 0.6363955233 H 0.1201610000 0 H5_0 H 0.2598462702 -0.1305156518 0.7304412127 H 0.1201610000 0 H8_1 H 0.4049661985 0.2011312528 0.1984003593 H 0.1201610000 0 C10_1 C 0.4899864620 0.1812051061 0.1571106869 C3 -0.1193350000 2 C9_1 C 0.5781741953 0.3118387747 0.1021139474 C3 -0.4854364000 2 C11_1 C 0.5197287927 0.0265121664 0.1519102824 C3 0.0995224000 2 C0_1 C 0.5679158152 0.4812226095 0.0948668821 C2 0.5043514000 1 C8_1 C 0.6762665458 0.2527747024 0.0543062320 C3 0.4517458000 2 S0_1 S 0.6563570541 0.0384131673 0.0784686141 S2 -0.0456008000 3 C1_1 C 0.4510077521 -0.1373654929 0.1991858710 C4 -0.1639421000 3 N2_1 N 0.5610301410 0.6228870659 0.0883873026 N -0.4826460000 1 N0_1 N 0.7719074342 0.3564107595 -0.0025358446 N -0.5066723000 2 H1_1 H 0.3627915255 -0.1205857919 0.2404897907 H 0.0677642000 0 H2_1 H 0.5567603806 -0.1695355397 0.2245620938 H 0.0677642000 0 H3_1 H 0.3810976576 -0.2491373849 0.1699861175 H 0.0677642000 0 C2_1 C 0.8556635627 0.3190050395 -0.0594562488 C3 0.4659746000 2 H0_1 H 0.7703785655 0.4833558636 -0.0083088323 H 0.3325750000 0 C3_1 C 0.9253947921 0.4486331768 -0.1174855155 C3 -0.3694294000 2 C7_1 C 0.8762764188 0.1547447692 -0.0656339583 C3 -0.1393062000 2 N1_1 N 0.9127062778 0.6201017751 -0.1189397750 N 0.6580224000 2 C4_1 C 1.0081656723 0.4107857215 -0.1771324994 C3 -0.0094750000 2 C6_1 C 0.9575009695 0.1201127542 -0.1247987652 C3 -0.1201610000 2 H7_1 H 0.8269062304 0.0511404819 -0.0235198579 H 0.1201610000 0 O0_1 O 0.8518916570 0.6675231844 -0.0648567724 O1 -0.3770620000 2 O1_1 O 0.9631850400 0.7210406799 -0.1735874692 O1 -0.3770620000 2 C5_1 C 1.0243256734 0.2482843299 -0.1811325089 C3 -0.1201610000 2 H4_1 H 1.0579048971 0.5137910395 -0.2195142458 H 0.1201610000 0 H6_1 H 0.9675715020 -0.0095213225 -0.1275050408 H 0.1201610000 0 H5_1 H 1.0880532464 0.2194090745 -0.2273862499 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_321 _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 42.7223072965 _cell_length_b 3.8954520678 _cell_length_c 15.0350964313 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.8434270342 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3905703898 0.5599735771 -0.8634221305 S2 -0.0456008000 3 C8_0 C -0.3810684020 0.4358887445 -0.7475154098 C3 0.4517458000 2 C11_0 C -0.4310700223 0.4129764855 -0.8920841922 C3 0.0995224000 2 N0_0 N -0.3518932940 0.4824651802 -0.6758013228 N -0.5066723000 2 C9_0 C -0.4085067755 0.2781632623 -0.7325514428 C3 -0.4854364000 2 C1_0 C -0.4546095707 0.4499557312 -0.9892507108 C4 -0.1639421000 3 C10_0 C -0.4366305578 0.2684670239 -0.8155389532 C3 -0.1193350000 2 C2_0 C -0.3224751190 0.6290415108 -0.6726318047 C3 0.4659746000 2 H0_0 H -0.3514496694 0.4016305188 -0.6095865989 H 0.3325750000 0 C0_0 C -0.4071278647 0.1433842744 -0.6445526448 C2 0.5043514000 1 H1_0 H -0.4781903849 0.3279988850 -0.9933724811 H 0.0677642000 0 H2_0 H -0.4447070970 0.3275271000 -1.0403426450 H 0.0677642000 0 H3_0 H -0.4593648783 0.7208884838 -1.0092290345 H 0.0677642000 0 H8_0 H -0.4600598399 0.1522997374 -0.8181403636 H 0.1201610000 0 C3_0 C -0.2964963563 0.6615007603 -0.5842518143 C3 -0.3694294000 2 C7_0 C -0.3157568675 0.7540146481 -0.7529254569 C3 -0.1393062000 2 N2_0 N -0.4048388701 0.0305087743 -0.5704580860 N -0.4826460000 1 N1_0 N -0.2995195950 0.5399278250 -0.4974590284 N 0.6580224000 2 C4_0 C -0.2660841952 0.8122011705 -0.5793359354 C3 -0.0094750000 2 C6_0 C -0.2857403519 0.9044226145 -0.7462092895 C3 -0.1201610000 2 H7_0 H -0.3340487655 0.7282159600 -0.8223273468 H 0.1201610000 0 O0_0 O -0.2762651613 0.5894595571 -0.4229639804 O1 -0.3770620000 2 O1_0 O -0.3254693173 0.3817378065 -0.4975996973 O1 -0.3770620000 2 C5_0 C -0.2605668026 0.9349210040 -0.6590395894 C3 -0.1201610000 2 H4_0 H -0.2472385280 0.8245587079 -0.5105361161 H 0.1201610000 0 H6_0 H -0.2818429363 0.9980949482 -0.8101097065 H 0.1201610000 0 H5_0 H -0.2369566146 1.0523940315 -0.6542396908 H 0.1201610000 0 H4_1 H -0.4955926547 0.6645171601 -0.8580746278 H 0.1201610000 0 C4_1 C -0.5144326164 0.6851370980 -0.8240316030 C3 -0.0094750000 2 C3_1 C -0.5446189526 0.8399352877 -0.8751525745 C3 -0.3694294000 2 C5_1 C -0.5091085847 0.5640205465 -0.7341033376 C3 -0.1201610000 2 N1_1 N -0.5472110471 0.9656235811 -0.9668281533 N 0.6580224000 2 C2_1 C -0.5707824341 0.8728424746 -0.8351736486 C3 0.4659746000 2 C6_1 C -0.5342793743 0.5994797331 -0.6933546597 C3 -0.1201610000 2 H5_1 H -0.4856773599 0.4435211598 -0.6953111354 H 0.1201610000 0 O0_1 O -0.5733061600 1.1197512421 -1.0151377852 O1 -0.3770620000 2 O1_1 O -0.5234528277 0.9249334131 -0.9970937791 O1 -0.3770620000 2 N0_1 N -0.6003171559 1.0162267653 -0.8865612089 N -0.5066723000 2 C7_1 C -0.5641724030 0.7507727691 -0.7423079763 C3 -0.1393062000 2 H6_1 H -0.5305087566 0.5085422640 -0.6221561116 H 0.1201610000 0 C8_1 C -0.6298004089 1.0500062350 -0.8692609011 C3 0.4517458000 2 H0_1 H -0.5999186037 1.0963849394 -0.9520011885 H 0.3325750000 0 H7_1 H -0.5824239773 0.7803472705 -0.7065111328 H 0.1201610000 0 S0_1 S -0.6390032129 0.9156647146 -0.7710958431 S2 -0.0456008000 3 C9_1 C -0.6577979616 1.1974950205 -0.9349164562 C3 -0.4854364000 2 C11_1 C -0.6800534834 1.0433653316 -0.8174397004 C3 0.0995224000 2 C0_1 C -0.6568263731 1.3450014046 -1.0194591073 C2 0.5043514000 1 C10_1 C -0.6861348550 1.1875747688 -0.9043940303 C3 -0.1193350000 2 C1_1 C -0.7034054176 0.9912663796 -0.7635331437 C4 -0.1639421000 3 N2_1 N -0.6551063792 1.4728465493 -1.0883033655 N -0.4826460000 1 H8_1 H -0.7102539989 1.2859619951 -0.9457804520 H 0.1201610000 0 H1_1 H -0.7277086055 1.0952331629 -0.8035534925 H 0.0677642000 0 H2_1 H -0.7063806010 0.7172654918 -0.7510865118 H 0.0677642000 0 H3_1 H -0.6943175146 1.1171500213 -0.6945595484 H 0.0677642000 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 3.9518895909 _cell_length_b 16.8582768419 _cell_length_c 18.1693391618 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.7575239426 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2261279021 0.4135966200 0.5851973657 S2 -0.0456008000 3 C8_0 C 0.3683463110 0.3268785228 0.6334354697 C3 0.4517458000 2 C11_0 C 0.4820937435 0.4732183827 0.6550316575 C3 0.0995224000 2 N0_0 N 0.2622869577 0.2509474047 0.6135173007 N -0.5066723000 2 C9_0 C 0.6144272183 0.3447165706 0.7009868459 C3 -0.4854364000 2 C1_0 C 0.4760638702 0.5611104742 0.6457003483 C4 -0.1639421000 3 C10_0 C 0.6715920318 0.4279865899 0.7128008292 C3 -0.1193350000 2 C2_0 C 0.0236865370 0.2206920043 0.5526145710 C3 0.4659746000 2 H0_0 H 0.3616586001 0.2067572973 0.6525229228 H 0.3325750000 0 C0_0 C 0.7929090635 0.2837900297 0.7475493308 C2 0.5043514000 1 H1_0 H 0.2199227094 0.5866952582 0.6455273704 H 0.0677642000 0 H2_0 H 0.5432315071 0.5785989157 0.5925098806 H 0.0677642000 0 H3_0 H 0.6648066255 0.5884180453 0.6929851212 H 0.0677642000 0 H8_0 H 0.8468441039 0.4532130494 0.7627870189 H 0.1201610000 0 C3_0 C -0.0661030138 0.1381619279 0.5503777850 C3 -0.3694294000 2 C7_0 C -0.1466154515 0.2671914354 0.4901750791 C3 -0.1393062000 2 N2_0 N 0.9409458255 0.2305527775 0.7824564801 N -0.4826460000 1 N1_0 N 0.0749334196 0.0846427743 0.6114449985 N 0.6580224000 2 C4_0 C -0.3017738584 0.1060304713 0.4871792402 C3 -0.0094750000 2 C6_0 C -0.3841203525 0.2345293908 0.4291997087 C3 -0.1201610000 2 H7_0 H -0.0865918748 0.3299917794 0.4888370028 H 0.1201610000 0 O0_0 O 0.3196116417 0.1080333723 0.6655535378 O1 -0.3770620000 2 O1_0 O -0.0460211151 0.0162119774 0.6100369471 O1 -0.3770620000 2 C5_0 C -0.4601701957 0.1531866730 0.4267286137 C3 -0.1201610000 2 H4_0 H -0.3540138188 0.0428782158 0.4868718614 H 0.1201610000 0 H6_0 H -0.5114816586 0.2722121296 0.3821038823 H 0.1201610000 0 H5_0 H -0.6426882301 0.1272520752 0.3783201553 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_323 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5697528909 _cell_length_b 8.6289453466 _cell_length_c 17.9661596676 _cell_angle_alpha 98.4487367190 _cell_angle_beta 99.0627870308 _cell_angle_gamma 111.5639404554 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6415962836 0.3867688071 0.5566461358 S2 -0.0456008000 3 C8_0 C 0.6924784658 0.2104871151 0.5532269263 C3 0.4517458000 2 C11_0 C 0.5685777594 0.3644590195 0.6409639235 C3 0.0995224000 2 N0_0 N 0.7582041608 0.1419868705 0.4985783959 N -0.5066723000 2 C9_0 C 0.6518899844 0.1365554053 0.6160927619 C3 -0.4854364000 2 C1_0 C 0.4947654291 0.4833037549 0.6739465092 C4 -0.1639421000 3 C10_0 C 0.5830925674 0.2263742349 0.6655755367 C3 -0.1193350000 2 C2_0 C 0.8190810241 0.1963132960 0.4370450955 C3 0.4659746000 2 H0_0 H 0.7662226726 0.0264366514 0.5032230621 H 0.3325750000 0 C0_0 C 0.6717320787 -0.0151079635 0.6245638362 C2 0.5043514000 1 H1_0 H 0.5263469562 0.5069678209 0.7372726690 H 0.0677642000 0 H2_0 H 0.3536336942 0.4272196276 0.6536225557 H 0.0677642000 0 H3_0 H 0.5456528332 0.6061333629 0.6570254905 H 0.0677642000 0 H8_0 H 0.5446880027 0.1876829412 0.7171657139 H 0.1201610000 0 C3_0 C 0.8746942879 0.0913609599 0.3870566550 C3 -0.3694294000 2 C7_0 C 0.8320324682 0.3542275776 0.4192049509 C3 -0.1393062000 2 N2_0 N 0.6866972347 -0.1436597617 0.6278507318 N -0.4826460000 1 N1_0 N 0.8727505125 -0.0694509539 0.3996834395 N 0.6580224000 2 C4_0 C 0.9360820958 0.1446207309 0.3231087469 C3 -0.0094750000 2 C6_0 C 0.8947047599 0.4047417546 0.3563323938 C3 -0.1201610000 2 H7_0 H 0.7950822645 0.4400275365 0.4561265089 H 0.1201610000 0 O0_0 O 0.8225676981 -0.1225447291 0.4574677350 O1 -0.3770620000 2 O1_0 O 0.9205832259 -0.1559332772 0.3534884494 O1 -0.3770620000 2 C5_0 C 0.9458881271 0.2993260109 0.3073091950 C3 -0.1201610000 2 H4_0 H 0.9777109376 0.0620329242 0.2870661586 H 0.1201610000 0 H6_0 H 0.9049694603 0.5290972152 0.3457254743 H 0.1201610000 0 H5_0 H 0.9946028707 0.3388395243 0.2577761713 H 0.1201610000 0 H8_1 H 0.9665975885 0.3156344240 0.7839581638 H 0.1201610000 0 C10_1 C 1.0566748499 0.4088310293 0.8349194203 C3 -0.1193350000 2 C9_1 C 1.0157295676 0.5309290574 0.8816492536 C3 -0.4854364000 2 C11_1 C 1.2199515905 0.4195661188 0.8612150843 C3 0.0995224000 2 C0_1 C 0.8552879580 0.5440865086 0.8702189481 C2 0.5043514000 1 C8_1 C 1.1526398762 0.6371453927 0.9443372458 C3 0.4517458000 2 S0_1 S 1.3270288006 0.5822580238 0.9437475237 S2 -0.0456008000 3 C1_1 C 1.3049914912 0.3081813523 0.8322152039 C4 -0.1639421000 3 N2_1 N 0.7233086237 0.5582986399 0.8637722677 N -0.4826460000 1 N0_1 N 1.1386245212 0.7596700002 0.9974874381 N -0.5066723000 2 H1_1 H 1.2934597848 0.2100806694 0.8661425349 H 0.0677642000 0 H2_1 H 1.2411294982 0.2432258605 0.7717313515 H 0.0677642000 0 H3_1 H 1.4426224766 0.3812484721 0.8368011248 H 0.0677642000 0 C2_1 C 1.2545035072 0.8788378518 1.0603169801 C3 0.4659746000 2 H0_1 H 1.0177919125 0.7632981233 0.9924537303 H 0.3325750000 0 C3_1 C 1.1984937357 0.9800122196 1.1119221370 C3 -0.3694294000 2 C7_1 C 1.4313898766 0.9097270594 1.0780495817 C3 -0.1393062000 2 N1_1 N 1.0245535057 0.9677913490 1.0989301347 N 0.6580224000 2 C4_1 C 1.3145416423 1.0979561793 1.1782997787 C3 -0.0094750000 2 C6_1 C 1.5441640151 1.0287703544 1.1431739310 C3 -0.1201610000 2 H7_1 H 1.4819445306 0.8416539607 1.0391762769 H 0.1201610000 0 O0_1 O 0.9141214212 0.8651634847 1.0394697232 O1 -0.3770620000 2 O1_1 O 0.9839740840 1.0588669867 1.1462225300 O1 -0.3770620000 2 C5_1 C 1.4858426668 1.1218567611 1.1946066508 C3 -0.1201610000 2 H4_1 H 1.2654602827 1.1700119645 1.2159221493 H 0.1201610000 0 H6_1 H 1.6801907697 1.0502177348 1.1537635695 H 0.1201610000 0 H5_1 H 1.5748138713 1.2136924493 1.2461504259 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_324 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9222336680 _cell_length_b 7.2421476024 _cell_length_c 82.4603700125 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.0109026028 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1699877795 0.4430376682 -0.0806022941 S2 -0.0456008000 3 C8_0 C -0.0198936833 0.2263538127 -0.0756709227 C3 0.4517458000 2 C11_0 C -0.0384293430 0.4218026973 -0.1007545462 C3 0.0995224000 2 N0_0 N -0.0409165516 0.1401024136 -0.0609008541 N -0.5066723000 2 C9_0 C 0.1343091865 0.1424812622 -0.0892898342 C3 -0.4854364000 2 C1_0 C -0.1028290825 0.5718734369 -0.1126713880 C4 -0.1639421000 3 C10_0 C 0.1188503674 0.2556498292 -0.1034218974 C3 -0.1193350000 2 C2_0 C -0.1752545087 0.1941040305 -0.0462065248 C3 0.4659746000 2 H0_0 H 0.0618648871 0.0082332423 -0.0602392812 H 0.3325750000 0 C0_0 C 0.2955035567 -0.0307698018 -0.0885479580 C2 0.5043514000 1 H1_0 H -0.3765196153 0.5892224444 -0.1148213994 H 0.0677642000 0 H2_0 H 0.0252336016 0.5392682401 -0.1242665737 H 0.0677642000 0 H3_0 H -0.0070915521 0.7050407959 -0.1083511939 H 0.0677642000 0 H8_0 H 0.2254807546 0.2148998645 -0.1151448945 H 0.1201610000 0 C3_0 C -0.1545765029 0.0730357235 -0.0324758769 C3 -0.3694294000 2 C7_0 C -0.3369064714 0.3662465993 -0.0435753857 C3 -0.1393062000 2 N2_0 N 0.4341459647 -0.1736465584 -0.0876317365 N -0.4826460000 1 N1_0 N 0.0093549738 -0.1039643913 -0.0332140577 N 0.6580224000 2 C4_0 C -0.2888327030 0.1263940379 -0.0172832269 C3 -0.0094750000 2 C6_0 C -0.4713006012 0.4150023235 -0.0285304036 C3 -0.1201610000 2 H7_0 H -0.3595768885 0.4643808770 -0.0534767712 H 0.1201610000 0 O0_0 O 0.1372690781 -0.1603779353 -0.0465559248 O1 -0.3770620000 2 O1_0 O 0.0267766281 -0.1991782689 -0.0206365993 O1 -0.3770620000 2 C5_0 C -0.4480410948 0.2949104767 -0.0152135848 C3 -0.1201610000 2 H4_0 H -0.2606949051 0.0310114592 -0.0072369197 H 0.1201610000 0 H6_0 H -0.5988503259 0.5480837561 -0.0272037428 H 0.1201610000 0 H5_0 H -0.5549107410 0.3324269910 -0.0033955226 H 0.1201610000 0 H8_1 H -0.2679432375 0.2714493993 -0.1339211694 H 0.1201610000 0 C10_1 C -0.3648909412 0.2302828646 -0.1456559755 C3 -0.1193350000 2 C9_1 C -0.3377367269 0.3429595737 -0.1598134230 C3 -0.4854364000 2 C11_1 C -0.5198318457 0.0639980288 -0.1483154565 C3 0.0995224000 2 C0_1 C -0.1761959601 0.5162719686 -0.1605531191 C2 0.5043514000 1 C8_1 C -0.4803221143 0.2585319166 -0.1734490382 C3 0.4517458000 2 S0_1 S -0.6347363996 0.0420719090 -0.1684880115 S2 -0.0456008000 3 C1_1 C -0.5935482270 -0.0858460763 -0.1363849254 C4 -0.1639421000 3 N2_1 N -0.0371161591 0.6592228442 -0.1614556076 N -0.4826460000 1 N0_1 N -0.4878937222 0.3439844394 -0.1882619535 N -0.5066723000 2 H1_1 H -0.4941231541 -0.2190486660 -0.1406690448 H 0.0677642000 0 H2_1 H -0.4747975930 -0.0529444067 -0.1247749146 H 0.0677642000 0 H3_1 H -0.8689072655 -0.1033134734 -0.1342776546 H 0.0677642000 0 C2_1 C -0.6079930145 0.2889424340 -0.2029981062 C3 0.4659746000 2 H0_1 H -0.3832679338 0.4755363083 -0.1889520158 H 0.3325750000 0 C3_1 C -0.5757546119 0.4094468205 -0.2167699902 C3 -0.3694294000 2 C7_1 C -0.7658413231 0.1162644887 -0.2056052850 C3 -0.1393062000 2 N1_1 N -0.4195160881 0.5882442225 -0.2159121234 N 0.6580224000 2 C4_1 C -0.6909801601 0.3538496541 -0.2320666039 C3 -0.0094750000 2 C6_1 C -0.8821420479 0.0654106195 -0.2207234118 C3 -0.1201610000 2 H7_1 H -0.7986516059 0.0191656282 -0.1956452122 H 0.1201610000 0 O0_1 O -0.4042553994 0.6864849449 -0.2283340298 O1 -0.3770620000 2 O1_1 O -0.2969605995 0.6434822522 -0.2026199364 O1 -0.3770620000 2 C5_1 C -0.8436989732 0.1839060384 -0.2341156495 C3 -0.1201610000 2 H4_1 H -0.6524819865 0.4480732732 -0.2421988270 H 0.1201610000 0 H6_1 H -1.0061579303 -0.0682835990 -0.2220777770 H 0.1201610000 0 H5_1 H -0.9298688744 0.1433994330 -0.2460694052 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_325 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7017234885 _cell_length_b 8.1327013298 _cell_length_c 10.9506504850 _cell_angle_alpha 77.5330130418 _cell_angle_beta 97.2773500777 _cell_angle_gamma 65.5379126689 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0956221854 0.6635872925 0.3414547989 S2 -0.0456008000 3 C8_0 C 0.1489694114 0.8328645860 0.3839939854 C3 0.4517458000 2 C11_0 C -0.0259526533 0.8075105071 0.1841910598 C3 0.0995224000 2 N0_0 N 0.2521037649 0.8165276638 0.5013797737 N -0.5066723000 2 C9_0 C 0.0716824803 0.9974738878 0.2788527835 C3 -0.4854364000 2 C1_0 C -0.1068324235 0.7368250537 0.0878177493 C4 -0.1639421000 3 C10_0 C -0.0270264032 0.9797342222 0.1666546610 C3 -0.1193350000 2 C2_0 C 0.3448618672 0.6686429515 0.6126916392 C3 0.4659746000 2 H0_0 H 0.2703378124 0.9331024807 0.5105456165 H 0.3325750000 0 C0_0 C 0.0912456611 1.1601229768 0.2853477487 C2 0.5043514000 1 H1_0 H 0.0110073344 0.6364650470 0.0551261683 H 0.0677642000 0 H2_0 H -0.2085897142 0.8553569655 0.0035285888 H 0.0677642000 0 H3_0 H -0.1863887875 0.6617885611 0.1277921574 H 0.0677642000 0 H8_0 H -0.0954383429 1.0924574067 0.0757537926 H 0.1201610000 0 C3_0 C 0.4368973292 0.6929403855 0.7251920005 C3 -0.3694294000 2 C7_0 C 0.3546169102 0.4881886349 0.6247193675 C3 -0.1393062000 2 N2_0 N 0.1073540947 1.2950482281 0.2923665218 N -0.4826460000 1 N1_0 N 0.4386464400 0.8678514488 0.7275852877 N 0.6580224000 2 C4_0 C 0.5290732997 0.5437994148 0.8407524923 C3 -0.0094750000 2 C6_0 C 0.4468470283 0.3428890312 0.7392262581 C3 -0.1201610000 2 H7_0 H 0.2890714671 0.4600249834 0.5428467326 H 0.1201610000 0 O0_0 O 0.5069369178 0.8836792308 0.8314458119 O1 -0.3770620000 2 O1_0 O 0.3701481722 1.0036419663 0.6241457953 O1 -0.3770620000 2 C5_0 C 0.5337041296 0.3701878956 0.8488760432 C3 -0.1201610000 2 H4_0 H 0.5965823654 0.5706885182 0.9225753428 H 0.1201610000 0 H6_0 H 0.4508533484 0.2062060200 0.7433604278 H 0.1201610000 0 H5_0 H 0.6028733488 0.2557782883 0.9391760973 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_326 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9231461328 _cell_length_b 8.9096918752 _cell_length_c 38.4785260622 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.6479706875 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1415028470 0.4925475990 -0.4677519781 S2 -0.0456008000 3 C8_0 C -0.2517593019 0.5564330106 -0.4775997420 C3 0.4517458000 2 C11_0 C -0.1521354632 0.5873566153 -0.4280450637 C3 0.0995224000 2 N0_0 N -0.2952218290 0.5238901628 -0.5067470696 N -0.5066723000 2 C9_0 C -0.2946517932 0.6508163824 -0.4507172251 C3 -0.4854364000 2 C1_0 C -0.0758358446 0.5713692627 -0.4043177715 C4 -0.1639421000 3 C10_0 C -0.2369365176 0.6668152492 -0.4228182838 C3 -0.1193350000 2 C2_0 C -0.2671934302 0.4355169376 -0.5353653602 C3 0.4659746000 2 H0_0 H -0.3620483683 0.5731094180 -0.5082926945 H 0.3325750000 0 C0_0 C -0.3842229781 0.7222968305 -0.4520561393 C2 0.5043514000 1 H1_0 H -0.0095563822 0.5217293594 -0.4180196123 H 0.0677642000 0 H2_0 H -0.1019244570 0.4989040492 -0.3819060168 H 0.0677642000 0 H3_0 H -0.0578178017 0.6815965086 -0.3941096201 H 0.0677642000 0 H8_0 H -0.2592102795 0.7342725606 -0.3996092325 H 0.1201610000 0 C3_0 C -0.3249056115 0.4302453879 -0.5637100837 C3 -0.3694294000 2 C7_0 C -0.1822104658 0.3467702161 -0.5390775402 C3 -0.1393062000 2 N2_0 N -0.4584963001 0.7823150720 -0.4535440913 N -0.4826460000 1 N1_0 N -0.4111909025 0.5176310026 -0.5640538292 N 0.6580224000 2 C4_0 C -0.2980711010 0.3380645236 -0.5929815804 C3 -0.0094750000 2 C6_0 C -0.1569226031 0.2573961213 -0.5682626671 C3 -0.1201610000 2 H7_0 H -0.1354494722 0.3459762889 -0.5185125121 H 0.1201610000 0 O0_0 O -0.4501928697 0.5238932318 -0.5915410004 O1 -0.3770620000 2 O1_0 O -0.4461827925 0.5877971501 -0.5367237373 O1 -0.3770620000 2 C5_0 C -0.2149621244 0.2520976223 -0.5955500750 C3 -0.1201610000 2 H4_0 H -0.3460460893 0.3343421752 -0.6131266227 H 0.1201610000 0 H6_0 H -0.0914650691 0.1893113773 -0.5695457623 H 0.1201610000 0 H5_0 H -0.1966634798 0.1797568833 -0.6182370337 H 0.1201610000 0 H5_1 H 0.0274083460 0.2452754125 -0.3837940973 H 0.1201610000 0 C5_1 C 0.0493055648 0.2405318072 -0.3576582594 C3 -0.1201610000 2 C4_1 C 0.0600230871 0.3707319258 -0.3390725288 C3 -0.0094750000 2 C6_1 C 0.0672077639 0.1018130754 -0.3423561197 C3 -0.1201610000 2 C3_1 C 0.0860341009 0.3654337223 -0.3049808258 C3 -0.3694294000 2 H4_1 H 0.0483406246 0.4805901471 -0.3500871695 H 0.1201610000 0 C7_1 C 0.0938491543 0.0938666751 -0.3089789741 C3 -0.1393062000 2 H6_1 H 0.0601041853 -0.0015521040 -0.3569374338 H 0.1201610000 0 N1_1 N 0.0952153884 0.5071299893 -0.2879305371 N 0.6580224000 2 C2_1 C 0.1029783752 0.2243571490 -0.2887621668 C3 0.4659746000 2 H7_1 H 0.1099765095 -0.0156835459 -0.2987620261 H 0.1201610000 0 O0_1 O 0.0843657174 0.6257216985 -0.3040820660 O1 -0.3770620000 2 O1_1 O 0.1146447364 0.5089579361 -0.2565971237 O1 -0.3770620000 2 N0_1 N 0.1280017269 0.2208019213 -0.2554508866 N -0.5066723000 2 C8_1 C 0.1432729145 0.1041122451 -0.2335226968 C3 0.4517458000 2 H0_1 H 0.1330503730 0.3284258612 -0.2455890683 H 0.3325750000 0 S0_1 S 0.1252171372 -0.0848472600 -0.2407614217 S2 -0.0456008000 3 C9_1 C 0.1718391673 0.1250490252 -0.2001891323 C3 -0.4854364000 2 C11_1 C 0.1537421477 -0.1358599803 -0.1997624104 C3 0.0995224000 2 C0_1 C 0.1910673087 0.2649876023 -0.1856041278 C2 0.5043514000 1 C10_1 C 0.1770659230 -0.0124205950 -0.1814895910 C3 -0.1193350000 2 C1_1 C 0.1498274526 -0.2953266180 -0.1883629160 C4 -0.1639421000 3 N2_1 N 0.2068095552 0.3781265513 -0.1718895123 N -0.4826460000 1 H8_1 H 0.1972258994 -0.0182744205 -0.1551356484 H 0.1201610000 0 H1_1 H 0.1845814950 -0.3078184050 -0.1645535075 H 0.0677642000 0 H2_1 H 0.0746872003 -0.3352446246 -0.1828947259 H 0.0677642000 0 H3_1 H 0.1866061882 -0.3703382248 -0.2083275983 H 0.0677642000 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 7.2742203492 _cell_length_b 3.9191524548 _cell_length_c 82.4654276088 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.0956232313 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0452389978 0.3307714869 0.6696785968 S2 -0.0456008000 3 C8_0 C -0.2583754746 0.4801013126 0.6746656519 C3 0.4517458000 2 C11_0 C -0.0804001095 0.4517603509 0.6494547465 C3 0.0995224000 2 N0_0 N -0.3354818160 0.4620438591 0.6894351021 N -0.5066723000 2 C9_0 C -0.3513742641 0.6271942168 0.6610326670 C3 -0.4854364000 2 C1_0 C 0.0621196041 0.3874633443 0.6375009725 C4 -0.1639421000 3 C10_0 C -0.2482999678 0.6052146652 0.6468428509 C3 -0.1193350000 2 C2_0 C -0.2738369066 0.3291977866 0.7040998364 C3 0.4659746000 2 H0_0 H -0.4675402503 0.5604449852 0.6900346024 H 0.3325750000 0 C0_0 C -0.5240380326 0.7867613361 0.6617086566 C2 0.5043514000 1 H1_0 H 0.0136546684 0.4840813199 0.6255251682 H 0.0677642000 0 H2_0 H 0.0925430514 0.1142697290 0.6363887068 H 0.0677642000 0 H3_0 H 0.1923299283 0.5142284091 0.6411710064 H 0.0677642000 0 H8_0 H -0.2990483085 0.7013598056 0.6350780816 H 0.1201610000 0 C3_0 C -0.3893930374 0.3427427351 0.7176677223 C3 -0.3694294000 2 C7_0 C -0.0990779143 0.1756229410 0.7068333425 C3 -0.1393062000 2 N2_0 N -0.6660756373 0.9252440844 0.6624967100 N -0.4826460000 1 N1_0 N -0.5672945573 0.5017070000 0.7167931468 N 0.6580224000 2 C4_0 C -0.3294894681 0.2056802507 0.7327886309 C3 -0.0094750000 2 C6_0 C -0.0430525989 0.0407664569 0.7218196602 C3 -0.1201610000 2 H7_0 H -0.0045919130 0.1612884725 0.6970796883 H 0.1201610000 0 O0_0 O -0.6298780837 0.6299493573 0.7034848600 O1 -0.3770620000 2 O1_0 O -0.6573667396 0.5152835236 0.7292316823 O1 -0.3770620000 2 C5_0 C -0.1585022234 0.0544131117 0.7349292787 C3 -0.1201610000 2 H4_0 H -0.4210863973 0.2213635020 0.7427425966 H 0.1201610000 0 H6_0 H 0.0919954440 -0.0795051151 0.7232789214 H 0.1201610000 0 H5_0 H -0.1152878073 -0.0534071869 0.7466872080 H 0.1201610000 0 H1_1 H -0.5166340000 0.2115159641 0.6252127176 H 0.0677642000 0 C1_1 C -0.5663022003 0.3074631779 0.6132591798 C4 -0.1639421000 3 C11_1 C -0.4242399385 0.2471223977 0.6012165697 C3 0.0995224000 2 H2_1 H -0.5984653718 0.5799124430 0.6144101785 H 0.0677642000 0 H3_1 H -0.6958542200 0.1778121833 0.6096342217 H 0.0677642000 0 S0_1 S -0.4617902374 0.3719092807 0.5810843071 S2 -0.0456008000 3 C10_1 C -0.2556964363 0.0951090366 0.6036174249 C3 -0.1193350000 2 C8_1 C -0.2489708780 0.2260669950 0.5758240749 C3 0.4517458000 2 C9_1 C -0.1540965066 0.0772087469 0.5893173036 C3 -0.4854364000 2 H8_1 H -0.2032926137 -0.0031980748 0.6152914938 H 0.1201610000 0 N0_1 N -0.1746648396 0.2486220848 0.5609423524 N -0.5066723000 2 C0_1 C 0.0187768068 -0.0810542278 0.5885139672 C2 0.5043514000 1 C2_1 C -0.2401718132 0.3853304208 0.5464646470 C3 0.4659746000 2 H0_1 H -0.0430710903 0.1504908483 0.5600298059 H 0.3325750000 0 N2_1 N 0.1609032681 -0.2193391720 0.5877515728 N -0.4826460000 1 C3_1 C -0.1290691915 0.3754468773 0.5325986243 C3 -0.3694294000 2 C7_1 C -0.4154300326 0.5395288826 0.5442286537 C3 -0.1393062000 2 N1_1 N 0.0484890481 0.2149887343 0.5328995370 N 0.6580224000 2 C4_1 C -0.1935523193 0.5176917025 0.5177262976 C3 -0.0094750000 2 C6_1 C -0.4759484143 0.6797045246 0.5294760053 C3 -0.1201610000 2 H7_1 H -0.5069784634 0.5506245653 0.5542047390 H 0.1201610000 0 O0_1 O 0.1148878080 0.0838464905 0.5460196040 O1 -0.3770620000 2 O1_1 O 0.1340808177 0.2028859370 0.5202096024 O1 -0.3770620000 2 C5_1 C -0.3643078808 0.6709926217 0.5161119930 C3 -0.1201610000 2 H4_1 H -0.1062435088 0.5041759168 0.5074870101 H 0.1201610000 0 H6_1 H -0.6112859932 0.7996695002 0.5284064604 H 0.1201610000 0 H5_1 H -0.4105720937 0.7810753219 0.5044925028 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_328 _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 82.8121005069 _cell_length_b 3.9497717332 _cell_length_c 7.2233898563 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.1467062390 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4529144068 0.5395967274 -0.2155706556 S2 -0.0456008000 3 C8_0 C -0.4478954211 0.6948904129 -0.0023866188 C3 0.4517458000 2 C11_0 C -0.4729647332 0.6672452545 -0.1834787660 C3 0.0995224000 2 N0_0 N -0.4332599683 0.6735007143 0.0772504069 N -0.5066723000 2 C9_0 C -0.4613612291 0.8496199890 0.0880466234 C3 -0.4854364000 2 C1_0 C -0.4849226428 0.5967303122 -0.3262747458 C4 -0.1639421000 3 C10_0 C -0.4754547548 0.8295602966 -0.0171323382 C3 -0.1193350000 2 C2_0 C -0.4187288464 0.5363690514 0.0176894752 C3 0.4659746000 2 H0_0 H -0.4326718974 0.7730964182 0.2098404529 H 0.3325750000 0 C0_0 C -0.4606404005 1.0108674043 0.2611100911 C2 0.5043514000 1 H1_0 H -0.4815548650 0.7234102301 -0.4579059809 H 0.0677642000 0 H2_0 H -0.4969113991 0.6865509792 -0.2765575032 H 0.0677642000 0 H3_0 H -0.4857568291 0.3249525887 -0.3561973441 H 0.0677642000 0 H8_0 H -0.4869903124 0.9383598441 0.0302974560 H 0.1201610000 0 C3_0 C -0.4052924334 0.5472953789 0.1358146591 C3 -0.3694294000 2 C7_0 C -0.4159988859 0.3811629245 -0.1574063924 C3 -0.1393062000 2 N2_0 N -0.4597921757 1.1487655363 0.4039449056 N -0.4826460000 1 N1_0 N -0.4061607240 0.7077848817 0.3141283998 N 0.6580224000 2 C4_0 C -0.3902983026 0.4061834690 0.0780742378 C3 -0.0094750000 2 C6_0 C -0.4011410773 0.2423146202 -0.2112683716 C3 -0.1201610000 2 H7_0 H -0.4256462982 0.3689774178 -0.2539404433 H 0.1201610000 0 O0_0 O -0.3938183760 0.7193426834 0.4062111127 O1 -0.3770620000 2 O1_0 O -0.4193582496 0.8393948001 0.3750752195 O1 -0.3770620000 2 C5_0 C -0.3881624066 0.2533515375 -0.0932629301 C3 -0.1201610000 2 H4_0 H -0.3804421535 0.4200974905 0.1716157151 H 0.1201610000 0 H6_0 H -0.3996769795 0.1209277074 -0.3466222433 H 0.1201610000 0 H5_0 H -0.3765085573 0.1424816468 -0.1348798100 H 0.1201610000 0 H5_1 H -0.3698801271 0.6425079706 -0.3654276061 H 0.1201610000 0 C5_1 C -0.3582140180 0.7535205479 -0.4063621253 C3 -0.1201610000 2 C4_1 C -0.3560089238 0.9065162616 -0.5775817447 C3 -0.0094750000 2 C6_1 C -0.3452858944 0.7424537548 -0.2876647437 C3 -0.1201610000 2 C3_1 C -0.3409983451 1.0477631409 -0.6345164791 C3 -0.3694294000 2 H4_1 H -0.3658227439 0.9203978981 -0.6716874274 H 0.1201610000 0 C7_1 C -0.3304140366 0.8815017591 -0.3407171084 C3 -0.1393062000 2 H6_1 H -0.3467944353 0.6208268640 -0.1524100318 H 0.1201610000 0 N1_1 N -0.3400666866 1.2085033230 -0.8127757938 N 0.6580224000 2 C2_1 C -0.3276139410 1.0369312197 -0.5156440194 C3 0.4659746000 2 H7_1 H -0.3208078354 0.8690131617 -0.2436774315 H 0.1201610000 0 O0_1 O -0.3268381825 1.3392945789 -0.8732724237 O1 -0.3770620000 2 O1_1 O -0.3523900918 1.2210188848 -0.9052003879 O1 -0.3770620000 2 N0_1 N -0.3130599442 1.1742466593 -0.5743167276 N -0.5066723000 2 C8_1 C -0.2984911128 1.1967772187 -0.4932942574 C3 0.4517458000 2 H0_1 H -0.3135671791 1.2730053443 -0.7071652354 H 0.3325750000 0 S0_1 S -0.2936535451 1.0449072404 -0.2787928034 S2 -0.0456008000 3 C9_1 C -0.2849680434 1.3513424522 -0.5828067679 C3 -0.4854364000 2 C11_1 C -0.2736387213 1.1750719993 -0.3088504510 C3 0.0995224000 2 C0_1 C -0.2857182843 1.5139213563 -0.7554424230 C2 0.5043514000 1 C10_1 C -0.2709617749 1.3338787793 -0.4759166421 C3 -0.1193350000 2 C1_1 C -0.2618060879 1.1080389978 -0.1644993099 C4 -0.1639421000 3 N2_1 N -0.2866814484 1.6537091195 -0.8975876384 N -0.4826460000 1 H8_1 H -0.2593226633 1.4402556679 -0.5215516651 H 0.1201610000 0 H1_1 H -0.2662188908 1.2026543897 -0.0285145295 H 0.0677642000 0 H2_1 H -0.2502928409 1.2337385046 -0.2027615267 H 0.0677642000 0 H3_1 H -0.2595373230 0.8357835166 -0.1489741259 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_329 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9411991672 _cell_length_b 4.0361978847 _cell_length_c 24.6995344033 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.6202142447 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0181919491 0.4437498860 0.0737567856 S2 -0.0456008000 3 C8_0 C 0.1033133359 0.6433614730 0.1130945933 C3 0.4517458000 2 C11_0 C -0.0894576962 0.4606338011 0.1268398552 C3 0.0995224000 2 N0_0 N 0.1886958804 0.7280026641 0.0871236659 N -0.5066723000 2 C9_0 C 0.0895194992 0.7154352275 0.1664074931 C3 -0.4854364000 2 C1_0 C -0.2100380967 0.3351533313 0.1181821468 C4 -0.1639421000 3 C10_0 C -0.0203147150 0.6072502017 0.1734081012 C3 -0.1193350000 2 C2_0 C 0.3059414706 0.7591301607 0.1093283048 C3 0.4659746000 2 H0_0 H 0.1645205196 0.8075008160 0.0460734868 H 0.3325750000 0 C0_0 C 0.1679093084 0.8999995927 0.2075609162 C2 0.5043514000 1 H1_0 H -0.2169884070 0.0740519641 0.1053118924 H 0.0677642000 0 H2_0 H -0.2706493623 0.4760041725 0.0852102786 H 0.0677642000 0 H3_0 H -0.2367690904 0.3598112454 0.1573426213 H 0.0677642000 0 H8_0 H -0.0481288469 0.6480401965 0.2115710370 H 0.1201610000 0 C3_0 C 0.3761693972 0.9289827991 0.0789945139 C3 -0.3694294000 2 C7_0 C 0.3626297321 0.6204925303 0.1615116111 C3 -0.1393062000 2 N2_0 N 0.2304929737 1.0573605791 0.2422274820 N -0.4826460000 1 N1_0 N 0.3282572401 1.0805180861 0.0256512133 N 0.6580224000 2 C4_0 C 0.4961281765 0.9611840713 0.1012597502 C3 -0.0094750000 2 C6_0 C 0.4809774445 0.6545517102 0.1825372149 C3 -0.1201610000 2 H7_0 H 0.3126478465 0.4782024282 0.1846756054 H 0.1201610000 0 O0_0 O 0.2222738436 1.0325626773 0.0012730979 O1 -0.3770620000 2 O1_0 O 0.3904357159 1.2591358693 0.0042816912 O1 -0.3770620000 2 C5_0 C 0.5485709218 0.8279661987 0.1528934978 C3 -0.1201610000 2 H4_0 H 0.5449490462 1.0932927281 0.0764300484 H 0.1201610000 0 H6_0 H 0.5231556355 0.5397993495 0.2224283606 H 0.1201610000 0 H5_0 H 0.6412450275 0.8521595774 0.1707486406 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_330 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1874447383 _cell_length_b 9.0767221205 _cell_length_c 18.4328464939 _cell_angle_alpha 101.1545700257 _cell_angle_beta 99.3003341033 _cell_angle_gamma 62.9230872196 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7489258435 0.9268339301 0.5314879808 S2 -0.0456008000 3 C8_0 C 0.7037406657 0.7681168422 0.5478597750 C3 0.4517458000 2 C11_0 C 0.6940797174 1.0378903174 0.6192169537 C3 0.0995224000 2 N0_0 N 0.7232768371 0.6253252590 0.5007090077 N -0.5066723000 2 C9_0 C 0.6456751463 0.8030282831 0.6193984170 C3 -0.4854364000 2 C1_0 C 0.7126423290 1.1963386070 0.6426813440 C4 -0.1639421000 3 C10_0 C 0.6400166520 0.9569860307 0.6586898327 C3 -0.1193350000 2 C2_0 C 0.7869467434 0.5640128912 0.4316257486 C3 0.4659746000 2 H0_0 H 0.6905973581 0.5426748961 0.5198558638 H 0.3325750000 0 C0_0 C 0.6098380973 0.6922025810 0.6507063262 C2 0.5043514000 1 H1_0 H 0.6261033670 1.2918232244 0.6068535205 H 0.0677642000 0 H2_0 H 0.8551367047 1.1763247245 0.6410755431 H 0.0677642000 0 H3_0 H 0.6724826197 1.2475037137 0.6994175215 H 0.0677642000 0 H8_0 H 0.5986200301 1.0038219550 0.7150128917 H 0.1201610000 0 C3_0 C 0.8128679070 0.3994761491 0.3975042489 C3 -0.3694294000 2 C7_0 C 0.8308909322 0.6555793869 0.3904054627 C3 -0.1393062000 2 N2_0 N 0.5824863645 0.5992428722 0.6774036651 N -0.4826460000 1 N1_0 N 0.7758126702 0.2910271636 0.4326016691 N 0.6580224000 2 C4_0 C 0.8770680608 0.3358679726 0.3266838542 C3 -0.0094750000 2 C6_0 C 0.8956194041 0.5892000535 0.3208601244 C3 -0.1201610000 2 H7_0 H 0.8113515714 0.7819376510 0.4126734726 H 0.1201610000 0 O0_0 O 0.7039456986 0.3464821502 0.4940886423 O1 -0.3770620000 2 O1_0 O 0.8142548328 0.1455022445 0.4024138050 O1 -0.3770620000 2 C5_0 C 0.9189697600 0.4286210146 0.2881593474 C3 -0.1201610000 2 H4_0 H 0.8918786665 0.2115284344 0.3033122467 H 0.1201610000 0 H6_0 H 0.9280384082 0.6634164239 0.2907543837 H 0.1201610000 0 H5_0 H 0.9685394323 0.3787126532 0.2332482028 H 0.1201610000 0 H8_1 H 0.8891486098 1.0267387158 0.7846878094 H 0.1201610000 0 C10_1 C 0.9894242299 0.9691078122 0.8293803622 C3 -0.1193350000 2 C9_1 C 0.9541351992 0.8913517655 0.8813924802 C3 -0.4854364000 2 C11_1 C 1.1613441670 0.9636606813 0.8408398740 C3 0.0995224000 2 C0_1 C 0.7884969830 0.8792305683 0.8810093655 C2 0.5043514000 1 C8_1 C 1.1044804648 0.8269175312 0.9339776196 C3 0.4517458000 2 S0_1 S 1.2834925326 0.8640696401 0.9175152256 S2 -0.0456008000 3 C1_1 C 1.2462596710 1.0251507201 0.7952085686 C4 -0.1639421000 3 N2_1 N 0.6515599038 0.8680080040 0.8811861149 N -0.4826460000 1 N0_1 N 1.1006291168 0.7472664999 0.9891886304 N -0.5066723000 2 H1_1 H 1.2984914909 1.1111878114 0.8286817173 H 0.0677642000 0 H2_1 H 1.3625293030 0.9210634496 0.7677236726 H 0.0677642000 0 H3_1 H 1.1425663398 1.0898269961 0.7521234967 H 0.0677642000 0 C2_1 C 1.2247142032 0.6818458271 1.0471949286 C3 0.4659746000 2 H0_1 H 0.9801127760 0.7367564376 0.9903969738 H 0.3325750000 0 C3_1 C 1.1783779432 0.6103442282 1.0991406342 C3 -0.3694294000 2 C7_1 C 1.3997120255 0.6817110631 1.0602032538 C3 -0.1393062000 2 N1_1 N 1.0043816009 0.6058284300 1.0938577054 N 0.6580224000 2 C4_1 C 1.3023954997 0.5448412021 1.1597463263 C3 -0.0094750000 2 C6_1 C 1.5193774477 0.6175822872 1.1206244448 C3 -0.1201610000 2 H7_1 H 1.4435763920 0.7327642028 1.0225596197 H 0.1201610000 0 O0_1 O 0.8832757841 0.6673772530 1.0418178981 O1 -0.3770620000 2 O1_1 O 0.9727208134 0.5427244373 1.1412716632 O1 -0.3770620000 2 C5_1 C 1.4711550059 0.5490058340 1.1710589107 C3 -0.1201610000 2 H4_1 H 1.2630425826 0.4907411361 1.1975710646 H 0.1201610000 0 H6_1 H 1.6540491432 0.6180539740 1.1277053430 H 0.1201610000 0 H5_1 H 1.5652521022 0.4975969582 1.2183746501 H 0.1201610000 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 7.3097725651 _cell_length_b 3.8895082903 _cell_length_c 82.5285857931 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6874277338 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2993241792 0.3652492773 0.2061966142 S2 -0.0456008000 3 C8_0 C -0.5149645065 0.2169013880 0.2013730485 C3 0.4517458000 2 C11_0 C -0.3205484447 0.2375855135 0.2263069963 C3 0.0995224000 2 N0_0 N -0.6020509578 0.2393767373 0.1867547117 N -0.5066723000 2 C9_0 C -0.5982444282 0.0650014379 0.2149788093 C3 -0.4854364000 2 C1_0 C -0.1714185234 0.3033783358 0.2381420348 C4 -0.1639421000 3 C10_0 C -0.4857666348 0.0819498819 0.2290279642 C3 -0.1193350000 2 C2_0 C -0.5503768210 0.3742781415 0.1721000570 C3 0.4659746000 2 H0_0 H -0.7343722284 0.1425401435 0.1862902593 H 0.3325750000 0 C0_0 C -0.7707093466 -0.0947788237 0.2142703533 C2 0.5043514000 1 H1_0 H -0.1524694781 0.5796957039 0.2402897910 H 0.0677642000 0 H2_0 H -0.0401498502 0.2022828469 0.2337547456 H 0.0677642000 0 H3_0 H -0.2045475447 0.1792228109 0.2497409531 H 0.0677642000 0 H8_0 H -0.5262943294 -0.0224877808 0.2407308755 H 0.1201610000 0 C3_0 C -0.6750135281 0.3648075457 0.1587129236 C3 -0.3694294000 2 C7_0 C -0.3775160811 0.5258310229 0.1692056296 C3 -0.1393062000 2 N2_0 N -0.9129157407 -0.2323752601 0.2133435715 N -0.4826460000 1 N1_0 N -0.8522068968 0.2072856367 0.1597695031 N 0.6580224000 2 C4_0 C -0.6252815621 0.5040253169 0.1436008756 C3 -0.0094750000 2 C6_0 C -0.3315819750 0.6629372189 0.1542406095 C3 -0.1201610000 2 H7_0 H -0.2764345451 0.5364199283 0.1788096605 H 0.1201610000 0 O0_0 O -0.9055812360 0.0771673567 0.1730776211 O1 -0.3770620000 2 O1_0 O -0.9506495931 0.1968384975 0.1474799941 O1 -0.3770620000 2 C5_0 C -0.4557490976 0.6535224618 0.1413073027 C3 -0.1201610000 2 H4_0 H -0.7236936859 0.4910631575 0.1337936964 H 0.1201610000 0 H6_0 H -0.1974547912 0.7813225530 0.1526670912 H 0.1201610000 0 H5_0 H -0.4207585479 0.7632648036 0.1295618784 H 0.1201610000 0 H5_1 H -0.2010167195 0.2382102696 0.1228045897 H 0.1201610000 0 C5_1 C -0.1405278362 0.2126278126 0.1107836236 C3 -0.1201610000 2 C4_1 C 0.0329648046 0.0767658371 0.1090941291 C3 -0.0094750000 2 C6_1 C -0.2353703493 0.3231482160 0.0969576401 C3 -0.1201610000 2 C3_1 C 0.1155380882 0.0507502297 0.0937298735 C3 -0.3694294000 2 H4_1 H 0.1096142252 -0.0091546931 0.1195827287 H 0.1201610000 0 C7_1 C -0.1564759797 0.2984382755 0.0817189182 C3 -0.1393062000 2 H6_1 H -0.3709663586 0.4376512180 0.0981304211 H 0.1201610000 0 N1_1 N 0.2949665066 -0.0986668000 0.0930041698 N 0.6580224000 2 C2_1 C 0.0213582477 0.1635372570 0.0795347455 C3 0.4659746000 2 H7_1 H -0.2312501027 0.3926656585 0.0712432185 H 0.1201610000 0 O0_1 O 0.3596162511 -0.2344544412 0.1054254549 O1 -0.3770620000 2 O1_1 O 0.3834866955 -0.0936873248 0.0797887691 O1 -0.3770620000 2 N0_1 N 0.1029493703 0.1451524331 0.0645280068 N -0.5066723000 2 C8_1 C 0.0231926239 0.1756386464 0.0495181937 C3 0.4517458000 2 H0_1 H 0.2394231618 0.0783386094 0.0650833769 H 0.3325750000 0 S0_1 S -0.1920976181 0.0246422393 0.0445349349 S2 -0.0456008000 3 C9_1 C 0.1143860499 0.2979864149 0.0357694761 C3 -0.4854364000 2 C11_1 C -0.1611180708 0.1201999910 0.0241446175 C3 0.0995224000 2 C0_1 C 0.2876922616 0.4558915693 0.0364245801 C2 0.5043514000 1 C10_1 C 0.0080047803 0.2606941379 0.0214107312 C3 -0.1193350000 2 C1_1 C -0.3089115815 0.0570298116 0.0121324678 C4 -0.1639421000 3 N2_1 N 0.4293941937 0.5958634995 0.0369833272 N -0.4826460000 1 H8_1 H 0.0559895146 0.3407358894 0.0095093687 H 0.1201610000 0 H1_1 H -0.3444053406 -0.2167240100 0.0113747706 H 0.0677642000 0 H2_1 H -0.2644202729 0.1446434166 0.0000958642 H 0.0677642000 0 H3_1 H -0.4346915812 0.1942151381 0.0155147852 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_332 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6950100283 _cell_length_b 11.2124733868 _cell_length_c 14.0046335413 _cell_angle_alpha 90.4905720724 _cell_angle_beta 86.6560030397 _cell_angle_gamma 97.7321347557 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0329056285 0.3289390199 0.3280950159 S2 -0.0456008000 3 C8_0 C 0.0756984353 0.2935962466 0.2093121440 C3 0.4517458000 2 C11_0 C 0.0608051503 0.4829499306 0.3057336412 C3 0.0995224000 2 N0_0 N 0.0880066643 0.1817478467 0.1714893696 N -0.5066723000 2 C9_0 C 0.1061207431 0.3992522382 0.1543159609 C3 -0.4854364000 2 C1_0 C 0.0406980706 0.5703187101 0.3851995778 C4 -0.1639421000 3 C10_0 C 0.0978513304 0.5055258183 0.2104071172 C3 -0.1193350000 2 C2_0 C 0.0298152275 0.0683216192 0.2058311874 C3 0.4659746000 2 H0_0 H 0.1452968160 0.1784019111 0.1028822036 H 0.3325750000 0 C0_0 C 0.1313061602 0.3983833326 0.0539356317 C2 0.5043514000 1 H1_0 H -0.0899565249 0.5547509170 0.4226120509 H 0.0677642000 0 H2_0 H 0.0577143344 0.6619985378 0.3564292153 H 0.0677642000 0 H3_0 H 0.1394236252 0.5665665632 0.4384408404 H 0.0677642000 0 H8_0 H 0.1143429795 0.5951007991 0.1793586013 H 0.1201610000 0 C3_0 C 0.0544740008 -0.0353845907 0.1482602702 C3 -0.3694294000 2 C7_0 C -0.0580305921 0.0468531911 0.2965568390 C3 -0.1393062000 2 N2_0 N 0.1489451428 0.3966916882 -0.0297248208 N -0.4826460000 1 N1_0 N 0.1508885175 -0.0270925080 0.0573614118 N 0.6580224000 2 C4_0 C -0.0178876605 -0.1514994414 0.1789561758 C3 -0.0094750000 2 C6_0 C -0.1238162678 -0.0685336946 0.3266420256 C3 -0.1201610000 2 H7_0 H -0.0809030893 0.1207833968 0.3444001180 H 0.1201610000 0 O0_0 O 0.2159684570 0.0758391956 0.0251510908 O1 -0.3770620000 2 O1_0 O 0.1711927968 -0.1206008098 0.0115574382 O1 -0.3770620000 2 C5_0 C -0.1074394390 -0.1684053974 0.2671612104 C3 -0.1201610000 2 H4_0 H -0.0035204542 -0.2262553753 0.1304190619 H 0.1201610000 0 H6_0 H -0.1916193897 -0.0810972201 0.3969730685 H 0.1201610000 0 H5_0 H -0.1663193811 -0.2579471644 0.2903204664 H 0.1201610000 0 N1_1 N 0.3902406790 0.2994281183 0.4447580970 N 0.6580224000 2 O0_1 O 0.3613006893 0.3906262889 0.4915168386 O1 -0.3770620000 2 O1_1 O 0.3383212364 0.1946122258 0.4769128234 O1 -0.3770620000 2 C3_1 C 0.4803529173 0.3134708821 0.3521524520 C3 -0.3694294000 2 C2_1 C 0.5061695447 0.2128753401 0.2911991638 C3 0.4659746000 2 C4_1 C 0.5395591339 0.4321382821 0.3221283608 C3 -0.0094750000 2 N0_1 N 0.4497240141 0.0982459621 0.3225440538 N -0.5066723000 2 C7_1 C 0.5901619174 0.2397885412 0.1998429568 C3 -0.1393062000 2 C5_1 C 0.6214120294 0.4546724766 0.2325014657 C3 -0.1201610000 2 H4_1 H 0.5202040609 0.5044590799 0.3722807038 H 0.1201610000 0 C8_1 C 0.4510369106 -0.0117996262 0.2796868030 C3 0.4517458000 2 H0_1 H 0.3970509409 0.0985494944 0.3924715939 H 0.3325750000 0 C6_1 C 0.6453135290 0.3574091111 0.1714464086 C3 -0.1201610000 2 H7_1 H 0.6154041564 0.1676281229 0.1507061615 H 0.1201610000 0 H5_1 H 0.6686902863 0.5461428634 0.2089659066 H 0.1201610000 0 S0_1 S 0.5218727634 -0.0397385706 0.1633429026 S2 -0.0456008000 3 C9_1 C 0.3896760439 -0.1204422277 0.3271826968 C3 -0.4854364000 2 H6_1 H 0.7105489686 0.3748319455 0.1008035614 H 0.1201610000 0 C11_1 C 0.4656710935 -0.1944479898 0.1758674739 C3 0.0995224000 2 C0_1 C 0.3203199331 -0.1258983059 0.4226357955 C2 0.5043514000 1 C10_1 C 0.4001193589 -0.2229649635 0.2668999837 C3 -0.1193350000 2 C1_1 C 0.4885959220 -0.2757203178 0.0927958884 C4 -0.1639421000 3 N2_1 N 0.2613255395 -0.1301122045 0.5017657105 N -0.4826460000 1 H8_1 H 0.3587008679 -0.3149233089 0.2907569904 H 0.1201610000 0 H1_1 H 0.4388364021 -0.3688616235 0.1132072181 H 0.0677642000 0 H2_1 H 0.6269719546 -0.2728695688 0.0680293301 H 0.0677642000 0 H3_1 H 0.4158275105 -0.2510338801 0.0323483394 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_333 _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 36.6290527952 _cell_length_b 3.8512601823 _cell_length_c 8.2781758743 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6371088313 0.6478518604 0.3682134229 S2 -0.0456008000 3 C8_0 C 0.6486682697 0.7935523005 0.5585639243 C3 0.4517458000 2 C11_0 C 0.6819923133 0.5473039479 0.3196401843 C3 0.0995224000 2 N0_0 N 0.6251209316 0.9010398634 0.6784714253 N -0.5066723000 2 C9_0 C 0.6864651993 0.7659107550 0.5817077967 C3 -0.4854364000 2 C1_0 C 0.6914467088 0.4129524700 0.1562984074 C4 -0.1639421000 3 C10_0 C 0.7048734114 0.6212224485 0.4458477219 C3 -0.1193350000 2 C2_0 C 0.5901057182 1.0217802259 0.6716201139 C3 0.4659746000 2 H0_0 H 0.6347342720 0.8936677486 0.7959576407 H 0.3325750000 0 C0_0 C 0.7039702203 0.8916578870 0.7215511967 C2 0.5043514000 1 H1_0 H 0.6953997731 0.6257043133 0.0692990446 H 0.0677642000 0 H2_0 H 0.6701882645 0.2419115675 0.1075842059 H 0.0677642000 0 H3_0 H 0.7170322346 0.2659098958 0.1625779185 H 0.0677642000 0 H8_0 H 0.7342211174 0.5809622447 0.4409736564 H 0.1201610000 0 C3_0 C 0.5704930530 1.1058913051 0.8168204142 C3 -0.3694294000 2 C7_0 C 0.5714628592 1.0757957806 0.5238087098 C3 -0.1393062000 2 N2_0 N 0.7181541977 1.0064244259 0.8365630492 N -0.4826460000 1 N1_0 N 0.5859109903 1.0648778816 0.9747751301 N 0.6580224000 2 C4_0 C 0.5344476294 1.2310265370 0.8093151895 C3 -0.0094750000 2 C6_0 C 0.5361466094 1.2006914772 0.5201175400 C3 -0.1201610000 2 H7_0 H 0.5852544445 1.0259555331 0.4097759762 H 0.1201610000 0 O0_0 O 0.6181364186 0.9465698559 0.9878177250 O1 -0.3770620000 2 O1_0 O 0.5674631967 1.1431610806 1.0964130656 O1 -0.3770620000 2 C5_0 C 0.5169855268 1.2766607194 0.6631991378 C3 -0.1201610000 2 H4_0 H 0.5209243393 1.2862851531 0.9232805364 H 0.1201610000 0 H6_0 H 0.5233032109 1.2395125189 0.4027527985 H 0.1201610000 0 H5_0 H 0.4888754821 1.3690035446 0.6592511181 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_334 _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 16.8346741412 _cell_length_b 8.2121661693 _cell_length_c 17.6086140303 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5923533252 0.5409608193 0.1875744586 S2 -0.0456008000 3 C8_0 C -0.6842444531 0.4876665830 0.1519369728 C3 0.4517458000 2 C11_0 C -0.6323229695 0.6518834455 0.2623286539 C3 0.0995224000 2 N0_0 N -0.6992801783 0.3926547215 0.0895893035 N -0.5066723000 2 C9_0 C -0.7442480581 0.5549650043 0.1977415365 C3 -0.4854364000 2 C1_0 C -0.5778181821 0.7412391946 0.3142974873 C4 -0.1639421000 3 C10_0 C -0.7135431762 0.6470880162 0.2601961212 C3 -0.1193350000 2 C2_0 C -0.6495109051 0.3181935593 0.0385749123 C3 0.4659746000 2 H0_0 H -0.7582730307 0.3660777753 0.0779000529 H 0.3325750000 0 C0_0 C -0.8257564336 0.5345908880 0.1824452139 C2 0.5043514000 1 H1_0 H -0.5524527518 0.8475283975 0.2850017438 H 0.0677642000 0 H2_0 H -0.5280104310 0.6652089008 0.3333973573 H 0.0677642000 0 H3_0 H -0.6107584777 0.7858372962 0.3638250321 H 0.0677642000 0 H8_0 H -0.7512869075 0.7088130158 0.3012602832 H 0.1201610000 0 C3_0 C -0.6811064877 0.2127438438 -0.0189186896 C3 -0.3694294000 2 C7_0 C -0.5662505536 0.3377404841 0.0394178611 C3 -0.1393062000 2 N2_0 N -0.8934690483 0.5190081229 0.1688825373 N -0.4826460000 1 N1_0 N -0.7642314796 0.1829691083 -0.0272228208 N 0.6580224000 2 C4_0 C -0.6306584442 0.1324655979 -0.0704965926 C3 -0.0094750000 2 C6_0 C -0.5175854008 0.2575298245 -0.0116698225 C3 -0.1201610000 2 H7_0 H -0.5388655009 0.4184742679 0.0806300507 H 0.1201610000 0 O0_0 O -0.8133170423 0.2583622938 0.0149469166 O1 -0.3770620000 2 O1_0 O -0.7877715707 0.0833104499 -0.0758693859 O1 -0.3770620000 2 C5_0 C -0.5494235655 0.1536516525 -0.0672952268 C3 -0.1201610000 2 H4_0 H -0.6579883335 0.0536631090 -0.1127213925 H 0.1201610000 0 H6_0 H -0.4534529523 0.2752378440 -0.0083186268 H 0.1201610000 0 H5_0 H -0.5101220674 0.0913196077 -0.1069098980 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 14.2288653807 _cell_length_b 9.6857386857 _cell_length_c 17.3018761059 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.3907151123 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5554937355 0.8912070190 -0.0374687725 S2 -0.0456008000 3 C8_0 C 0.4414322142 0.9513915800 -0.0402945373 C3 0.4517458000 2 C11_0 C 0.5804599374 0.9810170224 0.0468244973 C3 0.0995224000 2 N0_0 N 0.3744181393 0.9249710269 -0.0946567327 N -0.5066723000 2 C9_0 C 0.4243804293 1.0399764223 0.0226489343 C3 -0.4854364000 2 C1_0 C 0.6767974055 0.9746035955 0.0795489255 C4 -0.1639421000 3 C10_0 C 0.5037561323 1.0546905875 0.0717754671 C3 -0.1193350000 2 C2_0 C 0.3727613568 0.8381900984 -0.1569625968 C3 0.4659746000 2 H0_0 H 0.3121589166 0.9802802636 -0.0897723574 H 0.3325750000 0 C0_0 C 0.3381020604 1.1094589677 0.0312651575 C2 0.5043514000 1 H1_0 H 0.7194428397 1.0619111001 0.0586922093 H 0.0677642000 0 H2_0 H 0.7126321571 0.8786198715 0.0630182471 H 0.0677642000 0 H3_0 H 0.6728512674 0.9798163657 0.1428322402 H 0.0677642000 0 H8_0 H 0.5032679048 1.1188762398 0.1234336091 H 0.1201610000 0 C3_0 C 0.2940231310 0.8396647444 -0.2082496594 C3 -0.3694294000 2 C7_0 C 0.4458561133 0.7441274753 -0.1745235928 C3 -0.1393062000 2 N2_0 N 0.2657657625 1.1670363678 0.0343840689 N -0.4826460000 1 N1_0 N 0.2132783743 0.9255318889 -0.1955389021 N 0.6580224000 2 C4_0 C 0.2927881043 0.7545671975 -0.2739611435 C3 -0.0094750000 2 C6_0 C 0.4423992881 0.6595341943 -0.2389689878 C3 -0.1201610000 2 H7_0 H 0.5055472016 0.7355487694 -0.1360926140 H 0.1201610000 0 O0_0 O 0.2091503710 1.0021382041 -0.1361287028 O1 -0.3770620000 2 O1_0 O 0.1477977599 0.9236648066 -0.2429997377 O1 -0.3770620000 2 C5_0 C 0.3663531775 0.6656810421 -0.2899375400 C3 -0.1201610000 2 H4_0 H 0.2320632527 0.7605360273 -0.3112807014 H 0.1201610000 0 H6_0 H 0.4997034051 0.5868163693 -0.2494608958 H 0.1201610000 0 H5_0 H 0.3646676943 0.5999216166 -0.3409160688 H 0.1201610000 0 H1_1 H 0.6434557062 0.6917133616 -0.2295592286 H 0.0677642000 0 C1_1 C 0.6865049224 0.7658325574 -0.2624578116 C4 -0.1639421000 3 C11_1 C 0.7844434533 0.7651573133 -0.2331315375 C3 0.0995224000 2 H2_1 H 0.6864700932 0.7342339672 -0.3233331461 H 0.0677642000 0 H3_1 H 0.6536860600 0.8678314779 -0.2567036281 H 0.0677642000 0 S0_1 S 0.8118357100 0.8585103127 -0.1505782340 S2 -0.0456008000 3 C10_1 C 0.8605503987 0.6912963753 -0.2589495335 C3 -0.1193350000 2 C8_1 C 0.9259622466 0.7981120084 -0.1491646801 C3 0.4517458000 2 C9_1 C 0.9415294756 0.7080886628 -0.2117257240 C3 -0.4854364000 2 H8_1 H 0.8591887501 0.6251419374 -0.3098109869 H 0.1201610000 0 N0_1 N 0.9937472654 0.8254670483 -0.0956170852 N -0.5066723000 2 C0_1 C 1.0277537335 0.6394649511 -0.2228498243 C2 0.5043514000 1 C2_1 C 0.9963690280 0.9132942457 -0.0337501693 C3 0.4659746000 2 H0_1 H 1.0555725182 0.7689585646 -0.1002242829 H 0.3325750000 0 N2_1 N 1.1000400538 0.5825201789 -0.2293995895 N -0.4826460000 1 C3_1 C 1.0760297655 0.9125014408 0.0166315552 C3 -0.3694294000 2 C7_1 C 0.9237537669 1.0081510337 -0.0159881142 C3 -0.1393062000 2 N1_1 N 1.1555625252 0.8241236896 0.0041727594 N 0.6580224000 2 C4_1 C 1.0794328066 1.0012115973 0.0808353847 C3 -0.0094750000 2 C6_1 C 0.9290812464 1.0955009548 0.0472192346 C3 -0.1201610000 2 H7_1 H 0.8629327568 1.0154616877 -0.0532880692 H 0.1201610000 0 O0_1 O 1.1575205050 0.7436730404 -0.0536406721 O1 -0.3770620000 2 O1_1 O 1.2223333914 0.8274105786 0.0505179807 O1 -0.3770620000 2 C5_1 C 1.0068011171 1.0918324485 0.0965853094 C3 -0.1201610000 2 H4_1 H 1.1411410802 0.9980056127 0.1171601289 H 0.1201610000 0 H6_1 H 0.8718823240 1.1684482589 0.0577316238 H 0.1201610000 0 H5_1 H 1.0108699993 1.1602355834 0.1463399857 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_336 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.7947665958 _cell_length_b 3.8443070960 _cell_length_c 15.2824902666 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.9112728193 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1702922721 0.0470153624 -0.0654850489 S2 -0.0456008000 3 C8_0 C -0.1752705617 -0.0645021224 0.0454931341 C3 0.4517458000 2 C11_0 C -0.1498518010 -0.0910379338 -0.0732229869 C3 0.0995224000 2 N0_0 N -0.1901246660 -0.0143748319 0.1013912808 N -0.5066723000 2 C9_0 C -0.1614325972 -0.2104044040 0.0747405388 C3 -0.4854364000 2 C1_0 C -0.1379849916 -0.0641818264 -0.1588511667 C4 -0.1639421000 3 C10_0 C -0.1471229156 -0.2208019385 0.0063115956 C3 -0.1193350000 2 C2_0 C -0.2048523959 0.1263724512 0.0875180416 C3 0.4659746000 2 H0_0 H -0.1905509786 -0.0772774059 0.1677809205 H 0.3325750000 0 C0_0 C -0.1619930861 -0.3344895742 0.1618455056 C2 0.5043514000 1 H1_0 H -0.1358461188 0.2071976372 -0.1803172755 H 0.0677642000 0 H2_0 H -0.1427890355 -0.2012329892 -0.2121130396 H 0.0677642000 0 H3_0 H -0.1260111963 -0.1786643208 -0.1513921179 H 0.0677642000 0 H8_0 H -0.1352031387 -0.3220873006 0.0166546174 H 0.1201610000 0 C3_0 C -0.2180419780 0.1848423214 0.1613539059 C3 -0.3694294000 2 C7_0 C -0.2079594174 0.2202977967 0.0025744731 C3 -0.1393062000 2 N2_0 N -0.1627213697 -0.4411814941 0.2342694908 N -0.4826460000 1 N1_0 N -0.2168621545 0.0892151976 0.2507757790 N 0.6580224000 2 C4_0 C -0.2330746020 0.3365871265 0.1484372137 C3 -0.0094750000 2 C6_0 C -0.2228834017 0.3683938607 -0.0085715249 C3 -0.1201610000 2 H7_0 H -0.1987583506 0.1694348644 -0.0565188311 H 0.1201610000 0 O0_0 O -0.2286166263 0.1591333732 0.3120071888 O1 -0.3770620000 2 O1_0 O -0.2040218647 -0.0679117656 0.2660283103 O1 -0.3770620000 2 C5_0 C -0.2355515803 0.4296339349 0.0645545127 C3 -0.1201610000 2 H4_0 H -0.2427148312 0.3770706012 0.2061739950 H 0.1201610000 0 H6_0 H -0.2246720413 0.4355371385 -0.0755085424 H 0.1201610000 0 H5_0 H -0.2473075658 0.5455534034 0.0561658736 H 0.1201610000 0 H8_1 H -0.1169725041 0.2995150980 -0.0483208259 H 0.1201610000 0 C10_1 C -0.1050679343 0.2016163719 -0.0367834898 C3 -0.1193350000 2 C9_1 C -0.0905360352 0.1961128026 -0.1040432787 C3 -0.4854364000 2 C11_1 C -0.1024787257 0.0772404689 0.0435507436 C3 0.0995224000 2 C0_1 C -0.0899676986 0.3206453848 -0.1912237129 C2 0.5043514000 1 C8_1 C -0.0767425080 0.0594761515 -0.0729846857 C3 0.4517458000 2 S0_1 S -0.0820006613 -0.0534154996 0.0380231683 S2 -0.0456008000 3 C1_1 C -0.1144655786 0.0579866158 0.1289440215 C4 -0.1639421000 3 N2_1 N -0.0895934949 0.4308684230 -0.2630278030 N -0.4826460000 1 N0_1 N -0.0617152769 -0.0045334590 -0.1266642478 N -0.5066723000 2 H1_1 H -0.1264275169 0.1695906865 0.1202222411 H 0.0677642000 0 H2_1 H -0.1165986650 -0.2110433589 0.1523412064 H 0.0677642000 0 H3_1 H -0.1097473201 0.2018630766 0.1814460568 H 0.0677642000 0 C2_1 C -0.0465739843 -0.0746548099 -0.1032625638 C3 0.4659746000 2 H0_1 H -0.0615468726 -0.0355129141 -0.1940102331 H 0.3325750000 0 C3_1 C -0.0332918983 -0.2198289354 -0.1662960082 C3 -0.3694294000 2 C7_1 C -0.0432964593 -0.0067436098 -0.0171553527 C3 -0.1393062000 2 N1_1 N -0.0349619545 -0.2987918520 -0.2561955649 N 0.6580224000 2 C4_1 C -0.0179064749 -0.2947467432 -0.1417722830 C3 -0.0094750000 2 C6_1 C -0.0279972193 -0.0798390177 0.0053601067 C3 -0.1201610000 2 H7_1 H -0.0527186525 0.1165448285 0.0322176854 H 0.1201610000 0 O0_1 O -0.0478231175 -0.1992608328 -0.2845429682 O1 -0.3770620000 2 O1_1 O -0.0236724544 -0.4630500353 -0.3045455915 O1 -0.3770620000 2 C5_1 C -0.0151827472 -0.2257817615 -0.0569327531 C3 -0.1201610000 2 H4_1 H -0.0082038263 -0.4085331843 -0.1909969703 H 0.1201610000 0 H6_1 H -0.0260598171 -0.0192899671 0.0723811356 H 0.1201610000 0 H5_1 H -0.0031093230 -0.2818459129 -0.0396269499 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_337 _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 23.1867812802 _cell_length_b 7.1557004447 _cell_length_c 28.4651498550 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1307693939 0.0398799598 0.3972088275 S2 -0.0456008000 3 C8_0 C -0.1408559081 0.0809685110 0.3381301844 C3 0.4517458000 2 C11_0 C -0.0565106538 0.0659724658 0.3935060334 C3 0.0995224000 2 N0_0 N -0.1927218711 0.0980282111 0.3153894997 N -0.5066723000 2 C9_0 C -0.0873175404 0.1085562988 0.3160121085 C3 -0.4854364000 2 C1_0 C -0.0212426982 0.0510163306 0.4372085245 C4 -0.1639421000 3 C10_0 C -0.0399186397 0.1012395069 0.3481816626 C3 -0.1193350000 2 C2_0 C -0.2483118010 0.0807871583 0.3313380919 C3 0.4659746000 2 H0_0 H -0.1917102194 0.1450887245 0.2809604667 H 0.3325750000 0 C0_0 C -0.0815770233 0.1462225789 0.2676406345 C2 0.5043514000 1 H1_0 H -0.0353383969 0.1532460944 0.4637086927 H 0.0677642000 0 H2_0 H 0.0241227570 0.0799378993 0.4292181824 H 0.0677642000 0 H3_0 H -0.0246454799 -0.0889356965 0.4529739559 H 0.0677642000 0 H8_0 H 0.0044542282 0.1242111221 0.3370118455 H 0.1201610000 0 C3_0 C -0.2958753962 0.1319909956 0.3017595288 C3 -0.3694294000 2 C7_0 C -0.2622452890 0.0143849823 0.3766782673 C3 -0.1393062000 2 N2_0 N -0.0766927796 0.1772422730 0.2274007548 N -0.4826460000 1 N1_0 N -0.2883218704 0.2132895287 0.2562117969 N 0.6580224000 2 C4_0 C -0.3531091978 0.1122098784 0.3174218435 C3 -0.0094750000 2 C6_0 C -0.3187442423 0.0010194398 0.3918993251 C3 -0.1201610000 2 H7_0 H -0.2284254190 -0.0300632851 0.4006063529 H 0.1201610000 0 O0_0 O -0.3312664130 0.2712136447 0.2342956363 O1 -0.3770620000 2 O1_0 O -0.2378137597 0.2280931743 0.2392827402 O1 -0.3770620000 2 C5_0 C -0.3647493330 0.0482567188 0.3621170481 C3 -0.1201610000 2 H4_0 H -0.3872464327 0.1513069968 0.2931496252 H 0.1201610000 0 H6_0 H -0.3270587932 -0.0496477318 0.4273114373 H 0.1201610000 0 H5_0 H -0.4089205356 0.0341910958 0.3744681580 H 0.1201610000 0 O1_1 O -0.1682340752 0.2469747103 0.4885153991 O1 -0.3770620000 2 N1_1 N -0.2115838347 0.1893192438 0.5100641171 N 0.6580224000 2 O0_1 O -0.2619860472 0.2107584701 0.4935163107 O1 -0.3770620000 2 C3_1 C -0.2039301811 0.1017124483 0.5548108944 C3 -0.3694294000 2 C2_1 C -0.2514283064 0.0509972266 0.5844544637 C3 0.4659746000 2 C4_1 C -0.1465942387 0.0740724045 0.5695240372 C3 -0.0094750000 2 N0_1 N -0.3070722070 0.0725187947 0.5688942521 N -0.5066723000 2 C7_1 C -0.2372712797 -0.0215846419 0.6291577046 C3 -0.1393062000 2 C5_1 C -0.1347771206 0.0018728770 0.6133866636 C3 -0.1201610000 2 H4_1 H -0.1124751879 0.1140198597 0.5453470292 H 0.1201610000 0 C8_1 C -0.3587337063 0.0298121881 0.5898053010 C3 0.4517458000 2 H0_1 H -0.3082643372 0.1234826353 0.5348318671 H 0.3325750000 0 C6_1 C -0.1806882567 -0.0443801227 0.6433002433 C3 -0.1201610000 2 H7_1 H -0.2709831612 -0.0633442363 0.6534417023 H 0.1201610000 0 H5_1 H -0.0905462609 -0.0175045972 0.6251447896 H 0.1201610000 0 S0_1 S -0.3692554177 -0.0227222518 0.6482285347 S2 -0.0456008000 3 C9_1 C -0.4116924358 0.0248413813 0.5657539282 C3 -0.4854364000 2 H6_1 H -0.1719787583 -0.0996252831 0.6781647440 H 0.1201610000 0 C11_1 C -0.4425636283 -0.0595694406 0.6410519342 C3 0.0995224000 2 C0_1 C -0.4179776466 0.0693197286 0.5177647554 C2 0.5043514000 1 C10_1 C -0.4587633405 -0.0280325645 0.5954633025 C3 -0.1193350000 2 C1_1 C -0.4780253254 -0.1185140386 0.6822752664 C4 -0.1639421000 3 N2_1 N -0.4241920723 0.1095786462 0.4781711095 N -0.4826460000 1 H8_1 H -0.5025397644 -0.0445429028 0.5821873333 H 0.1201610000 0 H1_1 H -0.5185511056 -0.1809109911 0.6700728022 H 0.0677642000 0 H2_1 H -0.4880377424 0.0010984732 0.7051886642 H 0.0677642000 0 H3_1 H -0.4554868809 -0.2236850610 0.7036285819 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_338 _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 30.6847655955 _cell_length_b 3.8977959781 _cell_length_c 22.5577387516 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.0917618188 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3893018019 0.9641133499 -0.6748720503 S2 -0.0456008000 3 C8_0 C 0.4504533706 1.0158420850 -0.6932405046 C3 0.4517458000 2 C11_0 C 0.3663765641 1.1526194668 -0.5954487570 C3 0.0995224000 2 N0_0 N 0.4924194599 0.9132066580 -0.7504382349 N -0.5066723000 2 C9_0 C 0.4526374031 1.1803442196 -0.6393164689 C3 -0.4854364000 2 C1_0 C 0.3117654367 1.1886926491 -0.5496345441 C4 -0.1639421000 3 C10_0 C 0.4044594210 1.2564595251 -0.5844362848 C3 -0.1193350000 2 C2_0 C 0.4992773015 0.7458087498 -0.8077620925 C3 0.4659746000 2 H0_0 H 0.5263013970 0.9615156329 -0.7520872604 H 0.3325750000 0 C0_0 C 0.4979046076 1.2586333699 -0.6407865030 C2 0.5043514000 1 H1_0 H 0.2932066167 0.9380709091 -0.5345870109 H 0.0677642000 0 H2_0 H 0.2941409369 1.3310272195 -0.5744449753 H 0.0677642000 0 H3_0 H 0.3050898235 1.3273988098 -0.5036207678 H 0.0677642000 0 H8_0 H 0.3986921248 1.3900835262 -0.5388662398 H 0.1201610000 0 C3_0 C 0.5487098220 0.6590025728 -0.8592633214 C3 -0.3694294000 2 C7_0 C 0.4598067168 0.6510495211 -0.8198509870 C3 -0.1393062000 2 N2_0 N 0.5360514472 1.3215820102 -0.6431662055 N -0.4826460000 1 N1_0 N 0.5923292190 0.7474512400 -0.8544602653 N 0.6580224000 2 C4_0 C 0.5565601464 0.4859560323 -0.9182981637 C3 -0.0094750000 2 C6_0 C 0.4684176400 0.4825130814 -0.8786028051 C3 -0.1201610000 2 H7_0 H 0.4215722087 0.7121832545 -0.7829426408 H 0.1201610000 0 O0_0 O 0.5878596333 0.9140457276 -0.8035299576 O1 -0.3770620000 2 O1_0 O 0.6340924380 0.6619356376 -0.9010018911 O1 -0.3770620000 2 C5_0 C 0.5170330119 0.3985150907 -0.9283323643 C3 -0.1201610000 2 H4_0 H 0.5945000213 0.4221254963 -0.9558361237 H 0.1201610000 0 H6_0 H 0.4366933786 0.4137980437 -0.8854832037 H 0.1201610000 0 H5_0 H 0.5241168320 0.2622824790 -0.9742129678 H 0.1201610000 0 N2_1 N 0.2841980683 0.6444856848 -0.6552630133 N -0.4826460000 1 C0_1 C 0.2483674106 0.5129382985 -0.6507657136 C2 0.5043514000 1 C9_1 C 0.2048367845 0.3663543079 -0.6458232005 C3 -0.4854364000 2 C8_1 C 0.2029880704 0.2083515801 -0.7005119662 C3 0.4517458000 2 C10_1 C 0.1572459327 0.3781923892 -0.5865404574 C3 -0.1193350000 2 S0_1 S 0.1425514519 0.0926551811 -0.6778865907 S2 -0.0456008000 3 N0_1 N 0.2448029221 0.1573933624 -0.7616723076 N -0.5066723000 2 C11_1 C 0.1197431609 0.2421245477 -0.5954798763 C3 0.0995224000 2 H8_1 H 0.1511547064 0.4891213205 -0.5389659004 H 0.1201610000 0 C2_1 C 0.2519402209 0.0078582486 -0.8206579929 C3 0.4659746000 2 H0_1 H 0.2782872438 0.2404369937 -0.7657464592 H 0.3325750000 0 C1_1 C 0.0657330378 0.2232263813 -0.5450796523 C4 -0.1639421000 3 C3_1 C 0.3011409059 -0.0121358968 -0.8776695234 C3 -0.3694294000 2 C7_1 C 0.2129058457 -0.1327069923 -0.8292782310 C3 -0.1393062000 2 H1_1 H 0.0432285167 0.3626729644 -0.5630212520 H 0.0677642000 0 H2_1 H 0.0595191736 0.3378330541 -0.4971438073 H 0.0677642000 0 H3_1 H 0.0519266655 -0.0417957580 -0.5352452475 H 0.0677642000 0 N1_1 N 0.3442807925 0.1224874385 -0.8765442626 N 0.6580224000 2 C4_1 C 0.3090815199 -0.1612770750 -0.9387710802 C3 -0.0094750000 2 C6_1 C 0.2217058089 -0.2832475271 -0.8896695114 C3 -0.1201610000 2 H7_1 H 0.1747867276 -0.1245525473 -0.7880973426 H 0.1201610000 0 O0_1 O 0.3858593215 0.0966246314 -0.9281179272 O1 -0.3770620000 2 O1_1 O 0.3394488183 0.2679291514 -0.8233815320 O1 -0.3770620000 2 C5_1 C 0.2700061236 -0.2967528505 -0.9451884907 C3 -0.1201610000 2 H4_1 H 0.3468242731 -0.1664420657 -0.9808468131 H 0.1201610000 0 H6_1 H 0.1903725614 -0.3922527386 -0.8933131439 H 0.1201610000 0 H5_1 H 0.2770058854 -0.4128273718 -0.9928564967 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 3.8541145929 _cell_length_b 14.8066983821 _cell_length_c 20.7913810058 _cell_angle_alpha 97.3815241280 _cell_angle_beta 93.4203810384 _cell_angle_gamma 90.7155603418 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2554871593 0.1170853373 0.3247846654 S2 -0.0456008000 3 C8_0 C 0.1059400036 0.2205870452 0.3055519039 C3 0.4517458000 2 C11_0 C 0.1765655165 0.1444899158 0.4061991321 C3 0.0995224000 2 N0_0 N 0.1233487127 0.2505689563 0.2458542101 N -0.5066723000 2 C9_0 C -0.0034852179 0.2739781582 0.3607995748 C3 -0.4854364000 2 C1_0 C 0.2469443294 0.0776193721 0.4529233584 C4 -0.1639421000 3 C10_0 C 0.0413797287 0.2296972698 0.4178148782 C3 -0.1193350000 2 C2_0 C 0.1396526684 0.1988356895 0.1862802477 C3 0.4659746000 2 H0_0 H 0.1714332139 0.3189811150 0.2443659535 H 0.3325750000 0 C0_0 C -0.1526699915 0.3599038836 0.3584118839 C2 0.5043514000 1 H1_0 H 0.1486367553 0.1030554316 0.5002193594 H 0.0677642000 0 H2_0 H 0.5261215964 0.0653040497 0.4599813062 H 0.0677642000 0 H3_0 H 0.1193986909 0.0116816718 0.4350125201 H 0.0677642000 0 H8_0 H -0.0330478537 0.2597021413 0.4653889268 H 0.1201610000 0 C3_0 C 0.2685086524 0.2366312295 0.1322139223 C3 -0.3694294000 2 C7_0 C 0.0286370134 0.1065639202 0.1756218570 C3 -0.1393062000 2 N2_0 N -0.2835962695 0.4304321695 0.3557972817 N -0.4826460000 1 N1_0 N 0.3834278524 0.3299662172 0.1366563393 N 0.6580224000 2 C4_0 C 0.2961894842 0.1821352276 0.0723350818 C3 -0.0094750000 2 C6_0 C 0.0526312184 0.0543825878 0.1159303520 C3 -0.1201610000 2 H7_0 H -0.0875712757 0.0764873884 0.2145612916 H 0.1201610000 0 O0_0 O 0.3275737803 0.3842417493 0.1868502483 O1 -0.3770620000 2 O1_0 O 0.5379129307 0.3553031071 0.0907173448 O1 -0.3770620000 2 C5_0 C 0.1928565010 0.0916338492 0.0640839354 C3 -0.1201610000 2 H4_0 H 0.4014588334 0.2127183668 0.0327276445 H 0.1201610000 0 H6_0 H -0.0454386330 -0.0157291062 0.1094768504 H 0.1201610000 0 H5_0 H 0.2185989117 0.0505602760 0.0174115151 H 0.1201610000 0 N2_1 N 0.6990443687 -0.0688335447 0.3515924419 N -0.4826460000 1 C0_1 C 0.5780221058 -0.1413136323 0.3537458672 C2 0.5043514000 1 C9_1 C 0.4361493843 -0.2287858255 0.3560641686 C3 -0.4854364000 2 C8_1 C 0.3016493762 -0.2855143866 0.3005919126 C3 0.4517458000 2 C10_1 C 0.4206780346 -0.2709245447 0.4138476501 C3 -0.1193350000 2 S0_1 S 0.1632006028 -0.3886445316 0.3214920308 S2 -0.0456008000 3 N0_1 N 0.2964931371 -0.2593783789 0.2396309396 N -0.5066723000 2 C11_1 C 0.2799586413 -0.3572212679 0.4034075616 C3 0.0995224000 2 H8_1 H 0.5147657601 -0.2379159501 0.4615520729 H 0.1201610000 0 C2_1 C 0.1799971655 -0.3025226921 0.1798166626 C3 0.4659746000 2 H0_1 H 0.4060922792 -0.1959777277 0.2358982045 H 0.3325750000 0 C1_1 C 0.2256311882 -0.4211749284 0.4518390179 C4 -0.1639421000 3 C3_1 C 0.2259032531 -0.2595853420 0.1226764726 C3 -0.3694294000 2 C7_1 C 0.0137989542 -0.3892191103 0.1703594157 C3 -0.1393062000 2 H1_1 H 0.3490700316 -0.3928438225 0.4992139556 H 0.0677642000 0 H2_1 H 0.3393927035 -0.4875800758 0.4367342407 H 0.0677642000 0 H3_1 H -0.0516433896 -0.4334348015 0.4576254305 H 0.0677642000 0 N1_1 N 0.4048275864 -0.1736046241 0.1246961411 N 0.6580224000 2 C4_1 C 0.1040866633 -0.3023399766 0.0610307645 C3 -0.0094750000 2 C6_1 C -0.1028684331 -0.4302996761 0.1091421209 C3 -0.1201610000 2 H7_1 H -0.0261301323 -0.4255894687 0.2116052818 H 0.1201610000 0 O0_1 O 0.5175684136 -0.1310917420 0.1789631256 O1 -0.3770620000 2 O1_1 O 0.4504692465 -0.1421837607 0.0728829967 O1 -0.3770620000 2 C5_1 C -0.0607429283 -0.3866790522 0.0538824173 C3 -0.1201610000 2 H4_1 H 0.1445328098 -0.2671684006 0.0192713909 H 0.1201610000 0 H6_1 H -0.2310079441 -0.4971193070 0.1047379695 H 0.1201610000 0 H5_1 H -0.1577478565 -0.4181153914 0.0058480492 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 7.7802495343 _cell_length_b 8.4025756436 _cell_length_c 20.4535548867 _cell_angle_alpha 83.7876665576 _cell_angle_beta 91.4596036677 _cell_angle_gamma 63.3273324625 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6265776472 0.1163032159 0.6948663117 S2 -0.0456008000 3 C8_0 C 0.6856633141 -0.0970347103 0.6763127256 C3 0.4517458000 2 C11_0 C 0.5793396791 0.2098535712 0.6125421069 C3 0.0995224000 2 N0_0 N 0.7278811277 -0.2472932146 0.7203257424 N -0.5066723000 2 C9_0 C 0.6758859611 -0.0951825941 0.6075525867 C3 -0.4854364000 2 C1_0 C 0.5131155701 0.4060966029 0.5940164904 C4 -0.1639421000 3 C10_0 C 0.6128511660 0.0806323544 0.5724034516 C3 -0.1193350000 2 C2_0 C 0.7573056688 -0.2778255574 0.7877715695 C3 0.4659746000 2 H0_0 H 0.7349962912 -0.3592238424 0.7012673243 H 0.3325750000 0 C0_0 C 0.7284049583 -0.2503315081 0.5765100109 C2 0.5043514000 1 H1_0 H 0.6345661606 0.4357267974 0.5837405602 H 0.0677642000 0 H2_0 H 0.4384834476 0.4826490693 0.6334399732 H 0.0677642000 0 H3_0 H 0.4127453776 0.4536218462 0.5494048426 H 0.0677642000 0 H8_0 H 0.5919847855 0.1093647636 0.5188870916 H 0.1201610000 0 C3_0 C 0.7823863980 -0.4450807930 0.8231380582 C3 -0.3694294000 2 C7_0 C 0.7664564881 -0.1507502830 0.8259184905 C3 -0.1393062000 2 N2_0 N 0.7743824500 -0.3774453554 0.5492965767 N -0.4826460000 1 N1_0 N 0.7746326878 -0.5848997835 0.7908962471 N 0.6580224000 2 C4_0 C 0.8162117709 -0.4790450905 0.8922884144 C3 -0.0094750000 2 C6_0 C 0.7968007534 -0.1860493038 0.8940124558 C3 -0.1201610000 2 H7_0 H 0.7553928320 -0.0241132447 0.8019061793 H 0.1201610000 0 O0_0 O 0.7472394546 -0.5627776050 0.7283705612 O1 -0.3770620000 2 O1_0 O 0.7933393518 -0.7256159548 0.8244285807 O1 -0.3770620000 2 C5_0 C 0.8220352734 -0.3506462754 0.9277812994 C3 -0.1201610000 2 H4_0 H 0.8412281273 -0.6105591427 0.9161654326 H 0.1201610000 0 H6_0 H 0.8048366884 -0.0860243565 0.9219946728 H 0.1201610000 0 H5_0 H 0.8484373783 -0.3760628353 0.9812622457 H 0.1201610000 0 N1_1 N 0.1581445770 0.2980993189 0.7114907306 N 0.6580224000 2 O0_1 O 0.1859203112 0.2755157987 0.7739782691 O1 -0.3770620000 2 O1_1 O 0.1387153344 0.4388523574 0.6780319123 O1 -0.3770620000 2 C3_1 C 0.1506520519 0.1578586909 0.6791796602 C3 -0.3694294000 2 C2_1 C 0.1751501417 -0.0092196181 0.7146575436 C3 0.4659746000 2 C4_1 C 0.1176355520 0.1919408003 0.6100777020 C3 -0.0094750000 2 N0_1 N 0.2046531522 -0.0398720389 0.7821622181 N -0.5066723000 2 C7_1 C 0.1653744115 -0.1359502856 0.6764912094 C3 -0.1393062000 2 C5_1 C 0.1101460537 0.0640065261 0.5746302350 C3 -0.1201610000 2 H4_1 H 0.0967414204 0.3214744314 0.5854828728 H 0.1201610000 0 C8_1 C 0.2444663977 -0.1892510366 0.8264224094 C3 0.4517458000 2 H0_1 H 0.1976288547 0.0720419757 0.8011537671 H 0.3325750000 0 C6_1 C 0.1346587875 -0.1003103858 0.6083445301 C3 -0.1201610000 2 H7_1 H 0.1762378819 -0.2625888746 0.7004189825 H 0.1201610000 0 H5_1 H 0.0843475185 0.0921331681 0.5211337571 H 0.1201610000 0 S0_1 S 0.3061394479 -0.4032664174 0.8079436000 S2 -0.0456008000 3 C9_1 C 0.2486610586 -0.1897341414 0.8951083957 C3 -0.4854364000 2 H6_1 H 0.1278453305 -0.2026251700 0.5813036596 H 0.1201610000 0 C11_1 C 0.3458245238 -0.4951745275 0.8904720126 C3 0.0995224000 2 C0_1 C 0.1934877595 -0.0344318804 0.9262172155 C2 0.5043514000 1 C10_1 C 0.3080761722 -0.3648389120 0.9304113862 C3 -0.1193350000 2 C1_1 C 0.4095263971 -0.6910071085 0.9087791988 C4 -0.1639421000 3 N2_1 N 0.1450763811 0.0933271066 0.9531236969 N -0.4826460000 1 H8_1 H 0.3201740833 -0.3909636219 0.9840051675 H 0.1201610000 0 H1_1 H 0.2911774175 -0.7258634584 0.9007286221 H 0.0677642000 0 H2_1 H 0.5275905257 -0.7715298417 0.8799667201 H 0.0677642000 0 H3_1 H 0.4605978270 -0.7304481578 0.9612838857 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_341 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.1727072095 _cell_length_b 14.9082514277 _cell_length_c 7.6272937082 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.0015767698 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1227261598 -0.2136867613 0.6441717602 S2 -0.0456008000 3 C8_0 C 0.1355840855 -0.3275082025 0.6616829861 C3 0.4517458000 2 C11_0 C 0.0539240620 -0.2287657446 0.5453536384 C3 0.0995224000 2 N0_0 N 0.1852174839 -0.3672519191 0.7317044352 N -0.5066723000 2 C9_0 C 0.0865056697 -0.3752903013 0.5950543638 C3 -0.4854364000 2 C1_0 C 0.0196509752 -0.1483873893 0.4881439225 C4 -0.1639421000 3 C10_0 C 0.0407270966 -0.3180189119 0.5285478522 C3 -0.1193350000 2 C2_0 C 0.2413321392 -0.3331652149 0.7750700848 C3 0.4659746000 2 H0_0 H 0.1815272441 -0.4353383295 0.7573744813 H 0.3325750000 0 C0_0 C 0.0839400179 -0.4698275071 0.5924781989 C2 0.5043514000 1 H1_0 H -0.0037713354 -0.1097085725 0.6008019497 H 0.0677642000 0 H2_0 H -0.0172417756 -0.1695367785 0.4079377682 H 0.0677642000 0 H3_0 H 0.0522686811 -0.1026338199 0.4082205879 H 0.0677642000 0 H8_0 H 0.0001680421 -0.3443055837 0.4695800728 H 0.1201610000 0 C3_0 C 0.2846212994 -0.3891567012 0.8564327433 C3 -0.3694294000 2 C7_0 C 0.2601085071 -0.2429446719 0.7440004855 C3 -0.1393062000 2 N2_0 N 0.0823762424 -0.5483672061 0.5913838830 N -0.4826460000 1 N1_0 N 0.2725425037 -0.4818581907 0.8940759538 N 0.6580224000 2 C4_0 C 0.3416286945 -0.3543012194 0.9057136167 C3 -0.0094750000 2 C6_0 C 0.3162339351 -0.2101192797 0.7940832332 C3 -0.1201610000 2 H7_0 H 0.2307418930 -0.1973989713 0.6774127410 H 0.1201610000 0 O0_0 O 0.2230581484 -0.5181380762 0.8472872313 O1 -0.3770620000 2 O1_0 O 0.3106566648 -0.5259300880 0.9726335893 O1 -0.3770620000 2 C5_0 C 0.3574340606 -0.2654140277 0.8765268914 C3 -0.1201610000 2 H4_0 H 0.3717769326 -0.3999144634 0.9695085067 H 0.1201610000 0 H6_0 H 0.3286121516 -0.1401753819 0.7682869184 H 0.1201610000 0 H5_0 H 0.4006672960 -0.2370417764 0.9173067593 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_342 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.7723357276 _cell_length_b 3.8798997272 _cell_length_c 15.1634870201 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.3211557264 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0442964220 0.5591509064 0.9116791583 S2 -0.0456008000 3 C8_0 C 0.0490503369 0.4394086520 1.0185892058 C3 0.4517458000 2 C11_0 C 0.0238663817 0.4227391420 0.9208578732 C3 0.0995224000 2 N0_0 N 0.0637761981 0.4825294622 1.0625453397 N -0.5066723000 2 C9_0 C 0.0351713383 0.2913862118 1.0591583439 C3 -0.4854364000 2 C1_0 C 0.0121106247 0.4567221329 0.8452899214 C4 -0.1639421000 3 C10_0 C 0.0210000778 0.2869199456 1.0026090007 C3 -0.1193350000 2 C2_0 C 0.0785511783 0.6250421125 1.0378111718 C3 0.4659746000 2 H0_0 H 0.0640746009 0.4075001947 1.1282743775 H 0.3325750000 0 C0_0 C 0.0356568440 0.1587508024 1.1454977140 C2 0.5043514000 1 H1_0 H 0.0001062209 0.3448325767 0.8631751950 H 0.0677642000 0 H2_0 H 0.0168575568 0.3229054608 0.7868225639 H 0.0677642000 0 H3_0 H 0.0101424845 0.7272234722 0.8265937811 H 0.0677642000 0 H8_0 H 0.0090673353 0.1854975855 1.0228117688 H 0.1201610000 0 C3_0 C 0.0916338451 0.6637075373 1.1014743117 C3 -0.3694294000 2 C7_0 C 0.0818341881 0.7399867544 0.9512230307 C3 -0.1393062000 2 N2_0 N 0.0364173907 0.0447024835 1.2169805958 N -0.4826460000 1 N1_0 N 0.0902474935 0.5481352950 1.1910626452 N 0.6580224000 2 C4_0 C 0.1067968211 0.8143580123 1.0777485332 C3 -0.0094750000 2 C6_0 C 0.0968594137 0.8877029085 0.9293469486 C3 -0.1201610000 2 H7_0 H 0.0726472166 0.7077186935 0.8991768012 H 0.1201610000 0 O0_0 O 0.0772181497 0.3933872165 1.2154672005 O1 -0.3770620000 2 O1_0 O 0.1019995058 0.5985106365 1.2431718141 O1 -0.3770620000 2 C5_0 C 0.1094942284 0.9267647266 0.9926506259 C3 -0.1201610000 2 H4_0 H 0.1162712289 0.8381433511 1.1286383651 H 0.1201610000 0 H6_0 H 0.0987652485 0.9726941630 0.8617142439 H 0.1201610000 0 H5_0 H 0.1212914234 1.0428408616 0.9749580615 H 0.1201610000 0 H2_1 H 0.1248231461 0.8145302504 0.7785539378 H 0.0677642000 0 C1_1 C 0.1366481583 0.9332341836 0.7975542304 C4 -0.1639421000 3 C11_1 C 0.1486119222 0.8983914661 0.7236795196 C3 0.0995224000 2 H1_1 H 0.1414062993 0.8054428846 0.8571875833 H 0.0677642000 0 H3_1 H 0.1343783320 1.2047731948 0.8140297873 H 0.0677642000 0 S0_1 S 0.1690128758 1.0332798321 0.7361034164 S2 -0.0456008000 3 C10_1 C 0.1459904586 0.7654263931 0.6412015794 C3 -0.1193350000 2 C8_1 C 0.1741149335 0.9172184865 0.6296816519 C3 0.4517458000 2 C9_1 C 0.1603074551 0.7741850698 0.5864678921 C3 -0.4854364000 2 H8_1 H 0.1342156168 0.6573527975 0.6197057706 H 0.1201610000 0 N0_1 N 0.1892384139 0.9465287827 0.5898396909 N -0.5066723000 2 C0_1 C 0.1609333333 0.6487576605 0.4994848712 C2 0.5043514000 1 C2_1 C 0.2041919164 1.0679302029 0.6195934118 C3 0.4659746000 2 H0_1 H 0.1902383599 0.8462355611 0.5265986070 H 0.3325750000 0 N2_1 N 0.1616815440 0.5431559058 0.4271993388 N -0.4826460000 1 C3_1 C 0.2186445278 1.0342139448 0.5655922201 C3 -0.3694294000 2 C7_1 C 0.2063949674 1.2268578633 0.7026923075 C3 -0.1393062000 2 N1_1 N 0.2183251729 0.8719596791 0.4804601965 N 0.6580224000 2 C4_1 C 0.2341281512 1.1517085473 0.5955467138 C3 -0.0094750000 2 C6_1 C 0.2217458943 1.3450593183 0.7304300025 C3 -0.1201610000 2 H7_1 H 0.1959305304 1.2610271706 0.7466289136 H 0.1201610000 0 O0_1 O 0.2314613925 0.8433677662 0.4383377847 O1 -0.3770620000 2 O1_1 O 0.2047437094 0.7576704260 0.4498440471 O1 -0.3770620000 2 C5_1 C 0.2357567611 1.3084622400 0.6768572793 C3 -0.1201610000 2 H4_1 H 0.2448020054 1.1110504981 0.5536072922 H 0.1201610000 0 H6_1 H 0.2227939812 1.4630653183 0.7953997958 H 0.1201610000 0 H5_1 H 0.2478096200 1.4025568704 0.6983869977 H 0.1201610000 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 19.9359925089 _cell_length_b 3.8830366625 _cell_length_c 30.8869028178 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.5746109075 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8135549856 0.7599382394 0.5703500707 S2 -0.0456008000 3 C8_0 C -0.7925920836 0.8331681169 0.5190982519 C3 0.4517458000 2 C11_0 C -0.8944991683 0.9359172857 0.5547519993 C3 0.0995224000 2 N0_0 N -0.7337214385 0.7248684387 0.5059269835 N -0.5066723000 2 C9_0 C -0.8471578194 0.9915135902 0.4911132730 C3 -0.4854364000 2 C1_0 C -0.9417799998 0.9675980826 0.5867613112 C4 -0.1639421000 3 C10_0 C -0.9045319070 1.0471130875 0.5120358480 C3 -0.1193350000 2 C2_0 C -0.6719240508 0.6346751143 0.5311425938 C3 0.4659746000 2 H0_0 H -0.7354644280 0.6796356266 0.4727749930 H 0.3325750000 0 C0_0 C -0.8461568261 1.0952079370 0.4475298519 C2 0.5043514000 1 H1_0 H -0.9573415929 0.7151166776 0.5975457032 H 0.0677642000 0 H2_0 H -0.9877679189 1.1078344020 0.5712594237 H 0.0677642000 0 H3_0 H -0.9175000003 1.1085185951 0.6163632492 H 0.0677642000 0 H8_0 H -0.9506309122 1.1781923856 0.4959478755 H 0.1201610000 0 C3_0 C -0.6211226367 0.4595431893 0.5120611791 C3 -0.3694294000 2 C7_0 C -0.6549142574 0.7117307870 0.5764889321 C3 -0.1393062000 2 N2_0 N -0.8475282628 1.1907568608 0.4114054961 N -0.4826460000 1 N1_0 N -0.6327080918 0.3546871836 0.4667100299 N 0.6580224000 2 C4_0 C -0.5573527246 0.3761216702 0.5375536868 C3 -0.0094750000 2 C6_0 C -0.5916814097 0.6286421902 0.6010076277 C3 -0.1201610000 2 H7_0 H -0.6906715089 0.8523236604 0.5925972457 H 0.1201610000 0 O0_0 O -0.6847473712 0.4640871212 0.4406919149 O1 -0.3770620000 2 O1_0 O -0.5910719566 0.1550286240 0.4540950912 O1 -0.3770620000 2 C5_0 C -0.5422041028 0.4617703829 0.5816305910 C3 -0.1201610000 2 H4_0 H -0.5205689035 0.2420310921 0.5216842562 H 0.1201610000 0 H6_0 H -0.5810042759 0.7004293239 0.6356617835 H 0.1201610000 0 H5_0 H -0.4920575566 0.4024274919 0.6007177868 H 0.1201610000 0 N2_1 N -0.8487029749 0.4849151734 0.6655792628 N -0.4826460000 1 C0_1 C -0.8544959232 0.5898498380 0.7002769921 C2 0.5043514000 1 C9_1 C -0.8593716594 0.7104949290 0.7425503091 C3 -0.4854364000 2 C8_1 C -0.8047854587 0.8727067043 0.7702722848 C3 0.4517458000 2 C10_1 C -0.9178345434 0.6747160364 0.7628215591 C3 -0.1193350000 2 S0_1 S -0.8265583734 0.9679728190 0.8204897674 S2 -0.0456008000 3 N0_1 N -0.7446663481 0.9490190847 0.7568547432 N -0.5066723000 2 C11_1 C -0.9083210109 0.8015847056 0.8048501686 C3 0.0995224000 2 H8_1 H -0.9649491922 0.5526242787 0.7467512347 H 0.1201610000 0 C2_1 C -0.6864223942 1.1069457324 0.7781153583 C3 0.4659746000 2 H0_1 H -0.7419184869 0.8946018133 0.7243281623 H 0.3325750000 0 C1_1 C -0.9571641387 0.8025546335 0.8360692286 C4 -0.1639421000 3 C3_1 C -0.6326569919 1.1862497925 0.7545817906 C3 -0.3694294000 2 C7_1 C -0.6755143993 1.1986078919 0.8231600836 C3 -0.1393062000 2 H1_1 H -0.9696142707 1.0650707984 0.8452430987 H 0.0677642000 0 H2_1 H -0.9356278841 0.6665109867 0.8666508823 H 0.0677642000 0 H3_1 H -1.0047335134 0.6742952720 0.8208242724 H 0.0677642000 0 N1_1 N -0.6357043560 1.0967938071 0.7091444677 N 0.6580224000 2 C4_1 C -0.5729540905 1.3522658772 0.7757839227 C3 -0.0094750000 2 C6_1 C -0.6161881177 1.3609891343 0.8434022221 C3 -0.1201610000 2 H7_1 H -0.7132328581 1.1358341855 0.8432666625 H 0.1201610000 0 O0_1 O -0.6865036469 0.9303915639 0.6888345952 O1 -0.3770620000 2 O1_1 O -0.5875889775 1.1815383677 0.6906533618 O1 -0.3770620000 2 C5_1 C -0.5643778016 1.4401107598 0.8197442783 C3 -0.1201610000 2 H4_1 H -0.5337999028 1.4083371448 0.7565129654 H 0.1201610000 0 H6_1 H -0.6102436216 1.4215007470 0.8783906250 H 0.1201610000 0 H5_1 H -0.5176932146 1.5680059209 0.8354131702 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_344 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.2434785767 _cell_length_b 8.5047330260 _cell_length_c 24.3970571847 _cell_angle_alpha 90.0000000000 _cell_angle_beta 67.7318750968 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7530229853 0.0597027468 0.5494462145 S2 -0.0456008000 3 C8_0 C -0.7316159747 -0.1293866102 0.5214380604 C3 0.4517458000 2 C11_0 C -0.8369177259 0.1132263022 0.5088937786 C3 0.0995224000 2 N0_0 N -0.6768299636 -0.2498282345 0.5386418100 N -0.5066723000 2 C9_0 C -0.7876813865 -0.1487821936 0.4812693440 C3 -0.4854364000 2 C1_0 C -0.8841806009 0.2760305767 0.5127912655 C4 -0.1639421000 3 C10_0 C -0.8474198464 -0.0097409300 0.4750332237 C3 -0.1193350000 2 C2_0 C -0.5952050109 -0.2481782021 0.5645765983 C3 0.4659746000 2 H0_0 H -0.6975623429 -0.3635513020 0.5309669696 H 0.3325750000 0 C0_0 C -0.7836659192 -0.2887160059 0.4496181660 C2 0.5043514000 1 H1_0 H -0.9253622980 0.3154528338 0.5589431891 H 0.0677642000 0 H2_0 H -0.9506725107 0.2802382946 0.4927981020 H 0.0677642000 0 H3_0 H -0.8144349519 0.3605891324 0.4890416812 H 0.0677642000 0 H8_0 H -0.8957138393 -0.0025363076 0.4458278802 H 0.1201610000 0 C3_0 C -0.5545664765 -0.3929050917 0.5805893280 C3 -0.3694294000 2 C7_0 C -0.5458540321 -0.1078071286 0.5761552169 C3 -0.1393062000 2 N2_0 N -0.7807480833 -0.4038667289 0.4227074919 N -0.4826460000 1 N1_0 N -0.5947316315 -0.5439218844 0.5699277870 N 0.6580224000 2 C4_0 C -0.4697976807 -0.3921674939 0.6066083351 C3 -0.0094750000 2 C6_0 C -0.4641661230 -0.1099244724 0.6027729388 C3 -0.1201610000 2 H7_0 H -0.5711036937 0.0048818363 0.5633789188 H 0.1201610000 0 O0_0 O -0.6740952136 -0.5513192343 0.5482810824 O1 -0.3770620000 2 O1_0 O -0.5512162059 -0.6656127866 0.5818285284 O1 -0.3770620000 2 C5_0 C -0.4256228242 -0.2524704439 0.6183437936 C3 -0.1201610000 2 H4_0 H -0.4387556052 -0.5047870598 0.6160277500 H 0.1201610000 0 H6_0 H -0.4283566253 0.0005573010 0.6112988218 H 0.1201610000 0 H5_0 H -0.3603304444 -0.2522182309 0.6386284119 H 0.1201610000 0 H7_1 H -0.9417992047 -0.0281117222 0.6905694508 H 0.1201610000 0 C7_1 C -0.9650811635 -0.1409934802 0.6770218069 C3 -0.1393062000 2 C2_1 C -0.9097872042 -0.2798618759 0.6852596344 C3 0.4659746000 2 C6_1 C -1.0510377218 -0.1446169257 0.6531223940 C3 -0.1201610000 2 N0_1 N -0.8254798919 -0.2794260550 0.7095309052 N -0.5066723000 2 C3_1 C -0.9477353571 -0.4247047538 0.6677956578 C3 -0.3694294000 2 C5_1 C -1.0869150669 -0.2870760198 0.6361311401 C3 -0.1201610000 2 H6_1 H -1.0929159904 -0.0347977477 0.6487860724 H 0.1201610000 0 C8_1 C -0.7708491081 -0.1570350068 0.7258736644 C3 0.4517458000 2 H0_1 H -0.7981969912 -0.3921285253 0.7138900985 H 0.3325750000 0 N1_1 N -0.9004735220 -0.5745631740 0.6744479616 N 0.6580224000 2 C4_1 C -1.0357161637 -0.4255277770 0.6438612733 C3 -0.0094750000 2 H5_1 H -1.1553228280 -0.2905786761 0.6178772088 H 0.1201610000 0 S0_1 S -0.7617210679 0.0352507052 0.7014040263 S2 -0.0456008000 3 C9_1 C -0.7041632197 -0.1757477120 0.7611910409 C3 -0.4854364000 2 O0_1 O -0.9423966060 -0.6969534253 0.6620910103 O1 -0.3770620000 2 O1_1 O -0.8167071348 -0.5798261823 0.6929926824 O1 -0.3770620000 2 H4_1 H -1.0637015695 -0.5376122162 0.6321705351 H 0.1201610000 0 C11_1 C -0.6657601625 0.0890527325 0.7352544792 C3 0.0995224000 2 C0_1 C -0.6994898497 -0.3161809133 0.7908391100 C2 0.5043514000 1 C10_1 C -0.6441676526 -0.0349594671 0.7653437961 C3 -0.1193350000 2 C1_1 C -0.6192993940 0.2522799383 0.7300687468 C4 -0.1639421000 3 N2_1 N -0.6962602411 -0.4311815164 0.8166649921 N -0.4826460000 1 H8_1 H -0.5876727861 -0.0268507596 0.7904617641 H 0.1201610000 0 H1_1 H -0.6892505665 0.3374534811 0.7525371145 H 0.0677642000 0 H2_1 H -0.5543180237 0.2584635105 0.7509093881 H 0.0677642000 0 H3_1 H -0.5769713560 0.2888041406 0.6835268792 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_345 _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 15.5083723938 _cell_length_b 3.8711088142 _cell_length_c 39.8260529408 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.9150935266 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8037812262 0.1038919264 0.8409768235 S2 -0.0456008000 3 C8_0 C -0.6939058715 0.1976611278 0.8518417601 C3 0.4517458000 2 C11_0 C -0.8070053357 0.2507267007 0.7995212528 C3 0.0995224000 2 N0_0 N -0.6417202626 0.1289625237 0.8821868231 N -0.5066723000 2 C9_0 C -0.6615500654 0.3429609804 0.8239835396 C3 -0.4854364000 2 C1_0 C -0.8900599147 0.2470550759 0.7749818874 C4 -0.1639421000 3 C10_0 C -0.7267625309 0.3678694100 0.7945474979 C3 -0.1193350000 2 C2_0 C -0.6608883360 -0.0018950537 0.9122159679 C3 0.4659746000 2 H0_0 H -0.5750387321 0.1599405019 0.8829847086 H 0.3325750000 0 C0_0 C -0.5748971042 0.4567231400 0.8251842937 C2 0.5043514000 1 H1_0 H -0.9412601441 0.3934728535 0.7849553190 H 0.0677642000 0 H2_0 H -0.9150498539 -0.0161406050 0.7698151763 H 0.0677642000 0 H3_0 H -0.8791292921 0.3628997668 0.7508392115 H 0.0677642000 0 H8_0 H -0.7135331753 0.4714364611 0.7704997473 H 0.1201610000 0 C3_0 C -0.5919394551 -0.1014164159 0.9387889702 C3 -0.3694294000 2 C7_0 C -0.7471029262 -0.0460397981 0.9187709068 C3 -0.1393062000 2 N2_0 N -0.5033579914 0.5578895328 0.8260168507 N -0.4826460000 1 N1_0 N -0.5012377225 -0.0652100340 0.9358448431 N 0.6580224000 2 C4_0 C -0.6106955615 -0.2406348649 0.9694308548 C3 -0.0094750000 2 C6_0 C -0.7640238638 -0.1835422547 0.9491817044 C3 -0.1201610000 2 H7_0 H -0.8022583461 0.0382861126 0.9003302543 H 0.1201610000 0 O0_0 O -0.4450516780 -0.1841042930 0.9587558327 O1 -0.3770620000 2 O1_0 O -0.4799953884 0.0879274895 0.9102394707 O1 -0.3770620000 2 C5_0 C -0.6958749008 -0.2832328739 0.9747425083 C3 -0.1201610000 2 H4_0 H -0.5565027623 -0.3104884385 0.9889062876 H 0.1201610000 0 H6_0 H -0.8317042819 -0.2108624961 0.9530126242 H 0.1201610000 0 H5_0 H -0.7092451535 -0.3907453254 0.9986450304 H 0.1201610000 0 N2_1 N -1.0070770986 -0.2256538043 0.8210180156 N -0.4826460000 1 C0_1 C -1.0785771215 -0.1212196580 0.8191864182 C2 0.5043514000 1 C9_1 C -1.1648777940 -0.0036077762 0.8180129757 C3 -0.4854364000 2 C8_1 C -1.1941529849 0.1585663328 0.8457148982 C3 0.4517458000 2 C10_1 C -1.2329530195 -0.0465505762 0.7898187066 C3 -0.1193350000 2 S0_1 S -1.3046876998 0.2413624789 0.8365237258 S2 -0.0456008000 3 N0_1 N -1.1390606405 0.2370507763 0.8750313825 N -0.5066723000 2 C11_1 C -1.3122470845 0.0726838107 0.7957426234 C3 0.0995224000 2 H8_1 H -1.2225246360 -0.1632643788 0.7659634251 H 0.1201610000 0 C2_1 C -1.1528114986 0.3996829029 0.9042615912 C3 0.4659746000 2 H0_1 H -1.0739255556 0.1692900671 0.8760284666 H 0.3325750000 0 C1_1 C -1.3976075376 0.0658511476 0.7726912129 C4 -0.1639421000 3 C3_1 C -1.0814155276 0.4490009346 0.9313833350 C3 -0.3694294000 2 C7_1 C -1.2352348176 0.5237821779 0.9097163484 C3 -0.1393062000 2 H1_1 H -1.4241033026 0.3266850664 0.7673698726 H 0.0677642000 0 H2_1 H -1.3894398360 -0.0545023957 0.7484258742 H 0.0677642000 0 H3_1 H -1.4463510666 -0.0806535277 0.7841490961 H 0.0677642000 0 N1_1 N -0.9956264337 0.3152698977 0.9303064707 N 0.6580224000 2 C4_1 C -1.0939487156 0.6204355522 0.9613488347 C3 -0.0094750000 2 C6_1 C -1.2462774563 0.6899459129 0.9395403986 C3 -0.1201610000 2 H7_1 H -1.2922219203 0.4888255666 0.8903862531 H 0.1201610000 0 O0_1 O -0.9793515550 0.1658802021 0.9036604410 O1 -0.3770620000 2 O1_1 O -0.9386596805 0.3428019073 0.9559766513 O1 -0.3770620000 2 C5_1 C -1.1753101015 0.7405587174 0.9656173848 C3 -0.1201610000 2 H4_1 H -1.0379708439 0.6554842761 0.9810971337 H 0.1201610000 0 H6_1 H -1.3112821028 0.7801403673 0.9425564400 H 0.1201610000 0 H5_1 H -1.1837040796 0.8724417520 0.9890202399 H 0.1201610000 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 3.8837038851 _cell_length_b 30.3979259595 _cell_length_c 20.2347263856 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.7648671653 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3259449015 0.9174804234 0.8512609279 S2 -0.0456008000 3 C8_0 C 0.4422739787 0.9701369549 0.8305735211 C3 0.4517458000 2 C11_0 C 0.5050740811 0.9231256555 0.9330161871 C3 0.0995224000 2 N0_0 N 0.3720729816 0.9909561689 0.7705216820 N -0.5066723000 2 C9_0 C 0.6219666360 0.9910343532 0.8856172739 C3 -0.4854364000 2 C1_0 C 0.4868247039 0.8867119518 0.9817436214 C4 -0.1639421000 3 C10_0 C 0.6533260015 0.9637093623 0.9432676719 C3 -0.1193350000 2 C2_0 C 0.2052975952 0.9775028231 0.7112571535 C3 0.4659746000 2 H0_0 H 0.4530141986 1.0234033070 0.7680533489 H 0.3325750000 0 C0_0 C 0.7613762174 1.0336916892 0.8823245326 C2 0.5043514000 1 H1_0 H 0.2192092391 0.8799878178 0.9917437283 H 0.0677642000 0 H2_0 H 0.6343356566 0.8960270610 1.0287446534 H 0.0677642000 0 H3_0 H 0.5932241215 0.8562228181 0.9629500598 H 0.0677642000 0 H8_0 H 0.7823990406 0.9738420123 0.9909681968 H 0.1201610000 0 C3_0 C 0.1699011288 1.0071253531 0.6556759326 C3 -0.3694294000 2 C7_0 C 0.0638675034 0.9348961056 0.7004323099 C3 -0.1393062000 2 N2_0 N 0.8819120279 1.0688431381 0.8784935751 N -0.4826460000 1 N1_0 N 0.3253480176 1.0498138168 0.6576699762 N 0.6580224000 2 C4_0 C -0.0106606050 0.9944135396 0.5949488377 C3 -0.0094750000 2 C6_0 C -0.1110020852 0.9230154578 0.6401570288 C3 -0.1201610000 2 H7_0 H 0.0931776046 0.9103411767 0.7396590046 H 0.1201610000 0 O0_0 O 0.4710924697 1.0645313709 0.7120822869 O1 -0.3770620000 2 O1_0 O 0.3207955637 1.0716091828 0.6051648179 O1 -0.3770620000 2 C5_0 C -0.1536791487 0.9529914595 0.5869720786 C3 -0.1201610000 2 H4_0 H -0.0344893977 1.0184997496 0.5550377631 H 0.1201610000 0 H6_0 H -0.2182915255 0.8899164244 0.6348497580 H 0.1201610000 0 H5_0 H -0.2969814671 0.9437984847 0.5399754935 H 0.1201610000 0 N2_1 N -0.0654753839 0.8216121728 0.8834094745 N -0.4826460000 1 C0_1 C 0.0320536812 0.7851997379 0.8891501806 C2 0.5043514000 1 C9_1 C 0.1437905369 0.7411439977 0.8935794288 C3 -0.4854364000 2 C8_1 C 0.2730748974 0.7191987971 0.8402051539 C3 0.4517458000 2 C10_1 C 0.1301668302 0.7133714312 0.9501812839 C3 -0.1193350000 2 S0_1 S 0.3654803064 0.6651313207 0.8608550363 S2 -0.0456008000 3 N0_1 N 0.3201260101 0.7398144584 0.7815339316 N -0.5066723000 2 C11_1 C 0.2411712325 0.6713608710 0.9404352851 C3 0.0995224000 2 H8_1 H 0.0369676753 0.7243863624 0.9963193661 H 0.1201610000 0 C2_1 C 0.4488262435 0.7252296751 0.7248966564 C3 0.4659746000 2 H0_1 H 0.2612041030 0.7731251016 0.7784530160 H 0.3325750000 0 C1_1 C 0.2609172773 0.6335146891 0.9873909313 C4 -0.1639421000 3 C3_1 C 0.4934894096 0.7556147970 0.6721620817 C3 -0.3694294000 2 C7_1 C 0.5441680923 0.6810057449 0.7146398988 C3 -0.1393062000 2 H1_1 H 0.1444320138 0.6426935037 1.0325460466 H 0.0677642000 0 H2_1 H 0.5305817722 0.6241184565 1.0022338630 H 0.0677642000 0 H3_1 H 0.1275748244 0.6045130592 0.9648988929 H 0.0677642000 0 N1_1 N 0.4042134393 0.8012951040 0.6753494500 N 0.6580224000 2 C4_1 C 0.6262532126 0.7414085116 0.6136157791 C3 -0.0094750000 2 C6_1 C 0.6760670307 0.6677696244 0.6567565061 C3 -0.1201610000 2 H7_1 H 0.5109415343 0.6561903219 0.7521882595 H 0.1201610000 0 O0_1 O 0.2622738436 0.8156686136 0.7247619421 O1 -0.3770620000 2 O1_1 O 0.4657240077 0.8260649136 0.6287513948 O1 -0.3770620000 2 C5_1 C 0.7176345645 0.6980167766 0.6055669536 C3 -0.1201610000 2 H4_1 H 0.6512736574 0.7659223169 0.5752294196 H 0.1201610000 0 H6_1 H 0.7482888815 0.6334006101 0.6511571979 H 0.1201610000 0 H5_1 H 0.8221395851 0.6874007881 0.5602293583 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_347 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9595245276 _cell_length_b 15.6528930237 _cell_length_c 19.4120313356 _cell_angle_alpha 97.8989008836 _cell_angle_beta 83.4946454709 _cell_angle_gamma 90.1698795919 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9999826102 0.6566454269 0.3502060507 S2 -0.0456008000 3 C8_0 C 1.1491174889 0.5539698889 0.3164358952 C3 0.4517458000 2 C11_0 C 0.8016813177 0.6234432886 0.4263960009 C3 0.0995224000 2 N0_0 N 1.3463810566 0.5299947952 0.2541559235 N -0.5066723000 2 C9_0 C 1.0404272569 0.4955495428 0.3629764903 C3 -0.4854364000 2 C1_0 C 0.6238536859 0.6881513015 0.4821948068 C4 -0.1639421000 3 C10_0 C 0.8448846879 0.5365578714 0.4250655450 C3 -0.1193350000 2 C2_0 C 1.4956775680 0.5776255997 0.2047327337 C3 0.4659746000 2 H0_0 H 1.4148904856 0.4652761265 0.2417766446 H 0.3325750000 0 C0_0 C 1.1286507311 0.4071615050 0.3505471784 C2 0.5043514000 1 H1_0 H 0.4470846082 0.7287602478 0.4608771587 H 0.0677642000 0 H2_0 H 0.8040945222 0.7315732827 0.5081621150 H 0.0677642000 0 H3_0 H 0.4820937251 0.6555375434 0.5227052724 H 0.0677642000 0 H8_0 H 0.7441350593 0.5015514707 0.4673743665 H 0.1201610000 0 C3_0 C 1.7084648360 0.5358978776 0.1449078168 C3 -0.3694294000 2 C7_0 C 1.4536748017 0.6677912515 0.2093964413 C3 -0.1393062000 2 N2_0 N 1.2061111133 0.3339111675 0.3406921445 N -0.4826460000 1 N1_0 N 1.7933600328 0.4456646430 0.1358248728 N 0.6580224000 2 C4_0 C 1.8577053097 0.5832437239 0.0931156359 C3 -0.0094750000 2 C6_0 C 1.6059035498 0.7132570550 0.1581448192 C3 -0.1201610000 2 H7_0 H 1.3000752743 0.7040679694 0.2536587297 H 0.1201610000 0 O0_0 O 1.6656409005 0.3990059399 0.1802726813 O1 -0.3770620000 2 O1_0 O 1.9962815614 0.4150946962 0.0845333092 O1 -0.3770620000 2 C5_0 C 1.8074027218 0.6712136349 0.0992890206 C3 -0.1201610000 2 H4_0 H 2.0185215213 0.5489694023 0.0489629560 H 0.1201610000 0 H6_0 H 1.5690040687 0.7828426100 0.1640615150 H 0.1201610000 0 H5_0 H 1.9291477327 0.7079994056 0.0600279747 H 0.1201610000 0 O1_1 O 1.4579607658 0.8494558918 0.3789871708 O1 -0.3770620000 2 N1_1 N 1.4392776523 0.8999653397 0.3350845159 N 0.6580224000 2 O0_1 O 1.3069175062 0.8772255669 0.2789450553 O1 -0.3770620000 2 C3_1 C 1.5643410309 0.9859668306 0.3487157840 C3 -0.3694294000 2 C2_1 C 1.5543021602 1.0478361294 0.3007201320 C3 0.4659746000 2 C4_1 C 1.6920366803 1.0083935571 0.4134060560 C3 -0.0094750000 2 N0_1 N 1.4325785742 1.0253648696 0.2375947081 N -0.5066723000 2 C7_1 C 1.6756614583 1.1311414010 0.3224412520 C3 -0.1393062000 2 C5_1 C 1.8085098289 1.0904268832 0.4327188346 C3 -0.1201610000 2 H4_1 H 1.6927878115 0.9587459808 0.4474472745 H 0.1201610000 0 C8_1 C 1.4176352804 1.0692526086 0.1813671229 C3 0.4517458000 2 H0_1 H 1.3496548026 0.9621876159 0.2321320013 H 0.3325750000 0 C6_1 C 1.8001247333 1.1516347694 0.3862761503 C3 -0.1201610000 2 H7_1 H 1.6675715237 1.1818177150 0.2896031279 H 0.1201610000 0 H5_1 H 1.9033267080 1.1073202179 0.4833121791 H 0.1201610000 0 S0_1 S 1.5505847705 1.1729892322 0.1734044924 S2 -0.0456008000 3 C9_1 C 1.2933473187 1.0317434404 0.1193618686 C3 -0.4854364000 2 H6_1 H 1.8940962010 1.2167004030 0.3991073172 H 0.1201610000 0 C11_1 C 1.4548702850 1.1659438675 0.0876673447 C3 0.0995224000 2 C0_1 C 1.1535300663 0.9486541792 0.1112976781 C2 0.5043514000 1 C10_1 C 1.3188658475 1.0875011392 0.0667024376 C3 -0.1193350000 2 C1_1 C 1.5220884722 1.2395329212 0.0472179318 C4 -0.1639421000 3 N2_1 N 1.0305938387 0.8802221190 0.1050777624 N -0.4826460000 1 H8_1 H 1.2365588351 1.0700084375 0.0150929215 H 0.1201610000 0 H1_1 H 1.3502269668 1.2945306215 0.0673940600 H 0.0677642000 0 H2_1 H 1.7821840360 1.2631590160 0.0496552005 H 0.0677642000 0 H3_1 H 1.4880681510 1.2182530281 -0.0077254122 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 3.9429195276 _cell_length_b 7.2695869086 _cell_length_c 40.9806255863 _cell_angle_alpha 91.4266014661 _cell_angle_beta 88.3121991136 _cell_angle_gamma 89.8925864415 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6950473430 -0.0007268296 0.3380174998 S2 -0.0456008000 3 C8_0 C 0.8389471825 -0.2155667634 0.3483256250 C3 0.4517458000 2 C11_0 C 0.8416070366 -0.0276296460 0.2977833436 C3 0.0995224000 2 N0_0 N 0.8018167172 -0.2975159490 0.3779646766 N -0.5066723000 2 C9_0 C 1.0033692081 -0.3030163323 0.3212876147 C3 -0.4854364000 2 C1_0 C 0.7869552790 0.1191914371 0.2737480853 C4 -0.1639421000 3 C10_0 C 0.9995990077 -0.1941052418 0.2927891607 C3 -0.1193350000 2 C2_0 C 0.6513300891 -0.2391774150 0.4069831118 C3 0.4659746000 2 H0_0 H 0.8986332952 -0.4297401600 0.3795981241 H 0.3325750000 0 C0_0 C 1.1629479159 -0.4756503502 0.3230062258 C2 0.5043514000 1 H1_0 H 0.8818961751 0.2523856554 0.2826717712 H 0.0677642000 0 H2_0 H 0.5163702599 0.1374473880 0.2690056079 H 0.0677642000 0 H3_0 H 0.9204028616 0.0831878894 0.2505656996 H 0.0677642000 0 H8_0 H 1.1150698425 -0.2381208831 0.2694558830 H 0.1201610000 0 C3_0 C 0.6473031019 -0.3573414575 0.4345509465 C3 -0.3694294000 2 C7_0 C 0.4959358595 -0.0646994534 0.4116901753 C3 -0.1393062000 2 N2_0 N 1.3010162024 -0.6177922250 0.3248245557 N -0.4826460000 1 N1_0 N 0.8077305972 -0.5348969067 0.4337847096 N 0.6580224000 2 C4_0 C 0.4909157951 -0.3001689787 0.4643405260 C3 -0.0094750000 2 C6_0 C 0.3419185373 -0.0113859380 0.4412411196 C3 -0.1201610000 2 H7_0 H 0.4952684965 0.0321000438 0.3919034355 H 0.1201610000 0 O0_0 O 0.9506476882 -0.5950834934 0.4074790101 O1 -0.3770620000 2 O1_0 O 0.8081697924 -0.6265254442 0.4591124423 O1 -0.3770620000 2 C5_0 C 0.3371680939 -0.1298737638 0.4677924970 C3 -0.1201610000 2 H4_0 H 0.4936743202 -0.3928420699 0.4846767751 H 0.1201610000 0 H6_0 H 0.2218098407 0.1237035493 0.4435474129 H 0.1201610000 0 H5_0 H 0.2164050840 -0.0893252398 0.4910742907 H 0.1201610000 0 H8_1 H 0.6239773989 -0.1873962962 0.2315054334 H 0.1201610000 0 C10_1 C 0.5277710504 -0.2306861550 0.2079365596 C3 -0.1193350000 2 C9_1 C 0.5553724904 -0.1214231854 0.1795324854 C3 -0.4854364000 2 C11_1 C 0.3733611173 -0.3966479640 0.2025589359 C3 0.0995224000 2 C0_1 C 0.7163954760 0.0508777750 0.1780618668 C2 0.5043514000 1 C8_1 C 0.4135203344 -0.2081271191 0.1521446805 C3 0.4517458000 2 S0_1 S 0.2599063744 -0.4226374046 0.1620398668 S2 -0.0456008000 3 C1_1 C 0.2986796723 -0.5433352024 0.2264621878 C4 -0.1639421000 3 N2_1 N 0.8550555265 0.1928947552 0.1762581565 N -0.4826460000 1 N0_1 N 0.4050829460 -0.1257948029 0.1224674154 N -0.5066723000 2 H1_1 H 0.3983521601 -0.6770347201 0.2176260302 H 0.0677642000 0 H2_1 H 0.4153249010 -0.5081871746 0.2498004129 H 0.0677642000 0 H3_1 H 0.0244440106 -0.5600413444 0.2308539204 H 0.0677642000 0 C2_1 C 0.2836591307 -0.1829071121 0.0929273256 C3 0.4659746000 2 H0_1 H 0.5079304243 0.0053088704 0.1211579175 H 0.3325750000 0 C3_1 C 0.3157960045 -0.0655736985 0.0653505210 C3 -0.3694294000 2 C7_1 C 0.1248734143 -0.3548375908 0.0876176858 C3 -0.1393062000 2 N1_1 N 0.4783659473 0.1108307063 0.0668644179 N 0.6580224000 2 C4_1 C 0.1948961962 -0.1222230732 0.0348120790 C3 -0.0094750000 2 C6_1 C 0.0037225991 -0.4068910106 0.0573783579 C3 -0.1201610000 2 H7_1 H 0.0940532518 -0.4501727477 0.1075084140 H 0.1201610000 0 O0_1 O 0.5063351275 0.2027529162 0.0416083380 O1 -0.3770620000 2 O1_1 O 0.5943515346 0.1699501526 0.0936959616 O1 -0.3770620000 2 C5_1 C 0.0381635479 -0.2904542735 0.0306291653 C3 -0.1201610000 2 H4_1 H 0.2314053699 -0.0296644006 0.0146242424 H 0.1201610000 0 H6_1 H -0.1219983674 -0.5397056643 0.0547031927 H 0.1201610000 0 H5_1 H -0.0581432779 -0.3305548746 0.0068703203 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_349 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8987835376 _cell_length_b 30.6605783608 _cell_length_c 20.1571824982 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.6454170880 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4744808032 0.1923056658 0.2085345743 S2 -0.0456008000 3 C8_0 C -0.3549277888 0.1405079141 0.2289059355 C3 0.4517458000 2 C11_0 C -0.5179829045 0.1768427346 0.1276414431 C3 0.0995224000 2 N0_0 N -0.2646706099 0.1273817752 0.2882253583 N -0.5066723000 2 C9_0 C -0.3475480338 0.1122228765 0.1738829003 C3 -0.4854364000 2 C1_0 C -0.6089966657 0.2097419029 0.0795368065 C4 -0.1639421000 3 C10_0 C -0.4449831898 0.1334332456 0.1173255147 C3 -0.1193350000 2 C2_0 C -0.2675241502 0.1486213373 0.3480859668 C3 0.4659746000 2 H0_0 H -0.1735174973 0.0956625455 0.2898390774 H 0.3325750000 0 C0_0 C -0.2270304708 0.0688628212 0.1728698689 C2 0.5043514000 1 H1_0 H -0.8001952109 0.2336958092 0.1048074290 H 0.0677642000 0 H2_0 H -0.7159832113 0.1935231197 0.0395545196 H 0.0677642000 0 H3_0 H -0.3738416473 0.2277591621 0.0552790780 H 0.0677642000 0 H8_0 H -0.4623264235 0.1164875071 0.0706952157 H 0.1201610000 0 C3_0 C -0.1536611277 0.1263329193 0.4025707402 C3 -0.3694294000 2 C7_0 C -0.3818038007 0.1921870065 0.3605227914 C3 -0.1393062000 2 N2_0 N -0.1127432025 0.0334279986 0.1706785717 N -0.4826460000 1 N1_0 N -0.0150200848 0.0829161251 0.3963651825 N 0.6580224000 2 C4_0 C -0.1683349644 0.1469297413 0.4653113842 C3 -0.0094750000 2 C6_0 C -0.3923007188 0.2118062836 0.4226983442 C3 -0.1201610000 2 H7_0 H -0.4691251534 0.2110983545 0.3213528181 H 0.1201610000 0 O0_0 O 0.0007627234 0.0622523283 0.3412808861 O1 -0.3770620000 2 O1_0 O 0.0920833795 0.0662929471 0.4450476179 O1 -0.3770620000 2 C5_0 C -0.2879008977 0.1891699743 0.4760151946 C3 -0.1201610000 2 H4_0 H -0.0799416632 0.1283456074 0.5046729969 H 0.1201610000 0 H6_0 H -0.4854596995 0.2452827663 0.4296621256 H 0.1201610000 0 H5_0 H -0.2984533183 0.2044369732 0.5251468839 H 0.1201610000 0 N2_1 N -0.1807451376 0.2917890596 0.1546385113 N -0.4826460000 1 C0_1 C -0.0882156914 0.3276362033 0.1609998719 C2 0.5043514000 1 C9_1 C 0.0129514491 0.3713033057 0.1673548784 C3 -0.4854364000 2 C8_1 C -0.0965974719 0.3961728018 0.2261837486 C3 0.4517458000 2 C10_1 C 0.2163914266 0.3960096043 0.1136507696 C3 -0.1193350000 2 S0_1 S 0.0538435004 0.4490957964 0.2130480737 S2 -0.0456008000 3 N0_1 N -0.2967249625 0.3790695934 0.2840696260 N -0.5066723000 2 C11_1 C 0.2604506976 0.4386530447 0.1300405395 C3 0.0995224000 2 H8_1 H 0.3267720688 0.3822421695 0.0643779862 H 0.1201610000 0 C2_1 C -0.4423447136 0.3976249151 0.3448738812 C3 0.4659746000 2 H0_1 H -0.3643406705 0.3463987785 0.2826306507 H 0.3325750000 0 C1_1 C 0.4444151142 0.4742129163 0.0867711846 C4 -0.1639421000 3 C3_1 C -0.6607691763 0.3720892508 0.3962870464 C3 -0.3694294000 2 C7_1 C -0.3899208919 0.4417044352 0.3608917519 C3 -0.1393062000 2 H1_1 H 0.2578549436 0.4945188438 0.0660953205 H 0.0677642000 0 H2_1 H 0.6298936122 0.4601098462 0.0441306947 H 0.0677642000 0 H3_1 H 0.5890137055 0.4959580685 0.1146336779 H 0.0677642000 0 N1_1 N -0.7459761343 0.3273017691 0.3864614039 N 0.6580224000 2 C4_1 C -0.8078253328 0.3905070516 0.4592943157 C3 -0.0094750000 2 C6_1 C -0.5392147815 0.4590793479 0.4231564428 C3 -0.1201610000 2 H7_1 H -0.2270100558 0.4631563814 0.3248796410 H 0.1201610000 0 O0_1 O -0.6094775565 0.3082814863 0.3318199353 O1 -0.3770620000 2 O1_1 O -0.9539752079 0.3078977596 0.4319859737 O1 -0.3770620000 2 C5_1 C -0.7489265377 0.4336355596 0.4733201036 C3 -0.1201610000 2 H4_1 H -0.9707708215 0.3695735410 0.4961288426 H 0.1201610000 0 H6_1 H -0.4902612461 0.4933437466 0.4322058077 H 0.1201610000 0 H5_1 H -0.8656963689 0.4475262443 0.5223676991 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_350 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3222488916 _cell_length_b 3.8899229002 _cell_length_c 82.0664053068 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.2079509464 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8559359098 0.1782857425 0.9184684656 S2 -0.0456008000 3 C8_0 C -0.6397069835 0.0266128350 0.9235085806 C3 0.4517458000 2 C11_0 C -0.8334700206 0.0703489743 0.8980913593 C3 0.0995224000 2 N0_0 N -0.5552159827 0.0639822608 0.9385588673 N -0.5066723000 2 C9_0 C -0.5545505031 -0.1048706805 0.9097761257 C3 -0.4854364000 2 C1_0 C -0.9849291991 0.1328067263 0.8860374204 C4 -0.1639421000 3 C10_0 C -0.6665895952 -0.0752658697 0.8953711959 C3 -0.1193350000 2 C2_0 C -0.6340052952 0.0580796239 0.9536111130 C3 0.4659746000 2 H0_0 H -0.4190776616 0.1326024886 0.9390730677 H 0.3325750000 0 C0_0 C -0.3816101379 -0.2638735135 0.9105292777 C2 0.5043514000 1 H1_0 H -0.9521402366 0.0142694835 0.8743148108 H 0.0677642000 0 H2_0 H -1.0081879176 0.4086987803 0.8840744048 H 0.0677642000 0 H3_0 H -1.1137608865 0.0237850786 0.8902521895 H 0.0677642000 0 H8_0 H -0.6257336561 -0.1681103765 0.8834944204 H 0.1201610000 0 C3_0 C -0.5388157887 0.1859009537 0.9677496780 C3 -0.3694294000 2 C7_0 C -0.8104706943 -0.0784074630 0.9558732559 C3 -0.1393062000 2 N2_0 N -0.2400325954 -0.4039519137 0.9111708266 N -0.4826460000 1 N1_0 N -0.3598684320 0.3351380365 0.9669892564 N 0.6580224000 2 C4_0 C -0.6202617358 0.1760853200 0.9830854753 C3 -0.0094750000 2 C6_0 C -0.8876565097 -0.0891203773 0.9711145659 C3 -0.1201610000 2 H7_0 H -0.8855174752 -0.1855349086 0.9454646224 H 0.1201610000 0 O0_0 O -0.2728640252 0.3168119933 0.9538668203 O1 -0.3770620000 2 O1_0 O -0.2942271175 0.4827112834 0.9792972936 O1 -0.3770620000 2 C5_0 C -0.7925665676 0.0395026745 0.9848627264 C3 -0.1201610000 2 H4_0 H -0.5436017906 0.2764277617 0.9935019578 H 0.1201610000 0 H6_0 H -1.0220041052 -0.2062381113 0.9723365793 H 0.1201610000 0 H5_0 H -0.8512520076 0.0284840212 0.9969180501 H 0.1201610000 0 H8_1 H -0.6899688145 0.3251575656 0.8649114973 H 0.1201610000 0 C10_1 C -0.6526626237 0.4291466320 0.8531416441 C3 -0.1193350000 2 C9_1 C -0.7691333900 0.4130969672 0.8390047479 C3 -0.4854364000 2 C11_1 C -0.4882588281 0.5838049246 0.8504179041 C3 0.0995224000 2 C0_1 C -0.9416361857 0.2537792960 0.8382806597 C2 0.5043514000 1 C8_1 C -0.6897426206 0.5648894226 0.8253317328 C3 0.4517458000 2 S0_1 S -0.4728124674 0.7118945349 0.8302008783 S2 -0.0456008000 3 C1_1 C -0.3356139044 0.6484525745 0.8623138439 C4 -0.1639421000 3 N2_1 N -1.0839017461 0.1162429997 0.8373559969 N -0.4826460000 1 N0_1 N -0.7807444322 0.5882597644 0.8106166949 N -0.5066723000 2 H1_1 H -0.3155132836 0.9246005883 0.8644765516 H 0.0677642000 0 H2_1 H -0.3652512752 0.5242876502 0.8739795098 H 0.0677642000 0 H3_1 H -0.2061206502 0.5466256421 0.8578823753 H 0.0677642000 0 C2_1 C -0.7328143728 0.7232571329 0.7958987894 C3 0.4659746000 2 H0_1 H -0.9130687586 0.4918837648 0.8101073519 H 0.3325750000 0 C3_1 C -0.8605706566 0.7139174488 0.7823857667 C3 -0.3694294000 2 C7_1 C -0.5609669480 0.8749002847 0.7930557891 C3 -0.1393062000 2 N1_1 N -1.0372998348 0.5567175362 0.7833590165 N 0.6580224000 2 C4_1 C -0.8145928690 0.8528724452 0.7672098186 C3 -0.0094750000 2 C6_1 C -0.5187890649 1.0120188597 0.7780200944 C3 -0.1201610000 2 H7_1 H -0.4577215108 0.8857621731 0.8027602710 H 0.1201610000 0 O0_1 O -1.0876098298 0.4274075668 0.7967284607 O1 -0.3770620000 2 O1_1 O -1.1383893815 0.5456481629 0.7709389012 O1 -0.3770620000 2 C5_1 C -0.6459499404 1.0022654344 0.7649629123 C3 -0.1201610000 2 H4_1 H -0.9150591902 0.8401978520 0.7572938577 H 0.1201610000 0 H6_1 H -0.3853361803 1.1307004890 0.7764860254 H 0.1201610000 0 H5_1 H -0.6136019661 1.1116203176 0.7531630196 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_351 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.7794279161 _cell_length_b 3.9010648401 _cell_length_c 39.8505896988 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.8312067464 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4039414857 1.1585783544 -0.3381981956 S2 -0.0456008000 3 C8_0 C 0.3496833668 1.2781572750 -0.3498569750 C3 0.4517458000 2 C11_0 C 0.4053551350 1.3052249761 -0.2968520218 C3 0.0995224000 2 N0_0 N 0.3239808888 1.2274393036 -0.3806822500 N -0.5066723000 2 C9_0 C 0.3336655106 1.4348686570 -0.3224775359 C3 -0.4854364000 2 C1_0 C 0.4462944301 1.2818075114 -0.2715603151 C4 -0.1639421000 3 C10_0 C 0.3657247191 1.4429885138 -0.2925349627 C3 -0.1193350000 2 C2_0 C 0.3323407901 1.0735602589 -0.4099384393 C3 0.4659746000 2 H0_0 H 0.2914438336 1.3060901632 -0.3829295250 H 0.3325750000 0 C0_0 C 0.2914646530 1.5806575331 -0.3251115436 C2 0.5043514000 1 H1_0 H 0.4572572465 1.0158570906 -0.2669072496 H 0.0677642000 0 H2_0 H 0.4404756378 1.3943977995 -0.2473910508 H 0.0677642000 0 H3_0 H 0.4734401181 1.4204315710 -0.2804428580 H 0.0677642000 0 H8_0 H 0.3594673631 1.5522094056 -0.2686646712 H 0.1201610000 0 C3_0 C 0.2975922222 1.0342256749 -0.4381303650 C3 -0.3694294000 2 C7_0 C 0.3741362786 0.9463296022 -0.4142334843 C3 -0.1393062000 2 N2_0 N 0.2567843732 1.7106801416 -0.3275263955 N -0.4826460000 1 N1_0 N 0.2536386181 1.1538934145 -0.4374767731 N 0.6580224000 2 C4_0 C 0.3055597460 0.8761364520 -0.4682536705 C3 -0.0094750000 2 C6_0 C 0.3811133022 0.7869299658 -0.4440037023 C3 -0.1201610000 2 H7_0 H 0.4019527585 0.9737044194 -0.3940261321 H 0.1201610000 0 O0_0 O 0.2246065894 1.0987706780 -0.4623505617 O1 -0.3770620000 2 O1_0 O 0.2450027203 1.3160996119 -0.4116884269 O1 -0.3770620000 2 C5_0 C 0.3466642103 0.7501293487 -0.4712638745 C3 -0.1201610000 2 H4_0 H 0.2787393952 0.8581975814 -0.4892896595 H 0.1201610000 0 H6_0 H 0.4138702318 0.6902228435 -0.4459489780 H 0.1201610000 0 H5_0 H 0.3518630758 0.6253408584 -0.4947264775 H 0.1201610000 0 N2_1 N 0.5002354718 1.8652965769 -0.3225468658 N -0.4826460000 1 C0_1 C 0.5376527640 1.8058492967 -0.3219591406 C2 0.5043514000 1 C9_1 C 0.5825677669 1.7334358914 -0.3213095940 C3 -0.4854364000 2 C8_1 C 0.5991577332 1.5728634134 -0.3482455990 C3 0.4517458000 2 C10_1 C 0.6162112435 1.8145572408 -0.2936234555 C3 -0.1193350000 2 S0_1 S 0.6555805330 1.5294696516 -0.3385888676 S2 -0.0456008000 3 N0_1 N 0.5726893659 1.4737205179 -0.3774916709 N -0.5066723000 2 C11_1 C 0.6573595286 1.7175699924 -0.2988397445 C3 0.0995224000 2 H8_1 H 0.6097253321 1.9465339206 -0.2708603301 H 0.1201610000 0 C2_1 C 0.5815817686 1.3083349386 -0.4060465825 C3 0.4659746000 2 H0_1 H 0.5395316586 1.5341953691 -0.3795751235 H 0.3325750000 0 C1_1 C 0.6999080365 1.7600605924 -0.2756794452 C4 -0.1639421000 3 C3_1 C 0.5469925909 1.2480177343 -0.4339487593 C3 -0.3694294000 2 C7_1 C 0.6239585088 1.1904780632 -0.4099019935 C3 -0.1393062000 2 H1_1 H 0.6943251113 1.8982254901 -0.2527099800 H 0.0677642000 0 H2_1 H 0.7151459742 1.5118984271 -0.2679637157 H 0.0677642000 0 H3_1 H 0.7235931489 1.9054797488 -0.2880546616 H 0.0677642000 0 N1_1 N 0.5025860705 1.3618880251 -0.4340207543 N 0.6580224000 2 C4_1 C 0.5556796269 1.0788779880 -0.4633287796 C3 -0.0094750000 2 C6_1 C 0.6317476596 1.0226214145 -0.4390233794 C3 -0.1201610000 2 H7_1 H 0.6515165570 1.2283910631 -0.3896710832 H 0.1201610000 0 O0_1 O 0.4745023666 1.3099399549 -0.4595622766 O1 -0.3770620000 2 O1_1 O 0.4927648263 1.5163952855 -0.4081904433 O1 -0.3770620000 2 C5_1 C 0.5974513425 0.9651005266 -0.4659971976 C3 -0.1201610000 2 H4_1 H 0.5287671036 1.0404309486 -0.4839996482 H 0.1201610000 0 H6_1 H 0.6649827779 0.9345604536 -0.4406587049 H 0.1201610000 0 H5_1 H 0.6033268322 0.8326948128 -0.4889001547 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_352 _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 9.5000681079 _cell_length_b 13.2432146568 _cell_length_c 19.1862589372 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.7373917035 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4626423490 -0.3232742250 -0.9824336054 S2 -0.0456008000 3 C8_0 C -0.5632695806 -0.4215906320 -0.9579209769 C3 0.4517458000 2 C11_0 C -0.4389520694 -0.3827566700 -1.0603297892 C3 0.0995224000 2 N0_0 N -0.6282823377 -0.4260808002 -0.8994222242 N -0.5066723000 2 C9_0 C -0.5739938501 -0.4993641894 -1.0082918585 C3 -0.4854364000 2 C1_0 C -0.3558818781 -0.3324628577 -1.1097257737 C4 -0.1639421000 3 C10_0 C -0.5034780918 -0.4754301585 -1.0662736951 C3 -0.1193350000 2 C2_0 C -0.6220256832 -0.3638020281 -0.8420853589 C3 0.4659746000 2 H0_0 H -0.6876712465 -0.4903322218 -0.8939554485 H 0.3325750000 0 C0_0 C -0.6457899781 -0.5908508358 -1.0014007051 C2 0.5043514000 1 H1_0 H -0.3668243269 -0.3751257723 -1.1593053298 H 0.0677642000 0 H2_0 H -0.2420803255 -0.3273448431 -1.0866264998 H 0.0677642000 0 H3_0 H -0.3932228605 -0.2550190005 -1.1221934827 H 0.0677642000 0 H8_0 H -0.5013937256 -0.5262708336 -1.1106211577 H 0.1201610000 0 C3_0 C -0.6919624019 -0.3919802853 -0.7841581825 C3 -0.3694294000 2 C7_0 C -0.5470148245 -0.2711148374 -0.8353948570 C3 -0.1393062000 2 N2_0 N -0.7053370949 -0.6670073394 -0.9953849812 N -0.4826460000 1 N1_0 N -0.7720342404 -0.4834662127 -0.7835275559 N 0.6580224000 2 C4_0 C -0.6831871739 -0.3300019388 -0.7239760372 C3 -0.0094750000 2 C6_0 C -0.5397418475 -0.2113832510 -0.7758140172 C3 -0.1201610000 2 H7_0 H -0.4919501246 -0.2453026626 -0.8773372813 H 0.1201610000 0 O0_0 O -0.7914591322 -0.5398100738 -0.8377315353 O1 -0.3770620000 2 O1_0 O -0.8225908781 -0.5060072438 -0.7294880409 O1 -0.3770620000 2 C5_0 C -0.6077566714 -0.2406038279 -0.7194455644 C3 -0.1201610000 2 H4_0 H -0.7376947959 -0.3553724627 -0.6816575209 H 0.1201610000 0 H6_0 H -0.4786791508 -0.1413805265 -0.7727557879 H 0.1201610000 0 H5_0 H -0.6007829651 -0.1931362592 -0.6727218781 H 0.1201610000 0 H6_1 H -0.6408589075 -0.1223450018 -1.0366146592 H 0.1201610000 0 C6_1 C -0.5794565881 -0.0524315043 -1.0326789978 C3 -0.1201610000 2 C5_1 C -0.5010025435 -0.0259373828 -1.0858648710 C3 -0.1201610000 2 C7_1 C -0.5811482400 0.0094209707 -0.9747379136 C3 -0.1393062000 2 C4_1 C -0.4274747085 0.0642464535 -1.0807472894 C3 -0.0094750000 2 H5_1 H -0.4980079765 -0.0753678107 -1.1309666789 H 0.1201610000 0 C2_1 C -0.5051292939 0.1016904566 -0.9666936036 C3 0.4659746000 2 H7_1 H -0.6431431065 -0.0146441275 -0.9349972682 H 0.1201610000 0 C3_1 C -0.4291140631 0.1287902375 -1.0226229009 C3 -0.3694294000 2 H4_1 H -0.3657226422 0.0871487480 -1.1208571180 H 0.1201610000 0 N0_1 N -0.5020323074 0.1641983523 -0.9096830412 N -0.5066723000 2 N1_1 N -0.3509115034 0.2211940977 -1.0229219785 N 0.6580224000 2 C8_1 C -0.5719270120 0.1611184780 -0.8527974688 C3 0.4517458000 2 H0_1 H -0.4423012121 0.2285089932 -0.9146714690 H 0.3325750000 0 O0_1 O -0.3369813186 0.2790648029 -0.9695539040 O1 -0.3770620000 2 O1_1 O -0.2964248536 0.2428539040 -1.0759396054 O1 -0.3770620000 2 S0_1 S -0.6758171550 0.0640575767 -0.8291330851 S2 -0.0456008000 3 C9_1 C -0.5657576986 0.2407607940 -0.8040534846 C3 -0.4854364000 2 C11_1 C -0.7108381586 0.1281724290 -0.7547245457 C3 0.0995224000 2 C0_1 C -0.4886869559 0.3299750299 -0.8105502974 C2 0.5043514000 1 C10_1 C -0.6457047408 0.2206859411 -0.7488729241 C3 -0.1193350000 2 C1_1 C -0.8013491198 0.0817318489 -0.7071804442 C4 -0.1639421000 3 N2_1 N -0.4230797275 0.4034233447 -0.8166457662 N -0.4826460000 1 H8_1 H -0.6561367080 0.2741236615 -0.7069244748 H 0.1201610000 0 H1_1 H -0.9068074477 0.0606429489 -0.7362198053 H 0.0677642000 0 H2_1 H -0.8145289575 0.1353556724 -0.6652402428 H 0.0677642000 0 H3_1 H -0.7521586179 0.0126648281 -0.6823584759 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_353 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.6381322058 _cell_length_b 3.9059944407 _cell_length_c 15.0331229943 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.1794017116 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9074318324 0.1925302284 -0.3811025565 S2 -0.0456008000 3 C8_0 C -0.8973077870 0.3168281167 -0.4863936782 C3 0.4517458000 2 C11_0 C -0.9475887722 0.3433883553 -0.3968533458 C3 0.0995224000 2 N0_0 N -0.8681379372 0.2636194334 -0.5258183087 N -0.5066723000 2 C9_0 C -0.9242968752 0.4779273650 -0.5313047311 C3 -0.4854364000 2 C1_0 C -0.9714076542 0.3035719455 -0.3256203256 C4 -0.1639421000 3 C10_0 C -0.9525551717 0.4902931030 -0.4791357744 C3 -0.1193350000 2 C2_0 C -0.8392067004 0.1125323765 -0.4957165215 C3 0.4659746000 2 H0_0 H -0.8672476841 0.3373537047 -0.5920036361 H 0.3325750000 0 C0_0 C -0.9228829206 0.6108693250 -0.6179875344 C2 0.5043514000 1 H1_0 H -0.9759081187 0.0326483927 -0.3109597486 H 0.0677642000 0 H2_0 H -0.9950280706 0.4224242965 -0.3469734233 H 0.0677642000 0 H3_0 H -0.9620411040 0.4249266499 -0.2633176645 H 0.0677642000 0 H8_0 H -0.9755121980 0.6125074229 -0.5021581702 H 0.1201610000 0 C3_0 C -0.8131540045 0.0654308846 -0.5552886746 C3 -0.3694294000 2 C7_0 C -0.8331521427 -0.0013456546 -0.4071075523 C3 -0.1393062000 2 N2_0 N -0.9211239293 0.7225484256 -0.6899375166 N -0.4826460000 1 N1_0 N -0.8151203565 0.1881256458 -0.6453990728 N 0.6580224000 2 C4_0 C -0.7836701238 -0.0977597044 -0.5262231629 C3 -0.0094750000 2 C6_0 C -0.8038220697 -0.1595124348 -0.3797931401 C3 -0.1201610000 2 H7_0 H -0.8512838721 0.0407969105 -0.3577069507 H 0.1201610000 0 O0_0 O -0.8408139041 0.3443034372 -0.6749966690 O1 -0.3770620000 2 O1_0 O -0.7912778358 0.1433319635 -0.6929288939 O1 -0.3770620000 2 C5_0 C -0.7789163850 -0.2115807848 -0.4395477481 C3 -0.1201610000 2 H4_0 H -0.7646235413 -0.1307543002 -0.5734136833 H 0.1201610000 0 H6_0 H -0.8002645785 -0.2428444738 -0.3107523445 H 0.1201610000 0 H5_0 H -0.7559675124 -0.3385021942 -0.4182942147 H 0.1201610000 0 H5_1 H -0.7392146509 0.1612184770 -0.3162908185 H 0.1201610000 0 C5_1 C -0.7160893854 0.2856615223 -0.2955173312 C3 -0.1201610000 2 C4_1 C -0.7111126555 0.4021027090 -0.2091353793 C3 -0.0094750000 2 C6_1 C -0.6911900615 0.3321924239 -0.3555754485 C3 -0.1201610000 2 C3_1 C -0.6814098437 0.5621317004 -0.1806153511 C3 -0.3694294000 2 H4_1 H -0.7301523115 0.3736499363 -0.1617495008 H 0.1201610000 0 C7_1 C -0.6616345874 0.4869942508 -0.3287751451 C3 -0.1393062000 2 H6_1 H -0.6949148726 0.2469568101 -0.4244252515 H 0.1201610000 0 N1_1 N -0.6792545427 0.6886176610 -0.0908422040 N 0.6580224000 2 C2_1 C -0.6553350917 0.6028381710 -0.2404218314 C3 0.4659746000 2 H7_1 H -0.6434828530 0.5244912805 -0.3783567867 H 0.1201610000 0 O0_1 O -0.6532576503 0.8400625147 -0.0615465947 O1 -0.3770620000 2 O1_1 O -0.7032382002 0.6518706976 -0.0433609795 O1 -0.3770620000 2 N0_1 N -0.6261420914 0.7495133724 -0.2107388041 N -0.5066723000 2 C8_1 C -0.5969600533 0.7974606091 -0.2505091980 C3 0.4517458000 2 H0_1 H -0.6268133220 0.8241404857 -0.1445751917 H 0.3325750000 0 S0_1 S -0.5873757709 0.6760535262 -0.3564842928 S2 -0.0456008000 3 C9_1 C -0.5695736445 0.9516446672 -0.2056068769 C3 -0.4854364000 2 C11_1 C -0.5470005274 0.8207033590 -0.3412037517 C3 0.0995224000 2 C0_1 C -0.5709129464 1.0883712476 -0.1193014418 C2 0.5043514000 1 C10_1 C -0.5414228788 0.9601862215 -0.2582435082 C3 -0.1193350000 2 C1_1 C -0.5236040707 0.7896142195 -0.4136655038 C4 -0.1639421000 3 N2_1 N -0.5728289162 1.2059828722 -0.0480415497 N -0.4826460000 1 H8_1 H -0.5179491134 1.0716341163 -0.2352719255 H 0.1201610000 0 H1_1 H -0.5336963996 0.9119765789 -0.4750355510 H 0.0677642000 0 H2_1 H -0.5002201509 0.9148163695 -0.3930445664 H 0.0677642000 0 H3_1 H -0.5184920702 0.5211057254 -0.4296613827 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_354 _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 7.2459192513 _cell_length_b 3.9556945534 _cell_length_c 40.9058953005 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.3650671375 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5295094208 0.2524012694 0.3403317904 S2 -0.0456008000 3 C8_0 C -0.3129276853 0.4088221201 0.3495997072 C3 0.4517458000 2 C11_0 C -0.5145464758 0.3750456436 0.2996213375 C3 0.0995224000 2 N0_0 N -0.2211860665 0.3918166985 0.3789427703 N -0.5066723000 2 C9_0 C -0.2343999709 0.5601815872 0.3219102985 C3 -0.4854364000 2 C1_0 C -0.6658585664 0.2955685436 0.2760477203 C4 -0.1639421000 3 C10_0 C -0.3509148992 0.5362447836 0.2937457587 C3 -0.1193350000 2 C2_0 C -0.2677171440 0.2553198039 0.4085341817 C3 0.4659746000 2 H0_0 H -0.0887721876 0.4922321839 0.3796264705 H 0.3325750000 0 C0_0 C -0.0616936740 0.7222106915 0.3230160823 C2 0.5043514000 1 H1_0 H -0.6833951801 0.0211157283 0.2734701963 H 0.0677642000 0 H2_0 H -0.6323579463 0.4008656241 0.2520412399 H 0.0677642000 0 H3_0 H -0.7985972067 0.3973144225 0.2842608261 H 0.0677642000 0 H8_0 H -0.3146099720 0.6381978168 0.2699344334 H 0.1201610000 0 C3_0 C -0.1385302937 0.2673875617 0.4352793357 C3 -0.3694294000 2 C7_0 C -0.4396320459 0.0995331939 0.4146611310 C3 -0.1393062000 2 N2_0 N 0.0812592496 0.8598073399 0.3248624186 N -0.4826460000 1 N1_0 N 0.0381448721 0.4288000254 0.4329261416 N 0.6580224000 2 C4_0 C -0.1829611669 0.1262922618 0.4657575179 C3 -0.0094750000 2 C6_0 C -0.4803203119 -0.0393148450 0.4448480626 C3 -0.1201610000 2 H7_0 H -0.5441954706 0.0869225706 0.3955202085 H 0.1201610000 0 O0_0 O 0.0873208696 0.5602106940 0.4060660988 O1 -0.3770620000 2 O1_0 O 0.1403595341 0.4412272053 0.4575676396 O1 -0.3770620000 2 C5_0 C -0.3515479907 -0.0275273506 0.4706577944 C3 -0.1201610000 2 H4_0 H -0.0813047256 0.1409952957 0.4853481673 H 0.1201610000 0 H6_0 H -0.6138879695 -0.1609848023 0.4482303468 H 0.1201610000 0 H5_0 H -0.3827605404 -0.1382759371 0.4943412071 H 0.1201610000 0 H4_1 H -0.2481144818 0.1607676259 0.2330296000 H 0.1201610000 0 C4_1 C -0.1463407848 0.1400548886 0.2137060923 C3 -0.0094750000 2 C3_1 C -0.1901737373 0.2823453018 0.1831272503 C3 -0.3694294000 2 C5_1 C 0.0205662404 -0.0202977509 0.2187666477 C3 -0.1201610000 2 N1_1 N -0.3630291221 0.4571962250 0.1807217349 N 0.6580224000 2 C2_1 C -0.0630323403 0.2621917338 0.1564313772 C3 0.4659746000 2 C6_1 C 0.1487162654 -0.0351009726 0.1931336433 C3 -0.1201610000 2 H5_1 H 0.0524585812 -0.1321574834 0.2424497022 H 0.1201610000 0 O0_1 O -0.4166789939 0.5735031185 0.1533726276 O1 -0.3770620000 2 O1_1 O -0.4569886197 0.4972571553 0.2058849061 O1 -0.3770620000 2 N0_1 N -0.1106585033 0.3970592940 0.1267412731 N -0.5066723000 2 C7_1 C 0.1080576511 0.1026910845 0.1628100259 C3 -0.1393062000 2 H6_1 H 0.2818013284 -0.1587561169 0.1967685775 H 0.1201610000 0 C8_1 C -0.0198928425 0.4183985641 0.0975472821 C3 0.4517458000 2 H0_1 H -0.2434475385 0.4961683569 0.1272483924 H 0.3325750000 0 H7_1 H 0.2114998029 0.0855184330 0.1437281449 H 0.1201610000 0 S0_1 S 0.1968271270 0.2656911297 0.0882401767 S2 -0.0456008000 3 C9_1 C -0.1004323695 0.5729915067 0.0700354827 C3 -0.4854364000 2 C11_1 C 0.1794107626 0.3953036634 0.0476957139 C3 0.0995224000 2 C0_1 C -0.2727515532 0.7361343855 0.0713518073 C2 0.5043514000 1 C10_1 C 0.0147779835 0.5547859983 0.0419530265 C3 -0.1193350000 2 C1_1 C 0.3300691796 0.3271245179 0.0239821671 C4 -0.1639421000 3 N2_1 N -0.4149203837 0.8756906501 0.0733485028 N -0.4826460000 1 H8_1 H -0.0232412013 0.6609640354 0.0183307802 H 0.1201610000 0 H1_1 H 0.2986346750 0.4524574076 0.0006530357 H 0.0677642000 0 H2_1 H 0.3464182550 0.0551250114 0.0194550273 H 0.0677642000 0 H3_1 H 0.4632470993 0.4209984026 0.0330421315 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_355 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8997013201 _cell_length_b 11.9484192170 _cell_length_c 12.9552574872 _cell_angle_alpha 94.4700392007 _cell_angle_beta 87.4479880581 _cell_angle_gamma 81.9502129144 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2817799839 0.3318219933 0.0466348797 S2 -0.0456008000 3 C8_0 C 0.3962679546 0.3016380077 0.1539492643 C3 0.4517458000 2 C11_0 C 0.2933985281 0.4759698101 0.0640263870 C3 0.0995224000 2 N0_0 N 0.4427716312 0.1971422745 0.1888422909 N -0.5066723000 2 C9_0 C 0.4418470141 0.4020869742 0.2015868883 C3 -0.4854364000 2 C1_0 C 0.2089236311 0.5540317480 -0.0091465202 C4 -0.1639421000 3 C10_0 C 0.3831499425 0.4998326535 0.1490743369 C3 -0.1193350000 2 C2_0 C 0.4070024961 0.0916947443 0.1559563151 C3 0.4659746000 2 H0_0 H 0.5255088039 0.1929360818 0.2487745893 H 0.3325750000 0 C0_0 C 0.5347744067 0.4039284218 0.2918427461 C2 0.5043514000 1 H1_0 H 0.1730516149 0.5072923967 -0.0792436188 H 0.0677642000 0 H2_0 H 0.2943738798 0.6126795224 -0.0344048678 H 0.0677642000 0 H3_0 H 0.0923046245 0.6056997598 0.0273011755 H 0.0677642000 0 H8_0 H 0.4080912369 0.5845358201 0.1747596222 H 0.1201610000 0 C3_0 C 0.4798070989 -0.0061289128 0.2051998160 C3 -0.3694294000 2 C7_0 C 0.2984643417 0.0723014228 0.0745863069 C3 -0.1393062000 2 N2_0 N 0.6103686972 0.4037498067 0.3676557457 N -0.4826460000 1 N1_0 N 0.5838333625 0.0013026449 0.2925162810 N 0.6580224000 2 C4_0 C 0.4498189861 -0.1155592065 0.1698023654 C3 -0.0094750000 2 C6_0 C 0.2686029006 -0.0358388168 0.0421301694 C3 -0.1201610000 2 H7_0 H 0.2356263649 0.1425254652 0.0353551597 H 0.1201610000 0 O0_0 O 0.6232843988 0.0968429496 0.3246897156 O1 -0.3770620000 2 O1_0 O 0.6333358698 -0.0858805831 0.3360181829 O1 -0.3770620000 2 C5_0 C 0.3460855603 -0.1309948387 0.0885509280 C3 -0.1201610000 2 H4_0 H 0.5117454999 -0.1863623092 0.2087853429 H 0.1201610000 0 H6_0 H 0.1851864269 -0.0473587000 -0.0213082399 H 0.1201610000 0 H5_0 H 0.3235795887 -0.2154460983 0.0600846919 H 0.1201610000 0 O1_1 O 0.0966862491 0.2700827860 -0.1638804089 O1 -0.3770620000 2 N1_1 N 0.0477406054 0.1816308853 -0.2018118406 N 0.6580224000 2 O0_1 O 0.0916604310 0.0869744576 -0.1656813463 O1 -0.3770620000 2 C3_1 C -0.0609452016 0.1874676880 -0.2874541119 C3 -0.3694294000 2 C2_1 C -0.1097622615 0.0886788940 -0.3419373083 C3 0.4659746000 2 C4_1 C -0.1199939028 0.2966949992 -0.3160388689 C3 -0.0094750000 2 N0_1 N -0.0556041904 -0.0169593625 -0.3113779745 N -0.5066723000 2 C7_1 C -0.2140543886 0.1075500736 -0.4266272681 C3 -0.1393062000 2 C5_1 C -0.2254799384 0.3117142686 -0.3974801011 C3 -0.1201610000 2 H4_1 H -0.0805337080 0.3682755659 -0.2709919194 H 0.1201610000 0 C8_1 C -0.0837391090 -0.1228016632 -0.3488825144 C3 0.4517458000 2 H0_1 H 0.0172940732 -0.0125675321 -0.2470657170 H 0.3325750000 0 C6_1 C -0.2704164715 0.2157898921 -0.4533319345 C3 -0.1201610000 2 H7_1 H -0.2521386155 0.0367988028 -0.4735151830 H 0.1201610000 0 H5_1 H -0.2724712434 0.3961393663 -0.4192988421 H 0.1201610000 0 S0_1 S -0.1996830751 -0.1555401149 -0.4540661970 S2 -0.0456008000 3 C9_1 C -0.0184475325 -0.2224980760 -0.3047011065 C3 -0.4854364000 2 H6_1 H -0.3490114068 0.2257434352 -0.5198089610 H 0.1201610000 0 C11_1 C -0.1597449496 -0.3004345762 -0.4416820829 C3 0.0995224000 2 C0_1 C 0.0768851424 -0.2210666028 -0.2155135054 C2 0.5043514000 1 C10_1 C -0.0621786269 -0.3223624201 -0.3589614457 C3 -0.1193350000 2 C1_1 C -0.2287519760 -0.3802937002 -0.5177889038 C4 -0.1639421000 3 N2_1 N 0.1536472446 -0.2170055470 -0.1403065051 N -0.4826460000 1 H8_1 H -0.0191541380 -0.4072585747 -0.3369648660 H 0.1201610000 0 H1_1 H -0.1673379564 -0.4674312204 -0.5114527641 H 0.0677642000 0 H2_1 H -0.3673979684 -0.3792671350 -0.5045795598 H 0.0677642000 0 H3_1 H -0.2054132342 -0.3598834546 -0.5980333333 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_356 _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 41.7375092706 _cell_length_b 3.8778624092 _cell_length_c 14.5668010330 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0597489418 0.1588796206 0.0366761184 S2 -0.0456008000 3 C8_0 C 0.0562896232 0.0618277859 -0.0784776094 C3 0.4517458000 2 C11_0 C 0.0985340477 0.3143628421 0.0242957296 C3 0.0995224000 2 N0_0 N 0.0303956847 -0.0849625590 -0.1214145988 N -0.5066723000 2 C9_0 C 0.0845305303 0.1543187260 -0.1248675426 C3 -0.4854364000 2 C1_0 C 0.1160568733 0.4432985418 0.1067891563 C4 -0.1639421000 3 C10_0 C 0.1083138997 0.2962544931 -0.0652841693 C3 -0.1193350000 2 C2_0 C 0.0012777657 -0.1925690239 -0.0882047594 C3 0.4659746000 2 H0_0 H 0.0326435953 -0.1362119560 -0.1909759742 H 0.3325750000 0 C0_0 C 0.0882149174 0.1060463986 -0.2201693811 C2 0.5043514000 1 H1_0 H 0.1211873091 0.2359168134 0.1563005509 H 0.0677642000 0 H2_0 H 0.1022066019 0.6414532150 0.1434247120 H 0.0677642000 0 H3_0 H 0.1390202643 0.5546964666 0.0855506421 H 0.0677642000 0 H8_0 H 0.1315905291 0.3816104863 -0.0903472875 H 0.1201610000 0 C3_0 C -0.0213125972 -0.3590931601 -0.1478626728 C3 -0.3694294000 2 C7_0 C -0.0081853585 -0.1493672316 0.0041462870 C3 -0.1393062000 2 N2_0 N 0.0902283918 0.0624183350 -0.2994889785 N -0.4826460000 1 N1_0 N -0.0144237127 -0.4358373914 -0.2421759377 N 0.6580224000 2 C4_0 C -0.0514395367 -0.4645166288 -0.1150063297 C3 -0.0094750000 2 C6_0 C -0.0379389571 -0.2545797651 0.0350034496 C3 -0.1201610000 2 H7_0 H 0.0077373618 -0.0279649704 0.0534285482 H 0.1201610000 0 O0_0 O -0.0338748135 -0.6109895053 -0.2875702996 O1 -0.3770620000 2 O1_0 O 0.0114326685 -0.3268426850 -0.2773998199 O1 -0.3770620000 2 C5_0 C -0.0599784007 -0.4116322959 -0.0245745317 C3 -0.1201610000 2 H4_0 H -0.0673901248 -0.5910582286 -0.1634322260 H 0.1201610000 0 H6_0 H -0.0443591730 -0.2130262946 0.1065282427 H 0.1201610000 0 H5_0 H -0.0832808233 -0.4935531916 0.0010108125 H 0.1201610000 0 H4_1 H 0.1750240153 -0.0413058702 0.1206756344 H 0.1201610000 0 C4_1 C 0.1941616872 0.0296530841 0.0737503737 C3 -0.0094750000 2 C3_1 C 0.2214034107 0.1876292877 0.1122932110 C3 -0.3694294000 2 C5_1 C 0.1921515267 -0.0302294364 -0.0192657426 C3 -0.1201610000 2 N1_1 N 0.2207093266 0.2431705806 0.2091329039 N 0.6580224000 2 C2_1 C 0.2479679371 0.2878566176 0.0557216092 C3 0.4659746000 2 C6_1 C 0.2179404774 0.0675214873 -0.0755145357 C3 -0.1201610000 2 H5_1 H 0.1712744268 -0.1532147725 -0.0497078420 H 0.1201610000 0 O0_1 O 0.2444225926 0.3887431485 0.2477926553 O1 -0.3770620000 2 O1_1 O 0.1968177019 0.1497809891 0.2543214278 O1 -0.3770620000 2 N0_1 N 0.2746183698 0.4365373966 0.0940345436 N -0.5066723000 2 C7_1 C 0.2449805167 0.2216877378 -0.0392648474 C3 -0.1393062000 2 H6_1 H 0.2167521251 0.0209076985 -0.1490971198 H 0.1201610000 0 C8_1 C 0.3023690825 0.5604168349 0.0553807620 C3 0.4517458000 2 H0_1 H 0.2725205834 0.4549330908 0.1647078758 H 0.3325750000 0 H7_1 H 0.2641408046 0.2900224883 -0.0863012334 H 0.1201610000 0 S0_1 S 0.3088397633 0.6415738206 -0.0594759915 S2 -0.0456008000 3 C9_1 C 0.3293882951 0.6560222224 0.1069302232 C3 -0.4854364000 2 C11_1 C 0.3472220161 0.7976206376 -0.0401965069 C3 0.0995224000 2 C0_1 C 0.3310101053 0.6156415730 0.2030846980 C2 0.5043514000 1 C10_1 C 0.3546543763 0.7911984967 0.0513674784 C3 -0.1193350000 2 C1_1 C 0.3671813858 0.9123472341 -0.1195900636 C4 -0.1639421000 3 N2_1 N 0.3318197198 0.5789776383 0.2828587568 N -0.4826460000 1 H8_1 H 0.3772085428 0.8805676795 0.0806063704 H 0.1201610000 0 H1_1 H 0.3897229441 1.0227937895 -0.0944284260 H 0.0677642000 0 H2_1 H 0.3729721210 0.6963564106 -0.1657997345 H 0.0677642000 0 H3_1 H 0.3547233542 1.1072826701 -0.1610844457 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_357 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8484180583 _cell_length_b 36.6835574953 _cell_length_c 8.2628538510 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.6086093339 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1535992657 0.6370670474 0.9524449609 S2 -0.0456008000 3 C8_0 C -0.2993297560 0.6487548358 1.1422226536 C3 0.4517458000 2 C11_0 C -0.0580309592 0.6819145204 0.9026523973 C3 0.0995224000 2 N0_0 N -0.4030219882 0.6253029344 1.2628066951 N -0.5066723000 2 C9_0 C -0.2758842704 0.6865616880 1.1642477843 C3 -0.4854364000 2 C1_0 C 0.0746940444 0.6912505441 0.7392098847 C4 -0.1639421000 3 C10_0 C -0.1338481528 0.7048857460 1.0280690323 C3 -0.1193350000 2 C2_0 C -0.5224844233 0.5902806898 1.2566289444 C3 0.4659746000 2 H0_0 H -0.3938453711 0.6350347313 1.3803188784 H 0.3325750000 0 C0_0 C -0.4030715836 0.7040708345 1.3033981732 C2 0.5043514000 1 H1_0 H -0.1392744138 0.6951720303 0.6515421950 H 0.0677642000 0 H2_0 H 0.2451997206 0.6699857950 0.6910512332 H 0.0677642000 0 H3_0 H 0.2220748994 0.7167948286 0.7455533575 H 0.0677642000 0 H8_0 H -0.0969030783 0.7342291255 1.0223774125 H 0.1201610000 0 C3_0 C -0.6019126206 0.5708074504 1.4025617403 C3 -0.3694294000 2 C7_0 C -0.5799462488 0.5715002841 1.1089288971 C3 -0.1393062000 2 N2_0 N -0.5191674055 0.7181725229 1.4179297210 N -0.4826460000 1 N1_0 N -0.5590132724 0.5864390757 1.5604210277 N 0.6580224000 2 C4_0 C -0.7246256477 0.5347133954 1.3959831619 C3 -0.0094750000 2 C6_0 C -0.7039059039 0.5361836167 1.1061290082 C3 -0.1201610000 2 H7_0 H -0.5338081711 0.5851964757 0.9943800648 H 0.1201610000 0 O0_0 O -0.4427031422 0.6187274602 1.5727407184 O1 -0.3770620000 2 O1_0 O -0.6341178286 0.5681322823 1.6826864925 O1 -0.3770620000 2 C5_0 C -0.7740398775 0.5171228158 1.2499632143 C3 -0.1201610000 2 H4_0 H -0.7747724100 0.5212925962 1.5106322365 H 0.1201610000 0 H6_0 H -0.7469307216 0.5232376444 0.9889085432 H 0.1201610000 0 H5_0 H -0.8646456719 0.4889816204 1.2469593265 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_358 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 25.0686596603 _cell_length_b 3.8695432388 _cell_length_c 30.7372078121 _cell_angle_alpha 90.0000000000 _cell_angle_beta 126.6626779164 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6510271725 0.5647120211 0.9910694804 S2 -0.0456008000 3 C8_0 C 0.6692756655 0.4481288977 1.0529360788 C3 0.4517458000 2 C11_0 C 0.5690570724 0.4250523706 0.9552513492 C3 0.0995224000 2 N0_0 N 0.7282470969 0.4896321869 1.1035198795 N -0.5066723000 2 C9_0 C 0.6130900527 0.3001064887 1.0453078763 C3 -0.4854364000 2 C1_0 C 0.5217452399 0.4612937610 0.8952305471 C4 -0.1639421000 3 C10_0 C 0.5567965017 0.2917539369 0.9896664441 C3 -0.1193350000 2 C2_0 C 0.7885316808 0.6222194241 1.1206778743 C3 0.4659746000 2 H0_0 H 0.7291352402 0.4088460004 1.1361709070 H 0.3325750000 0 C0_0 C 0.6137532238 0.1640641672 1.0881154886 C2 0.5043514000 1 H1_0 H 0.5418925767 0.3489179102 0.8750052756 H 0.0677642000 0 H2_0 H 0.5107339130 0.7343744253 0.8834274994 H 0.0677642000 0 H3_0 H 0.4749136977 0.3314172707 0.8807486657 H 0.0677642000 0 H8_0 H 0.5085648877 0.1890907913 0.9754690592 H 0.1201610000 0 C3_0 C 0.8426117783 0.6307986119 1.1775300694 C3 -0.3694294000 2 C7_0 C 0.8015776817 0.7533192875 1.0849249903 C3 -0.1393062000 2 N2_0 N 0.6145823782 0.0421590222 1.1234139824 N -0.4826460000 1 N1_0 N 0.8376598896 0.4900450618 1.2182135775 N 0.6580224000 2 C4_0 C 0.9046421314 0.7693718483 1.1958195709 C3 -0.0094750000 2 C6_0 C 0.8631687495 0.8861931692 1.1037623347 C3 -0.1201610000 2 H7_0 H 0.7628696099 0.7495597152 1.0413602626 H 0.1201610000 0 O0_0 O 0.8878554607 0.4881041307 1.2665363835 O1 -0.3770620000 2 O1_0 O 0.7828137839 0.3650265196 1.2043191081 O1 -0.3770620000 2 C5_0 C 0.9152598633 0.8965433745 1.1596251575 C3 -0.1201610000 2 H4_0 H 0.9436461568 0.7718735473 1.2393147721 H 0.1201610000 0 H6_0 H 0.8707838380 0.9799872537 1.0743661913 H 0.1201610000 0 H5_0 H 0.9636110073 1.0014941883 1.1742398606 H 0.1201610000 0 O0_1 O 0.6057394298 0.8845566698 0.8681859490 O1 -0.3770620000 2 N1_1 N 0.6571628570 0.8089742159 0.8725045162 N 0.6580224000 2 O1_1 O 0.7143067975 0.8848093924 0.9148660429 O1 -0.3770620000 2 C3_1 C 0.6512023501 0.6376508559 0.8284217158 C3 -0.3694294000 2 C2_1 C 0.7074488594 0.5641935868 0.8285436588 C3 0.4659746000 2 C4_1 C 0.5865392114 0.5532213425 0.7832517507 C3 -0.0094750000 2 N0_1 N 0.7700695189 0.6476205138 0.8728013945 N -0.5066723000 2 C7_1 C 0.6941586456 0.4085338825 0.7813589487 C3 -0.1393062000 2 C5_1 C 0.5755539272 0.4017242193 0.7379205304 C3 -0.1201610000 2 H4_1 H 0.5457220501 0.6122941051 0.7852915899 H 0.1201610000 0 C8_1 C 0.8311293992 0.6233203126 0.8829209400 C3 0.4517458000 2 H0_1 H 0.7690681449 0.7538195193 0.9033528632 H 0.3325750000 0 C6_1 C 0.6300065440 0.3304706026 0.7372210898 C3 -0.1201610000 2 H7_1 H 0.7347132264 0.3487231634 0.7789382682 H 0.1201610000 0 H5_1 H 0.5251026635 0.3420459852 0.7029618617 H 0.1201610000 0 S0_1 S 0.8491931628 0.4705892620 0.8402502900 S2 -0.0456008000 3 C9_1 C 0.8894968147 0.7335644897 0.9321923868 C3 -0.4854364000 2 H6_1 H 0.6223400521 0.2166637860 0.7014780360 H 0.1201610000 0 C11_1 C 0.9338836932 0.5489589005 0.8874802262 C3 0.0995224000 2 C0_1 C 0.8887913970 0.8810311425 0.9737190641 C2 0.5043514000 1 C10_1 C 0.9471920631 0.6888287086 0.9338958367 C3 -0.1193350000 2 C1_1 C 0.9817571748 0.4613302290 0.8754834129 C4 -0.1639421000 3 N2_1 N 0.8869459917 1.0092091429 1.0073362385 N -0.4826460000 1 H8_1 H 0.9970782551 0.7595789627 0.9683834492 H 0.1201610000 0 H1_1 H 0.9865871791 0.1803934923 0.8740463991 H 0.0677642000 0 H2_1 H 0.9656089892 0.5659696283 0.8361328873 H 0.0677642000 0 H3_1 H 1.0308903524 0.5656001902 0.9076980966 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 11.0575479389 _cell_length_b 8.1343048456 _cell_length_c 14.0342625749 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.4097785351 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2408191354 0.4543830020 0.9935318242 S2 -0.0456008000 3 C8_0 C -1.2861844148 0.6584823332 1.0080645888 C3 0.4517458000 2 C11_0 C -1.0917495656 0.4998256655 0.9080530976 C3 0.0995224000 2 N0_0 N -1.4008854032 0.7210653164 1.0665439837 N -0.5066723000 2 C9_0 C -1.1872734074 0.7585442355 0.9486131206 C3 -0.4854364000 2 C1_0 C -0.9978515399 0.3671745892 0.8632128235 C4 -0.1639421000 3 C10_0 C -1.0781441180 0.6657072083 0.8924266265 C3 -0.1193350000 2 C2_0 C -1.5074375679 0.6479784187 1.1307173285 C3 0.4659746000 2 H0_0 H -1.4116070205 0.8477394390 1.0657254105 H 0.3325750000 0 C0_0 C -1.1961504617 0.9310208362 0.9472092234 C2 0.5043514000 1 H1_0 H -1.0398988106 0.2708607436 0.8289244946 H 0.0677642000 0 H2_0 H -0.9646936057 0.3067941682 0.9205040264 H 0.0677642000 0 H3_0 H -0.9145542809 0.4198936635 0.8062190715 H 0.0677642000 0 H8_0 H -0.9926559601 0.7220297381 0.8417080615 H 0.1201610000 0 C3_0 C -1.6095494033 0.7473433732 1.1927113010 C3 -0.3694294000 2 C7_0 C -1.5240425068 0.4757346633 1.1405414126 C3 -0.1393062000 2 N2_0 N -1.2048816252 1.0746118736 0.9482138480 N -0.4826460000 1 N1_0 N -1.6084952844 0.9233083550 1.1879052385 N 0.6580224000 2 C4_0 C -1.7167535500 0.6746896905 1.2625718554 C3 -0.0094750000 2 C6_0 C -1.6321032746 0.4066650282 1.2079160957 C3 -0.1201610000 2 H7_0 H -1.4516065679 0.3936957330 1.0937676115 H 0.1201610000 0 O0_0 O -1.5186193303 0.9963537856 1.1224417751 O1 -0.3770620000 2 O1_0 O -1.6966421132 1.0020359339 1.2487608650 O1 -0.3770620000 2 C5_0 C -1.7289887596 0.5060290863 1.2705498076 C3 -0.1201610000 2 H4_0 H -1.7884413381 0.7567338436 1.3100170971 H 0.1201610000 0 H6_0 H -1.6410177968 0.2731268680 1.2118794119 H 0.1201610000 0 H5_0 H -1.8128143895 0.4510266009 1.3245604714 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_360 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.7427005804 _cell_length_b 3.8730859003 _cell_length_c 30.0647304529 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.9777238528 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4121397354 0.6103365322 -0.0499979497 S2 -0.0456008000 3 C8_0 C 0.4023895678 0.4922595992 -0.1005369515 C3 0.4517458000 2 C11_0 C 0.4528063533 0.4721623448 -0.0690309382 C3 0.0995224000 2 N0_0 N 0.3728617047 0.5356840022 -0.1121264458 N -0.5066723000 2 C9_0 C 0.4299200820 0.3439298145 -0.1308125453 C3 -0.4854364000 2 C1_0 C 0.4765227880 0.5044491555 -0.0393578904 C4 -0.1639421000 3 C10_0 C 0.4582996430 0.3374198523 -0.1122729976 C3 -0.1193350000 2 C2_0 C 0.3434388009 0.6767109934 -0.0890033947 C3 0.4659746000 2 H0_0 H 0.3718739328 0.4572491915 -0.1447951488 H 0.3325750000 0 C0_0 C 0.4286870355 0.2122281954 -0.1739659404 C2 0.5043514000 1 H1_0 H 0.5004241053 0.3934362855 -0.0569999945 H 0.0677642000 0 H2_0 H 0.4673959835 0.3693472917 -0.0066431390 H 0.0677642000 0 H3_0 H 0.4804385331 0.7750049066 -0.0310972395 H 0.0677642000 0 H8_0 H 0.4820140703 0.2352690184 -0.1308656786 H 0.1201610000 0 C3_0 C 0.3167487737 0.7058960799 -0.1112278811 C3 -0.3694294000 2 C7_0 C 0.3375421163 0.7995842052 -0.0434622625 C3 -0.1393062000 2 N2_0 N 0.4269288257 0.0988837644 -0.2094426924 N -0.4826460000 1 N1_0 N 0.3189278702 0.5846061029 -0.1569896817 N 0.6580224000 2 C4_0 C 0.2864750830 0.8513740693 -0.0881402207 C3 -0.0094750000 2 C6_0 C 0.3074491774 0.9414807421 -0.0213094356 C3 -0.1201610000 2 H7_0 H 0.3566903724 0.7807504363 -0.0246802045 H 0.1201610000 0 O0_0 O 0.3450304721 0.4343075024 -0.1787962892 O1 -0.3770620000 2 O1_0 O 0.2949466268 0.6256856076 -0.1744083407 O1 -0.3770620000 2 C5_0 C 0.2816247290 0.9670322033 -0.0436142411 C3 -0.1201610000 2 H4_0 H 0.2668446387 0.8701374964 -0.1059895818 H 0.1201610000 0 H6_0 H 0.3041503465 1.0343228027 0.0137349107 H 0.1201610000 0 H5_0 H 0.2577868700 1.0746629486 -0.0264335411 H 0.1201610000 0 N2_1 N 0.4259806763 0.9647210703 0.0415699657 N -0.4826460000 1 C0_1 C 0.4273670287 1.0869452877 0.0767176768 C2 0.5043514000 1 C9_1 C 0.4286715239 1.2272937414 0.1194098601 C3 -0.4854364000 2 C8_1 C 0.4013312645 1.3806624442 0.1494937746 C3 0.4517458000 2 C10_1 C 0.4572063120 1.2230620518 0.1376422340 C3 -0.1193350000 2 S0_1 S 0.4114273651 1.5034728551 0.1996425529 S2 -0.0456008000 3 N0_1 N 0.3717870010 1.4267890263 0.1380074532 N -0.5066723000 2 C11_1 C 0.4520037878 1.3631407848 0.1805612148 C3 0.0995224000 2 H8_1 H 0.4808045632 1.1181665296 0.1190528008 H 0.1201610000 0 C2_1 C 0.3426132520 1.5734071515 0.1610750453 C3 0.4659746000 2 H0_1 H 0.3706629843 1.3489027685 0.1053756537 H 0.3325750000 0 C1_1 C 0.4758275903 1.3984638399 0.2100373248 C4 -0.1639421000 3 C3_1 C 0.3157860007 1.6046271232 0.1391151616 C3 -0.3694294000 2 C7_1 C 0.3370142080 1.6977762977 0.2065020115 C3 -0.1393062000 2 H1_1 H 0.4666283399 1.2656661690 0.2429344807 H 0.0677642000 0 H2_1 H 0.4798665505 1.6697588506 0.2178334404 H 0.0677642000 0 H3_1 H 0.4996741856 1.2858542821 0.1924823680 H 0.0677642000 0 N1_1 N 0.3172030739 1.4684255602 0.0942658717 N 0.6580224000 2 C4_1 C 0.2860398030 1.7630383834 0.1618407284 C3 -0.0094750000 2 C6_1 C 0.3074442904 1.8519673840 0.2282750894 C3 -0.1201610000 2 H7_1 H 0.3558172928 1.6690439320 0.2257160034 H 0.1201610000 0 O0_1 O 0.3434740676 1.3242497463 0.0718888207 O1 -0.3770620000 2 O1_1 O 0.2923639978 1.4890338802 0.0782206468 O1 -0.3770620000 2 C5_1 C 0.2817697115 1.8884409087 0.2058640722 C3 -0.1201610000 2 H4_1 H 0.2663957135 1.7846177375 0.1440404386 H 0.1201610000 0 H6_1 H 0.3043255835 1.9440983413 0.2633081878 H 0.1201610000 0 H5_1 H 0.2586315205 2.0127873117 0.2227265822 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_361 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.7874982437 _cell_length_b 3.8501288624 _cell_length_c 15.1703589671 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.0465393697 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4556315002 0.0502310282 -0.1255473902 S2 -0.0456008000 3 C8_0 C -0.4508572830 -0.0703434727 -0.0222646462 C3 0.4517458000 2 C11_0 C -0.4761245113 -0.0762104355 -0.0988477341 C3 0.0995224000 2 N0_0 N -0.4361378564 -0.0120751791 0.0093533874 N -0.5066723000 2 C9_0 C -0.4647678665 -0.2075041331 0.0304505667 C3 -0.4854364000 2 C1_0 C -0.4879185217 -0.0459642174 -0.1650268052 C4 -0.1639421000 3 C10_0 C -0.4790313050 -0.2062914736 -0.0141843074 C3 -0.1193350000 2 C2_0 C -0.4207217182 0.0512225804 -0.0361205170 C3 0.4659746000 2 H0_0 H -0.4364454317 0.0140004645 0.0774351858 H 0.3325750000 0 C0_0 C -0.4643302442 -0.3370378504 0.1168885126 C2 0.5043514000 1 H1_0 H -0.4832129953 -0.1834288292 -0.2267782692 H 0.0677642000 0 H2_0 H -0.4899123543 0.2255571770 -0.1829867360 H 0.0677642000 0 H3_0 H -0.4998648170 -0.1582236591 -0.1372518007 H 0.0677642000 0 H8_0 H -0.4909979655 -0.3028195685 0.0159534084 H 0.1201610000 0 C3_0 C -0.4078654771 0.1854626067 0.0093706932 C3 -0.3694294000 2 C7_0 C -0.4166656986 -0.0137053648 -0.1281964411 C3 -0.1393062000 2 N2_0 N -0.4638013179 -0.4498061509 0.1881700020 N -0.4826460000 1 N1_0 N -0.4104329315 0.2686504239 0.1025725150 N 0.6580224000 2 C4_0 C -0.3920039762 0.2463075999 -0.0364085995 C3 -0.0094750000 2 C6_0 C -0.4009515700 0.0490099730 -0.1720252478 C3 -0.1201610000 2 H7_0 H -0.4258192670 -0.1256979908 -0.1655772733 H 0.1201610000 0 O0_0 O -0.3996340956 0.4370685313 0.1347925834 O1 -0.3770620000 2 O1_0 O -0.4235496914 0.1696575357 0.1499206009 O1 -0.3770620000 2 C5_0 C -0.3884521719 0.1802486484 -0.1264486065 C3 -0.1201610000 2 H4_0 H -0.3827016156 0.3418011419 0.0022148769 H 0.1201610000 0 H6_0 H -0.3983577689 -0.0122465789 -0.2426137430 H 0.1201610000 0 H5_0 H -0.3760642857 0.2254925408 -0.1612240300 H 0.1201610000 0 H1_1 H -0.3739323726 0.1505121629 -0.3736069479 H 0.0677642000 0 C1_1 C -0.3621252268 0.0325948021 -0.3632712357 C4 -0.1639421000 3 C11_1 C -0.3501433097 0.0656943426 -0.4463579094 C3 0.0995224000 2 H2_1 H -0.3643588128 -0.2397970538 -0.3438073735 H 0.0677642000 0 H3_1 H -0.3574332784 0.1647126046 -0.3076333157 H 0.0677642000 0 S0_1 S -0.3297305685 -0.0658336146 -0.4496009898 S2 -0.0456008000 3 C10_1 C -0.3527898404 0.1983726206 -0.5268178568 C3 -0.1193350000 2 C8_1 C -0.3246773447 0.0535294895 -0.5598272153 C3 0.4517458000 2 C9_1 C -0.3384657110 0.1970766575 -0.5921984668 C3 -0.4854364000 2 H8_1 H -0.3646737003 0.2952440481 -0.5401993211 H 0.1201610000 0 N0_1 N -0.3098066274 0.0107231419 -0.6126738585 N -0.5066723000 2 C0_1 C -0.3379373592 0.3306227655 -0.6789075585 C2 0.5043514000 1 C2_1 C -0.2951324207 -0.1283010873 -0.5957578532 C3 0.4659746000 2 H0_1 H -0.3093301467 0.0771999254 -0.6792661291 H 0.3325750000 0 N2_1 N -0.3373894422 0.4476889158 -0.7505862879 N -0.4826460000 1 C3_1 C -0.2819318470 -0.1807744854 -0.6673376765 C3 -0.3694294000 2 C7_1 C -0.2920950647 -0.2262779261 -0.5097706309 C3 -0.1393062000 2 N1_1 N -0.2830448429 -0.0800230554 -0.7573042303 N 0.6580224000 2 C4_1 C -0.2669587571 -0.3315144559 -0.6514408620 C3 -0.0094750000 2 C6_1 C -0.2772321593 -0.3733127363 -0.4956737348 C3 -0.1201610000 2 H7_1 H -0.3013033627 -0.1792204802 -0.4521420514 H 0.1201610000 0 O0_1 O -0.2712702435 -0.1442925933 -0.8165633418 O1 -0.3770620000 2 O1_1 O -0.2958525437 0.0760079820 -0.7750793032 O1 -0.3770620000 2 C5_1 C -0.2645585279 -0.4292398442 -0.5666887424 C3 -0.1201610000 2 H4_1 H -0.2573077444 -0.3674254835 -0.7075526833 H 0.1201610000 0 H6_1 H -0.2754795811 -0.4435997189 -0.4280634112 H 0.1201610000 0 H5_1 H -0.2528530942 -0.5443435061 -0.5559302785 H 0.1201610000 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 13.9592875084 _cell_length_b 8.0825912694 _cell_length_c 21.8450307332 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.4399685485 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8018375044 -0.0427150853 -0.9521948058 S2 -0.0456008000 3 C8_0 C 0.7983366418 0.1563598835 -0.9232508747 C3 0.4517458000 2 C11_0 C 0.8824216474 0.0095250096 -1.0240606139 C3 0.0995224000 2 N0_0 N 0.7430961029 0.2122611411 -0.8659062160 N -0.5066723000 2 C9_0 C 0.8593139189 0.2597479477 -0.9683899123 C3 -0.4854364000 2 C1_0 C 0.9151439039 -0.1192564785 -1.0738618375 C4 -0.1639421000 3 C10_0 C 0.9063866366 0.1738433570 -1.0251790980 C3 -0.1193350000 2 C2_0 C 0.6902101170 0.1299005767 -0.8134256888 C3 0.4659746000 2 H0_0 H 0.7390820352 0.3392449461 -0.8591486720 H 0.3325750000 0 C0_0 C 0.8727043901 0.4288366653 -0.9573015044 C2 0.5043514000 1 H1_0 H 0.9348149286 -0.2349731739 -1.0536197268 H 0.0677642000 0 H2_0 H 0.9794646080 -0.0744830075 -1.1099386726 H 0.0677642000 0 H3_0 H 0.8563950340 -0.1474426917 -1.0976862526 H 0.0677642000 0 H8_0 H 0.9586731887 0.2335160609 -1.0642877655 H 0.1201610000 0 C3_0 C 0.6366987648 0.2205535227 -0.7589905430 C3 -0.3694294000 2 C7_0 C 0.6852442353 -0.0445222174 -0.8089218335 C3 -0.1393062000 2 N2_0 N 0.8834848003 0.5689708147 -0.9469534754 N -0.4826460000 1 N1_0 N 0.6320488591 0.3974330094 -0.7574359417 N 0.6580224000 2 C4_0 C 0.5853253093 0.1377039357 -0.7038902184 C3 -0.0094750000 2 C6_0 C 0.6319809158 -0.1234695397 -0.7548085267 C3 -0.1201610000 2 H7_0 H 0.7255687088 -0.1202683876 -0.8480964560 H 0.1201610000 0 O0_0 O 0.5821458541 0.4685283817 -0.7091476814 O1 -0.3770620000 2 O1_0 O 0.6789010651 0.4793570028 -0.8050953219 O1 -0.3770620000 2 C5_0 C 0.5822340525 -0.0326241710 -0.7015021813 C3 -0.1201610000 2 H4_0 H 0.5488478416 0.2128643278 -0.6635429224 H 0.1201610000 0 H6_0 H 0.6298494141 -0.2582346884 -0.7539147899 H 0.1201610000 0 H5_0 H 0.5418500854 -0.0955695375 -0.6587544480 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_363 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.3298830983 _cell_length_b 8.1562233229 _cell_length_c 20.9928728075 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.9146939357 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3986728856 -0.2804516493 -0.5482151753 S2 -0.0456008000 3 C8_0 C -0.3837279501 -0.0761183481 -0.5305913723 C3 0.4517458000 2 C11_0 C -0.4210081700 -0.2369802638 -0.6255661746 C3 0.0995224000 2 N0_0 N -0.3625541477 -0.0111674792 -0.4743434157 N -0.5066723000 2 C9_0 C -0.3965444169 0.0223369514 -0.5834123292 C3 -0.4854364000 2 C1_0 C -0.4403571146 -0.3704930742 -0.6701363562 C4 -0.1639421000 3 C10_0 C -0.4178565735 -0.0715158803 -0.6366538253 C3 -0.1193350000 2 C2_0 C -0.3508880748 -0.0808539720 -0.4168735223 C3 0.4659746000 2 H0_0 H -0.3563097017 0.1155315124 -0.4726361258 H 0.3325750000 0 C0_0 C -0.3901742298 0.1944037613 -0.5821247971 C2 0.5043514000 1 H1_0 H -0.5061667566 -0.4359297024 -0.6519288157 H 0.0677642000 0 H2_0 H -0.3834525544 -0.4618929744 -0.6765989666 H 0.0677642000 0 H3_0 H -0.4456457037 -0.3177171644 -0.7174516639 H 0.0677642000 0 H8_0 H -0.4309797493 -0.0162657112 -0.6815623134 H 0.1201610000 0 C3_0 C -0.3343782310 0.0213288145 -0.3640988978 C3 -0.3694294000 2 C7_0 C -0.3537593132 -0.2520302950 -0.4056486354 C3 -0.1393062000 2 N2_0 N -0.3848271721 0.3374892519 -0.5794727353 N -0.4826460000 1 N1_0 N -0.3310661282 0.1963648769 -0.3680843143 N 0.6580224000 2 C4_0 C -0.3210834259 -0.0479906951 -0.3048477387 C3 -0.0094750000 2 C6_0 C -0.3407086745 -0.3174908950 -0.3468752022 C3 -0.1201610000 2 H7_0 H -0.3654509273 -0.3360081413 -0.4438418168 H 0.1201610000 0 O0_0 O -0.3407410913 0.2672269210 -0.4203478528 O1 -0.3770620000 2 O1_0 O -0.3191071252 0.2773001484 -0.3193854884 O1 -0.3770620000 2 C5_0 C -0.3244447574 -0.2155544669 -0.2957465235 C3 -0.1201610000 2 H4_0 H -0.3075952097 0.0348572568 -0.2667777110 H 0.1201610000 0 H6_0 H -0.3412063932 -0.4503949091 -0.3410733987 H 0.1201610000 0 H5_0 H -0.3128685879 -0.2668522584 -0.2497375141 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 40.9984010608 _cell_length_b 3.9024933128 _cell_length_c 15.0480422780 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.6921772026 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6599640511 0.1607484451 -0.3472011579 S2 -0.0456008000 3 C8_0 C -0.6509036648 0.2963058094 -0.2360443732 C3 0.4517458000 2 C11_0 C -0.7011227733 0.2905735557 -0.3601518040 C3 0.0995224000 2 N0_0 N -0.6215334057 0.2591174190 -0.1762378519 N -0.5066723000 2 C9_0 C -0.6790137075 0.4462535994 -0.2110435068 C3 -0.4854364000 2 C1_0 C -0.7244496269 0.2388481163 -0.4474893383 C4 -0.1639421000 3 C10_0 C -0.7073248298 0.4366392715 -0.2823380498 C3 -0.1193350000 2 C2_0 C -0.5919552712 0.1121599871 -0.1850290543 C3 0.4659746000 2 H0_0 H -0.6213186781 0.3352063907 -0.1100474138 H 0.3325750000 0 C0_0 C -0.6782845708 0.5953472908 -0.1255565598 C2 0.5043514000 1 H1_0 H -0.7488020465 0.3445773049 -0.4424493679 H 0.0677642000 0 H2_0 H -0.7275624926 -0.0346387639 -0.4640982464 H 0.0677642000 0 H3_0 H -0.7151580790 0.3634302229 -0.5033389920 H 0.0677642000 0 H8_0 H -0.7314899659 0.5375583786 -0.2758957269 H 0.1201610000 0 C3_0 C -0.5661808624 0.0696486191 -0.1070342604 C3 -0.3694294000 2 C7_0 C -0.5849986655 -0.0028420502 -0.2685925457 C3 -0.1393062000 2 N2_0 N -0.6769454223 0.7249439654 -0.0546887296 N -0.4826460000 1 N1_0 N -0.5689486754 0.1951473190 -0.0191118184 N 0.6580224000 2 C4_0 C -0.5361917588 -0.0922909896 -0.1144439448 C3 -0.0094750000 2 C6_0 C -0.5551817453 -0.1597853068 -0.2743629301 C3 -0.1201610000 2 H7_0 H -0.6027750551 0.0380792178 -0.3309036319 H 0.1201610000 0 O0_0 O -0.5452788122 0.1542564389 0.0452757518 O1 -0.3770620000 2 O1_0 O -0.5951368095 0.3501775108 -0.0084644118 O1 -0.3770620000 2 C5_0 C -0.5306169449 -0.2087334777 -0.1969222397 C3 -0.1201610000 2 H4_0 H -0.5174297521 -0.1227974664 -0.0537447553 H 0.1201610000 0 H6_0 H -0.5510102904 -0.2443028871 -0.3403727399 H 0.1201610000 0 H5_0 H -0.5072717499 -0.3344825811 -0.2012283875 H 0.1201610000 0 H4_1 H -0.7680979523 -0.0645304094 -0.2660003885 H 0.1201610000 0 C4_1 C -0.7867796261 -0.0557802341 -0.2233174814 C3 -0.0094750000 2 C3_1 C -0.8176220305 0.0906256241 -0.2604084128 C3 -0.3694294000 2 C5_1 C -0.7805959301 -0.1785331257 -0.1357939915 C3 -0.1201610000 2 N1_1 N -0.8214110171 0.2115199606 -0.3517866760 N 0.6580224000 2 C2_1 C -0.8433232049 0.1192427522 -0.2078046821 C3 0.4659746000 2 C6_1 C -0.8055290772 -0.1524649376 -0.0834025757 C3 -0.1201610000 2 H5_1 H -0.7566082344 -0.2915016056 -0.1077965935 H 0.1201610000 0 O0_1 O -0.8476228856 0.3700449461 -0.3871079529 O1 -0.3770620000 2 O1_1 O -0.7985957658 0.1609555355 -0.3947078580 O1 -0.3770620000 2 N0_1 N -0.8731669083 0.2624864999 -0.2455008880 N -0.5066723000 2 C7_1 C -0.8359727308 -0.0058106166 -0.1181826264 C3 -0.1393062000 2 H6_1 H -0.8011284526 -0.2461123887 -0.0139951117 H 0.1201610000 0 C8_1 C -0.9023909715 0.3010391686 -0.2148207719 C3 0.4517458000 2 H0_1 H -0.8730475698 0.3453182780 -0.3110488798 H 0.3325750000 0 H7_1 H -0.8540245256 0.0176174084 -0.0738944928 H 0.1201610000 0 S0_1 S -0.9113981592 0.1715184856 -0.1123011326 S2 -0.0456008000 3 C9_1 C -0.9303292523 0.4542298620 -0.2682040081 C3 -0.4854364000 2 C11_1 C -0.9523346343 0.3105600906 -0.1405127831 C3 0.0995224000 2 C0_1 C -0.9293049558 0.5970482564 -0.3534937699 C2 0.5043514000 1 C10_1 C -0.9584556297 0.4548452109 -0.2248541847 C3 -0.1193350000 2 C1_1 C -0.9756800988 0.2693071030 -0.0762764185 C4 -0.1639421000 3 N2_1 N -0.9273878422 0.7192477548 -0.4234943441 N -0.4826460000 1 H8_1 H -0.9823348588 0.5638656560 -0.2552273840 H 0.1201610000 0 H1_1 H -0.9803035152 -0.0016190485 -0.0632484319 H 0.0677642000 0 H2_1 H -0.9994793859 0.3913759611 -0.1044882220 H 0.0677642000 0 H3_1 H -0.9656430632 0.3889309476 -0.0108695692 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 8.8406482983 _cell_length_b 12.7823655306 _cell_length_c 21.7606982295 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.8142127530 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6890607832 0.7980750085 -0.3518690071 S2 -0.0456008000 3 C8_0 C -0.8054481552 0.6881679108 -0.3710047814 C3 0.4517458000 2 C11_0 C -0.5796533743 0.7461771683 -0.2798830420 C3 0.0995224000 2 N0_0 N -0.9252212288 0.6724453921 -0.4251970085 N -0.5066723000 2 C9_0 C -0.7604371381 0.6135420226 -0.3218878900 C3 -0.4854364000 2 C1_0 C -0.4496761203 0.8097127370 -0.2383546737 C4 -0.1639421000 3 C10_0 C -0.6311335922 0.6477875158 -0.2707927987 C3 -0.1193350000 2 C2_0 C -0.9843305213 0.7337710721 -0.4779078006 C3 0.4659746000 2 H0_0 H -0.9854377895 0.6020385713 -0.4290021254 H 0.3325750000 0 C0_0 C -0.8388559446 0.5169708329 -0.3238927829 C2 0.5043514000 1 H1_0 H -0.4202971821 0.8770416027 -0.2641786995 H 0.0677642000 0 H2_0 H -0.3421027049 0.7628812856 -0.2223071661 H 0.0677642000 0 H3_0 H -0.4805434635 0.8396949118 -0.1959223745 H 0.0677642000 0 H8_0 H -0.5787882669 0.6000873932 -0.2289357079 H 0.1201610000 0 C3_0 C -1.1176007408 0.6989134303 -0.5275449844 C3 -0.3694294000 2 C7_0 C -0.9204279419 0.8319419235 -0.4871704574 C3 -0.1393062000 2 N2_0 N -0.9071686178 0.4378436236 -0.3262240756 N -0.4826460000 1 N1_0 N -1.1946481782 0.6012737891 -0.5247300018 N 0.6580224000 2 C4_0 C -1.1798328413 0.7605510800 -0.5820610213 C3 -0.0094750000 2 C6_0 C -0.9823860023 0.8905140496 -0.5416387123 C3 -0.1201610000 2 H7_0 H -0.8180402123 0.8628415818 -0.4521014701 H 0.1201610000 0 O0_0 O -1.3158947631 0.5780503834 -0.5672783588 O1 -0.3770620000 2 O1_0 O -1.1380235088 0.5395408511 -0.4784173144 O1 -0.3770620000 2 C5_0 C -1.1134725069 0.8556256762 -0.5895781891 C3 -0.1201610000 2 H4_0 H -1.2805384676 0.7294527694 -0.6177423058 H 0.1201610000 0 H6_0 H -0.9268421780 0.9643471089 -0.5475597289 H 0.1201610000 0 H5_0 H -1.1605236597 0.9031029709 -0.6320312415 H 0.1201610000 0 O1_1 O -0.5124250777 1.0093490450 -0.3865674213 O1 -0.3770620000 2 N1_1 N -0.5378880225 1.0646145370 -0.4356651958 N 0.6580224000 2 O0_1 O -0.6466604969 1.0417550163 -0.4852382792 O1 -0.3770620000 2 C3_1 C -0.4440425330 1.1559139264 -0.4356528741 C3 -0.3694294000 2 C2_1 C -0.4781638483 1.2307398751 -0.4869163609 C3 0.4659746000 2 C4_1 C -0.3147980259 1.1697212417 -0.3818980478 C3 -0.0094750000 2 N0_1 N -0.6005188418 1.2135124388 -0.5402187550 N -0.5066723000 2 C7_1 C -0.3807426104 1.3201786445 -0.4785963685 C3 -0.1393062000 2 C5_1 C -0.2215477964 1.2576819833 -0.3758719090 C3 -0.1201610000 2 H4_1 H -0.2887342208 1.1077605720 -0.3464635441 H 0.1201610000 0 C8_1 C -0.6617930049 1.2719524301 -0.5941148597 C3 0.4517458000 2 H0_1 H -0.6535457599 1.1419277044 -0.5376250643 H 0.3325750000 0 C6_1 C -0.2566884529 1.3332684303 -0.4244024743 C3 -0.1201610000 2 H7_1 H -0.4000024032 1.3805300978 -0.5151739597 H 0.1201610000 0 H5_1 H -0.1196202483 1.2681206605 -0.3349719632 H 0.1201610000 0 S0_1 S -0.6065167549 1.3964981597 -0.6099080138 S2 -0.0456008000 3 C9_1 C -0.7862447060 1.2367758071 -0.6450585185 C3 -0.4854364000 2 H6_1 H -0.1838559342 1.4027870372 -0.4206048651 H 0.1201610000 0 C11_1 C -0.7468057322 1.4025104036 -0.6835128264 C3 0.0995224000 2 C0_1 C -0.8556246303 1.1374076114 -0.6462501429 C2 0.5043514000 1 C10_1 C -0.8331499504 1.3123097324 -0.6950398119 C3 -0.1193350000 2 C1_1 C -0.7563633612 1.4956274262 -0.7256472478 C4 -0.1639421000 3 N2_1 N -0.9133649285 1.0547096660 -0.6471300431 N -0.4826460000 1 H8_1 H -0.9272237476 1.2985554760 -0.7383600534 H 0.1201610000 0 H1_1 H -0.7539258826 1.5693219339 -0.6994659443 H 0.0677642000 0 H2_1 H -0.8663979570 1.4938867885 -0.7641218440 H 0.0677642000 0 H3_1 H -0.6576516038 1.4972513366 -0.7474361992 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_366 _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 8.2622518118 _cell_length_b 16.1818862342 _cell_length_c 8.9382119673 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.7910396837 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4332442661 0.3512505441 0.7312953311 S2 -0.0456008000 3 C8_0 C -0.6216938611 0.3143096515 0.7656860083 C3 0.4517458000 2 C11_0 C -0.3907947141 0.2651924673 0.6264230490 C3 0.0995224000 2 N0_0 N -0.7364302498 0.3557334255 0.8375831671 N -0.5066723000 2 C9_0 C -0.6489064589 0.2364590404 0.6984216102 C3 -0.4854364000 2 C1_0 C -0.2330729510 0.2597866563 0.5587322588 C4 -0.1639421000 3 C10_0 C -0.5168277056 0.2098149513 0.6186910813 C3 -0.1193350000 2 C2_0 C -0.7223388075 0.4218021926 0.9338686887 C3 0.4659746000 2 H0_0 H -0.8566544039 0.3383548924 0.8129371957 H 0.3325750000 0 C0_0 C -0.7896063519 0.1894282729 0.7140673306 C2 0.5043514000 1 H1_0 H -0.1529703171 0.3115003908 0.5947823016 H 0.0677642000 0 H2_0 H -0.2545265689 0.2609962127 0.4354651990 H 0.0677642000 0 H3_0 H -0.1676766471 0.2025524290 0.5920822951 H 0.0677642000 0 H8_0 H -0.5184130996 0.1513287931 0.5584804726 H 0.1201610000 0 C3_0 C -0.8648977892 0.4614806305 0.9789473083 C3 -0.3694294000 2 C7_0 C -0.5703144408 0.4529484308 0.9955339007 C3 -0.1393062000 2 N2_0 N -0.9058766237 0.1503249234 0.7305898494 N -0.4826460000 1 N1_0 N -1.0263569563 0.4369192133 0.9231201457 N 0.6580224000 2 C4_0 C -0.8517590051 0.5283762942 1.0798060107 C3 -0.0094750000 2 C6_0 C -0.5601821841 0.5187406766 1.0948006569 C3 -0.1201610000 2 H7_0 H -0.4587367524 0.4226149199 0.9705910121 H 0.1201610000 0 O0_0 O -1.0454940119 0.3762563149 0.8326893565 O1 -0.3770620000 2 O1_0 O -1.1452166692 0.4755690603 0.9628615400 O1 -0.3770620000 2 C5_0 C -0.7010221063 0.5575749075 1.1367316117 C3 -0.1201610000 2 H4_0 H -0.9626348426 0.5557470050 1.1138599581 H 0.1201610000 0 H6_0 H -0.4402688676 0.5389701492 1.1430834402 H 0.1201610000 0 H5_0 H -0.6920936696 0.6094784756 1.2145833326 H 0.1201610000 0 H6_1 H -0.5548637974 0.5276946589 0.6019164206 H 0.1201610000 0 C6_1 C -0.6871016249 0.5228280802 0.5839972081 C3 -0.1201610000 2 C5_1 C -0.7862412669 0.5744015498 0.6622868035 C3 -0.1201610000 2 C7_1 C -0.7543349561 0.4650828381 0.4816102702 C3 -0.1393062000 2 C4_1 C -0.9531802353 0.5681949011 0.6338336528 C3 -0.0094750000 2 H5_1 H -0.7326410925 0.6191983708 0.7437578677 H 0.1201610000 0 C2_1 C -0.9245408153 0.4557853262 0.4515308713 C3 0.4659746000 2 H7_1 H -0.6727037255 0.4276418361 0.4216385966 H 0.1201610000 0 C3_1 C -1.0238704657 0.5102932689 0.5299418692 C3 -0.3694294000 2 H4_1 H -1.0342956290 0.6078128858 0.6902636114 H 0.1201610000 0 N0_1 N -0.9954977826 0.3989106734 0.3520519307 N -0.5066723000 2 N1_1 N -1.1981141271 0.5099606527 0.5063612930 N 0.6580224000 2 C8_1 C -0.9323736442 0.3354533076 0.2745012960 C3 0.4517458000 2 H0_1 H -1.1210762069 0.4056402681 0.3391174359 H 0.3325750000 0 O0_1 O -1.2697768724 0.4607065789 0.4111390975 O1 -0.3770620000 2 O1_1 O -1.2765930324 0.5586944181 0.5796219682 O1 -0.3770620000 2 S0_1 S -0.7320749778 0.3032378211 0.2844981461 S2 -0.0456008000 3 C9_1 C -1.0297826968 0.2849613479 0.1741213229 C3 -0.4854364000 2 C11_1 C -0.7765417548 0.2230797047 0.1569019703 C3 0.0995224000 2 C0_1 C -1.1998056021 0.2937742871 0.1487990875 C2 0.5043514000 1 C10_1 C -0.9388565539 0.2220893006 0.1080620291 C3 -0.1193350000 2 C1_1 C -0.6471508432 0.1659753634 0.1148546183 C4 -0.1639421000 3 N2_1 N -1.3417603281 0.3003336338 0.1325858187 N -0.4826460000 1 H8_1 H -0.9932998541 0.1778440257 0.0263316728 H 0.1201610000 0 H1_1 H -0.7038727436 0.1166386327 0.0437469959 H 0.0677642000 0 H2_1 H -0.5827096190 0.1367701115 0.2146144291 H 0.0677642000 0 H3_1 H -0.5562499524 0.1983065740 0.0548919298 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_367 _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 3.8812986778 _cell_length_b 7.3300701842 _cell_length_c 82.0368362296 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8834504202 0.2516891646 0.0805566265 S2 -0.0456008000 3 C8_0 C 0.7370297209 0.0361848039 0.0755920209 C3 0.4517458000 2 C11_0 C 0.7632171818 0.2285772069 0.1008755826 C3 0.0995224000 2 N0_0 N 0.7557889808 -0.0493752867 0.0607721626 N -0.5066723000 2 C9_0 C 0.5911716617 -0.0485334766 0.0893058059 C3 -0.4854364000 2 C1_0 C 0.8261017325 0.3779020436 0.1128344691 C4 -0.1639421000 3 C10_0 C 0.6121060861 0.0626252852 0.1035376085 C3 -0.1193350000 2 C2_0 C 0.8875643284 0.0034599292 0.0460232493 C3 0.4659746000 2 H0_0 H 0.6588871478 -0.1813392765 0.0601987046 H 0.3325750000 0 C0_0 C 0.4331815107 -0.2211426819 0.0886528486 C2 0.5043514000 1 H1_0 H 0.7274975915 0.3375956265 0.1248491710 H 0.0677642000 0 H2_0 H 0.6979057867 0.5045146212 0.1090660581 H 0.0677642000 0 H3_0 H 1.1016626537 0.4092409145 0.1140010542 H 0.0677642000 0 H8_0 H 0.5171112089 0.0189070387 0.1153696002 H 0.1201610000 0 C3_0 C 0.8749528410 -0.1196708738 0.0324174697 C3 -0.3694294000 2 C7_0 C 1.0391052535 0.1760231228 0.0432387650 C3 -0.1393062000 2 N2_0 N 0.2957057008 -0.3632387257 0.0878794548 N -0.4826460000 1 N1_0 N 0.7177875136 -0.2965567788 0.0333431870 N 0.6580224000 2 C4_0 C 1.0109220836 -0.0687548952 0.0172096788 C3 -0.0094750000 2 C6_0 C 1.1730601277 0.2231300485 0.0281665205 C3 -0.1201610000 2 H7_0 H 1.0524750310 0.2758436995 0.0530224146 H 0.1201610000 0 O0_0 O 0.7048874888 -0.3937391324 0.0208724035 O1 -0.3770620000 2 O1_0 O 0.5903269516 -0.3510135890 0.0467295846 O1 -0.3770620000 2 C5_0 C 1.1602851658 0.1004132082 0.0150192459 C3 -0.1201610000 2 H4_0 H 0.9960223058 -0.1658282060 0.0072250962 H 0.1201610000 0 H6_0 H 1.2917421776 0.3569271172 0.0266718095 H 0.1201610000 0 H5_0 H 1.2673471139 0.1365604860 0.0031909445 H 0.1201610000 0 H8_1 H 1.2037909509 0.1244317468 0.1346243642 H 0.1201610000 0 C10_1 C 1.1151960031 0.0778631228 0.1464790798 C3 -0.1193350000 2 C9_1 C 1.1437085083 0.1855382971 0.1609309912 C3 -0.4854364000 2 C11_1 C 0.9711544799 -0.0901174314 0.1490683690 C3 0.0995224000 2 C0_1 C 1.3006940773 0.3586818966 0.1616208462 C2 0.5043514000 1 C8_1 C 1.0105907444 0.0963117688 0.1745988050 C3 0.4517458000 2 S0_1 S 0.8624349798 -0.1189481521 0.1694410012 S2 -0.0456008000 3 C1_1 C 0.9141491466 -0.2387639229 0.1369681955 C4 -0.1639421000 3 N2_1 N 1.4403390820 0.5002556051 0.1620883626 N -0.4826460000 1 N0_1 N 0.9670093946 0.1775987610 0.1895869837 N -0.5066723000 2 H1_1 H 0.6404466872 -0.2747472026 0.1359377029 H 0.0677642000 0 H2_1 H 1.0510797995 -0.3635309969 0.1405488562 H 0.0677642000 0 H3_1 H 1.0069101303 -0.1953913793 0.1249360395 H 0.0677642000 0 C2_1 C 0.9386436999 0.0945378849 0.2045488196 C3 0.4659746000 2 H0_1 H 0.9054054466 0.3145863347 0.1899295841 H 0.3325750000 0 C3_1 C 0.7895597068 0.1878130215 0.2181542157 C3 -0.3694294000 2 C7_1 C 1.0584202696 -0.0848638072 0.2072283112 C3 -0.1393062000 2 N1_1 N 0.6563534530 0.3698371338 0.2168453748 N 0.6580224000 2 C4_1 C 0.7594546932 0.1008543209 0.2333653855 C3 -0.0094750000 2 C6_1 C 1.0310464544 -0.1671197111 0.2223480661 C3 -0.1201610000 2 H7_1 H 1.1835809797 -0.1581502832 0.1973181992 H 0.1201610000 0 O0_1 O 0.7071359399 0.4599201024 0.2039241971 O1 -0.3770620000 2 O1_1 O 0.4903184065 0.4353627423 0.2285043374 O1 -0.3770620000 2 C5_1 C 0.8784460271 -0.0749175624 0.2355161728 C3 -0.1201610000 2 H4_1 H 0.6388703270 0.1754144624 0.2432969685 H 0.1201610000 0 H6_1 H 1.1361208283 -0.3038541668 0.2239317711 H 0.1201610000 0 H5_1 H 0.8543624571 -0.1395703207 0.2473953144 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_368 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 34.4138625758 _cell_length_b 4.2812025131 _cell_length_c 35.5285412674 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.7206669781 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3316678949 -0.2190833858 0.7720279114 S2 -0.0456008000 3 C8_0 C 0.3725221231 -0.0069258350 0.7684455788 C3 0.4517458000 2 C11_0 C 0.3036766651 -0.2722724327 0.7180263853 C3 0.0995224000 2 N0_0 N 0.4070319003 0.1113925429 0.8043991554 N -0.5066723000 2 C9_0 C 0.3644291460 0.0211479571 0.7264480701 C3 -0.4854364000 2 C1_0 C 0.2614514060 -0.4440060271 0.6987681176 C4 -0.1639421000 3 C10_0 C 0.3252441242 -0.1328990582 0.6980843836 C3 -0.1193350000 2 C2_0 C 0.4500321869 0.0343598962 0.8185710455 C3 0.4659746000 2 H0_0 H 0.4005881805 0.2445811657 0.8249715275 H 0.3325750000 0 C0_0 C 0.3916177705 0.1958417486 0.7141042098 C2 0.5043514000 1 H1_0 H 0.2520566837 -0.4883212326 0.6653898995 H 0.0677642000 0 H2_0 H 0.2351112785 -0.3091791916 0.7005090361 H 0.0677642000 0 H3_0 H 0.2635662822 -0.6700273389 0.7141976978 H 0.0677642000 0 H8_0 H 0.3129547986 -0.1369549763 0.6640370315 H 0.1201610000 0 C3_0 C 0.4831967581 0.1489447001 0.8577241872 C3 -0.3694294000 2 C7_0 C 0.4634974205 -0.1698889370 0.7953920752 C3 -0.1393062000 2 N2_0 N 0.4141543922 0.3446552391 0.7043452817 N -0.4826460000 1 N1_0 N 0.4741053660 0.3629413898 0.8836328297 N 0.6580224000 2 C4_0 C 0.5268546404 0.0553817108 0.8722438671 C3 -0.0094750000 2 C6_0 C 0.5065343243 -0.2554615748 0.8099159770 C3 -0.1201610000 2 H7_0 H 0.4392141509 -0.2654239060 0.7657668139 H 0.1201610000 0 O0_0 O 0.5040428945 0.4464283259 0.9182896540 O1 -0.3770620000 2 O1_0 O 0.4358316842 0.4667811818 0.8708369858 O1 -0.3770620000 2 C5_0 C 0.5386808632 -0.1435982362 0.8486816194 C3 -0.1201610000 2 H4_0 H 0.5505768168 0.1483201252 0.9023265162 H 0.1201610000 0 H6_0 H 0.5158982361 -0.4157076254 0.7915774317 H 0.1201610000 0 H5_0 H 0.5723584107 -0.2156810672 0.8596057088 H 0.1201610000 0 O0_1 O 0.3446416671 -0.7576122793 0.8476898740 O1 -0.3770620000 2 N1_1 N 0.3439296179 -0.6598311705 0.8803678982 N 0.6580224000 2 O1_1 O 0.3158697456 -0.4620059781 0.8787927993 O1 -0.3770620000 2 C3_1 C 0.3758984262 -0.7707891379 0.9206107823 C3 -0.3694294000 2 C2_1 C 0.3777485266 -0.6647718780 0.9596442556 C3 0.4659746000 2 C4_1 C 0.4065442206 -0.9851129833 0.9201167739 C3 -0.0094750000 2 N0_1 N 0.3467154475 -0.4626737223 0.9594967298 N -0.5066723000 2 C7_1 C 0.4125936296 -0.7771971515 0.9968841856 C3 -0.1393062000 2 C5_1 C 0.4398208520 -1.0939643507 0.9571851039 C3 -0.1201610000 2 H4_1 H 0.4033303206 -1.0654998189 0.8898641071 H 0.1201610000 0 C8_1 C 0.3382771921 -0.3521261605 0.9911676860 C3 0.4517458000 2 H0_1 H 0.3247580686 -0.4039555486 0.9288343326 H 0.3325750000 0 C6_1 C 0.4428120843 -0.9856201099 0.9956892229 C3 -0.1201610000 2 H7_1 H 0.4169935324 -0.6943869331 1.0274512281 H 0.1201610000 0 H5_1 H 0.4629562029 -1.2624197798 0.9559612481 H 0.1201610000 0 S0_1 S 0.3668408078 -0.4351413746 1.0443706232 S2 -0.0456008000 3 C9_1 C 0.3030752292 -0.1543946136 0.9842249267 C3 -0.4854364000 2 H6_1 H 0.4688858702 -1.0673894549 1.0253453676 H 0.1201610000 0 C11_1 C 0.3320432234 -0.2161725970 1.0573730606 C3 0.0995224000 2 C0_1 C 0.2747293606 -0.0313494289 0.9444416575 C2 0.5043514000 1 C10_1 C 0.3001304580 -0.0822219786 1.0221727017 C3 -0.1193350000 2 C1_1 C 0.3394155861 -0.1921155905 1.1019116117 C4 -0.1639421000 3 N2_1 N 0.2515102350 0.0800041266 0.9118477752 N -0.4826460000 1 H8_1 H 0.2751104036 0.0676419501 1.0231850115 H 0.1201610000 0 H1_1 H 0.3170403375 -0.0172980977 1.1038192170 H 0.0677642000 0 H2_1 H 0.3328310505 -0.4138194491 1.1135699340 H 0.0677642000 0 H3_1 H 0.3729323868 -0.1245584088 1.1234137283 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_369 _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 25.1729884972 _cell_length_b 3.8946238959 _cell_length_c 28.5540989934 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.1159882599 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3621961754 0.7851121266 0.0773275817 S2 -0.0456008000 3 C8_0 C -0.3554675078 0.8299973849 0.0143025645 C3 0.4517458000 2 C11_0 C -0.4381310473 0.6298768216 0.1089334578 C3 0.0995224000 2 N0_0 N -0.3028769037 0.9298679373 -0.0342672415 N -0.5066723000 2 C9_0 C -0.4110530788 0.7251429540 0.0182462340 C3 -0.4854364000 2 C1_0 C -0.4728871593 0.5394676099 0.1687494214 C4 -0.1639421000 3 C10_0 C -0.4574928804 0.6109744972 0.0723288868 C3 -0.1193350000 2 C2_0 C -0.2480873356 1.0750248426 -0.0443753360 C3 0.4659746000 2 H0_0 H -0.3013034491 0.8761021766 -0.0704775625 H 0.3325750000 0 C0_0 C -0.4187788343 0.7338427189 -0.0271536659 C2 0.5043514000 1 H1_0 H -0.4811789398 0.7654564848 0.1949100558 H 0.0677642000 0 H2_0 H -0.4470960214 0.3514724775 0.1779972075 H 0.0677642000 0 H3_0 H -0.5185745801 0.4320170069 0.1806013922 H 0.0677642000 0 H8_0 H -0.5031619269 0.5172476044 0.0824854327 H 0.1201610000 0 C3_0 C -0.1961788279 1.1176539256 -0.0998044887 C3 -0.3694294000 2 C7_0 C -0.2394180301 1.1882678934 -0.0018877145 C3 -0.1393062000 2 N2_0 N -0.4238167987 0.7434768310 -0.0656354841 N -0.4826460000 1 N1_0 N -0.1964629646 0.9902696228 -0.1467159917 N 0.6580224000 2 C4_0 C -0.1404596492 1.2741921686 -0.1104125515 C3 -0.0094750000 2 C6_0 C -0.1839673687 1.3365399322 -0.0131740883 C3 -0.1201610000 2 H7_0 H -0.2768666915 1.1645880102 0.0410540023 H 0.1201610000 0 O0_0 O -0.2463590209 0.8631023759 -0.1402664577 O1 -0.3770620000 2 O1_0 O -0.1471866923 1.0012489002 -0.1930095062 O1 -0.3770620000 2 C5_0 C -0.1339809030 1.3829896688 -0.0677198133 C3 -0.1201610000 2 H4_0 H -0.1031386720 1.3040670550 -0.1533497012 H 0.1201610000 0 H6_0 H -0.1793834370 1.4199014609 0.0208997627 H 0.1201610000 0 H5_0 H -0.0910705281 1.5040540077 -0.0756239522 H 0.1201610000 0 O1_1 O -0.3379376621 1.2712465791 0.1593398202 O1 -0.3770620000 2 N1_1 N -0.2963684931 1.0939291290 0.1590549193 N 0.6580224000 2 O0_1 O -0.2451633508 1.0314755659 0.1144195352 O1 -0.3770620000 2 C3_1 C -0.3063642736 0.9640485415 0.2099372496 C3 -0.3694294000 2 C2_1 C -0.2587018093 0.7871304431 0.2137478042 C3 0.4659746000 2 C4_1 C -0.3653785713 1.0276714400 0.2573422467 C3 -0.0094750000 2 N0_1 N -0.2020763679 0.7183764770 0.1669302862 N -0.5066723000 2 C7_1 C -0.2739938550 0.6914656376 0.2672718629 C3 -0.1393062000 2 C5_1 C -0.3786693788 0.9279955924 0.3087570244 C3 -0.1201610000 2 H4_1 H -0.3992498562 1.1631936513 0.2515628441 H 0.1201610000 0 C8_1 C -0.1483648158 0.5728290759 0.1592156697 C3 0.4517458000 2 H0_1 H -0.2006425493 0.8063218428 0.1319899826 H 0.3325750000 0 C6_1 C -0.3321777275 0.7603076529 0.3133216257 C3 -0.1201610000 2 H7_1 H -0.2402712337 0.5559334444 0.2732249660 H 0.1201610000 0 H5_1 H -0.4238771286 0.9829853379 0.3456439583 H 0.1201610000 0 S0_1 S -0.1366634213 0.4217003821 0.2098449197 S2 -0.0456008000 3 C9_1 C -0.0939883102 0.5285903347 0.1069513531 C3 -0.4854364000 2 H6_1 H -0.3421981392 0.6795019797 0.3537138947 H 0.1201610000 0 C11_1 C -0.0597475757 0.3048299106 0.1624301115 C3 0.0995224000 2 C0_1 C -0.0895430459 0.6389531553 0.0579752510 C2 0.5043514000 1 C10_1 C -0.0441213861 0.3756260681 0.1096549633 C3 -0.1193350000 2 C1_1 C -0.0199845196 0.1568044854 0.1818614275 C4 -0.1639421000 3 N2_1 N -0.0868959308 0.7374420237 0.0180271915 N -0.4826460000 1 H8_1 H 0.0013563763 0.3195647687 0.0729815219 H 0.1201610000 0 H1_1 H -0.0065102642 0.3523101796 0.2016003930 H 0.0677642000 0 H2_1 H 0.0229482502 0.0508658281 0.1465937125 H 0.0677642000 0 H3_1 H -0.0443203173 -0.0480273038 0.2123111754 H 0.0677642000 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 20.3962963022 _cell_length_b 8.5874015555 _cell_length_c 13.4366075639 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.8976264220 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5639486825 0.4120306204 0.3383046291 S2 -0.0456008000 3 C8_0 C -0.5808598007 0.6030824456 0.3672357608 C3 0.4517458000 2 C11_0 C -0.6465772836 0.3611309337 0.3218116928 C3 0.0995224000 2 N0_0 N -0.5359982250 0.7219503671 0.3824514618 N -0.5066723000 2 C9_0 C -0.6491365847 0.6241717008 0.3670113246 C3 -0.4854364000 2 C1_0 C -0.6666934626 0.1995774121 0.2927368343 C4 -0.1639421000 3 C10_0 C -0.6854623034 0.4856600496 0.3397692845 C3 -0.1193350000 2 C2_0 C -0.4684705535 0.7225529831 0.3918136698 C3 0.4659746000 2 H0_0 H -0.5546356872 0.8340264158 0.3839964953 H 0.3325750000 0 C0_0 C -0.6793452096 0.7643663849 0.3922739220 C2 0.5043514000 1 H1_0 H -0.6421268871 0.1591696582 0.2284269255 H 0.0677642000 0 H2_0 H -0.7201133142 0.1965951037 0.2724875355 H 0.0677642000 0 H3_0 H -0.6550352354 0.1166430479 0.3541873897 H 0.0677642000 0 H8_0 H -0.7389592989 0.4801600083 0.3334158846 H 0.1201610000 0 C3_0 C -0.4329700598 0.8673142887 0.3969204790 C3 -0.3694294000 2 C7_0 C -0.4302987134 0.5846442021 0.3978044212 C3 -0.1393062000 2 N2_0 N -0.7062755133 0.8781432625 0.4139158847 N -0.4826460000 1 N1_0 N -0.4651479132 1.0157262200 0.3914004164 N 0.6580224000 2 C4_0 C -0.3636158856 0.8690108232 0.4085735380 C3 -0.0094750000 2 C6_0 C -0.3621369182 0.5890542960 0.4069326466 C3 -0.1201610000 2 H7_0 H -0.4543769642 0.4716192828 0.3970431325 H 0.1201610000 0 O0_0 O -0.5278174979 1.0212837382 0.3822037520 O1 -0.3770620000 2 O1_0 O -0.4315642208 1.1373658444 0.3956289416 O1 -0.3770620000 2 C5_0 C -0.3282996687 0.7317306847 0.4125045404 C3 -0.1201610000 2 H4_0 H -0.3392112106 0.9815595669 0.4166188810 H 0.1201610000 0 H6_0 H -0.3342956116 0.4805117061 0.4110288396 H 0.1201610000 0 H5_0 H -0.2746990727 0.7333000620 0.4212960450 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_371 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9684034351 _cell_length_b 9.0207698103 _cell_length_c 37.6963487831 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.4403375064 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1245126312 0.5309004188 -0.2329230731 S2 -0.0456008000 3 C8_0 C -0.1489787317 0.7162963971 -0.2260756301 C3 0.4517458000 2 C11_0 C -0.1545772895 0.4796061433 -0.1909613077 C3 0.0995224000 2 N0_0 N -0.1346948187 0.8318672997 -0.2486685608 N -0.5066723000 2 C9_0 C -0.1802860412 0.7359167074 -0.1921270784 C3 -0.4854364000 2 C1_0 C -0.1469511352 0.3219081942 -0.1795037901 C4 -0.1639421000 3 C10_0 C -0.1830595953 0.6003215975 -0.1726481065 C3 -0.1193350000 2 C2_0 C -0.1065577997 0.8334023968 -0.2825663328 C3 0.4659746000 2 H0_0 H -0.1407422597 0.9381516841 -0.2387715554 H 0.3325750000 0 C0_0 C -0.2023615595 0.8747786680 -0.1779585275 C2 0.5043514000 1 H1_0 H -0.0734913006 0.2793529474 -0.1804351632 H 0.0677642000 0 H2_0 H -0.1941391638 0.2488750081 -0.1965746230 H 0.0677642000 0 H3_0 H -0.1672750116 0.3110432987 -0.1522567538 H 0.0677642000 0 H8_0 H -0.2062813383 0.5944173606 -0.1459151378 H 0.1201610000 0 C3_0 C -0.0841479327 0.9701651244 -0.2993914927 C3 -0.3694294000 2 C7_0 C -0.0994980115 0.7029513828 -0.3028313745 C3 -0.1393062000 2 N2_0 N -0.2196159295 0.9891112170 -0.1652776610 N -0.4826460000 1 N1_0 N -0.0940073111 1.1120140102 -0.2827946408 N 0.6580224000 2 C4_0 C -0.0523009546 0.9705171104 -0.3336665167 C3 -0.0094750000 2 C6_0 C -0.0690781304 0.7062505836 -0.3366632876 C3 -0.1201610000 2 H7_0 H -0.1216822383 0.5971661434 -0.2925582282 H 0.1201610000 0 O0_0 O -0.0776825739 1.2272240469 -0.2993576954 O1 -0.3770620000 2 O1_0 O -0.1200602812 1.1171880393 -0.2514766316 O1 -0.3770620000 2 C5_0 C -0.0435313098 0.8400324369 -0.3522458744 C3 -0.1201610000 2 H4_0 H -0.0349660667 1.0764675233 -0.3451569215 H 0.1201610000 0 H6_0 H -0.0662587142 0.6026896291 -0.3513661608 H 0.1201610000 0 H5_0 H -0.0183255341 0.8424168054 -0.3786708312 H 0.1201610000 0 H8_1 H -0.0549940708 0.4850911447 -0.1124045876 H 0.1201610000 0 C10_1 C -0.0053087569 0.5028971970 -0.0887864140 C3 -0.1193350000 2 C9_1 C -0.0223417162 0.6075583527 -0.0617243401 C3 -0.4854364000 2 C11_1 C 0.0790409996 0.4261950390 -0.0821291109 C3 0.0995224000 2 C0_1 C -0.1044702393 0.6982808710 -0.0617673484 C2 0.5043514000 1 C8_1 C 0.0519433867 0.6093665253 -0.0338532079 C3 0.4517458000 2 S0_1 S 0.1393103643 0.4807854610 -0.0416776313 S2 -0.0456008000 3 C1_1 C 0.1206794542 0.3139154603 -0.1053051333 C4 -0.1639421000 3 N2_1 N -0.1722688490 0.7742241261 -0.0609135602 N -0.4826460000 1 N0_1 N 0.0503925754 0.7032234607 -0.0053615390 N -0.5066723000 2 H1_1 H 0.1344025657 0.2072957220 -0.0917025871 H 0.0677642000 0 H2_1 H 0.1893967205 0.3519548060 -0.1139742717 H 0.0677642000 0 H3_1 H 0.0705462385 0.2960938405 -0.1291434629 H 0.0677642000 0 C2_1 C 0.1112474569 0.7223770391 0.0249040530 C3 0.4659746000 2 H0_1 H -0.0089502436 0.7726149938 -0.0053740714 H 0.3325750000 0 C3_1 C 0.0878773043 0.8281641721 0.0512372299 C3 -0.3694294000 2 C7_1 C 0.1974357076 0.6411861341 0.0323249760 C3 -0.1393062000 2 N1_1 N 0.0011621511 0.9140397751 0.0476684221 N 0.6580224000 2 C4_1 C 0.1488607652 0.8485422706 0.0826832587 C3 -0.0094750000 2 C6_1 C 0.2560171319 0.6618771187 0.0636631458 C3 -0.1201610000 2 H7_1 H 0.2189253687 0.5596690299 0.0133680464 H 0.1201610000 0 O0_1 O -0.0157074046 1.0015920650 0.0719880562 O1 -0.3770620000 2 O1_1 O -0.0579747046 0.8991402562 0.0202579581 O1 -0.3770620000 2 C5_1 C 0.2319748328 0.7660471654 0.0890879199 C3 -0.1201610000 2 H4_1 H 0.1293067584 0.9308589028 0.1017746202 H 0.1201610000 0 H6_1 H 0.3221639623 0.5973085107 0.0679964602 H 0.1201610000 0 H5_1 H 0.2785938184 0.7841818388 0.1135064997 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_372 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 16.8884462643 _cell_length_b 7.2970207158 _cell_length_c 19.7499816348 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.0130864854 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8182857413 0.4792817916 0.3227688207 S2 -0.0456008000 3 C8_0 C -0.9161200033 0.4532343120 0.3336362880 C3 0.4517458000 2 C11_0 C -0.8519761217 0.5170597231 0.2337046467 C3 0.0995224000 2 N0_0 N -0.9377158347 0.4024947324 0.3936319876 N -0.5066723000 2 C9_0 C -0.9729037917 0.4749043802 0.2692539931 C3 -0.4854364000 2 C1_0 C -0.7926476039 0.5654320946 0.1915877372 C4 -0.1639421000 3 C10_0 C -0.9352993400 0.5087495432 0.2130306517 C3 -0.1193350000 2 C2_0 C -0.8934558665 0.3980069966 0.4617161216 C3 0.4659746000 2 H0_0 H -0.9963013395 0.3530229485 0.3885263857 H 0.3325750000 0 C0_0 C -1.0577421107 0.4704170795 0.2628863454 C2 0.5043514000 1 H1_0 H -0.8222478201 0.5497317073 0.1360424082 H 0.0677642000 0 H2_0 H -0.7379555618 0.4783083875 0.2044079597 H 0.0677642000 0 H3_0 H -0.7740632276 0.7099711123 0.2000311260 H 0.0677642000 0 H8_0 H -0.9693755660 0.5285475884 0.1592679508 H 0.1201610000 0 C3_0 C -0.9273360435 0.3177372390 0.5148112367 C3 -0.3694294000 2 C7_0 C -0.8141754350 0.4718043503 0.4835650836 C3 -0.1393062000 2 N2_0 N -1.1279704852 0.4702164675 0.2593770930 N -0.4826460000 1 N1_0 N -1.0064048300 0.2342367616 0.4999064443 N 0.6580224000 2 C4_0 C -0.8832447058 0.3180362212 0.5850120514 C3 -0.0094750000 2 C6_0 C -0.7714100950 0.4680334679 0.5528237123 C3 -0.1201610000 2 H7_0 H -0.7854803423 0.5370245990 0.4461261657 H 0.1201610000 0 O0_0 O -1.0514722554 0.2415033395 0.4384049575 O1 -0.3770620000 2 O1_0 O -1.0299612890 0.1557116598 0.5476339444 O1 -0.3770620000 2 C5_0 C -0.8058877622 0.3922548552 0.6044138888 C3 -0.1201610000 2 H4_0 H -0.9121342728 0.2593330242 0.6235494128 H 0.1201610000 0 H6_0 H -0.7102289570 0.5266096457 0.5657959495 H 0.1201610000 0 H5_0 H -0.7732759369 0.3934408715 0.6592090094 H 0.1201610000 0 H8_1 H -0.6569710220 0.7088098141 0.2921378351 H 0.1201610000 0 C10_1 C -0.5961298443 0.7598656806 0.3158365184 C3 -0.1193350000 2 C9_1 C -0.5587768895 0.7421243287 0.3884914275 C3 -0.4854364000 2 C11_1 C -0.5490703018 0.8506886791 0.2792994885 C3 0.0995224000 2 C0_1 C -0.5953798202 0.6603721808 0.4378847848 C2 0.5043514000 1 C8_1 C -0.4808707161 0.8218650355 0.4074883802 C3 0.4517458000 2 S0_1 S -0.4560624690 0.9140199949 0.3345553652 S2 -0.0456008000 3 C1_1 C -0.5698141346 0.9042231861 0.2042240021 C4 -0.1639421000 3 N2_1 N -0.6244073524 0.5953155773 0.4804547852 N -0.4826460000 1 N0_1 N -0.4364384549 0.8266376697 0.4752420511 N -0.5066723000 2 H1_1 H -0.5207938520 0.8733206533 0.1782239877 H 0.0677642000 0 H2_1 H -0.5832562798 1.0517631769 0.1982869550 H 0.0677642000 0 H3_1 H -0.6245619076 0.8293006859 0.1767420779 H 0.0677642000 0 C2_1 C -0.3601851522 0.8903375891 0.5064126982 C3 0.4659746000 2 H0_1 H -0.4639798174 0.7697365077 0.5120049775 H 0.3325750000 0 C3_1 C -0.3301573305 0.8761651922 0.5807379410 C3 -0.3694294000 2 C7_1 C -0.3074725303 0.9709504919 0.4691965608 C3 -0.1393062000 2 N1_1 N -0.3757934963 0.7910971337 0.6247620038 N 0.6580224000 2 C4_1 C -0.2533072807 0.9466447557 0.6141416870 C3 -0.0094750000 2 C6_1 C -0.2314249338 1.0372735964 0.5031090411 C3 -0.1201610000 2 H7_1 H -0.3267366038 0.9809209899 0.4126620449 H 0.1201610000 0 O0_1 O -0.3434645744 0.7674937651 0.6879661767 O1 -0.3770620000 2 O1_1 O -0.4486614606 0.7406264506 0.5984431801 O1 -0.3770620000 2 C5_1 C -0.2041549149 1.0275012936 0.5760179566 C3 -0.1201610000 2 H4_1 H -0.2336829305 0.9376845086 0.6706929391 H 0.1201610000 0 H6_1 H -0.1920533103 1.0990371530 0.4730753431 H 0.1201610000 0 H5_1 H -0.1448262725 1.0828798754 0.6021567754 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_373 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.7432539791 _cell_length_b 3.8535766980 _cell_length_c 15.1931705606 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.8057387416 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4181589716 0.0614928537 -0.5481312822 S2 -0.0456008000 3 C8_0 C -0.4234253439 -0.0513971106 -0.6541928021 C3 0.4517458000 2 C11_0 C -0.3978291536 -0.0755656593 -0.5637408249 C3 0.0995224000 2 N0_0 N -0.4383843491 0.0153085387 -0.6924163310 N -0.5066723000 2 C9_0 C -0.4097310548 -0.1916075943 -0.6997225417 C3 -0.4854364000 2 C1_0 C -0.3858883399 -0.0611278904 -0.4903081635 C4 -0.1639421000 3 C10_0 C -0.3952638078 -0.2013329818 -0.6471589660 C3 -0.1193350000 2 C2_0 C -0.4535067852 0.0820080815 -0.6527475653 C3 0.4659746000 2 H0_0 H -0.4385328892 0.0494656873 -0.7598689560 H 0.3325750000 0 C0_0 C -0.4104355409 -0.3182389100 -0.7865379692 C2 0.5043514000 1 H1_0 H -0.3831299709 0.2067072497 -0.4707374536 H 0.0677642000 0 H2_0 H -0.3742340290 -0.1873445952 -0.5106453040 H 0.0677642000 0 H3_0 H -0.3909492371 -0.1948955628 -0.4318466126 H 0.0677642000 0 H8_0 H -0.3834954989 -0.3080796875 -0.6703232747 H 0.1201610000 0 C3_0 C -0.4667769244 0.2287494535 -0.7016178966 C3 -0.3694294000 2 C7_0 C -0.4567736089 0.0084052803 -0.5629805065 C3 -0.1393062000 2 N2_0 N -0.4109794587 -0.4304719336 -0.8580893282 N -0.4826460000 1 N1_0 N -0.4651289797 0.3123167513 -0.7935324767 N 0.6580224000 2 C4_0 C -0.4821363871 0.3003061529 -0.6604807790 C3 -0.0094750000 2 C6_0 C -0.4720495146 0.0779475763 -0.5239806086 C3 -0.1201610000 2 H7_0 H -0.4473540275 -0.1163255092 -0.5237249462 H 0.1201610000 0 O0_0 O -0.4522733529 0.2166095181 -0.8359012648 O1 -0.3770620000 2 O1_0 O -0.4764392840 0.4766416094 -0.8297468898 O1 -0.3770620000 2 C5_0 C -0.4848465725 0.2260568401 -0.5725575841 C3 -0.1201610000 2 H4_0 H -0.4918249048 0.4158837274 -0.6993268590 H 0.1201610000 0 H6_0 H -0.4739831011 0.0131520638 -0.4547933794 H 0.1201610000 0 H5_0 H -0.4968932896 0.2797555307 -0.5421941654 H 0.1201610000 0 H8_1 H -0.3655348809 0.1822467399 -0.6326271306 H 0.1201610000 0 C10_1 C -0.3537043519 0.2914306531 -0.6539724008 C3 -0.1193350000 2 C9_1 C -0.3395455405 0.3038840776 -0.5994055410 C3 -0.4854364000 2 C11_1 C -0.3508781684 0.4242807704 -0.7364382210 C3 0.0995224000 2 C0_1 C -0.3389157890 0.1733956720 -0.5130405304 C2 0.5043514000 1 C8_1 C -0.3257460245 0.4545703959 -0.6423208019 C3 0.4517458000 2 S0_1 S -0.3305549497 0.5681026669 -0.7487671499 S2 -0.0456008000 3 C1_1 C -0.3626297569 0.4484065392 -0.8105323972 C4 -0.1639421000 3 N2_1 N -0.3380154984 0.0606260160 -0.4416541205 N -0.4826460000 1 N0_1 N -0.3110437785 0.5049447416 -0.6007008687 N -0.5066723000 2 H1_1 H -0.3575370550 0.3191236643 -0.8695551026 H 0.0677642000 0 H2_1 H -0.3652121042 0.7187462267 -0.8285532080 H 0.0677642000 0 H3_1 H -0.3743823312 0.3230381600 -0.7915463839 H 0.0677642000 0 C2_1 C -0.2963220149 0.6487725206 -0.6284073270 C3 0.4659746000 2 H0_1 H -0.3106928680 0.4344414425 -0.5348044139 H 0.3325750000 0 C3_1 C -0.2831672054 0.6931571046 -0.5672385528 C3 -0.3694294000 2 C7_1 C -0.2931578289 0.7583788706 -0.7159067903 C3 -0.1393062000 2 N1_1 N -0.2842800761 0.5738692127 -0.4777818654 N 0.6580224000 2 C4_1 C -0.2681729168 0.8499495293 -0.5938742164 C3 -0.0094750000 2 C6_1 C -0.2782379950 0.9100259944 -0.7408227180 C3 -0.1201610000 2 H7_1 H -0.3023494041 0.7186169629 -0.7662175690 H 0.1201610000 0 O0_1 O -0.2722415979 0.6162160635 -0.4287455800 O1 -0.3770620000 2 O1_1 O -0.2973557989 0.4230163592 -0.4503401256 O1 -0.3770620000 2 C5_1 C -0.2656553212 0.9595262427 -0.6796022338 C3 -0.1201610000 2 H4_1 H -0.2585606294 0.8812016455 -0.5455488152 H 0.1201610000 0 H6_1 H -0.2763835585 0.9905131713 -0.8090888466 H 0.1201610000 0 H5_1 H -0.2539719783 1.0812237552 -0.6989087747 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_374 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 47.3098681655 _cell_length_b 3.9120247678 _cell_length_c 40.7405497893 _cell_angle_alpha 90.0000000000 _cell_angle_beta 141.0784955830 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2810442588 0.8794803935 -0.6208759606 S2 -0.0456008000 3 C8_0 C -0.2249783651 0.7726329446 -0.5744944938 C3 0.4517458000 2 C11_0 C -0.2835398853 0.7207450081 -0.5832765875 C3 0.0995224000 2 N0_0 N -0.1977713392 0.8311879233 -0.5764781867 N -0.5066723000 2 C9_0 C -0.2091853453 0.6110369499 -0.5316606544 C3 -0.4854364000 2 C1_0 C -0.3260616126 0.7362218452 -0.6023291574 C4 -0.1639421000 3 C10_0 C -0.2429629109 0.5863427767 -0.5373857313 C3 -0.1193350000 2 C2_0 C -0.2055113087 0.9842673558 -0.6131948574 C3 0.4659746000 2 H0_0 H -0.1647109000 0.7477042155 -0.5447604343 H 0.3325750000 0 C0_0 C -0.1652739052 0.4797368607 -0.4894641090 C2 0.5043514000 1 H1_0 H -0.3207698248 0.6146606229 -0.5735635123 H 0.0677642000 0 H2_0 H -0.3535421755 0.6036014817 -0.6398978648 H 0.0677642000 0 H3_0 H -0.3372214221 1.0004788687 -0.6082890100 H 0.0677642000 0 H8_0 H -0.2370898447 0.4686509925 -0.5082706627 H 0.1201610000 0 C3_0 C -0.1699368469 1.0059941386 -0.6048151812 C3 -0.3694294000 2 C7_0 C -0.2474040231 1.1268368521 -0.6600881490 C3 -0.1393062000 2 N2_0 N -0.1287999678 0.3664361644 -0.4554219166 N -0.4826460000 1 N1_0 N -0.1258085540 0.8692259802 -0.5593244551 N 0.6580224000 2 C4_0 C -0.1773777453 1.1586841511 -0.6422796736 C3 -0.0094750000 2 C6_0 C -0.2538240413 1.2802134921 -0.6961694751 C3 -0.1201610000 2 H7_0 H -0.2756597256 1.1187096597 -0.6686911503 H 0.1201610000 0 O0_0 O -0.1171480088 0.7209221196 -0.5245480051 O1 -0.3770620000 2 O1_0 O -0.0966709109 0.8959903772 -0.5549086244 O1 -0.3770620000 2 C5_0 C -0.2187993384 1.2951918242 -0.6876310207 C3 -0.1201610000 2 H4_0 H -0.1496761300 1.1661265460 -0.6346343018 H 0.1201610000 0 H6_0 H -0.2865664814 1.3909960859 -0.7313582842 H 0.1201610000 0 H5_0 H -0.2237954242 1.4141833885 -0.7160139823 H 0.1201610000 0 N2_1 N -0.3799164692 1.1897372275 -0.7085846139 N -0.4826460000 1 C0_1 C -0.4157903604 1.3113599210 -0.7434671760 C2 0.5043514000 1 C9_1 C -0.4591058380 1.4529444153 -0.7856138654 C3 -0.4854364000 2 C8_1 C -0.4744027356 1.6193146598 -0.8278521207 C3 0.4517458000 2 C10_1 C -0.4924183415 1.4436722818 -0.7905277651 C3 -0.1193350000 2 S0_1 S -0.5295494074 1.7492979702 -0.8727307558 S2 -0.0456008000 3 N0_1 N -0.4469827476 1.6772540863 -0.8295316740 N -0.5066723000 2 C11_1 C -0.5321012749 1.5960132563 -0.8350107048 C3 0.0995224000 2 H8_1 H -0.4867119156 1.3203234066 -0.7618502923 H 0.1201610000 0 C2_1 C -0.4544901143 1.8354786226 -0.8657974068 C3 0.4659746000 2 H0_1 H -0.4134055388 1.6089807790 -0.7966364343 H 0.3325750000 0 C1_1 C -0.5737084854 1.6370564763 -0.8525822435 C4 -0.1639421000 3 C3_1 C -0.4175735658 1.8983065621 -0.8543450743 C3 -0.3694294000 2 C7_1 C -0.4975609456 1.9415999598 -0.9152921284 C3 -0.1393062000 2 H1_1 H -0.6023899525 1.5083241185 -0.8901684628 H 0.0677642000 0 H2_1 H -0.5828433690 1.9072564874 -0.8578757373 H 0.0677642000 0 H3_1 H -0.5684182905 1.5270339197 -0.8233298417 H 0.0677642000 0 N1_1 N -0.3725434809 1.7871462870 -0.8068237105 N 0.6580224000 2 C4_1 C -0.4244817695 2.0673755964 -0.8906138151 C3 -0.0094750000 2 C6_1 C -0.5035892752 2.1063540210 -0.9504873891 C3 -0.1201610000 2 H7_1 H -0.5271904364 1.8865741097 -0.9273162002 H 0.1201610000 0 O0_1 O -0.3644301884 1.6222699102 -0.7733355563 O1 -0.3770620000 2 O1_1 O -0.3420786850 1.8503072571 -0.7994617178 O1 -0.3770620000 2 C5_1 C -0.4669364388 2.1730156491 -0.9381836927 C3 -0.1201610000 2 H4_1 H -0.3956317380 2.1120168924 -0.8803726267 H 0.1201610000 0 H6_1 H -0.5374904063 2.1816373054 -0.9883018519 H 0.1201610000 0 H5_1 H -0.4714918319 2.3030041790 -0.9656618127 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_375 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.0998453348 _cell_length_b 4.1511421596 _cell_length_c 36.4128482997 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.7385342665 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4214040218 -0.4798773460 0.9401527019 S2 -0.0456008000 3 C8_0 C 0.3827476533 -0.2666777333 0.8977988774 C3 0.4517458000 2 C11_0 C 0.4536649578 -0.5140546123 0.9176256318 C3 0.0995224000 2 N0_0 N 0.3468600955 -0.1560562635 0.8985427318 N -0.5066723000 2 C9_0 C 0.3948635288 -0.2233285688 0.8671765291 C3 -0.4854364000 2 C1_0 C 0.4959853123 -0.6775153511 0.9407027040 C4 -0.1639421000 3 C10_0 C 0.4351541464 -0.3678744292 0.8787402083 C3 -0.1193350000 2 C2_0 C 0.3051048304 -0.1963101564 0.8677653491 C3 0.4659746000 2 H0_0 H 0.3506481945 -0.0398319076 0.9251336946 H 0.3325750000 0 C0_0 C 0.3707420226 -0.0406964388 0.8300907991 C2 0.5043514000 1 H1_0 H 0.4957517170 -0.8798390870 0.9599817799 H 0.0677642000 0 H2_0 H 0.5211950543 -0.5091398997 0.9615973275 H 0.0677642000 0 H3_0 H 0.5047920236 -0.7710825579 0.9179099732 H 0.0677642000 0 H8_0 H 0.4501352496 -0.3606157842 0.8591635986 H 0.1201610000 0 C3_0 C 0.2707258134 -0.0589109265 0.8715219624 C3 -0.3694294000 2 C7_0 C 0.2938318621 -0.3806881738 0.8309948872 C3 -0.1393062000 2 N2_0 N 0.3506577708 0.1139612253 0.7996393748 N -0.4826460000 1 N1_0 N 0.2777720583 0.1394139223 0.9064750105 N 0.6580224000 2 C4_0 C 0.2280114951 -0.1083289664 0.8399420650 C3 -0.0094750000 2 C6_0 C 0.2517218459 -0.4217108068 0.8001021857 C3 -0.1201610000 2 H7_0 H 0.3188476945 -0.4955144431 0.8272561229 H 0.1201610000 0 O0_0 O 0.3156288438 0.1929904622 0.9355484975 O1 -0.3770620000 2 O1_0 O 0.2466219284 0.2594738741 0.9077025840 O1 -0.3770620000 2 C5_0 C 0.2182782051 -0.2856716283 0.8042692924 C3 -0.1201610000 2 H4_0 H 0.2033385195 0.0017770271 0.8446503448 H 0.1201610000 0 H6_0 H 0.2443377138 -0.5662703089 0.7722748791 H 0.1201610000 0 H5_0 H 0.1854596151 -0.3193704489 0.7791948760 H 0.1201610000 0 O1_1 O 0.4030182381 -1.0493257727 1.0027379490 O1 -0.3770620000 2 N1_1 N 0.4028811463 -0.9793420247 1.0358965575 N 0.6580224000 2 O0_1 O 0.4313886451 -0.7986811540 1.0635740636 O1 -0.3770620000 2 C3_1 C 0.3697259017 -1.1020778713 1.0429523741 C3 -0.3694294000 2 C2_1 C 0.3670133141 -1.0244086788 1.0799289988 C3 0.4659746000 2 C4_1 C 0.3389564262 -1.2988618895 1.0110872105 C3 -0.0094750000 2 N0_1 N 0.3979499742 -0.8383776645 1.1112504518 N -0.5066723000 2 C7_1 C 0.3314465306 -1.1470091180 1.0816936209 C3 -0.1393062000 2 C5_1 C 0.3049380879 -1.4186126984 1.0142038942 C3 -0.1201610000 2 H4_1 H 0.3425939428 -1.3571558945 0.9839844773 H 0.1201610000 0 C8_1 C 0.4048487842 -0.7495226272 1.1503158867 C3 0.4517458000 2 H0_1 H 0.4207792996 -0.7693548070 1.1033165135 H 0.3325750000 0 C6_1 C 0.3012672040 -1.3388441064 1.0497107371 C3 -0.1201610000 2 H7_1 H 0.3266575863 -1.0862690702 1.1080614631 H 0.1201610000 0 H5_1 H 0.2816095385 -1.5720107187 0.9891290293 H 0.1201610000 0 S0_1 S 0.3742857093 -0.8494814967 1.1731748489 S2 -0.0456008000 3 C9_1 C 0.4401188842 -0.5643871693 1.1787189555 C3 -0.4854364000 2 H6_1 H 0.2746370571 -1.4293087001 1.0528323527 H 0.1201610000 0 C11_1 C 0.4083855181 -0.6550299571 1.2204335349 C3 0.0995224000 2 C0_1 C 0.4705559070 -0.4425484976 1.1687914649 C2 0.5043514000 1 C10_1 C 0.4413992257 -0.5141850219 1.2181849085 C3 -0.1193350000 2 C1_1 C 0.4000243179 -0.6614833794 1.2565969375 C4 -0.1639421000 3 N2_1 N 0.4957020398 -0.3383897663 1.1604832870 N -0.4826460000 1 H8_1 H 0.4658329161 -0.3729940578 1.2439653217 H 0.1201610000 0 H1_1 H 0.4021773506 -0.9071189611 1.2687641527 H 0.0677642000 0 H2_1 H 0.3682935709 -0.5689907740 1.2482947930 H 0.0677642000 0 H3_1 H 0.4239993500 -0.5136207697 1.2824703148 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_376 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.8433775944 _cell_length_b 3.8794658230 _cell_length_c 15.1215988353 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.5943939821 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4127643009 0.1805271782 -0.1944792983 S2 -0.0456008000 3 C8_0 C -0.4026426084 0.2889403502 -0.3063974258 C3 0.4517458000 2 C11_0 C -0.4531593227 0.3313854546 -0.1875749010 C3 0.0995224000 2 N0_0 N -0.3730126124 0.2348965356 -0.3617325563 N -0.5066723000 2 C9_0 C -0.4299170692 0.4432623421 -0.3365966225 C3 -0.4854364000 2 C1_0 C -0.4768365576 0.3142309181 -0.1015427271 C4 -0.1639421000 3 C10_0 C -0.4583821124 0.4627953394 -0.2680632983 C3 -0.1193350000 2 C2_0 C -0.3440011532 0.0841140392 -0.3472867433 C3 0.4659746000 2 H0_0 H -0.3715068135 0.3128888902 -0.4279395256 H 0.3325750000 0 C0_0 C -0.4283351885 0.5721017438 -0.4241613616 C2 0.5043514000 1 H1_0 H -0.4664728713 0.4428084463 -0.0476021421 H 0.0677642000 0 H2_0 H -0.4825203737 0.0473091808 -0.0801078629 H 0.0677642000 0 H3_0 H -0.5001347412 0.4427266982 -0.1094718766 H 0.0677642000 0 H8_0 H -0.4817996791 0.5764426262 -0.2783450827 H 0.1201610000 0 C3_0 C -0.3168404831 0.0478103239 -0.4200302000 C3 -0.3694294000 2 C7_0 C -0.3389600970 -0.0412244062 -0.2628173906 C3 -0.1393062000 2 N2_0 N -0.4264345830 0.6842551414 -0.4967944490 N -0.4826460000 1 N1_0 N -0.3178965374 0.1773463937 -0.5084409679 N 0.6580224000 2 C4_0 C -0.2872484397 -0.1138223291 -0.4066818193 C3 -0.0094750000 2 C6_0 C -0.3096846418 -0.2023248633 -0.2514669941 C3 -0.1201610000 2 H7_0 H -0.3580707632 -0.0099896119 -0.2043039819 H 0.1201610000 0 O0_0 O -0.3436983295 0.3317917513 -0.5242191302 O1 -0.3770620000 2 O1_0 O -0.2932277629 0.1388354978 -0.5682521042 O1 -0.3770620000 2 C5_0 C -0.2836499293 -0.2432783486 -0.3237973215 C3 -0.1201610000 2 H4_0 H -0.2672473285 -0.1319597531 -0.4634136307 H 0.1201610000 0 H6_0 H -0.3070513328 -0.2974987130 -0.1851772209 H 0.1201610000 0 H5_0 H -0.2608100696 -0.3753801873 -0.3157631688 H 0.1201610000 0 H4_1 H -0.2382154033 0.0711186376 -0.2461974044 H 0.1201610000 0 C4_1 C -0.2175502330 0.0458970293 -0.2096374981 C3 -0.0094750000 2 C3_1 C -0.1864082202 0.1675689743 -0.2510359371 C3 -0.3694294000 2 C5_1 C -0.2217038638 -0.0994857922 -0.1252735256 C3 -0.1201610000 2 N1_1 N -0.1849233605 0.3145291917 -0.3387247287 N 0.6580224000 2 C2_1 C -0.1582131528 0.1502817071 -0.2056392979 C3 0.4659746000 2 C6_1 C -0.1943106420 -0.1214368009 -0.0802322730 C3 -0.1201610000 2 H5_1 H -0.2460308238 -0.1945976236 -0.0950691559 H 0.1201610000 0 O0_1 O -0.1577532165 0.4378029387 -0.3789045291 O1 -0.3770620000 2 O1_1 O -0.2105451622 0.3206411663 -0.3737602250 O1 -0.3770620000 2 N0_1 N -0.1281477803 0.2752763070 -0.2465726201 N -0.5066723000 2 C7_1 C -0.1634758189 0.0019344198 -0.1191079225 C3 -0.1393062000 2 H6_1 H -0.1970145406 -0.2320788994 -0.0132355588 H 0.1201610000 0 C8_1 C -0.0980909298 0.3058584390 -0.2181905454 C3 0.4517458000 2 H0_1 H -0.1295794602 0.3688345238 -0.3101734617 H 0.3325750000 0 H7_1 H -0.1431787674 -0.0174383440 -0.0809525252 H 0.1201610000 0 S0_1 S -0.0883205702 0.1873832410 -0.1154887450 S2 -0.0456008000 3 C9_1 C -0.0702272294 0.4489787772 -0.2725550961 C3 -0.4854364000 2 C11_1 C -0.0473417716 0.3210469231 -0.1443565649 C3 0.0995224000 2 C0_1 C -0.0714334329 0.5828555549 -0.3584623483 C2 0.5043514000 1 C10_1 C -0.0416735057 0.4536676389 -0.2293211781 C3 -0.1193350000 2 C1_1 C -0.0236309902 0.2882753204 -0.0796677978 C4 -0.1639421000 3 N2_1 N -0.0730498505 0.6986500832 -0.4292108512 N -0.4826460000 1 H8_1 H -0.0178147303 0.5572261306 -0.2603932273 H 0.1201610000 0 H1_1 H 0.0000439662 0.4103780305 -0.1077533297 H 0.0677642000 0 H2_1 H -0.0334772409 0.4142342859 -0.0158117256 H 0.0677642000 0 H3_1 H -0.0188143848 0.0176790384 -0.0647255817 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_377 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3037452998 _cell_length_b 3.8803856643 _cell_length_c 82.6021459628 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7041676400 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2915685946 0.3303414642 0.2058697021 S2 -0.0456008000 3 C8_0 C -0.5070427145 0.1779111457 0.2009701962 C3 0.4517458000 2 C11_0 C -0.3195798165 0.2253780863 0.2261588874 C3 0.0995224000 2 N0_0 N -0.5884615330 0.2122627663 0.1860535495 N -0.5066723000 2 C9_0 C -0.5960902823 0.0484402606 0.2146798893 C3 -0.4854364000 2 C1_0 C -0.1712316773 0.2898417647 0.2381037073 C4 -0.1639421000 3 C10_0 C -0.4877361255 0.0803145634 0.2289534639 C3 -0.1193350000 2 C2_0 C -0.5081408716 0.1952374349 0.1710023257 C3 0.4659746000 2 H0_0 H -0.7251617960 0.2789864404 0.1856204426 H 0.3325750000 0 C0_0 C -0.7690898949 -0.1115242469 0.2139628344 C2 0.5043514000 1 H1_0 H -0.2074629010 0.1722676108 0.2497790222 H 0.0677642000 0 H2_0 H -0.1486881673 0.5666969348 0.2399727295 H 0.0677642000 0 H3_0 H -0.0407421812 0.1804727592 0.2339488780 H 0.0677642000 0 H8_0 H -0.5320697719 -0.0100109074 0.2408015107 H 0.1201610000 0 C3_0 C -0.6036183466 0.3091134359 0.1568970881 C3 -0.3694294000 2 C7_0 C -0.3302512773 0.0606096577 0.1686841391 C3 -0.1393062000 2 N2_0 N -0.9106777263 -0.2523791334 0.2132809520 N -0.4826460000 1 N1_0 N -0.7832951898 0.4579596778 0.1577545852 N 0.6580224000 2 C4_0 C -0.5222192042 0.2843441065 0.1414916362 C3 -0.0094750000 2 C6_0 C -0.2525283874 0.0371916260 0.1534093585 C3 -0.1201610000 2 H7_0 H -0.2544198277 -0.0344395422 0.1790828405 H 0.1201610000 0 O0_0 O -0.8709053242 0.4511570012 0.1710012962 O1 -0.3770620000 2 O1_0 O -0.8490527531 0.5949714337 0.1454041370 O1 -0.3770620000 2 C5_0 C -0.3486629637 0.1486694152 0.1396731993 C3 -0.1201610000 2 H4_0 H -0.5998538750 0.3709843210 0.1310742441 H 0.1201610000 0 H6_0 H -0.1168423237 -0.0772165196 0.1521404507 H 0.1201610000 0 H5_0 H -0.2891764197 0.1238116313 0.1276209891 H 0.1201610000 0 H5_1 H -0.0686645584 0.5957596785 0.1211512777 H 0.1201610000 0 C5_1 C -0.0327647369 0.7032640888 0.1093864837 C3 -0.1201610000 2 C4_1 C 0.1369683232 0.8529985167 0.1071338215 C3 -0.0094750000 2 C6_1 C -0.1560330887 0.6906141876 0.0963903496 C3 -0.1201610000 2 C3_1 C 0.1878129166 0.9893232308 0.0919975951 C3 -0.3694294000 2 H4_1 H 0.2346588948 0.8683686879 0.1169895814 H 0.1201610000 0 C7_1 C -0.1089785228 0.8246528855 0.0813981714 C3 -0.1393062000 2 H6_1 H -0.2902716503 0.5718394061 0.0979388494 H 0.1201610000 0 N1_1 N 0.3651435097 1.1471619739 0.0909678890 N 0.6580224000 2 C2_1 C 0.0641378216 0.9763969272 0.0785478299 C3 0.4659746000 2 H7_1 H -0.2092609882 0.8113758538 0.0717338816 H 0.1201610000 0 O0_1 O 0.4194423109 1.2752165487 0.0776458424 O1 -0.3770620000 2 O1_1 O 0.4628896427 1.1600053155 0.1032919599 O1 -0.3770620000 2 N0_1 N 0.1170740092 1.1081729277 0.0638756669 N -0.5066723000 2 C8_1 C 0.0315973819 1.1260399521 0.0491765220 C3 0.4517458000 2 H0_1 H 0.2494117490 1.2057085240 0.0643948495 H 0.3325750000 0 S0_1 S -0.1841221216 0.9777706831 0.0442732737 S2 -0.0456008000 3 C9_1 C 0.1169851405 1.2722540300 0.0355435914 C3 -0.4854364000 2 C11_1 C -0.1601313687 1.0976354621 0.0240810350 C3 0.0995224000 2 C0_1 C 0.2898858118 1.4313241982 0.0361833600 C2 0.5043514000 1 C10_1 C 0.0061902906 1.2501492367 0.0214210095 C3 -0.1193350000 2 C1_1 C -0.3089238743 1.0332759560 0.0121841088 C4 -0.1639421000 3 N2_1 N 0.4322501441 1.5694857269 0.0369695377 N -0.4826460000 1 H8_1 H 0.0504144677 1.3453936316 0.0096648691 H 0.1201610000 0 H1_1 H -0.3393777810 0.7573335082 0.0110008232 H 0.0677642000 0 H2_1 H -0.2677867639 1.1327013143 0.0002651897 H 0.0677642000 0 H3_1 H -0.4366864899 1.1599903848 0.0159088417 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_378 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1296353421 _cell_length_b 21.3865682582 _cell_length_c 13.8342106146 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.4865649824 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1996615439 0.3417766002 0.7871211867 S2 -0.0456008000 3 C8_0 C -0.1020580782 0.3623132015 0.6754519567 C3 0.4517458000 2 C11_0 C -0.2611695417 0.2695606585 0.7458798499 C3 0.0995224000 2 N0_0 N -0.0190424065 0.4168349010 0.6530917628 N -0.5066723000 2 C9_0 C -0.1163651189 0.3137636440 0.6082036501 C3 -0.4854364000 2 C1_0 C -0.3598148713 0.2270789511 0.8144537947 C4 -0.1639421000 3 C10_0 C -0.2074692398 0.2614801842 0.6498393357 C3 -0.1193350000 2 C2_0 C 0.0106434097 0.4684806939 0.7073741649 C3 0.4659746000 2 H0_0 H 0.0366674363 0.4213234996 0.5827872793 H 0.3325750000 0 C0_0 C -0.0446090622 0.3165097685 0.5113848551 C2 0.5043514000 1 H1_0 H -0.4720810513 0.2502419278 0.8476318326 H 0.0677642000 0 H2_0 H -0.2880704757 0.2112445626 0.8733500622 H 0.0677642000 0 H3_0 H -0.3988741114 0.1859041375 0.7754233294 H 0.0677642000 0 H8_0 H -0.2315341298 0.2196518389 0.6085247199 H 0.1201610000 0 C3_0 C 0.1089797107 0.5189296582 0.6643971354 C3 -0.3694294000 2 C7_0 C -0.0512169990 0.4759303725 0.8057428582 C3 -0.1393062000 2 N2_0 N 0.0174484375 0.3188559157 0.4313727352 N -0.4826460000 1 N1_0 N 0.1834577105 0.5172761794 0.5664760504 N 0.6580224000 2 C4_0 C 0.1369926767 0.5732333686 0.7177452529 C3 -0.0094750000 2 C6_0 C -0.0203719560 0.5295415836 0.8570165953 C3 -0.1201610000 2 H7_0 H -0.1274907945 0.4399768327 0.8431531428 H 0.1201610000 0 O0_0 O 0.1588496506 0.4700608723 0.5139606709 O1 -0.3770620000 2 O1_0 O 0.2714767679 0.5615775571 0.5338408469 O1 -0.3770620000 2 C5_0 C 0.0729388974 0.5789721812 0.8132619210 C3 -0.1201610000 2 H4_0 H 0.2089513848 0.6101952173 0.6802731997 H 0.1201610000 0 H6_0 H -0.0730105707 0.5336818372 0.9320515760 H 0.1201610000 0 H5_0 H 0.0907061224 0.6214464908 0.8543366296 H 0.1201610000 0 O0_1 O -0.3850232544 0.3884130089 0.9926903344 O1 -0.3770620000 2 N1_1 N -0.3949052854 0.4364282948 1.0441083807 N 0.6580224000 2 O1_1 O -0.3178956150 0.4860104278 1.0170304010 O1 -0.3770620000 2 C3_1 C -0.4938062073 0.4356083160 1.1354351959 C3 -0.3694294000 2 C2_1 C -0.4952306349 0.4860310409 1.2040745173 C3 0.4659746000 2 C4_1 C -0.5900113094 0.3817731549 1.1554350071 C3 -0.0094750000 2 N0_1 N -0.4070376199 0.5394719049 1.1807809560 N -0.5066723000 2 C7_1 C -0.5895265997 0.4766024675 1.2941164204 C3 -0.1393062000 2 C5_1 C -0.6841957065 0.3751464753 1.2431892338 C3 -0.1201610000 2 H4_1 H -0.5887276295 0.3464493769 1.0990229310 H 0.1201610000 0 C8_1 C -0.3791978841 0.5920585723 1.2331181867 C3 0.4517458000 2 H0_1 H -0.3486656191 0.5371182565 1.1109030858 H 0.3325750000 0 C6_1 C -0.6804454355 0.4224744022 1.3129733842 C3 -0.1201610000 2 H7_1 H -0.5955655025 0.5122620333 1.3504345234 H 0.1201610000 0 H5_1 H -0.7620525680 0.3343352948 1.2587224873 H 0.1201610000 0 S0_1 S -0.4486004349 0.6065041491 1.3529576579 S2 -0.0456008000 3 C9_1 C -0.2822128234 0.6423843758 1.1950899432 C3 -0.4854364000 2 H6_1 H -0.7527996207 0.4178776245 1.3828398936 H 0.1201610000 0 C11_1 C -0.3498007591 0.6785954557 1.3535535443 C3 0.0995224000 2 C0_1 C -0.2061835980 0.6437071599 1.0991373013 C2 0.5043514000 1 C10_1 C -0.2666599769 0.6908245939 1.2648699015 C3 -0.1193350000 2 C1_1 C -0.3657266971 0.7174096534 1.4435558968 C4 -0.1639421000 3 N2_1 N -0.1428904774 0.6446984726 1.0193726276 N -0.4826460000 1 H8_1 H -0.1933186512 0.7327149969 1.2483665450 H 0.1201610000 0 H1_1 H -0.3438207226 0.6898687776 1.5081221371 H 0.0677642000 0 H2_1 H -0.2743822003 0.7553289825 1.4376168517 H 0.0677642000 0 H3_1 H -0.4897309000 0.7382587066 1.4563789305 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_379 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9143686167 _cell_length_b 20.9550007196 _cell_length_c 14.7844055726 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.9729508540 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4232080352 0.1479935126 0.7165029812 S2 -0.0456008000 3 C8_0 C 0.3527919289 0.1544607949 0.8284850355 C3 0.4517458000 2 C11_0 C 0.5694126702 0.0698037474 0.7313361819 C3 0.0995224000 2 N0_0 N 0.2249168202 0.2064467652 0.8687559777 N -0.5066723000 2 C9_0 C 0.4487551370 0.0975761656 0.8760397010 C3 -0.4854364000 2 C1_0 C 0.6613437465 0.0335676676 0.6515681036 C4 -0.1639421000 3 C10_0 C 0.5713707478 0.0500405292 0.8196964805 C3 -0.1193350000 2 C2_0 C 0.0922241019 0.2633451094 0.8332510389 C3 0.4659746000 2 H0_0 H 0.2079932269 0.2027009598 0.9378496632 H 0.3325750000 0 C0_0 C 0.4089602245 0.0888212666 0.9683590047 C2 0.5043514000 1 H1_0 H 0.8443350524 0.0600844348 0.6165097048 H 0.0677642000 0 H2_0 H 0.4314868891 0.0239299628 0.6001581956 H 0.0677642000 0 H3_0 H 0.7778144018 -0.0123188622 0.6749451483 H 0.0677642000 0 H8_0 H 0.6549612758 0.0030117648 0.8457783232 H 0.1201610000 0 C3_0 C -0.0437241063 0.3089308140 0.8908334730 C3 -0.3694294000 2 C7_0 C 0.0777846503 0.2803719320 0.7403054617 C3 -0.1393062000 2 N2_0 N 0.3680664665 0.0828632510 1.0447168774 N -0.4826460000 1 N1_0 N -0.0683463915 0.2963887881 0.9848288289 N 0.6580224000 2 C4_0 C -0.1726852133 0.3680929376 0.8557130856 C3 -0.0094750000 2 C6_0 C -0.0514174250 0.3386462452 0.7070995606 C3 -0.1201610000 2 H7_0 H 0.1670537511 0.2476688889 0.6920228063 H 0.1201610000 0 O0_0 O -0.2154335270 0.3359021892 1.0288648760 O1 -0.3770620000 2 O1_0 O 0.0569908445 0.2450216277 1.0213555615 O1 -0.3770620000 2 C5_0 C -0.1751005218 0.3833760480 0.7648876642 C3 -0.1201610000 2 H4_0 H -0.2740891284 0.4004326445 0.9025590054 H 0.1201610000 0 H6_0 H -0.0559661348 0.3497014515 0.6350146068 H 0.1201610000 0 H5_0 H -0.2785164322 0.4287818106 0.7373269050 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 8.2666664444 _cell_length_b 43.1207014306 _cell_length_c 7.3919429946 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.8253019527 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1384857481 0.5457669013 -0.6347006249 S2 -0.0456008000 3 C8_0 C -0.2973320071 0.5229154229 -0.4540739118 C3 0.4517458000 2 C11_0 C -0.2427478435 0.5800932865 -0.5213620517 C3 0.0995224000 2 N0_0 N -0.3048033539 0.4912045312 -0.4465397384 N -0.5066723000 2 C9_0 C -0.4268264012 0.5417722693 -0.3097831372 C3 -0.4854364000 2 C1_0 C -0.1683623986 0.6107344235 -0.6127127361 C4 -0.1639421000 3 C10_0 C -0.3932857050 0.5740517130 -0.3512315950 C3 -0.1193350000 2 C2_0 C -0.1933479709 0.4688931341 -0.5677692113 C3 0.4659746000 2 H0_0 H -0.4122642291 0.4813778765 -0.3279634984 H 0.3325750000 0 C0_0 C -0.5738804960 0.5298473746 -0.1435500633 C2 0.5043514000 1 H1_0 H -0.2297194860 0.6291488443 -0.5018773703 H 0.0677642000 0 H2_0 H -0.1963817499 0.6158038870 -0.7425269031 H 0.0677642000 0 H3_0 H -0.0230210850 0.6119927375 -0.6615591311 H 0.0677642000 0 H8_0 H -0.4805313710 0.5920904627 -0.2576294151 H 0.1201610000 0 C3_0 C -0.2395823077 0.4366820242 -0.5306654124 C3 -0.3694294000 2 C7_0 C -0.0301006239 0.4758651467 -0.7321102276 C3 -0.1393062000 2 N2_0 N -0.6969552274 0.5198837762 -0.0062491664 N -0.4826460000 1 N1_0 N -0.3973529106 0.4261078284 -0.3647030411 N 0.6580224000 2 C4_0 C -0.1282587928 0.4136887721 -0.6581183113 C3 -0.0094750000 2 C6_0 C 0.0790368667 0.4528332502 -0.8526386768 C3 -0.1201610000 2 H7_0 H 0.0166578510 0.4996358867 -0.7667129522 H 0.1201610000 0 O0_0 O -0.5035031117 0.4457769880 -0.2458522151 O1 -0.3770620000 2 O1_0 O -0.4277583842 0.3976928493 -0.3390401227 O1 -0.3770620000 2 C5_0 C 0.0300625103 0.4214334859 -0.8179223015 C3 -0.1201610000 2 H4_0 H -0.1705950729 0.3897057063 -0.6253104163 H 0.1201610000 0 H6_0 H 0.2051774396 0.4594139912 -0.9751491504 H 0.1201610000 0 H5_0 H 0.1168291414 0.4033554951 -0.9126565544 H 0.1201610000 0 H5_1 H 0.2463358076 0.6175125400 -1.0171928784 H 0.1201610000 0 C5_1 C 0.3028151705 0.6406832958 -1.0294344287 C3 -0.1201610000 2 C4_1 C 0.4726708313 0.6445620785 -1.0408641540 C3 -0.0094750000 2 C6_1 C 0.2024025374 0.6669674181 -1.0301262408 C3 -0.1201610000 2 C3_1 C 0.5467077539 0.6743529573 -1.0570778209 C3 -0.3694294000 2 H4_1 H 0.5524576104 0.6250100808 -1.0330386294 H 0.1201610000 0 C7_1 C 0.2717487545 0.6964827960 -1.0428810762 C3 -0.1393062000 2 H6_1 H 0.0673105976 0.6644407906 -1.0194069430 H 0.1201610000 0 N1_1 N 0.7221676290 0.6759805894 -1.0642929943 N 0.6580224000 2 C2_1 C 0.4459182011 0.7014785469 -1.0574828157 C3 0.4659746000 2 H7_1 H 0.1881951949 0.7160220094 -1.0413846160 H 0.1201610000 0 O0_1 O 0.8008193875 0.7019142168 -1.0897563979 O1 -0.3770620000 2 O1_1 O 0.7961299998 0.6516023364 -1.0454180609 O1 -0.3770620000 2 N0_1 N 0.5188513200 0.7303056577 -1.0695211859 N -0.5066723000 2 C8_1 C 0.4500017459 0.7595481470 -1.0596685272 C3 0.4517458000 2 H0_1 H 0.6499142205 0.7288836159 -1.0865910338 H 0.3325750000 0 S0_1 S 0.2354199514 0.7694719789 -1.0209351548 S2 -0.0456008000 3 C9_1 C 0.5529297633 0.7864138833 -1.0810264986 C3 -0.4854364000 2 C11_1 C 0.2815050388 0.8089218692 -1.0358812007 C3 0.0995224000 2 C0_1 C 0.7322507282 0.7850861392 -1.1087917299 C2 0.5043514000 1 C10_1 C 0.4549183028 0.8142202237 -1.0676599574 C3 -0.1193350000 2 C1_1 C 0.1393684767 0.8319464301 -1.0111356347 C4 -0.1639421000 3 N2_1 N 0.8802010380 0.7831648854 -1.1284856022 N -0.4826460000 1 H8_1 H 0.5117683445 0.8373528118 -1.0819074512 H 0.1201610000 0 H1_1 H 0.2022787387 0.8535164305 -1.0870417407 H 0.0677642000 0 H2_1 H 0.0570009407 0.8370346588 -0.8522166423 H 0.0677642000 0 H3_1 H 0.0498905921 0.8233658284 -1.0748532494 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_381 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2463359645 _cell_length_b 3.9460093077 _cell_length_c 81.9692011725 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.1023469794 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9477474293 0.8160283332 0.0807660141 S2 -0.0456008000 3 C8_0 C -0.7317762131 0.9697775319 0.0758270375 C3 0.4517458000 2 C11_0 C -0.9278334323 0.9426868590 0.1010084003 C3 0.0995224000 2 N0_0 N -0.6445922066 0.9514349394 0.0610369649 N -0.5066723000 2 C9_0 C -0.6492970835 1.1223538191 0.0894941113 C3 -0.4854364000 2 C1_0 C -1.0785309782 0.8757924492 0.1129210349 C4 -0.1639421000 3 C10_0 C -0.7628305716 1.1023797803 0.1036680021 C3 -0.1193350000 2 C2_0 C -0.6970965361 0.8185658083 0.0463017433 C3 0.4659746000 2 H0_0 H -0.5129239887 1.0543920892 0.0604077967 H 0.3325750000 0 C0_0 C -0.4766366286 1.2846556875 0.0887818840 C2 0.5043514000 1 H1_0 H -1.2086263025 0.9900368490 0.1087887302 H 0.0677642000 0 H2_0 H -1.0408111713 0.9844961456 0.1247841688 H 0.0677642000 0 H3_0 H -1.1035809224 0.6034145540 0.1144932852 H 0.0677642000 0 H8_0 H -0.7233349094 1.2089467610 0.1154038037 H 0.1201610000 0 C3_0 C -0.5748230477 0.8400927133 0.0325812790 C3 -0.3694294000 2 C7_0 C -0.8688088735 0.6576771162 0.0436184571 C3 -0.1393062000 2 N2_0 N -0.3341031924 1.4236881622 0.0878701886 N -0.4826460000 1 N1_0 N -0.3981321288 1.0035746205 0.0333635771 N 0.6580224000 2 C4_0 C -0.6266052915 0.7071186862 0.0173499917 C3 -0.0094750000 2 C6_0 C -0.9160058135 0.5245225325 0.0285421651 C3 -0.1201610000 2 H7_0 H -0.9678702986 0.6348872964 0.0535039999 H 0.1201610000 0 O0_0 O -0.3017199186 1.0215663021 0.0207894175 O1 -0.3770620000 2 O1_0 O -0.3432406813 1.1305670962 0.0467387609 O1 -0.3770620000 2 C5_0 C -0.7947090779 0.5484809745 0.0152346764 C3 -0.1201610000 2 H4_0 H -0.5303436124 0.7358405890 0.0073079733 H 0.1201610000 0 H6_0 H -1.0488477454 0.3976116176 0.0271829736 H 0.1201610000 0 H5_0 H -0.8310575736 0.4426902898 0.0033905950 H 0.1201610000 0 H4_1 H -0.7432128803 0.6615027481 0.1336240467 H 0.1201610000 0 C4_1 C -0.6412363659 0.6689750493 0.1433668848 C3 -0.0094750000 2 C3_1 C -0.6891873104 0.5240939193 0.1584438275 C3 -0.3694294000 2 C5_1 C -0.4705802166 0.8168986315 0.1411248352 C3 -0.1201610000 2 N1_1 N -0.8672680753 0.3665184093 0.1593357687 N 0.6580224000 2 C2_1 C -0.5620155824 0.5280059250 0.1718864420 C3 0.4659746000 2 C6_1 C -0.3439970432 0.8217957050 0.1541328637 C3 -0.1201610000 2 H5_1 H -0.4349454726 0.9284084314 0.1294018297 H 0.1201610000 0 O0_1 O -0.9673176580 0.3611797304 0.1469405278 O1 -0.3770620000 2 O1_1 O -0.9195332907 0.2312620176 0.1725939980 O1 -0.3770620000 2 N0_1 N -0.6119510443 0.3875711522 0.1865066163 N -0.5066723000 2 C7_1 C -0.3884354120 0.6805355637 0.1690769181 C3 -0.1393062000 2 H6_1 H -0.2093724178 0.9406520831 0.1526256788 H 0.1201610000 0 C8_1 C -0.5222420677 0.3613616226 0.2011775103 C3 0.4517458000 2 H0_1 H -0.7451704413 0.2910168169 0.1859832958 H 0.3325750000 0 H7_1 H -0.2853890773 0.6880787374 0.1787260869 H 0.1201610000 0 S0_1 S -0.3051938633 0.5113427878 0.2060758092 S2 -0.0456008000 3 C9_1 C -0.6034664544 0.2051484747 0.2147842807 C3 -0.4854364000 2 C11_1 C -0.3232300548 0.3786833564 0.2262335986 C3 0.0995224000 2 C0_1 C -0.7762342422 0.0431865400 0.2140176308 C2 0.5043514000 1 C10_1 C -0.4883796828 0.2201929361 0.2289085826 C3 -0.1193350000 2 C1_1 C -0.1719191953 0.4438651600 0.2381531604 C4 -0.1639421000 3 N2_1 N -0.9186151622 -0.0963598183 0.2130538350 N -0.4826460000 1 H8_1 H -0.5269784335 0.1123285558 0.2406245050 H 0.1201610000 0 H1_1 H -0.1546507269 0.7160709410 0.2405038690 H 0.0677642000 0 H2_1 H -0.0392464388 0.3489326473 0.2336430700 H 0.0677642000 0 H3_1 H -0.2030717175 0.3170609073 0.2497495163 H 0.0677642000 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 3.9551728735 _cell_length_b 15.2816660527 _cell_length_c 19.6703887516 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.6097284622 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0490019207 0.0821497650 -0.7081459997 S2 -0.0456008000 3 C8_0 C -0.0932325513 0.1871207105 -0.7218464028 C3 0.4517458000 2 C11_0 C 0.1258563189 0.1047052489 -0.6242800571 C3 0.0995224000 2 N0_0 N -0.2132936461 0.2195078100 -0.7800507571 N -0.5066723000 2 C9_0 C -0.0765386515 0.2379537692 -0.6628233731 C3 -0.4854364000 2 C1_0 C 0.2580360410 0.0349700486 -0.5809908687 C4 -0.1639421000 3 C10_0 C 0.0456705764 0.1896697053 -0.6079619005 C3 -0.1193350000 2 C2_0 C -0.2588510164 0.1811947895 -0.8414842545 C3 0.4659746000 2 H0_0 H -0.3010082985 0.2835257493 -0.7780727180 H 0.3325750000 0 C0_0 C -0.1785882074 0.3262817353 -0.6588134526 C2 0.5043514000 1 H1_0 H 0.0731956866 -0.0183374808 -0.5712070334 H 0.0677642000 0 H2_0 H 0.3139672739 0.0631765245 -0.5320397122 H 0.0677642000 0 H3_0 H 0.4908199836 0.0052372963 -0.6055454684 H 0.0677642000 0 H8_0 H 0.0694780661 0.2174400140 -0.5577338278 H 0.1201610000 0 C3_0 C -0.4138607731 0.2295663524 -0.8929411073 C3 -0.3694294000 2 C7_0 C -0.1600821555 0.0943767208 -0.8580282503 C3 -0.1393062000 2 N2_0 N -0.2657522294 0.3995824903 -0.6556450593 N -0.4826460000 1 N1_0 N -0.5539331076 0.3152791292 -0.8810955308 N 0.6580224000 2 C4_0 C -0.4455458864 0.1927873787 -0.9574763078 C3 -0.0094750000 2 C6_0 C -0.2015409877 0.0590467408 -0.9213693747 C3 -0.1201610000 2 H7_0 H -0.0448959902 0.0531058611 -0.8215752282 H 0.1201610000 0 O0_0 O -0.5151274946 0.3542693939 -0.8255543279 O1 -0.3770620000 2 O1_0 O -0.7180546120 0.3493923204 -0.9255142255 O1 -0.3770620000 2 C5_0 C -0.3394722466 0.1083680566 -0.9722913242 C3 -0.1201610000 2 H4_0 H -0.5588542133 0.2329222900 -0.9948640597 H 0.1201610000 0 H6_0 H -0.1228639003 -0.0084899139 -0.9307151512 H 0.1201610000 0 H5_0 H -0.3652873610 0.0810799010 -1.0226702912 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_383 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.4926071682 _cell_length_b 3.8935774790 _cell_length_c 15.1387532649 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.8506969850 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0817175282 -0.0727489382 -0.4750425970 S2 -0.0456008000 3 C8_0 C -0.0766862323 0.0334833888 -0.3690044492 C3 0.4517458000 2 C11_0 C -0.1019086455 0.0816580055 -0.4586384121 C3 0.0995224000 2 N0_0 N -0.0619312159 -0.0256554753 -0.3305891210 N -0.5066723000 2 C9_0 C -0.0903137141 0.1901064756 -0.3231186600 C3 -0.4854364000 2 C1_0 C -0.1137367640 0.0675925616 -0.5309059750 C4 -0.1639421000 3 C10_0 C -0.1045287348 0.2127560455 -0.3751923062 C3 -0.1193350000 2 C2_0 C -0.0474637967 -0.1798394409 -0.3616295511 C3 0.4659746000 2 H0_0 H -0.0612580080 0.0481421668 -0.2649896011 H 0.3325750000 0 C0_0 C -0.0895214557 0.3182239513 -0.2365560013 C2 0.5043514000 1 H1_0 H -0.1254021041 0.1960576242 -0.5092365275 H 0.0677642000 0 H2_0 H -0.1166280803 -0.1975948382 -0.5494925539 H 0.0677642000 0 H3_0 H -0.1084852821 0.1969525477 -0.5905700754 H 0.0677642000 0 H8_0 H -0.1162288278 0.3283826404 -0.3514176698 H 0.1201610000 0 C3_0 C -0.0339950657 -0.2221797321 -0.3042733835 C3 -0.3694294000 2 C7_0 C -0.0448393115 -0.3020402681 -0.4491975992 C3 -0.1393062000 2 N2_0 N -0.0885603041 0.4299056122 -0.1651194790 N -0.4826460000 1 N1_0 N -0.0343870281 -0.0879296934 -0.2158280678 N 0.6580224000 2 C4_0 C -0.0193522287 -0.3921697686 -0.3340524157 C3 -0.0094750000 2 C6_0 C -0.0302621066 -0.4676795330 -0.4771592860 C3 -0.1201610000 2 H7_0 H -0.0542490386 -0.2639753444 -0.4970742102 H 0.1201610000 0 O0_0 O -0.0473900284 0.0624351531 -0.1845339418 O1 -0.3770620000 2 O1_0 O -0.0218289312 -0.1176076093 -0.1716746822 O1 -0.3770620000 2 C5_0 C -0.0174642625 -0.5188419231 -0.4191137485 C3 -0.1201610000 2 H4_0 H -0.0095567052 -0.4195102138 -0.2881193788 H 0.1201610000 0 H6_0 H -0.0288319671 -0.5596167369 -0.5451672494 H 0.1201610000 0 H5_0 H -0.0061779051 -0.6568744432 -0.4402123661 H 0.1201610000 0 H8_1 H -0.1342942177 -0.1738100276 -0.3844069667 H 0.1201610000 0 C10_1 C -0.1461284266 -0.2855697252 -0.3613268931 C3 -0.1193350000 2 C9_1 C -0.1603156074 -0.2988790450 -0.4137540033 C3 -0.4854364000 2 C11_1 C -0.1489477849 -0.4207899727 -0.2784310743 C3 0.0995224000 2 C0_1 C -0.1609743017 -0.1677393652 -0.5000935096 C2 0.5043514000 1 C8_1 C -0.1741301809 -0.4520921303 -0.3687241854 C3 0.4517458000 2 S0_1 S -0.1693035193 -0.5672883843 -0.2629728654 S2 -0.0456008000 3 C1_1 C -0.1371728719 -0.4455982966 -0.2061041565 C4 -0.1639421000 3 N2_1 N -0.1619296886 -0.0551818602 -0.5714438712 N -0.4826460000 1 N0_1 N -0.1888481236 -0.5032468859 -0.4081755697 N -0.5066723000 2 H1_1 H -0.1254116504 -0.3187564224 -0.2268027270 H 0.0677642000 0 H2_1 H -0.1344817228 -0.7134792953 -0.1891680964 H 0.0677642000 0 H3_1 H -0.1423647493 -0.3204605435 -0.1457123069 H 0.0677642000 0 C2_1 C -0.2035849147 -0.6493973337 -0.3783139316 C3 0.4659746000 2 H0_1 H -0.1891936040 -0.4311331108 -0.4740891072 H 0.3325750000 0 C3_1 C -0.2167484176 -0.6929066799 -0.4376292715 C3 -0.3694294000 2 C7_1 C -0.2067600115 -0.7621028816 -0.2902708612 C3 -0.1393062000 2 N1_1 N -0.2156412506 -0.5703818548 -0.5272100132 N 0.6580224000 2 C4_1 C -0.2317539235 -0.8519490085 -0.4088599250 C3 -0.0094750000 2 C6_1 C -0.2216900816 -0.9159867156 -0.2632225077 C3 -0.1201610000 2 H7_1 H -0.1975744901 -0.7230694710 -0.2411904320 H 0.1201610000 0 O0_1 O -0.2025302564 -0.4188156536 -0.5566023966 O1 -0.3770620000 2 O1_1 O -0.2277198471 -0.6107453098 -0.5744145499 O1 -0.3770620000 2 C5_1 C -0.2342732111 -0.9647563089 -0.3227238584 C3 -0.1201610000 2 H4_1 H -0.2413715555 -0.8824076980 -0.4558442120 H 0.1201610000 0 H6_1 H -0.2235583086 -0.9989294489 -0.1946303062 H 0.1201610000 0 H5_1 H -0.2459607372 -1.0882767033 -0.3017309286 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_384 _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 7.2134871403 _cell_length_b 82.8680542220 _cell_length_c 3.9550824425 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8045100712 0.5435539903 0.4267546403 S2 -0.0456008000 3 C8_0 C 1.0220566116 0.5483662189 0.5786955676 C3 0.4517458000 2 C11_0 C 0.8225827551 0.5235948676 0.5582759878 C3 0.0995224000 2 N0_0 N 1.1120458016 0.5628774595 0.5549559637 N -0.5066723000 2 C9_0 C 1.1034545853 0.5348825369 0.7344755443 C3 -0.4854364000 2 C1_0 C 0.6711617609 0.5117930659 0.4915684035 C4 -0.1639421000 3 C10_0 C 0.9881097409 0.5209210030 0.7177031710 C3 -0.1193350000 2 C2_0 C 1.0623721588 0.5773784740 0.4157170535 C3 0.4659746000 2 H0_0 H 1.2453573429 0.5633667705 0.6536881735 H 0.3325750000 0 C0_0 C 1.2765432333 0.5356356655 0.8975403475 C2 0.5043514000 1 H1_0 H 0.5374730120 0.5162241835 0.5852890994 H 0.0677642000 0 H2_0 H 0.7026122877 0.5003180423 0.6179830339 H 0.0677642000 0 H3_0 H 0.6545783773 0.5094885786 0.2197693147 H 0.0677642000 0 H8_0 H 1.0267424001 0.5093160134 0.8250072680 H 0.1201610000 0 C3_0 C 1.1897406887 0.5906904507 0.4247663084 C3 -0.3694294000 2 C7_0 C 0.8889858582 0.5801902332 0.2599780742 C3 -0.1393062000 2 N2_0 N 1.4192342352 0.5366148536 1.0377581500 N -0.4826460000 1 N1_0 N 1.3676030942 0.5897400218 0.5855049028 N 0.6580224000 2 C4_0 C 1.1421109389 0.6056478764 0.2816584246 C3 -0.0094750000 2 C6_0 C 0.8451880545 0.5950052703 0.1189419093 C3 -0.1201610000 2 H7_0 H 0.7858197438 0.5706394536 0.2488659077 H 0.1201610000 0 O0_0 O 1.4678196167 0.6020042545 0.5963856297 O1 -0.3770620000 2 O1_0 O 1.4199469037 0.5765592418 0.7179755536 O1 -0.3770620000 2 C5_0 C 0.9720838868 0.6078648703 0.1283811506 C3 -0.1201610000 2 H4_0 H 1.2424406302 0.6154093623 0.2943682259 H 0.1201610000 0 H6_0 H 0.7107410206 0.5965245542 -0.0029117146 H 0.1201610000 0 H5_0 H 0.9383555924 0.6194869693 0.0159211050 H 0.1201610000 0 H5_1 H 0.7103201379 0.6259596790 0.5162800876 H 0.1201610000 0 C5_1 C 0.6758595476 0.6376184427 0.6263025109 C3 -0.1201610000 2 C4_1 C 0.5059089695 0.6398136616 0.7799666822 C3 -0.0094750000 2 C6_1 C 0.8018077746 0.6505425940 0.6135080333 C3 -0.1201610000 2 C3_1 C 0.4573607933 0.6548140260 0.9200565596 C3 -0.3694294000 2 H4_1 H 0.4063577640 0.6300010139 0.7953394476 H 0.1201610000 0 C7_1 C 0.7570211517 0.6654070482 0.7511720163 C3 -0.1393062000 2 H6_1 H 0.9362821953 0.6490320387 0.4916948099 H 0.1201610000 0 N1_1 N 0.2796779727 0.6557443767 1.0814426254 N 0.6580224000 2 C2_1 C 0.5836011900 0.6682003259 0.9069594899 C3 0.4659746000 2 H7_1 H 0.8595122172 0.6750065350 0.7378045123 H 0.1201610000 0 O0_1 O 0.1800173948 0.6434502307 1.0942088274 O1 -0.3770620000 2 O1_1 O 0.2269035584 0.6689447201 1.2126159878 O1 -0.3770620000 2 N0_1 N 0.5329228747 0.6827487792 1.0427207791 N -0.5066723000 2 C8_1 C 0.6209665813 0.6973757807 1.0593322700 C3 0.4517458000 2 H0_1 H 0.4002232178 0.6822017260 1.1440520880 H 0.3325750000 0 S0_1 S 0.8364753570 0.7023163792 0.8993543505 S2 -0.0456008000 3 C9_1 C 0.5386271138 0.7108993020 1.2117450627 C3 -0.4854364000 2 C11_1 C 0.8156815703 0.7223928242 1.0214356945 C3 0.0995224000 2 C0_1 C 0.3647297001 0.7102884320 1.3723293161 C2 0.5043514000 1 C10_1 C 0.6516325744 0.7249659827 1.1865048958 C3 -0.1193350000 2 C1_1 C 0.9626881484 0.7344569753 0.9420525129 C4 -0.1639421000 3 N2_1 N 0.2207428917 0.7095348713 1.5086322047 N -0.4826460000 1 H8_1 H 0.6117345518 0.7365946593 1.2910333843 H 0.1201610000 0 H1_1 H 0.9973095138 0.7344609777 0.6718719302 H 0.0677642000 0 H2_1 H 1.0918812524 0.7319093644 1.0795299228 H 0.0677642000 0 H3_1 H 0.9129387347 0.7465300009 1.0114116669 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_385 _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 15.1312636959 _cell_length_b 3.8859155626 _cell_length_c 40.3087803947 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2337367602 0.8232545949 0.3676142717 S2 -0.0456008000 3 C8_0 C -0.1264169824 0.7138261913 0.3777295500 C3 0.4517458000 2 C11_0 C -0.2228806112 0.6732818417 0.3272075035 C3 0.0995224000 2 N0_0 N -0.0841537181 0.7672862410 0.4073575236 N -0.5066723000 2 C9_0 C -0.0842887262 0.5597322393 0.3504493924 C3 -0.4854364000 2 C1_0 C -0.2983595073 0.6916339385 0.3035201880 C4 -0.1639421000 3 C10_0 C -0.1402008958 0.5415019516 0.3219788173 C3 -0.1193350000 2 C2_0 C -0.1112734680 0.9181893427 0.4363437893 C3 0.4659746000 2 H0_0 H -0.0186617799 0.6893159868 0.4088426224 H 0.3325750000 0 C0_0 C 0.0023908348 0.4295601612 0.3520041261 C2 0.5043514000 1 H1_0 H -0.3568388624 0.5622424358 0.3137656560 H 0.0677642000 0 H2_0 H -0.2800519585 0.5652606543 0.2801467352 H 0.0677642000 0 H3_0 H -0.3173680505 0.9583886060 0.2980150047 H 0.0677642000 0 H8_0 H -0.1195806624 0.4288371142 0.2985371199 H 0.1201610000 0 C3_0 C -0.0505012489 0.9545715964 0.4634779585 C3 -0.3694294000 2 C7_0 C -0.1978871737 1.0436765744 0.4413970387 C3 -0.1393062000 2 N2_0 N 0.0739754148 0.3159022272 0.3538502039 N -0.4826460000 1 N1_0 N 0.0381886793 0.8239687517 0.4624578700 N 0.6580224000 2 C4_0 C -0.0767411306 1.1172559600 0.4930142617 C3 -0.0094750000 2 C6_0 C -0.2220164140 1.2054885786 0.4706264887 C3 -0.1201610000 2 H7_0 H -0.2480061308 1.0119386802 0.4223287721 H 0.1201610000 0 O0_0 O 0.0870544291 0.8616240939 0.4871402614 O1 -0.3770620000 2 O1_0 O 0.0652507939 0.6693291768 0.4366807705 O1 -0.3770620000 2 C5_0 C -0.1610986148 1.2471596491 0.4966037178 C3 -0.1201610000 2 H4_0 H -0.0287732969 1.1360289929 0.5129708450 H 0.1201610000 0 H6_0 H -0.2893988696 1.3007895395 0.4732689267 H 0.1201610000 0 H5_0 H -0.1790735446 1.3802146897 0.5193876434 H 0.1201610000 0 H8_1 H -0.1578802895 0.9373559457 0.2623007967 H 0.1201610000 0 C10_1 C -0.1374893021 1.0425400727 0.2385027199 C3 -0.1193350000 2 C9_1 C -0.1934292035 1.0490396112 0.2099969483 C3 -0.4854364000 2 C11_1 C -0.0550912977 1.1751113910 0.2328473577 C3 0.0995224000 2 C0_1 C -0.2799024414 0.9163385111 0.2087971896 C2 0.5043514000 1 C8_1 C -0.1514824548 1.1931528195 0.1821781061 C3 0.4517458000 2 S0_1 S -0.0444675939 1.3106431326 0.1919373930 S2 -0.0456008000 3 C1_1 C 0.0201657555 1.2062052997 0.2565069984 C4 -0.1639421000 3 N2_1 N -0.3514498167 0.8019629026 0.2071805205 N -0.4826460000 1 N0_1 N -0.1932430163 1.2253433416 0.1521774056 N -0.5066723000 2 H1_1 H 0.0373112517 1.4760330919 0.2614616715 H 0.0677642000 0 H2_1 H 0.0795242159 1.0807308658 0.2465381089 H 0.0677642000 0 H3_1 H 0.0026593499 1.0828082218 0.2801168323 H 0.0677642000 0 C2_1 C -0.1656998217 1.3509905590 0.1221433070 C3 0.4659746000 2 H0_1 H -0.2574951700 1.1324977665 0.1507534060 H 0.3325750000 0 C3_1 C -0.2236977567 1.3353576497 0.0940057185 C3 -0.3694294000 2 C7_1 C -0.0814853388 1.4984360822 0.1168604967 C3 -0.1393062000 2 N1_1 N -0.3107365160 1.1890637851 0.0955072551 N 0.6580224000 2 C4_1 C -0.1962190686 1.4580771490 0.0629005325 C3 -0.0094750000 2 C6_1 C -0.0563746656 1.6227245311 0.0860583034 C3 -0.1201610000 2 H7_1 H -0.0342304256 1.5163061208 0.1371078197 H 0.1201610000 0 O0_1 O -0.3387740517 1.0650769880 0.1226449232 O1 -0.3770620000 2 O1_1 O -0.3572055752 1.1842190840 0.0699422275 O1 -0.3770620000 2 C5_1 C -0.1136760293 1.6027064580 0.0587257702 C3 -0.1201610000 2 H4_1 H -0.2420463372 1.4343546764 0.0422796099 H 0.1201610000 0 H6_1 H 0.0094341655 1.7327213827 0.0833329521 H 0.1201610000 0 H5_1 H -0.0943188152 1.6987749370 0.0344347817 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 14.6685455761 _cell_length_b 3.9238795235 _cell_length_c 41.1246916666 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.8857540714 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8328007478 0.8990992007 0.5730273905 S2 -0.0456008000 3 C8_0 C -0.9406245506 1.0307168036 0.5836788690 C3 0.4517458000 2 C11_0 C -0.8463916487 1.0413341113 0.5332587570 C3 0.0995224000 2 N0_0 N -0.9810799813 0.9905159102 0.6132686239 N -0.5066723000 2 C9_0 C -0.9848665538 1.1878969426 0.5571000827 C3 -0.4854364000 2 C1_0 C -0.7725976456 0.9966135582 0.5091671487 C4 -0.1639421000 3 C10_0 C -0.9300144381 1.1892493689 0.5287063470 C3 -0.1193350000 2 C2_0 C -0.9507658273 0.8504578934 0.6419525308 C3 0.4659746000 2 H0_0 H -1.0473227896 1.0802988672 0.6152585169 H 0.3325750000 0 C0_0 C -1.0717908204 1.3388411142 0.5590446407 C2 0.5043514000 1 H1_0 H -0.7080662137 1.1033643974 0.5184617702 H 0.0677642000 0 H2_0 H -0.7919842136 1.1265216160 0.4864598492 H 0.0677642000 0 H3_0 H -0.7606838943 0.7268282659 0.5035654522 H 0.0677642000 0 H8_0 H -0.9520591137 1.2966577370 0.5055451398 H 0.1201610000 0 C3_0 C -1.0080188894 0.8577699860 0.6699676738 C3 -0.3694294000 2 C7_0 C -0.8639810942 0.6974936555 0.6460556228 C3 -0.1393062000 2 N2_0 N -1.1429950307 1.4724997817 0.5609281576 N -0.4826460000 1 N1_0 N -1.0953107603 1.0209713394 0.6698463432 N 0.6580224000 2 C4_0 C -0.9784709291 0.7134781463 0.6996086019 C3 -0.0094750000 2 C6_0 C -0.8364448442 0.5551277117 0.6753939896 C3 -0.1201610000 2 H7_0 H -0.8166818703 0.6889257221 0.6259681577 H 0.1201610000 0 O0_0 O -1.1367856202 1.0524073894 0.6959846388 O1 -0.3770620000 2 O1_0 O -1.1285682374 1.1357424005 0.6433797832 O1 -0.3770620000 2 C5_0 C -0.8940169295 0.5608178353 0.7024169104 C3 -0.1201610000 2 H4_0 H -1.0246768138 0.7250739272 0.7199980291 H 0.1201610000 0 H6_0 H -0.7693034417 0.4367915070 0.6772253802 H 0.1201610000 0 H5_0 H -0.8724454887 0.4463380813 0.7253697496 H 0.1201610000 0 O1_1 O -0.6307093123 0.6165983558 0.6073133725 O1 -0.3770620000 2 N1_1 N -0.5998834170 0.4920065572 0.5812510283 N 0.6580224000 2 O0_1 O -0.6441431298 0.5104186585 0.5551254614 O1 -0.3770620000 2 C3_1 C -0.5119833126 0.3328499019 0.5815310945 C3 -0.3694294000 2 C2_1 C -0.4514888756 0.3430797887 0.6092897979 C3 0.4659746000 2 C4_1 C -0.4853514432 0.1746174686 0.5525119387 C3 -0.0094750000 2 N0_1 N -0.4793628668 0.4945751231 0.6374218977 N -0.5066723000 2 C7_1 C -0.3643329623 0.1949589401 0.6055273836 C3 -0.1393062000 2 C5_1 C -0.4006068637 0.0250464732 0.5501042464 C3 -0.1201610000 2 H4_1 H -0.5340980332 0.1730378583 0.5323259392 H 0.1201610000 0 C8_1 C -0.4365099603 0.5453228357 0.6668515598 C3 0.4517458000 2 H0_1 H -0.5462883517 0.5790011684 0.6352688389 H 0.3325750000 0 C6_1 C -0.3396875334 0.0385037353 0.5768063646 C3 -0.1201610000 2 H7_1 H -0.3144974995 0.2015750141 0.6253722758 H 0.1201610000 0 H5_1 H -0.3812334290 -0.1030778069 0.5277973646 H 0.1201610000 0 S0_1 S -0.3280281783 0.4174716866 0.6780549441 S2 -0.0456008000 3 C9_1 C -0.4789511522 0.7103510609 0.6928987103 C3 -0.4854364000 2 H6_1 H -0.2722373631 -0.0761287071 0.5750955658 H 0.1201610000 0 C11_1 C -0.3391001524 0.5697244571 0.7174511947 C3 0.0995224000 2 C0_1 C -0.5657677949 0.8608920708 0.6895787309 C2 0.5043514000 1 C10_1 C -0.4224779490 0.7191372988 0.7215253099 C3 -0.1193350000 2 C1_1 C -0.2630461029 0.5256454343 0.7414781035 C4 -0.1639421000 3 N2_1 N -0.6368053040 0.9924587218 0.6855870746 N -0.4826460000 1 H8_1 H -0.4432175827 0.8365996366 0.7442052952 H 0.1201610000 0 H1_1 H -0.2495711625 0.2549971080 0.7462907905 H 0.0677642000 0 H2_1 H -0.2810964835 0.6445399255 0.7646195279 H 0.0677642000 0 H3_1 H -0.1995356852 0.6370675412 0.7324638147 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 20.5055517527 _cell_length_b 3.8715890838 _cell_length_c 15.1817737031 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.3780111043 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8235701640 0.7000343967 -0.3083443776 S2 -0.0456008000 3 C8_0 C -0.8037252128 0.8172256113 -0.1973805810 C3 0.4517458000 2 C11_0 C -0.9055478897 0.8256486988 -0.3143713308 C3 0.0995224000 2 N0_0 N -0.7431463021 0.7954322711 -0.1439960727 N -0.5066723000 2 C9_0 C -0.8594638308 0.9528696589 -0.1666730418 C3 -0.4854364000 2 C1_0 C -0.9530578209 0.7904506865 -0.3993053776 C4 -0.1639421000 3 C10_0 C -0.9167259006 0.9542561962 -0.2342303767 C3 -0.1193350000 2 C2_0 C -0.6830610500 0.6790927607 -0.1600421037 C3 0.4659746000 2 H0_0 H -0.7395124313 0.8960121798 -0.0799718366 H 0.3325750000 0 C0_0 C -0.8571836745 1.0834583335 -0.0796868113 C2 0.5043514000 1 H1_0 H -0.9621568641 0.5188105374 -0.4182968325 H 0.0677642000 0 H2_0 H -0.9339523911 0.9177399560 -0.4545216527 H 0.0677642000 0 H3_0 H -1.0003915216 0.9100647927 -0.3918042168 H 0.0677642000 0 H8_0 H -0.9644718667 1.0522220543 -0.2233735450 H 0.1201610000 0 C3_0 C -0.6254632585 0.7179873298 -0.0930260718 C3 -0.3694294000 2 C7_0 C -0.6737610862 0.5203268938 -0.2408950540 C3 -0.1393062000 2 N2_0 N -0.8543867032 1.1963348405 -0.0075345336 N -0.4826460000 1 N1_0 N -0.6272199948 0.8812310764 -0.0084924232 N 0.6580224000 2 C4_0 C -0.5633032769 0.6048465160 -0.1087107220 C3 -0.0094750000 2 C6_0 C -0.6121227587 0.4068074177 -0.2545251951 C3 -0.1201610000 2 H7_0 H -0.7154062592 0.4826924264 -0.2942957679 H 0.1201610000 0 O0_0 O -0.6817764181 0.9911686686 0.0096750764 O1 -0.3770620000 2 O1_0 O -0.5748273387 0.9149499868 0.0454162708 O1 -0.3770620000 2 C5_0 C -0.5563216898 0.4478930793 -0.1882869295 C3 -0.1201610000 2 H4_0 H -0.5208421480 0.6493078032 -0.0571206069 H 0.1201610000 0 H6_0 H -0.6075699626 0.2889674005 -0.3183925749 H 0.1201610000 0 H5_0 H -0.5079366372 0.3571568579 -0.1987294908 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_388 _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 3.9298176792 _cell_length_b 18.8614973844 _cell_length_c 16.2070093256 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.1139307950 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5108912163 0.4047945019 0.1034438434 S2 -0.0456008000 3 C8_0 C -0.5631470480 0.4256425928 0.0001507752 C3 0.4517458000 2 C11_0 C -0.7016871692 0.3221242894 0.0913724794 C3 0.0995224000 2 N0_0 N -0.4642316874 0.4863178376 -0.0394011656 N -0.5066723000 2 C9_0 C -0.7302768591 0.3700462161 -0.0417066799 C3 -0.4854364000 2 C1_0 C -0.7355712089 0.2729922110 0.1626018279 C4 -0.1639421000 3 C10_0 C -0.8052353349 0.3118290269 0.0112360692 C3 -0.1193350000 2 C2_0 C -0.2953561745 0.5456692446 -0.0124980834 C3 0.4659746000 2 H0_0 H -0.5205300193 0.4894724904 -0.1022176918 H 0.3325750000 0 C0_0 C -0.8183124870 0.3734516999 -0.1262669806 C2 0.5043514000 1 H1_0 H -0.8521273396 0.2991951383 0.2155018823 H 0.0677642000 0 H2_0 H -0.4859461693 0.2529343734 0.1831676757 H 0.0677642000 0 H3_0 H -0.8917049884 0.2273398286 0.1437634435 H 0.0677642000 0 H8_0 H -0.9355806602 0.2641485065 -0.0098248816 H 0.1201610000 0 C3_0 C -0.2234893234 0.6018341285 -0.0693547017 C3 -0.3694294000 2 C7_0 C -0.1840684486 0.5556486433 0.0701892136 C3 -0.1393062000 2 N2_0 N -0.8924078534 0.3775038655 -0.1964636472 N -0.4826460000 1 N1_0 N -0.3274154724 0.5994810100 -0.1546266128 N 0.6580224000 2 C4_0 C -0.0514931461 0.6633564436 -0.0426806027 C3 -0.0094750000 2 C6_0 C -0.0150375536 0.6165694064 0.0951349201 C3 -0.1201610000 2 H7_0 H -0.2318490616 0.5150571975 0.1161593864 H 0.1201610000 0 O0_0 O -0.2606847878 0.6507148775 -0.2003194093 O1 -0.3770620000 2 O1_0 O -0.4880472950 0.5459508778 -0.1820737717 O1 -0.3770620000 2 C5_0 C 0.0513255339 0.6712738183 0.0387141928 C3 -0.1201610000 2 H4_0 H -0.0021286965 0.7040874001 -0.0884470339 H 0.1201610000 0 H6_0 H 0.0644491509 0.6213519533 0.1597627509 H 0.1201610000 0 H5_0 H 0.1829419799 0.7192976980 0.0586679567 H 0.1201610000 0 H8_1 H -0.4446368491 0.2422535097 -0.1059202865 H 0.1201610000 0 C10_1 C -0.3302050360 0.1935806438 -0.1281564552 C3 -0.1193350000 2 C9_1 C -0.2405917600 0.1355963200 -0.0755515289 C3 -0.4854364000 2 C11_1 C -0.2603342658 0.1817699187 -0.2094280112 C3 0.0995224000 2 C0_1 C -0.2874949665 0.1335386437 0.0104067730 C2 0.5043514000 1 C8_1 C -0.0961966690 0.0787064716 -0.1186278884 C3 0.4517458000 2 S0_1 S -0.0825318858 0.0983148500 -0.2225678842 S2 -0.0456008000 3 C1_1 C -0.3248181510 0.2294010151 -0.2815872711 C4 -0.1639421000 3 N2_1 N -0.3226304179 0.1302084558 0.0819165670 N -0.4826460000 1 N0_1 N 0.0112785094 0.0180348700 -0.0793698112 N -0.5066723000 2 H1_1 H -0.1937867126 0.2107855464 -0.3365967592 H 0.0677642000 0 H2_1 H -0.5978184354 0.2315910457 -0.2971117944 H 0.0677642000 0 H3_1 H -0.2397857498 0.2834620256 -0.2667417248 H 0.0677642000 0 C2_1 C 0.1723985947 -0.0415165441 -0.1068390877 C3 0.4659746000 2 H0_1 H -0.0294049127 0.0151292870 -0.0162751169 H 0.3325750000 0 C3_1 C 0.2558469479 -0.0976488420 -0.0501239362 C3 -0.3694294000 2 C7_1 C 0.2645295652 -0.0516630400 -0.1899416206 C3 -0.1393062000 2 N1_1 N 0.1681119799 -0.0954304150 0.0353273901 N 0.6580224000 2 C4_1 C 0.4236492376 -0.1590189957 -0.0772286125 C3 -0.0094750000 2 C6_1 C 0.4279826859 -0.1126147049 -0.2153957083 C3 -0.1201610000 2 H7_1 H 0.2067272942 -0.0110553207 -0.2357341237 H 0.1201610000 0 O0_1 O 0.0176373542 -0.0414063980 0.0634464581 O1 -0.3770620000 2 O1_1 O 0.2388861327 -0.1472032685 0.0804923067 O1 -0.3770620000 2 C5_1 C 0.5086417787 -0.1670235905 -0.1589210763 C3 -0.1201610000 2 H4_1 H 0.4848082966 -0.1995300476 -0.0315224584 H 0.1201610000 0 H6_1 H 0.4952650543 -0.1177204177 -0.2801410590 H 0.1201610000 0 H5_1 H 0.6378451544 -0.2149118276 -0.1790159192 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_389 _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 82.2419626739 _cell_length_b 7.2693014709 _cell_length_c 3.9421618932 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6674180448 0.3795219360 0.6071880396 S2 -0.0456008000 3 C8_0 C -0.6724548172 0.1632137438 0.7549708575 C3 0.4517458000 2 C11_0 C -0.6473616147 0.3593415200 0.7407575069 C3 0.0995224000 2 N0_0 N -0.6871468290 0.0756927550 0.7267659763 N -0.5066723000 2 C9_0 C -0.6589525185 0.0804733863 0.9110139848 C3 -0.4854364000 2 C1_0 C -0.6354299766 0.5097323386 0.6778334396 C4 -0.1639421000 3 C10_0 C -0.6448048975 0.1939640975 0.8976970204 C3 -0.1193350000 2 C2_0 C -0.7016536412 0.1283635171 0.5861375427 C3 0.4659746000 2 H0_0 H -0.6878100087 -0.0573502883 0.8216035663 H 0.3325750000 0 C0_0 C -0.6597695578 -0.0921978473 1.0714241087 C2 0.5043514000 1 H1_0 H -0.6238820172 0.4776013389 0.8044198458 H 0.0677642000 0 H2_0 H -0.6398990419 0.6418225974 0.7747116181 H 0.0677642000 0 H3_0 H -0.6330726845 0.5279546788 0.4056381612 H 0.0677642000 0 H8_0 H -0.6331637495 0.1539963449 1.0058045175 H 0.1201610000 0 C3_0 C -0.7151950947 0.0036421780 0.5865525674 C3 -0.3694294000 2 C7_0 C -0.7042284067 0.3027625764 0.4368000498 C3 -0.1393062000 2 N2_0 N -0.6606910374 -0.2344474086 1.2100819574 N -0.4826460000 1 N1_0 N -0.7145381664 -0.1747323191 0.7417976968 N 0.6580224000 2 C4_0 C -0.7301157967 0.0551614909 0.4408638919 C3 -0.0094750000 2 C6_0 C -0.7190389632 0.3505869405 0.2949590455 C3 -0.1201610000 2 H7_0 H -0.6945013372 0.4039673894 0.4326137064 H 0.1201610000 0 O0_0 O -0.7269764732 -0.2729810519 0.7452146504 O1 -0.3770620000 2 O1_0 O -0.7014051362 -0.2291704846 0.8777773864 O1 -0.3770620000 2 C5_0 C -0.7321307470 0.2264980788 0.2961087583 C3 -0.1201610000 2 H4_0 H -0.7399894405 -0.0440849645 0.4445164254 H 0.1201610000 0 H6_0 H -0.7203788296 0.4858476335 0.1789728124 H 0.1201610000 0 H5_0 H -0.7438238334 0.2629538129 0.1862405521 H 0.1201610000 0 H8_1 H -0.6143862813 0.2080858359 0.5047856535 H 0.1201610000 0 C10_1 C -0.6026828844 0.1691691617 0.3983032218 C3 -0.1193350000 2 C9_1 C -0.5886040122 0.2835321301 0.4144981956 C3 -0.4854364000 2 C11_1 C -0.5999851410 0.0042887483 0.2405746019 C3 0.0995224000 2 C0_1 C -0.5878696103 0.4559938754 0.5758166636 C2 0.5043514000 1 C8_1 C -0.5750040259 0.2020030161 0.2600150245 C3 0.4517458000 2 S0_1 S -0.5798620613 -0.0143570583 0.1099179608 S2 -0.0456008000 3 C1_1 C -0.6118541917 -0.1463673833 0.1748297066 C4 -0.1639421000 3 N2_1 N -0.5869307055 0.5981916488 0.7145986580 N -0.4826460000 1 N0_1 N -0.5603611251 0.2908842405 0.2362416918 N -0.5066723000 2 H1_1 H -0.6234467013 -0.1148313168 0.3001875623 H 0.0677642000 0 H2_1 H -0.6141206846 -0.1640196009 -0.0978070324 H 0.0677642000 0 H3_1 H -0.6073849127 -0.2785489744 0.2711815024 H 0.0677642000 0 C2_1 C -0.5457280988 0.2407221305 0.0985811327 C3 0.4659746000 2 H0_1 H -0.5598577219 0.4234537789 0.3340128101 H 0.3325750000 0 C3_1 C -0.5322882791 0.3667769258 0.1075525952 C3 -0.3694294000 2 C7_1 C -0.5428990898 0.0680540927 -0.0554491506 C3 -0.1393062000 2 N1_1 N -0.5332471966 0.5439666936 0.2666200923 N 0.6580224000 2 C4_1 C -0.5171974643 0.3185287621 -0.0339581952 C3 -0.0094750000 2 C6_1 C -0.5279487487 0.0236174651 -0.1949386185 C3 -0.1201610000 2 H7_1 H -0.5525451294 -0.0340535546 -0.0663263759 H 0.1201610000 0 O0_1 O -0.5465435614 0.5964905407 0.3980033961 O1 -0.3770620000 2 O1_1 O -0.5208845497 0.6433202987 0.2771026203 O1 -0.3770620000 2 C5_1 C -0.5149643762 0.1491832723 -0.1855109292 C3 -0.1201610000 2 H4_1 H -0.5073394942 0.4178193595 -0.0214502015 H 0.1201610000 0 H6_1 H -0.5264228779 -0.1103211492 -0.3153420994 H 0.1201610000 0 H5_1 H -0.5032323707 0.1150069299 -0.2966355795 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_390 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8708283801 _cell_length_b 7.3666164373 _cell_length_c 41.2328715688 _cell_angle_alpha 90.8020833673 _cell_angle_beta 86.8738115898 _cell_angle_gamma 88.2848207759 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1047992825 0.3124938165 0.9117925922 S2 -0.0456008000 3 C8_0 C -0.0387876471 0.5281653594 0.9020544976 C3 0.4517458000 2 C11_0 C -0.0513044535 0.3373730823 0.9520325739 C3 0.0995224000 2 N0_0 N 0.0048236213 0.6132138037 0.8728464608 N -0.5066723000 2 C9_0 C -0.2106550642 0.6143187928 0.9292050570 C3 -0.4854364000 2 C1_0 C -0.0058772283 0.1890378341 0.9757673517 C4 -0.1639421000 3 C10_0 C -0.2116901070 0.5039438315 0.9573402102 C3 -0.1193350000 2 C2_0 C 0.1642133028 0.5594294853 0.8436721062 C3 0.4659746000 2 H0_0 H -0.0925145587 0.7458913057 0.8718834108 H 0.3325750000 0 C0_0 C -0.3709230567 0.7877541008 0.9278920051 C2 0.5043514000 1 H1_0 H -0.1221995193 0.0635290924 0.9675921202 H 0.0677642000 0 H2_0 H -0.1293423115 0.2306973285 0.9994156265 H 0.0677642000 0 H3_0 H 0.2685682607 0.1563613673 0.9790311320 H 0.0677642000 0 H8_0 H -0.3290078706 0.5484932211 0.9807607149 H 0.1201610000 0 C3_0 C 0.1780218167 0.6833644920 0.8170799583 C3 -0.3694294000 2 C7_0 C 0.3202636393 0.3852818787 0.8378677494 C3 -0.1393062000 2 N2_0 N -0.5092211765 0.9307697078 0.9262435801 N -0.4826460000 1 N1_0 N 0.0208361656 0.8622382211 0.8192571910 N 0.6580224000 2 C4_0 C 0.3421579284 0.6315538744 0.7869771850 C3 -0.0094750000 2 C6_0 C 0.4819781000 0.3372968558 0.8080604674 C3 -0.1201610000 2 H7_0 H 0.3145005500 0.2847863715 0.8569405270 H 0.1201610000 0 O0_0 O -0.1358873614 0.9166712370 0.8456011804 O1 -0.3770620000 2 O1_0 O 0.0370628735 0.9613367989 0.7949683841 O1 -0.3770620000 2 C5_0 C 0.4941226853 0.4605536495 0.7823438987 C3 -0.1201610000 2 H4_0 H 0.3464620302 0.7294342562 0.7674889396 H 0.1201610000 0 H6_0 H 0.6027216266 0.2021787879 0.8048930592 H 0.1201610000 0 H5_0 H 0.6226231549 0.4237109823 0.7589394187 H 0.1201610000 0 H5_1 H 0.1055700516 0.2023918760 0.7459928033 H 0.1201610000 0 C5_1 C 0.0886320224 0.1432644523 0.7218141663 C3 -0.1201610000 2 C4_1 C -0.0420171194 -0.0278348766 0.7183279826 C3 -0.0094750000 2 C6_1 C 0.2046872475 0.2373857966 0.6940695591 C3 -0.1201610000 2 C3_1 C -0.0566149341 -0.1090135936 0.6874185038 C3 -0.3694294000 2 H4_1 H -0.1326058349 -0.1036195251 0.7393794854 H 0.1201610000 0 C7_1 C 0.1907528039 0.1600191906 0.6634026187 C3 -0.1393062000 2 H6_1 H 0.3146472349 0.3712178785 0.6964609153 H 0.1201610000 0 N1_1 N -0.1998592926 -0.2864231130 0.6859112614 N 0.6580224000 2 C2_1 C 0.0621429476 -0.0155297672 0.6589250601 C3 0.4659746000 2 H7_1 H 0.2883816718 0.2341936869 0.6423413920 H 0.1201610000 0 O0_1 O -0.1855655991 -0.3731242598 0.6591349220 O1 -0.3770620000 2 O1_1 O -0.3391207270 -0.3511678689 0.7110075549 O1 -0.3770620000 2 N0_1 N 0.0553027415 -0.0958621550 0.6287202886 N -0.5066723000 2 C8_1 C 0.1031698879 -0.0179718777 0.5987023385 C3 0.4517458000 2 H0_1 H -0.0085068515 -0.2308451394 0.6297471486 H 0.3325750000 0 S0_1 S -0.0449100546 0.1972635121 0.5888239741 S2 -0.0456008000 3 C9_1 C 0.2447240926 -0.1108597350 0.5711143763 C3 -0.4854364000 2 C11_1 C 0.0791439484 0.1643445928 0.5479885873 C3 0.0995224000 2 C0_1 C 0.4029430473 -0.2851959661 0.5723443070 C2 0.5043514000 1 C10_1 C 0.2257752041 -0.0054464950 0.5424266482 C3 -0.1193350000 2 C1_1 C 0.0310214476 0.3110060148 0.5239621934 C4 -0.1639421000 3 N2_1 N 0.5422287893 -0.4281456668 0.5734300800 N -0.4826460000 1 H8_1 H 0.3229073823 -0.0545190442 0.5185737204 H 0.1201610000 0 H1_1 H -0.2435995264 0.3474829020 0.5217269087 H 0.0677642000 0 H2_1 H 0.1421545207 0.2659304606 0.5000292228 H 0.0677642000 0 H3_1 H 0.1574521086 0.4353226383 0.5312841395 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_391 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.2414284425 _cell_length_b 3.8710927031 _cell_length_c 15.1884679696 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.2604261783 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0819154503 -0.0607839046 -0.0579894992 S2 -0.0456008000 3 C8_0 C -0.0768288643 0.0461987648 0.0529946352 C3 0.4517458000 2 C11_0 C -0.1022238155 0.0865943342 -0.0622492829 C3 0.0995224000 2 N0_0 N -0.0620040003 -0.0106023537 0.1065090762 N -0.5066723000 2 C9_0 C -0.0905146361 0.1987181632 0.0848287916 C3 -0.4854364000 2 C1_0 C -0.1141243429 0.0666341617 -0.1464344597 C4 -0.1639421000 3 C10_0 C -0.1048159803 0.2165064510 0.0183669407 C3 -0.1193350000 2 C2_0 C -0.0475320758 -0.1641167350 0.0904286615 C3 0.4659746000 2 H0_0 H -0.0613306603 0.0608388348 0.1728030030 H 0.3325750000 0 C0_0 C -0.0898318057 0.3245320106 0.1721870081 C2 0.5043514000 1 H1_0 H -0.1163663515 -0.2011745514 -0.1689046021 H 0.0677642000 0 H2_0 H -0.1092737104 0.2060547947 -0.2002355375 H 0.0677642000 0 H3_0 H -0.1260767723 0.1807779729 -0.1362780559 H 0.0677642000 0 H8_0 H -0.1166262129 0.3233612056 0.0309434309 H 0.1201610000 0 C3_0 C -0.0341174110 -0.2120152725 0.1618708715 C3 -0.3694294000 2 C7_0 C -0.0448630804 -0.2806227120 0.0054292968 C3 -0.1393062000 2 N2_0 N -0.0890387121 0.4342199346 0.2446008120 N -0.4826460000 1 N1_0 N -0.0345697183 -0.0846729188 0.2503065486 N 0.6580224000 2 C4_0 C -0.0194829987 -0.3817844349 0.1471143264 C3 -0.0094750000 2 C6_0 C -0.0302883961 -0.4458745898 -0.0075661335 C3 -0.1201610000 2 H7_0 H -0.0542137676 -0.2374747989 -0.0522556181 H 0.1201610000 0 O0_0 O -0.0221423495 -0.1233260077 0.3080322600 O1 -0.3770620000 2 O1_0 O -0.0474968593 0.0689842698 0.2679093102 O1 -0.3770620000 2 C5_0 C -0.0175378675 -0.5024249450 0.0637749034 C3 -0.1201610000 2 H4_0 H -0.0097453293 -0.4138586326 0.2033548949 H 0.1201610000 0 H6_0 H -0.0288342072 -0.5328404685 -0.0742713893 H 0.1201610000 0 H5_0 H -0.0062526989 -0.6402631443 0.0542590654 H 0.1201610000 0 H8_1 H -0.1349838208 -0.3146477291 -0.0317206057 H 0.1201610000 0 C10_1 C -0.1469482158 -0.2142327765 -0.0196302872 C3 -0.1193350000 2 C9_1 C -0.1612719460 -0.2083000813 -0.0860805196 C3 -0.4854364000 2 C11_1 C -0.1497206789 -0.0812267269 0.0603732908 C3 0.0995224000 2 C0_1 C -0.1618255793 -0.3375845882 -0.1730432948 C2 0.5043514000 1 C8_1 C -0.1751616101 -0.0618960439 -0.0548946309 C3 0.4517458000 2 S0_1 S -0.1702224593 0.0549895985 0.0555107722 S2 -0.0456008000 3 C1_1 C -0.1378534079 -0.0503959563 0.1444311639 C4 -0.1639421000 3 N2_1 N -0.1625708389 -0.4490759175 -0.2452557209 N -0.4826460000 1 N0_1 N -0.1900229321 -0.0150870846 -0.1089069748 N -0.5066723000 2 H1_1 H -0.1258063586 -0.1619531549 0.1350251621 H 0.0677642000 0 H2_1 H -0.1358493503 0.2199444829 0.1652204390 H 0.0677642000 0 H3_1 H -0.1426004553 -0.1864907881 0.1990565353 H 0.0677642000 0 C2_1 C -0.2047850344 0.1265464456 -0.0932059382 C3 0.4659746000 2 H0_1 H -0.1904064418 -0.0811063516 -0.1753901698 H 0.3325750000 0 C3_1 C -0.2179474354 0.1812949216 -0.1656477736 C3 -0.3694294000 2 C7_1 C -0.2079538356 0.2248422787 -0.0076564283 C3 -0.1393062000 2 N1_1 N -0.2167181323 0.0803562315 -0.2553163178 N 0.6580224000 2 C4_1 C -0.2330093550 0.3342469130 -0.1509496175 C3 -0.0094750000 2 C6_1 C -0.2229043864 0.3740285634 0.0052556976 C3 -0.1201610000 2 H7_1 H -0.1987894010 0.1764295129 0.0505604459 H 0.1201610000 0 O0_1 O -0.2284833873 0.1456464627 -0.3152979463 O1 -0.3770620000 2 O1_1 O -0.2038287266 -0.0768528779 -0.2720814775 O1 -0.3770620000 2 C5_1 C -0.2355379550 0.4320212464 -0.0665800575 C3 -0.1201610000 2 H4_1 H -0.2426278287 0.3718254640 -0.2076856705 H 0.1201610000 0 H6_1 H -0.2247509848 0.4443948425 0.0725890523 H 0.1201610000 0 H5_1 H -0.2473153898 0.5487093087 -0.0567682259 H 0.1201610000 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 15.2521005573 _cell_length_b 3.9762634036 _cell_length_c 38.7156190102 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1823708787 0.3777182468 0.3676223617 S2 -0.0456008000 3 C8_0 C -0.0800175160 0.5070123903 0.3810650350 C3 0.4517458000 2 C11_0 C -0.1415320113 0.1990161005 0.3299134927 C3 0.0995224000 2 N0_0 N -0.0599539555 0.6860643640 0.4102544751 N -0.5066723000 2 C9_0 C -0.0158123003 0.4048521792 0.3572513036 C3 -0.4854364000 2 C1_0 C -0.2022933759 0.0524092796 0.3037551676 C4 -0.1639421000 3 C10_0 C -0.0521894356 0.2297177096 0.3284419903 C3 -0.1193350000 2 C2_0 C -0.1108385271 0.8097637542 0.4365870645 C3 0.4659746000 2 H0_0 H 0.0051892465 0.7556034336 0.4133845754 H 0.3325750000 0 C0_0 C 0.0732096377 0.4889872498 0.3609994894 C2 0.5043514000 1 H1_0 H -0.2485216151 -0.1252323533 0.3155508135 H 0.0677642000 0 H2_0 H -0.1644878345 -0.0778515209 0.2836950386 H 0.0677642000 0 H3_0 H -0.2415862855 0.2489384013 0.2910226968 H 0.0677642000 0 H8_0 H -0.0125048874 0.1287576535 0.3075193465 H 0.1201610000 0 C3_0 C -0.0709538254 0.9992643503 0.4640260943 C3 -0.3694294000 2 C7_0 C -0.2023880313 0.7616715927 0.4385753186 C3 -0.1393062000 2 N2_0 N 0.1465807138 0.5703427349 0.3642098598 N -0.4826460000 1 N1_0 N 0.0195310723 1.0967070132 0.4634149334 N 0.6580224000 2 C4_0 C -0.1208884591 1.1105521336 0.4923547544 C3 -0.0094750000 2 C6_0 C -0.2505243223 0.8800403916 0.4663300850 C3 -0.1201610000 2 H7_0 H -0.2371540947 0.6299788636 0.4181372742 H 0.1201610000 0 O0_0 O 0.0486144785 1.2841863920 0.4865888932 O1 -0.3770620000 2 O1_0 O 0.0685189049 0.9950683454 0.4390661830 O1 -0.3770620000 2 C5_0 C -0.2098831352 1.0499496811 0.4937624066 C3 -0.1201610000 2 H4_0 H -0.0877862831 1.2491482988 0.5127334045 H 0.1201610000 0 H6_0 H -0.3211116776 0.8401134176 0.4664313956 H 0.1201610000 0 H5_0 H -0.2477496345 1.1416549443 0.5156333571 H 0.1201610000 0 H8_1 H -0.0738477264 0.4503633636 0.2640229419 H 0.1201610000 0 C10_1 C -0.0549368918 0.5528376502 0.2390851206 C3 -0.1193350000 2 C9_1 C -0.1107830203 0.5457604825 0.2094890389 C3 -0.4854364000 2 C11_1 C 0.0249450924 0.6975780793 0.2329579723 C3 0.0995224000 2 C0_1 C -0.1954062796 0.4041883138 0.2087607475 C2 0.5043514000 1 C8_1 C -0.0716451363 0.6945372927 0.1804323053 C3 0.4517458000 2 S0_1 S 0.0332789057 0.8287448016 0.1902518677 S2 -0.0456008000 3 C1_1 C 0.0998353224 0.7441245145 0.2572580520 C4 -0.1639421000 3 N2_1 N -0.2653798725 0.2826244690 0.2077009358 N -0.4826460000 1 N0_1 N -0.1153827240 0.7343978295 0.1497827495 N -0.5066723000 2 H1_1 H 0.1175058617 1.0106493993 0.2600869046 H 0.0677642000 0 H2_1 H 0.1585992490 0.6127034037 0.2478731037 H 0.0677642000 0 H3_1 H 0.0824186545 0.6443071203 0.2827936328 H 0.0677642000 0 C2_1 C -0.0904912621 0.8800119737 0.1192166345 C3 0.4659746000 2 H0_1 H -0.1811059502 0.6673713831 0.1494292405 H 0.3325750000 0 C3_1 C -0.1542129752 0.9411564021 0.0926766053 C3 -0.3694294000 2 C7_1 C -0.0032363824 0.9764703016 0.1120645079 C3 -0.1393062000 2 N1_1 N -0.2441132361 0.8377601060 0.0956295468 N 0.6580224000 2 C4_1 C -0.1301875862 1.1041565556 0.0618695309 C3 -0.0094750000 2 C6_1 C 0.0189745572 1.1353072149 0.0814724327 C3 -0.1201610000 2 H7_1 H 0.0490522477 0.9184460364 0.1302080071 H 0.1201610000 0 O0_1 O -0.2687263328 0.6760213757 0.1221328301 O1 -0.3770620000 2 O1_1 O -0.2962568989 0.9051582400 0.0717806873 O1 -0.3770620000 2 C5_1 C -0.0447120819 1.2047272048 0.0562625815 C3 -0.1201610000 2 H4_1 H -0.1810277366 1.1467695287 0.0426727014 H 0.1201610000 0 H6_1 H 0.0871921318 1.2053907445 0.0772111617 H 0.1201610000 0 H5_1 H -0.0275082208 1.3350935712 0.0325075596 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_393 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.4910855887 _cell_length_b 3.9442191212 _cell_length_c 30.2010106407 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.2576816724 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3184685286 0.6861198288 0.6120393010 S2 -0.0456008000 3 C8_0 C -1.2973087709 0.5590018987 0.5518222317 C3 0.4517458000 2 C11_0 C -1.3992476256 0.5220284830 0.6357707669 C3 0.0995224000 2 N0_0 N -1.2388444417 0.6275807678 0.5093431564 N -0.5066723000 2 C9_0 C -1.3511297848 0.3850274646 0.5507611643 C3 -0.4854364000 2 C1_0 C -1.4476708352 0.5588966326 0.6898977078 C4 -0.1639421000 3 C10_0 C -1.4086176526 0.3680974314 0.5988868675 C3 -0.1193350000 2 C2_0 C -1.1817071592 0.7955312558 0.5021801177 C3 0.4659746000 2 H0_0 H -1.2376288357 0.5676174082 0.4754665368 H 0.3325750000 0 C0_0 C -1.3474115882 0.2424189930 0.5068531625 C2 0.5043514000 1 H1_0 H -1.4270583250 0.4507428919 0.7133852764 H 0.0677642000 0 H2_0 H -1.4946933981 0.4269991764 0.6982165836 H 0.0677642000 0 H3_0 H -1.4593798427 0.8264032667 0.7005316783 H 0.0677642000 0 H8_0 H -1.4547444357 0.2386337512 0.6055545442 H 0.1201610000 0 C3_0 C -1.1317196194 0.8812223401 0.4524920236 C3 -0.3694294000 2 C7_0 C -1.1684176256 0.8903284189 0.5418389556 C3 -0.1393062000 2 N2_0 N -1.3434757195 0.1205075944 0.4701878908 N -0.4826460000 1 N1_0 N -1.1373870427 0.7869116563 0.4086966364 N 0.6580224000 2 C4_0 C -1.0734527309 1.0593735811 0.4445937543 C3 -0.0094750000 2 C6_0 C -1.1104631302 1.0637428659 0.5331355700 C3 -0.1201610000 2 H7_0 H -1.2027481052 0.8182472365 0.5801222502 H 0.1201610000 0 O0_0 O -1.0929994908 0.8785074313 0.3667277447 O1 -0.3770620000 2 O1_0 O -1.1868059414 0.6086898631 0.4132185886 O1 -0.3770620000 2 C5_0 C -1.0626639552 1.1518309693 0.4843463662 C3 -0.1201610000 2 H4_0 H -1.0370632264 1.1224261491 0.4064427167 H 0.1201610000 0 H6_0 H -1.1021251911 1.1289369934 0.5648766534 H 0.1201610000 0 H5_0 H -1.0172164333 1.2895091700 0.4773689550 H 0.1201610000 0 N2_1 N -1.3425639431 0.0974420745 0.7142733906 N -0.4826460000 1 C0_1 C -1.3463729365 0.0044389098 0.7523645622 C2 0.5043514000 1 C9_1 C -1.3493646490 -0.1052867573 0.7976689505 C3 -0.4854364000 2 C8_1 C -1.2958945715 -0.2746992383 0.7999007897 C3 0.4517458000 2 C10_1 C -1.4048947826 -0.0521992403 0.8459667305 C3 -0.1193350000 2 S0_1 S -1.3153509589 -0.3577214025 0.8613459126 S2 -0.0456008000 3 N0_1 N -1.2378609186 -0.3537342978 0.7576758090 N -0.5066723000 2 C11_1 C -1.3948066036 -0.1769788507 0.8842090072 C3 0.0995224000 2 H8_1 H -1.4501504100 0.0828253297 0.8518617170 H 0.1201610000 0 C2_1 C -1.1801356409 -0.5143794886 0.7506611996 C3 0.4659746000 2 H0_1 H -1.2347475193 -0.2762132760 0.7237990473 H 0.3325750000 0 C1_1 C -1.4417499915 -0.1643613310 0.9389095696 C4 -0.1639421000 3 C3_1 C -1.1251384718 -0.5468806926 0.7011240069 C3 -0.3694294000 2 C7_1 C -1.1709370866 -0.6539906435 0.7901391133 C3 -0.1393062000 2 H1_1 H -1.4192944881 -0.0284663189 0.9591881909 H 0.0677642000 0 H2_1 H -1.4551746735 -0.4189811161 0.9553349516 H 0.0677642000 0 H3_1 H -1.4879811213 -0.0328258065 0.9450296151 H 0.0677642000 0 N1_1 N -1.1270137065 -0.4140775122 0.6575440393 N 0.6580224000 2 C4_1 C -1.0651541183 -0.7059619517 0.6932926180 C3 -0.0094750000 2 C6_1 C -1.1117378763 -0.8146048194 0.7814573733 C3 -0.1201610000 2 H7_1 H -1.2108529514 -0.6386122159 0.8284621354 H 0.1201610000 0 O0_1 O -1.1794558812 -0.2639104555 0.6621243327 O1 -0.3770620000 2 O1_1 O -1.0767352834 -0.4465738923 0.6158019472 O1 -0.3770620000 2 C5_1 C -1.0580653447 -0.8394861674 0.7328211899 C3 -0.1201610000 2 H4_1 H -1.0244396616 -0.7202875742 0.6553050624 H 0.1201610000 0 H6_1 H -1.1075627933 -0.9227537163 0.8131046314 H 0.1201610000 0 H5_1 H -1.0113020759 -0.9633569478 0.7259077065 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_394 _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 7.4973865817 _cell_length_b 18.9610907308 _cell_length_c 16.4839781183 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4629098602 0.2029859714 0.7969399624 S2 -0.0456008000 3 C8_0 C -0.4433198118 0.1935648420 0.9009959835 C3 0.4517458000 2 C11_0 C -0.5443664394 0.2885076360 0.8044401106 C3 0.0995224000 2 N0_0 N -0.3837823848 0.1350007680 0.9418708730 N -0.5066723000 2 C9_0 C -0.5008953192 0.2554302173 0.9398528268 C3 -0.4854364000 2 C1_0 C -0.5838083204 0.3319856761 0.7314813803 C4 -0.1639421000 3 C10_0 C -0.5581308282 0.3083026023 0.8839298777 C3 -0.1193350000 2 C2_0 C -0.3020222497 0.0746780557 0.9150889101 C3 0.4659746000 2 H0_0 H -0.3982615005 0.1347389861 1.0043635794 H 0.3325750000 0 C0_0 C -0.4957264565 0.2669271241 1.0242825203 C2 0.5043514000 1 H1_0 H -0.6302699756 0.3839894046 0.7514053794 H 0.0677642000 0 H2_0 H -0.6868586473 0.3083788983 0.6926821089 H 0.0677642000 0 H3_0 H -0.4653025057 0.3394244657 0.6933349855 H 0.0677642000 0 H8_0 H -0.6070525426 0.3600137403 0.9018842189 H 0.1201610000 0 C3_0 C -0.2591450985 0.0189225965 0.9707426677 C3 -0.3694294000 2 C7_0 C -0.2544301667 0.0634547250 0.8330310327 C3 -0.1393062000 2 N2_0 N -0.4910067192 0.2795954501 1.0938194134 N -0.4826460000 1 N1_0 N -0.3003758973 0.0223375064 1.0554703427 N 0.6580224000 2 C4_0 C -0.1731816777 -0.0426621473 0.9434794136 C3 -0.0094750000 2 C6_0 C -0.1676251747 0.0029393674 0.8078579472 C3 -0.1201610000 2 H7_0 H -0.2815219073 0.1040699783 0.7882382564 H 0.1201610000 0 O0_0 O -0.3637593248 0.0789005146 1.0846578891 O1 -0.3770620000 2 O1_0 O -0.2734284311 -0.0303525007 1.0993280399 O1 -0.3770620000 2 C5_0 C -0.1254005375 -0.0508407143 0.8633139808 C3 -0.1201610000 2 H4_0 H -0.1445533854 -0.0834430681 0.9878260655 H 0.1201610000 0 H6_0 H -0.1331705857 -0.0023725868 0.7438382307 H 0.1201610000 0 H5_0 H -0.0571011974 -0.0987028200 0.8441926312 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_395 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9225025808 _cell_length_b 11.9769995422 _cell_length_c 14.7524358420 _cell_angle_alpha 71.1877263249 _cell_angle_beta 100.0602666801 _cell_angle_gamma 73.3184183470 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7485686459 0.2379077589 0.3773677730 S2 -0.0456008000 3 C8_0 C 0.6286973858 0.2154696167 0.2795957913 C3 0.4517458000 2 C11_0 C 0.7496744195 0.3812124011 0.2994980803 C3 0.0995224000 2 N0_0 N 0.5760088068 0.1142515849 0.2866253598 N -0.5066723000 2 C9_0 C 0.5895428038 0.3184455123 0.1888953631 C3 -0.4854364000 2 C1_0 C 0.8396839021 0.4531899458 0.3439049664 C4 -0.1639421000 3 C10_0 C 0.6605258749 0.4111991263 0.2016288703 C3 -0.1193350000 2 C2_0 C 0.6069244844 0.0055430352 0.3669496176 C3 0.4659746000 2 H0_0 H 0.4913616252 0.1195865454 0.2221068866 H 0.3325750000 0 C0_0 C 0.4896628601 0.3285970024 0.0957535125 C2 0.5043514000 1 H1_0 H 0.9098891603 0.4981274298 0.2938122495 H 0.0677642000 0 H2_0 H 0.9424373095 0.3907954415 0.4168303465 H 0.0677642000 0 H3_0 H 0.7381037375 0.5283189262 0.3554376500 H 0.0677642000 0 H8_0 H 0.6452246272 0.4962986467 0.1390792271 H 0.1201610000 0 C3_0 C 0.5267991100 -0.0841271964 0.3548030073 C3 -0.3694294000 2 C7_0 C 0.7172735641 -0.0255950203 0.4644494952 C3 -0.1393062000 2 N2_0 N 0.4066970141 0.3366300446 0.0184478698 N -0.4826460000 1 N1_0 N 0.4178679080 -0.0682796367 0.2600130329 N 0.6580224000 2 C4_0 C 0.5532726924 -0.1943205423 0.4371305245 C3 -0.0094750000 2 C6_0 C 0.7423518073 -0.1347400773 0.5441814680 C3 -0.1201610000 2 H7_0 H 0.7853051207 0.0363465918 0.4791256389 H 0.1201610000 0 O0_0 O 0.3552080674 -0.1510960271 0.2548646183 O1 -0.3770620000 2 O1_0 O 0.3881387884 0.0291607225 0.1826781515 O1 -0.3770620000 2 C5_0 C 0.6595515241 -0.2199244561 0.5313456387 C3 -0.1201610000 2 H4_0 H 0.4849924524 -0.2567801168 0.4236326865 H 0.1201610000 0 H6_0 H 0.8263006197 -0.1541052709 0.6182904986 H 0.1201610000 0 H5_0 H 0.6775524651 -0.3040410532 0.5953406795 H 0.1201610000 0 O0_1 O 0.9369897976 0.2002697192 0.5980876892 O1 -0.3770620000 2 N1_1 N 0.9922567342 0.1043802152 0.6777972950 N 0.6580224000 2 O1_1 O 0.9560935407 0.0065472204 0.6817707295 O1 -0.3770620000 2 C3_1 C 1.0992795593 0.1047702129 0.7665271856 C3 -0.3694294000 2 C2_1 C 1.1422724770 0.0083934855 0.8643235660 C3 0.4659746000 2 C4_1 C 1.1584565796 0.2075211284 0.7535783526 C3 -0.0094750000 2 N0_1 N 1.0908397579 -0.0939692450 0.8755060728 N -0.5066723000 2 C7_1 C 1.2351707775 0.0272139496 0.9458408661 C3 -0.1393062000 2 C5_1 C 1.2551523816 0.2196878103 0.8349104496 C3 -0.1201610000 2 H4_1 H 1.1252888312 0.2758959949 0.6773604842 H 0.1201610000 0 C8_1 C 1.1097678879 -0.1949442409 0.9592753326 C3 0.4517458000 2 H0_1 H 1.0238214107 -0.0900668604 0.8070562324 H 0.3325750000 0 C6_1 C 1.2894428825 0.1299126129 0.9314738600 C3 -0.1201610000 2 H7_1 H 1.2650682656 -0.0386869451 1.0224781481 H 0.1201610000 0 H5_1 H 1.3029825730 0.2980809824 0.8253758193 H 0.1201610000 0 S0_1 S 1.2233345129 -0.2284057414 1.0813066434 S2 -0.0456008000 3 C9_1 C 1.0384643791 -0.2887439064 0.9560702191 C3 -0.4854364000 2 H6_1 H 1.3592074953 0.1411184063 0.9964722499 H 0.1201610000 0 C11_1 C 1.1758255124 -0.3649336341 1.1287220357 C3 0.0995224000 2 C0_1 C 0.9427016097 -0.2888718794 0.8662974804 C2 0.5043514000 1 C10_1 C 1.0767025808 -0.3839066997 1.0531892269 C3 -0.1193350000 2 C1_1 C 1.2384086775 -0.4424709467 1.2387392437 C4 -0.1639421000 3 N2_1 N 0.8654106030 -0.2903771812 0.7915668048 N -0.4826460000 1 H8_1 H 1.0296432289 -0.4628088563 1.0663035356 H 0.1201610000 0 H1_1 H 1.3879131687 -0.4714965703 1.2705701701 H 0.0677642000 0 H2_1 H 1.1695033917 -0.3901914238 1.2794434340 H 0.0677642000 0 H3_1 H 1.2066374036 -0.5287062945 1.2518072615 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_396 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 49.3228777837 _cell_length_b 3.9260537842 _cell_length_c 39.6903517589 _cell_angle_alpha 90.0000000000 _cell_angle_beta 142.2291743197 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2061826057 0.4907452449 0.1877574256 S2 -0.0456008000 3 C8_0 C -0.1528491637 0.3419066752 0.2344544964 C3 0.4517458000 2 C11_0 C -0.1967788164 0.5946158515 0.2389779571 C3 0.0995224000 2 N0_0 N -0.1349570718 0.2045744414 0.2232779988 N -0.5066723000 2 C9_0 C -0.1286349956 0.3749387892 0.2882464003 C3 -0.4854364000 2 C1_0 C -0.2328547183 0.7420330378 0.2245558807 C4 -0.1639421000 3 C10_0 C -0.1543106453 0.5160652890 0.2897933525 C3 -0.1193350000 2 C2_0 C -0.1530422552 0.1308318433 0.1747330436 C3 0.4659746000 2 H0_0 H -0.1023938508 0.1217860109 0.2567692391 H 0.3325750000 0 C0_0 C -0.0840996275 0.2727708613 0.3350061954 C2 0.5043514000 1 H1_0 H -0.2564916346 0.5446646666 0.2092662211 H 0.0677642000 0 H2_0 H -0.2518517494 0.9372993060 0.1924124127 H 0.0677642000 0 H3_0 H -0.2184979935 0.8569625780 0.2613324841 H 0.0677642000 0 H8_0 H -0.1416692016 0.5534623039 0.3275907471 H 0.1201610000 0 C3_0 C -0.1271771013 -0.0426658281 0.1750900070 C3 -0.3694294000 2 C7_0 C -0.1969183911 0.2162607418 0.1226311650 C3 -0.1393062000 2 N2_0 N -0.0471043323 0.1864478584 0.3737981705 N -0.4826460000 1 N1_0 N -0.0831287324 -0.1638355433 0.2245972736 N 0.6580224000 2 C4_0 C -0.1448310537 -0.1125231534 0.1257605025 C3 -0.0094750000 2 C6_0 C -0.2137187365 0.1396299797 0.0746367157 C3 -0.1201610000 2 H7_0 H -0.2186387045 0.3477967428 0.1188232750 H 0.1201610000 0 O0_0 O -0.0646104710 -0.0978657629 0.2706705732 O1 -0.3770620000 2 O1_0 O -0.0640560429 -0.3364551441 0.2212319981 O1 -0.3770620000 2 C5_0 C -0.1877583538 -0.0232546612 0.0755952977 C3 -0.1201610000 2 H4_0 H -0.1234853957 -0.2420510918 0.1288030593 H 0.1201610000 0 H6_0 H -0.2479243370 0.2091291182 0.0358159121 H 0.1201610000 0 H5_0 H -0.2010184884 -0.0817269526 0.0376955435 H 0.1201610000 0 N2_1 N -0.2927029725 0.7020834677 0.0377958208 N -0.4826460000 1 C0_1 C -0.3280535249 0.8247897636 0.0038538842 C2 0.5043514000 1 C9_1 C -0.3714007648 0.9573530634 -0.0380918642 C3 -0.4854364000 2 C8_1 C -0.3994511821 0.9248987204 -0.0376521714 C3 0.4517458000 2 C10_1 C -0.3928022259 1.1142613892 -0.0871890574 C3 -0.1193350000 2 S0_1 S -0.4513185015 1.0853740073 -0.0979841175 S2 -0.0456008000 3 N0_1 N -0.3858756879 0.7785191125 0.0053113936 N -0.5066723000 2 C11_1 C -0.4361210953 1.1963092190 -0.1238883168 C3 0.0995224000 2 H8_1 H -0.3760656546 1.1672776547 -0.0944271020 H 0.1201610000 0 C2_1 C -0.4066770876 0.7365187827 0.0152294880 C3 0.4659746000 2 H0_1 H -0.3540301821 0.6797058046 0.0370796266 H 0.3325750000 0 C1_1 C -0.4692627305 1.3487027052 -0.1797706047 C4 -0.1639421000 3 C3_1 C -0.3841032110 0.5709893302 0.0647312794 C3 -0.3694294000 2 C7_1 C -0.4502235087 0.8502809707 -0.0211039562 C3 -0.1393062000 2 H1_1 H -0.4940942933 1.1592335731 -0.2118447549 H 0.0677642000 0 H2_1 H -0.4526886520 1.4448018392 -0.1861623755 H 0.0677642000 0 H3_1 H -0.4873830470 1.5598754922 -0.1858325432 H 0.0677642000 0 N1_1 N -0.3414493604 0.4175132371 0.1029232505 N 0.6580224000 2 C4_1 C -0.4039257392 0.5456081849 0.0771746200 C3 -0.0094750000 2 C6_1 C -0.4693828827 0.8138502910 -0.0085339043 C3 -0.1201610000 2 H7_1 H -0.4698433229 0.9710749640 -0.0599638070 H 0.1201610000 0 O0_1 O -0.3207588658 0.4471588376 0.0956000192 O1 -0.3770620000 2 O1_1 O -0.3254928197 0.2513216907 0.1425658033 O1 -0.3770620000 2 C5_1 C -0.4461298015 0.6665894241 0.0412690073 C3 -0.1201610000 2 H4_1 H -0.3849614089 0.4261536211 0.1158088405 H 0.1201610000 0 H6_1 H -0.5031925185 0.9038248470 -0.0385124620 H 0.1201610000 0 H5_1 H -0.4608979113 0.6442350054 0.0516818329 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_397 _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 3.8685628789 _cell_length_b 7.3627224291 _cell_length_c 20.8829884098 _cell_angle_alpha 99.3589209065 _cell_angle_beta 93.3449918782 _cell_angle_gamma 88.3182494913 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9844746208 0.9086468206 0.6709967758 S2 -0.0456008000 3 C8_0 C 0.8360469874 1.1337682717 0.6908708226 C3 0.4517458000 2 C11_0 C 0.8597310278 0.9007552150 0.5893446655 C3 0.0995224000 2 N0_0 N 0.8844043486 1.2416753213 0.7509467659 N -0.5066723000 2 C9_0 C 0.6938656688 1.1991102785 0.6357455653 C3 -0.4854364000 2 C1_0 C 0.9079558621 0.7301583322 0.5411813571 C4 -0.1639421000 3 C10_0 C 0.7125689758 1.0650021965 0.5783201478 C3 -0.1193350000 2 C2_0 C 0.8788098945 1.1912135756 0.8113368047 C3 0.4659746000 2 H0_0 H 0.9485929192 1.3777183881 0.7530003631 H 0.3325750000 0 C0_0 C 0.5355982287 1.3747533929 0.6382495563 C2 0.5043514000 1 H1_0 H 0.7819004036 0.6129189741 0.5558221274 H 0.0677642000 0 H2_0 H 1.1827619093 0.6917342209 0.5365616723 H 0.0677642000 0 H3_0 H 0.7963739648 0.7514564153 0.4933554107 H 0.0677642000 0 H8_0 H 0.6150477873 1.0902767708 0.5306407118 H 0.1201610000 0 C3_0 C 0.9989528784 1.3129039077 0.8683367122 C3 -0.3694294000 2 C7_0 C 0.7502147614 1.0199544279 0.8202761330 C3 -0.1393062000 2 N2_0 N 0.3963127351 1.5188431366 0.6404212088 N -0.4826460000 1 N1_0 N 1.1423579295 1.4889054326 0.8653422451 N 0.6580224000 2 C4_0 C 0.9857358837 1.2621562626 0.9301448243 C3 -0.0094750000 2 C6_0 C 0.7376722340 0.9728012052 0.8815927214 C3 -0.1201610000 2 H7_0 H 0.6515065743 0.9249464214 0.7781501305 H 0.1201610000 0 O0_0 O 1.1274376323 1.5491257713 0.8118219734 O1 -0.3770620000 2 O1_0 O 1.2825148113 1.5785626064 0.9155302821 O1 -0.3770620000 2 C5_0 C 0.8551323530 1.0943749530 0.9370953994 C3 -0.1201610000 2 H4_0 H 1.0774577350 1.3587767651 0.9722505889 H 0.1201610000 0 H6_0 H 0.6276570604 0.8412464340 0.8863658281 H 0.1201610000 0 H5_0 H 0.8392985276 1.0590440872 0.9854478237 H 0.1201610000 0 H8_1 H 1.2684174749 0.9493181688 0.4551993038 H 0.1201610000 0 C10_1 C 1.1519680844 0.9703024097 0.4082691327 C3 -0.1193350000 2 C9_1 C 1.1517377801 0.8316031446 0.3520022938 C3 -0.4854364000 2 C11_1 C 0.9919707419 1.1315947001 0.3975203417 C3 0.0995224000 2 C0_1 C 1.3122211465 0.6568662315 0.3494130527 C2 0.5043514000 1 C8_1 C 0.9806365350 0.8904295472 0.2975920143 C3 0.4517458000 2 S0_1 S 0.8369470369 1.1159781079 0.3169470439 S2 -0.0456008000 3 C1_1 C 0.9460670325 1.3039089661 0.4449260810 C4 -0.1639421000 3 N2_1 N 1.4507865067 0.5122090085 0.3461036041 N -0.4826460000 1 N0_1 N 0.9379223362 0.7759519863 0.2391728324 N -0.5066723000 2 H1_1 H 0.6713571912 1.3400439626 0.4512209103 H 0.0677642000 0 H2_1 H 1.0632676369 1.4211796487 0.4286085216 H 0.0677642000 0 H3_1 H 1.0683936456 1.2861111545 0.4923403776 H 0.0677642000 0 C2_1 C 0.7789406843 0.8002605024 0.1807419128 C3 0.4659746000 2 H0_1 H 1.0354907440 0.6423130151 0.2373144281 H 0.3325750000 0 C3_1 C 0.7657645620 0.6494623228 0.1276007595 C3 -0.3694294000 2 C7_1 C 0.6227398718 0.9684951566 0.1690237391 C3 -0.1393062000 2 N1_1 N 0.9231910536 0.4728088971 0.1320798089 N 0.6580224000 2 C4_1 C 0.6020490908 0.6708027824 0.0673178312 C3 -0.0094750000 2 C6_1 C 0.4614217567 0.9863154906 0.1093325470 C3 -0.1201610000 2 H7_1 H 0.6280386905 1.0882709015 0.2071344779 H 0.1201610000 0 O0_1 O 1.0800398220 0.4451224824 0.1848159277 O1 -0.3770620000 2 O1_1 O 0.9070237156 0.3490960526 0.0835591977 O1 -0.3770620000 2 C5_1 C 0.4498794919 0.8370952507 0.0579414212 C3 -0.1201610000 2 H4_1 H 0.5982188922 0.5532552837 0.0283648916 H 0.1201610000 0 H6_1 H 0.3405082491 1.1182014088 0.1029112793 H 0.1201610000 0 H5_1 H 0.3217301387 0.8502658899 0.0110735441 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_398 _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 39.0298604854 _cell_length_b 3.9194293872 _cell_length_c 15.3997985503 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9810413458 0.4839309064 0.9557274870 S2 -0.0456008000 3 C8_0 C 0.9896200522 0.5950943933 1.0621406944 C3 0.4517458000 2 C11_0 C 0.9404652677 0.3297492703 0.9808486960 C3 0.0995224000 2 N0_0 N 1.0185059273 0.7531615637 1.0932584843 N -0.5066723000 2 C9_0 C 0.9617246544 0.5097641886 1.1154110241 C3 -0.4854364000 2 C1_0 C 0.9177626277 0.1955584752 0.9111404244 C4 -0.1639421000 3 C10_0 C 0.9341975595 0.3586169834 1.0678899342 C3 -0.1193350000 2 C2_0 C 1.0487377852 0.8405129319 1.0539446098 C3 0.4659746000 2 H0_0 H 1.0180000815 0.8309937292 1.1575982765 H 0.3325750000 0 C0_0 C 0.9604997850 0.5809113190 1.2050380917 C2 0.5043514000 1 H1_0 H 0.9304676743 -0.0034056631 0.8726684811 H 0.0677642000 0 H2_0 H 0.9102964388 0.3977968762 0.8654306217 H 0.0677642000 0 H3_0 H 0.8945447198 0.0874950563 0.9401665422 H 0.0677642000 0 H8_0 H 0.9104601069 0.2754591284 1.0981528391 H 0.1201610000 0 C3_0 C 1.0749003651 1.0148724810 1.1022102762 C3 -0.3694294000 2 C7_0 C 1.0562154305 0.7657988080 0.9662175718 C3 -0.1393062000 2 N2_0 N 0.9588650304 0.6448908493 1.2792517466 N -0.4826460000 1 N1_0 N 1.0699743391 1.1310177573 1.1896160946 N 0.6580224000 2 C4_0 C 1.1067275551 1.0899248196 1.0641566293 C3 -0.0094750000 2 C6_0 C 1.0874553409 0.8495425488 0.9297328406 C3 -0.1201610000 2 H7_0 H 1.0377613609 0.6357136141 0.9250119622 H 0.1201610000 0 O0_0 O 1.0931798791 1.2983335769 1.2257626250 O1 -0.3770620000 2 O1_0 O 1.0419736051 1.0674190062 1.2280053615 O1 -0.3770620000 2 C5_0 C 1.1133231733 1.0083501969 0.9786007328 C3 -0.1201610000 2 H4_0 H 1.1256169677 1.2177117751 1.1045065236 H 0.1201610000 0 H6_0 H 1.0914671572 0.7879556490 0.8615203177 H 0.1201610000 0 H5_0 H 1.1381152917 1.0696627809 0.9500597434 H 0.1201610000 0 H4_1 H 0.8745205204 0.7823558337 1.1181449836 H 0.1201610000 0 C4_1 C 0.8556453421 0.6537561531 1.1584063504 C3 -0.0094750000 2 C3_1 C 0.8246981953 0.5572194785 1.1187810001 C3 -0.3694294000 2 C5_1 C 0.8615126426 0.5884306661 1.2452056167 C3 -0.1201610000 2 N1_1 N 0.8209791037 0.6430529734 1.0286919744 N 0.6580224000 2 C2_1 C 0.7983527680 0.3876584678 1.1675895689 C3 0.4659746000 2 C6_1 C 0.8358423551 0.4252318932 1.2937876875 C3 -0.1201610000 2 H5_1 H 0.8856279527 0.6650584697 1.2750186327 H 0.1201610000 0 O0_1 O 0.8446295514 0.7980459661 0.9910961232 O1 -0.3770620000 2 O1_1 O 0.7937085970 0.5622259617 0.9889693971 O1 -0.3770620000 2 N0_1 N 0.7685055589 0.2930040932 1.1275751900 N -0.5066723000 2 C7_1 C 0.8051814981 0.3274307376 1.2563791669 C3 -0.1393062000 2 H6_1 H 0.8394776796 0.3745213545 1.3626705815 H 0.1201610000 0 C8_1 C 0.7392148576 0.1415185435 1.1582594590 C3 0.4517458000 2 H0_1 H 0.7685575449 0.3624096024 1.0625060692 H 0.3325750000 0 H7_1 H 0.7865246807 0.2000459091 1.2975492053 H 0.1201610000 0 S0_1 S 0.7311377409 0.0013683221 1.2626654074 S2 -0.0456008000 3 C9_1 C 0.7105745058 0.0830699280 1.1051530427 C3 -0.4854364000 2 C11_1 C 0.6899310437 -0.1338760628 1.2367576861 C3 0.0995224000 2 C0_1 C 0.7088268193 0.2000236818 1.0187144665 C2 0.5043514000 1 C10_1 C 0.6830655795 -0.0763359742 1.1508792213 C3 -0.1193350000 2 C1_1 C 0.6671856374 -0.2780509859 1.3051881363 C4 -0.1639421000 3 N2_1 N 0.7073471404 0.3122409291 0.9482553125 N -0.4826460000 1 H8_1 H 0.6589777500 -0.1474725465 1.1203390958 H 0.1201610000 0 H1_1 H 0.6454903285 -0.4106573820 1.2749171244 H 0.0677642000 0 H2_1 H 0.6805898794 -0.4587874613 1.3476512223 H 0.0677642000 0 H3_1 H 0.6569323888 -0.0751511063 1.3471833287 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_399 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.4896607587 _cell_length_b 23.5858342698 _cell_length_c 7.1732003511 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.9926714275 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9506567409 0.8682721481 -0.3365747610 S2 -0.0456008000 3 C8_0 C -1.0668495746 0.8560807636 -0.3441708387 C3 0.4517458000 2 C11_0 C -0.9689191021 0.9404361735 -0.2985633500 C3 0.0995224000 2 N0_0 N -1.1063669307 0.8046021706 -0.3686489132 N -0.5066723000 2 C9_0 C -1.1176388173 0.9074345622 -0.3233301693 C3 -0.4854364000 2 C1_0 C -0.8887865836 0.9767473611 -0.2713044027 C4 -0.1639421000 3 C10_0 C -1.0607340723 0.9549067045 -0.2961888431 C3 -0.1193350000 2 C2_0 C -1.0736990711 0.7502257211 -0.3612389040 C3 0.4659746000 2 H0_0 H -1.1743359358 0.8049098212 -0.3916290418 H 0.3325750000 0 C0_0 C -1.2134012600 0.9116557991 -0.3334071244 C2 0.5043514000 1 H1_0 H -0.8287297560 0.9760766247 -0.3988382319 H 0.0677642000 0 H2_0 H -0.8620326999 0.9628041691 -0.1476444154 H 0.0677642000 0 H3_0 H -0.9128354726 1.0207716456 -0.2465997769 H 0.0677642000 0 H8_0 H -1.0888740603 0.9978964284 -0.2754826570 H 0.1201610000 0 C3_0 C -1.1332731584 0.7030459568 -0.3807517700 C3 -0.3694294000 2 C7_0 C -0.9830672192 0.7370388735 -0.3319820404 C3 -0.1393062000 2 N2_0 N -1.2923161135 0.9157213376 -0.3458885968 N -0.4826460000 1 N1_0 N -1.2238087888 0.7098275350 -0.4250301563 N 0.6580224000 2 C4_0 C -1.1034749195 0.6469202388 -0.3632371059 C3 -0.0094750000 2 C6_0 C -0.9543953594 0.6815154724 -0.3195359201 C3 -0.1201610000 2 H7_0 H -0.9337398522 0.7704703114 -0.3169372793 H 0.1201610000 0 O0_0 O -1.2692833432 0.6668606020 -0.4510101808 O1 -0.3770620000 2 O1_0 O -1.2554689994 0.7593357135 -0.4417753825 O1 -0.3770620000 2 C5_0 C -1.0147786732 0.6359829274 -0.3328613825 C3 -0.1201610000 2 H4_0 H -1.1523235785 0.6130957016 -0.3773057626 H 0.1201610000 0 H6_0 H -0.8839914049 0.6734874616 -0.2969436597 H 0.1201610000 0 H5_0 H -0.9907384280 0.5927238199 -0.3207710572 H 0.1201610000 0 O1_1 O -0.7785308371 0.8132521466 -0.2108777660 O1 -0.3770620000 2 N1_1 N -0.7342943100 0.7705989214 -0.1784465951 N 0.6580224000 2 O0_1 O -0.7715230618 0.7215665039 -0.1668974116 O1 -0.3770620000 2 C3_1 C -0.6393120697 0.7766755358 -0.1554630592 C3 -0.3694294000 2 C2_1 C -0.5796224988 0.7290063571 -0.1425450141 C3 0.4659746000 2 C4_1 C -0.6049703176 0.8324545368 -0.1562910605 C3 -0.0094750000 2 N0_1 N -0.6136322082 0.6749120289 -0.1487493337 N -0.5066723000 2 C7_1 C -0.4864214230 0.7413652382 -0.1270217887 C3 -0.1393062000 2 C5_1 C -0.5127471931 0.8426450746 -0.1449255873 C3 -0.1201610000 2 H4_1 H -0.6540235304 0.8665903190 -0.1661731032 H 0.1201610000 0 C8_1 C -0.5680843138 0.6235822274 -0.1761184700 C3 0.4517458000 2 H0_1 H -0.6845304201 0.6753941755 -0.1541093852 H 0.3325750000 0 C6_1 C -0.4537567290 0.7965266503 -0.1291302839 C3 -0.1201610000 2 H7_1 H -0.4383390851 0.7072900526 -0.1117718386 H 0.1201610000 0 H5_1 H -0.4854840837 0.8856954979 -0.1471610985 H 0.1201610000 0 S0_1 S -0.4529353797 0.6097153224 -0.1637538609 S2 -0.0456008000 3 C9_1 C -0.6108648075 0.5738023385 -0.2235423324 C3 -0.4854364000 2 H6_1 H -0.3816366496 0.8040543423 -0.1151132380 H 0.1201610000 0 C11_1 C -0.4595800468 0.5389555351 -0.2257401434 C3 0.0995224000 2 C0_1 C -0.7039668325 0.5725767166 -0.2507948034 C2 0.5043514000 1 C10_1 C -0.5479051492 0.5261812005 -0.2510082420 C3 -0.1193350000 2 C1_1 C -0.3739048595 0.5020520190 -0.2478235834 C4 -0.1639421000 3 N2_1 N -0.7810895806 0.5721377362 -0.2755340266 N -0.4826460000 1 H8_1 H -0.5696792451 0.4840775640 -0.2853285559 H 0.1201610000 0 H1_1 H -0.3361923103 0.5105056624 -0.1351043371 H 0.0677642000 0 H2_1 H -0.3954736356 0.4573537234 -0.2377189502 H 0.0677642000 0 H3_1 H -0.3233884872 0.5085964923 -0.3878415271 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_400 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.0242724509 _cell_length_b 10.7104270258 _cell_length_c 9.3737569238 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.5028756879 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4150701371 0.1509321959 -0.1502667586 S2 -0.0456008000 3 C8_0 C -0.3254072257 0.2407944602 -0.2802474323 C3 0.4517458000 2 C11_0 C -0.4955898167 0.2793703547 -0.0737492710 C3 0.0995224000 2 N0_0 N -0.2400336978 0.1985315229 -0.3899169875 N -0.5066723000 2 C9_0 C -0.3572697153 0.3669917105 -0.2623127019 C3 -0.4854364000 2 C1_0 C -0.5931115508 0.2624568189 0.0533020258 C4 -0.1639421000 3 C10_0 C -0.4546332860 0.3862258918 -0.1459594277 C3 -0.1193350000 2 C2_0 C -0.1997043881 0.0797431715 -0.4247925193 C3 0.4659746000 2 H0_0 H -0.2006038042 0.2628989276 -0.4672109997 H 0.3325750000 0 C0_0 C -0.2996338860 0.4630730675 -0.3511048340 C2 0.5043514000 1 H1_0 H -0.6355433366 0.3523853751 0.0825732945 H 0.0677642000 0 H2_0 H -0.5652485018 0.2262990527 0.1497747770 H 0.0677642000 0 H3_0 H -0.6567401953 0.1973427157 0.0276503941 H 0.0677642000 0 H8_0 H -0.4932431844 0.4774272021 -0.1195878257 H 0.1201610000 0 C3_0 C -0.1309845327 0.0539697640 -0.5665291420 C3 -0.3694294000 2 C7_0 C -0.2228497343 -0.0211174773 -0.3261594699 C3 -0.1393062000 2 N2_0 N -0.2508500171 0.5431638103 -0.4240710550 N -0.4826460000 1 N1_0 N -0.0943786403 0.1505823267 -0.6731609981 N 0.6580224000 2 C4_0 C -0.0938519364 -0.0678298457 -0.6069699812 C3 -0.0094750000 2 C6_0 C -0.1843318300 -0.1405690434 -0.3675389837 C3 -0.1201610000 2 H7_0 H -0.2661700200 -0.0045176680 -0.2132798975 H 0.1201610000 0 O0_0 O -0.0457491989 0.1208986435 -0.7992594721 O1 -0.3770620000 2 O1_0 O -0.1113574435 0.2639273849 -0.6354028637 O1 -0.3770620000 2 C5_0 C -0.1210868151 -0.1654278327 -0.5088142753 C3 -0.1201610000 2 H4_0 H -0.0414041579 -0.0826793860 -0.7157989317 H 0.1201610000 0 H6_0 H -0.2021490723 -0.2160164178 -0.2878624577 H 0.1201610000 0 H5_0 H -0.0910506981 -0.2594144028 -0.5400762405 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_401 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8765019844 _cell_length_b 8.1021160274 _cell_length_c 11.1195498789 _cell_angle_alpha 93.8072447566 _cell_angle_beta 78.5461083616 _cell_angle_gamma 61.3181268823 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0895730959 0.7393000357 0.6126422847 S2 -0.0456008000 3 C8_0 C 0.0876871932 0.5435202795 0.6638925602 C3 0.4517458000 2 C11_0 C 0.2514071978 0.6058439574 0.4676028793 C3 0.0995224000 2 N0_0 N -0.0246971214 0.5437526159 0.7754357881 N -0.5066723000 2 C9_0 C 0.2119800036 0.3789867732 0.5706372677 C3 -0.4854364000 2 C1_0 C 0.3128890178 0.7006146959 0.3717332555 C4 -0.1639421000 3 C10_0 C 0.3035125833 0.4175765093 0.4601292858 C3 -0.1193350000 2 C2_0 C -0.1291987469 0.6790304540 0.8830846035 C3 0.4659746000 2 H0_0 H -0.0352857029 0.4221919310 0.7837066321 H 0.3325750000 0 C0_0 C 0.2407385258 0.1972466425 0.5868458630 C2 0.5043514000 1 H1_0 H 0.3648066440 0.7905411226 0.4112702533 H 0.0677642000 0 H2_0 H 0.1874463812 0.7931050689 0.3339500945 H 0.0677642000 0 H3_0 H 0.4337288722 0.5913392803 0.2937497508 H 0.0677642000 0 H8_0 H 0.4086657916 0.3062426835 0.3795928035 H 0.1201610000 0 C3_0 C -0.2420324512 0.6456183393 0.9870530509 C3 -0.3694294000 2 C7_0 C -0.1294214807 0.8535479138 0.8997737294 C3 -0.1393062000 2 N2_0 N 0.2628963207 0.0473261151 0.6026080580 N -0.4826460000 1 N1_0 N -0.2498426004 0.4722409510 0.9849519446 N 0.6580224000 2 C4_0 C -0.3481089065 0.7826426738 1.0982664020 C3 -0.0094750000 2 C6_0 C -0.2346977957 0.9862727452 1.0101865327 C3 -0.1201610000 2 H7_0 H -0.0416492830 0.8843456260 0.8259164940 H 0.1201610000 0 O0_0 O -0.1566197937 0.3431421535 0.8874157301 O1 -0.3770620000 2 O1_0 O -0.3460986393 0.4500263005 1.0797578973 O1 -0.3770620000 2 C5_0 C -0.3453834230 0.9518059425 1.1103595200 C3 -0.1201610000 2 H4_0 H -0.4311834599 0.7499877804 1.1737808209 H 0.1201610000 0 H6_0 H -0.2309553112 1.1191873680 1.0182784264 H 0.1201610000 0 H5_0 H -0.4255316745 1.0553812097 1.1975337781 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_402 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.8634017575 _cell_length_b 17.0179477011 _cell_length_c 16.4320575269 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.1029628549 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.9271915252 -0.4332272935 -0.5882833684 S2 -0.0456008000 3 C8_0 C 1.8623966776 -0.3595608255 -0.6423123549 C3 0.4517458000 2 C11_0 C 1.8598109458 -0.5074993804 -0.6418855655 C3 0.0995224000 2 N0_0 N 1.8778679942 -0.2799434161 -0.6352502289 N -0.5066723000 2 C9_0 C 1.7900595055 -0.3926287981 -0.6997135691 C3 -0.4854364000 2 C1_0 C 1.8932333743 -0.5914903344 -0.6280058913 C4 -0.1639421000 3 C10_0 C 1.7884865986 -0.4764280200 -0.6980985120 C3 -0.1193350000 2 C2_0 C 1.9318429746 -0.2345988488 -0.5809949299 C3 0.4659746000 2 H0_0 H 1.8362283437 -0.2453289012 -0.6761495604 H 0.3325750000 0 C0_0 C 1.7345328867 -0.3450634748 -0.7551639674 C2 0.5043514000 1 H1_0 H 1.8494080793 -0.6080501492 -0.5605886501 H 0.0677642000 0 H2_0 H 2.0205872943 -0.6039985143 -0.6503069196 H 0.0677642000 0 H3_0 H 1.8348749312 -0.6294095332 -0.6637033768 H 0.0677642000 0 H8_0 H 1.7388195064 -0.5117114848 -0.7392467846 H 0.1201610000 0 C3_0 C 1.9285586892 -0.1505533384 -0.5868431366 C3 -0.3694294000 2 C7_0 C 1.9904227989 -0.2660555475 -0.5165488522 C3 -0.1393062000 2 N2_0 N 1.6954008583 -0.3023923443 -0.8011712169 N -0.4826460000 1 N1_0 N 1.8665385687 -0.1101452308 -0.6463453134 N 0.6580224000 2 C4_0 C 1.9839520419 -0.1032026274 -0.5315493889 C3 -0.0094750000 2 C6_0 C 2.0424109960 -0.2183462437 -0.4620697723 C3 -0.1201610000 2 H7_0 H 1.9946504431 -0.3294015739 -0.5092850681 H 0.1201610000 0 O0_0 O 1.8154644223 -0.1495488318 -0.6986876014 O1 -0.3770620000 2 O1_0 O 1.8613484953 -0.0368324399 -0.6455931136 O1 -0.3770620000 2 C5_0 C 2.0403588944 -0.1360335396 -0.4694062820 C3 -0.1201610000 2 H4_0 H 1.9797434903 -0.0401482637 -0.5403990246 H 0.1201610000 0 H6_0 H 2.0858777590 -0.2441200636 -0.4124766590 H 0.1201610000 0 H5_0 H 2.0817616476 -0.0990597835 -0.4261506776 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_403 _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 39.8199332960 _cell_length_b 30.4773102676 _cell_length_c 3.9031853385 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5420369867 -0.5368741207 -1.2117452354 S2 -0.0456008000 3 C8_0 C -0.5723899876 -0.5746514883 -1.0957287443 C3 0.4517458000 2 C11_0 C -0.5715212952 -0.4993256333 -1.3627536807 C3 0.0995224000 2 N0_0 N -0.5678477835 -0.6146076634 -0.9410819501 N -0.5066723000 2 C9_0 C -0.6043302228 -0.5581432182 -1.1760863444 C3 -0.4854364000 2 C1_0 C -0.5606757959 -0.4560178397 -1.5019974914 C4 -0.1639421000 3 C10_0 C -0.6033446572 -0.5155047872 -1.3266851648 C3 -0.1193350000 2 C2_0 C -0.5395700899 -0.6370099524 -0.8449768862 C3 0.4659746000 2 H0_0 H -0.5894603750 -0.6314700686 -0.8709624099 H 0.3325750000 0 C0_0 C -0.6337252229 -0.5820922403 -1.1014014692 C2 0.5043514000 1 H1_0 H -0.5381648400 -0.4589224739 -1.6633446892 H 0.0677642000 0 H2_0 H -0.5551541026 -0.4322786124 -1.2973902611 H 0.0677642000 0 H3_0 H -0.5810451189 -0.4419209311 -1.6561296869 H 0.0677642000 0 H8_0 H -0.6257050277 -0.4978802603 -1.4091328979 H 0.1201610000 0 C3_0 C -0.5424305008 -0.6779372184 -0.6658736381 C3 -0.3694294000 2 C7_0 C -0.5066681596 -0.6221705521 -0.9155585605 C3 -0.1393062000 2 N2_0 N -0.6573117425 -0.6031873120 -1.0310359123 N -0.4826460000 1 N1_0 N -0.5741326340 -0.6962743870 -0.5663589205 N 0.6580224000 2 C4_0 C -0.5136497109 -0.7017126438 -0.5716154223 C3 -0.0094750000 2 C6_0 C -0.4786432904 -0.6460872311 -0.8200780626 C3 -0.1201610000 2 H7_0 H -0.5031303875 -0.5918917207 -1.0582189665 H 0.1201610000 0 O0_0 O -0.6010806824 -0.6773075079 -0.6552740089 O1 -0.3770620000 2 O1_0 O -0.5745212583 -0.7304628857 -0.3902211732 O1 -0.3770620000 2 C5_0 C -0.4819352738 -0.6862220543 -0.6464918197 C3 -0.1201610000 2 H4_0 H -0.5173882015 -0.7325273322 -0.4367581216 H 0.1201610000 0 H6_0 H -0.4536893345 -0.6341888087 -0.8869027558 H 0.1201610000 0 H5_0 H -0.4597145077 -0.7046977156 -0.5720397320 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_404 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9201361842 _cell_length_b 20.8936220567 _cell_length_c 14.5170762390 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.7654968940 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5546838126 0.7098173381 0.4131528179 S2 -0.0456008000 3 C8_0 C -0.7030875254 0.7347143516 0.3066024292 C3 0.4517458000 2 C11_0 C -0.6288130398 0.6297925721 0.3888552028 C3 0.0995224000 2 N0_0 N -0.7275718153 0.7964635685 0.2747077609 N -0.5066723000 2 C9_0 C -0.8105932841 0.6816865760 0.2542325744 C3 -0.4854364000 2 C1_0 C -0.5430716888 0.5800178200 0.4589875075 C4 -0.1639421000 3 C10_0 C -0.7670403352 0.6226341944 0.3022752074 C3 -0.1193350000 2 C2_0 C -0.6263645941 0.8535885393 0.3118980375 C3 0.4659746000 2 H0_0 H -0.8474212667 0.8029787890 0.2112183854 H 0.3325750000 0 C0_0 C -0.9466419233 0.6868267502 0.1640969092 C2 0.5043514000 1 H1_0 H -0.7746235781 0.5615139165 0.4914509562 H 0.0677642000 0 H2_0 H -0.3750804447 0.5987208055 0.5136491404 H 0.0677642000 0 H3_0 H -0.4141783733 0.5394814932 0.4263163837 H 0.0677642000 0 H8_0 H -0.8384969870 0.5763607518 0.2736694281 H 0.1201610000 0 C3_0 C -0.7054382427 0.9124478949 0.2651633583 C3 -0.3694294000 2 C7_0 C -0.4442175925 0.8587143432 0.3963877828 C3 -0.1393062000 2 N2_0 N -1.0610787564 0.6909617350 0.0893705650 N -0.4826460000 1 N1_0 N -0.9034266553 0.9146840397 0.1818316297 N 0.6580224000 2 C4_0 C -0.5988412215 0.9716015354 0.3016818439 C3 -0.0094750000 2 C6_0 C -0.3428556127 0.9174465324 0.4309173779 C3 -0.1201610000 2 H7_0 H -0.3755425422 0.8164940359 0.4362960372 H 0.1201610000 0 O0_0 O -0.9918086498 0.8627630032 0.1427089558 O1 -0.3770620000 2 O1_0 O -0.9902469891 0.9676159814 0.1491525943 O1 -0.3770620000 2 C5_0 C -0.4169919507 0.9746197009 0.3835805757 C3 -0.1201610000 2 H4_0 H -0.6629867089 1.0144759902 0.2627545478 H 0.1201610000 0 H6_0 H -0.1992706095 0.9180409149 0.4957300812 H 0.1201610000 0 H5_0 H -0.3325322127 1.0206341298 0.4107598914 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_405 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5991088688 _cell_length_b 8.4708695136 _cell_length_c 11.3161190057 _cell_angle_alpha 97.6167904587 _cell_angle_beta 70.6264424384 _cell_angle_gamma 65.8002512182 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0973055006 0.5830061624 0.2469539075 S2 -0.0456008000 3 C8_0 C 0.1392470233 0.7157798849 0.1488099244 C3 0.4517458000 2 C11_0 C -0.0272498670 0.7624045376 0.3923050363 C3 0.0995224000 2 N0_0 N 0.2399326264 0.6632854211 0.0142424581 N -0.5066723000 2 C9_0 C 0.0578658012 0.8940453202 0.2278235330 C3 -0.4854364000 2 C1_0 C -0.1008621213 0.7353676773 0.5238321038 C4 -0.1639421000 3 C10_0 C -0.0384199706 0.9179949806 0.3652326862 C3 -0.1193350000 2 C2_0 C 0.3057598232 0.5091548758 -0.0823985627 C3 0.4659746000 2 H0_0 H 0.2650137272 0.7593289023 -0.0264853817 H 0.3325750000 0 C0_0 C 0.0791270787 1.0303833628 0.1753752313 C2 0.5043514000 1 H1_0 H -0.2151592861 0.6837752509 0.5378135542 H 0.0677642000 0 H2_0 H -0.1809639775 0.8659383687 0.6014475860 H 0.0677642000 0 H3_0 H 0.0340742167 0.6403671547 0.5394200242 H 0.0677642000 0 H8_0 H -0.1128356215 1.0475661290 0.4411778584 H 0.1201610000 0 C3_0 C 0.3942962113 0.4994783537 -0.2183839921 C3 -0.3694294000 2 C7_0 C 0.2906423645 0.3556737599 -0.0561525290 C3 -0.1393062000 2 N2_0 N 0.1007288268 1.1422964637 0.1313501713 N -0.4826460000 1 N1_0 N 0.4223286525 0.6441932384 -0.2586401682 N 0.6580224000 2 C4_0 C 0.4576929563 0.3448709805 -0.3195243535 C3 -0.0094750000 2 C6_0 C 0.3567416782 0.2036364494 -0.1572380896 C3 -0.1201610000 2 H7_0 H 0.2240130447 0.3537718118 0.0444999860 H 0.1201610000 0 O0_0 O 0.3779383489 0.7835330055 -0.1726099274 O1 -0.3770620000 2 O1_0 O 0.4931506201 0.6297309669 -0.3783729465 O1 -0.3770620000 2 C5_0 C 0.4392918441 0.1978349037 -0.2897404791 C3 -0.1201610000 2 H4_0 H 0.5188486206 0.3465253134 -0.4206948801 H 0.1201610000 0 H6_0 H 0.3420429804 0.0882317786 -0.1325852105 H 0.1201610000 0 H5_0 H 0.4851926317 0.0795191225 -0.3680907489 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_406 _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 18.1770605973 _cell_length_b 29.9529848048 _cell_length_c 8.9919061032 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4225383824 0.3904856889 -1.3514484568 S2 -0.0456008000 3 C8_0 C -0.4245560355 0.3351049628 -1.4029307225 C3 0.4517458000 2 C11_0 C -0.4618995650 0.3796655856 -1.1788889821 C3 0.0995224000 2 N0_0 N -0.3998004189 0.3170427664 -1.5336468608 N -0.5066723000 2 C9_0 C -0.4543304522 0.3090635898 -1.2874655622 C3 -0.4854364000 2 C1_0 C -0.4764241510 0.4176063111 -1.0752978115 C4 -0.1639421000 3 C10_0 C -0.4751619191 0.3349951183 -1.1608203965 C3 -0.1193350000 2 C2_0 C -0.3725526131 0.3361564094 -1.6608196639 C3 0.4659746000 2 H0_0 H -0.4004935023 0.2824803949 -1.5424084590 H 0.3325750000 0 C0_0 C -0.4622905637 0.2625667066 -1.3035680813 C2 0.5043514000 1 H1_0 H -0.5179442649 0.4406948913 -1.1202255096 H 0.0677642000 0 H2_0 H -0.4263197339 0.4370740719 -1.0532471207 H 0.0677642000 0 H3_0 H -0.4968315808 0.4046471612 -0.9690413015 H 0.0677642000 0 H8_0 H -0.4992259620 0.3204626387 -1.0610220568 H 0.1201610000 0 C3_0 C -0.3481608035 0.3085210131 -1.7816059606 C3 -0.3694294000 2 C7_0 C -0.3672773757 0.3827648800 -1.6813223004 C3 -0.1393062000 2 N2_0 N -0.4673356076 0.2240806470 -1.3253240967 N -0.4826460000 1 N1_0 N -0.3530172831 0.2608174605 -1.7778816154 N 0.6580224000 2 C4_0 C -0.3183242227 0.3274823010 -1.9112736799 C3 -0.0094750000 2 C6_0 C -0.3378594802 0.4006657185 -1.8100293857 C3 -0.1201610000 2 H7_0 H -0.3868002926 0.4057770318 -1.5966501632 H 0.1201610000 0 O0_0 O -0.3745030041 0.2417048657 -1.6594219348 O1 -0.3770620000 2 O1_0 O -0.3363651863 0.2387352135 -1.8903645042 O1 -0.3770620000 2 C5_0 C -0.3124344834 0.3731982674 -1.9256817300 C3 -0.1201610000 2 H4_0 H -0.2999059741 0.3047609374 -1.9979102442 H 0.1201610000 0 H6_0 H -0.3348548996 0.4368446990 -1.8209556422 H 0.1201610000 0 H5_0 H -0.2891384331 0.3883472669 -2.0250653977 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 81.3216865091 _cell_length_b 3.8808776116 _cell_length_c 15.0823415721 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.9117225277 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3289263755 0.5493898648 0.0117856725 S2 -0.0456008000 3 C8_0 C -0.3239348586 0.4301690292 0.1182397895 C3 0.4517458000 2 C11_0 C -0.3490310250 0.4024025709 0.0241289364 C3 0.0995224000 2 N0_0 N -0.3093182240 0.4821117932 0.1599736249 N -0.5066723000 2 C9_0 C -0.3375046636 0.2748814390 0.1611715797 C3 -0.4854364000 2 C1_0 C -0.3608271769 0.4342598530 -0.0497797095 C4 -0.1639421000 3 C10_0 C -0.3516219138 0.2622559138 0.1064777054 C3 -0.1193350000 2 C2_0 C -0.2947804686 0.6266587328 0.1315269220 C3 0.4659746000 2 H0_0 H -0.3088976918 0.4137099840 0.2264183899 H 0.3325750000 0 C0_0 C -0.3367964762 0.1461644649 0.2481842543 C2 0.5043514000 1 H1_0 H -0.3725045380 0.3111168218 -0.0304954354 H 0.0677642000 0 H2_0 H -0.3559061674 0.3091347914 -0.1100011409 H 0.0677642000 0 H3_0 H -0.3632792352 0.7051605109 -0.0659383894 H 0.0677642000 0 H8_0 H -0.3632082679 0.1458458776 0.1277243016 H 0.1201610000 0 C3_0 C -0.2817488477 0.6793318974 0.1929665154 C3 -0.3694294000 2 C7_0 C -0.2917044145 0.7292311665 0.0429006305 C3 -0.1393062000 2 N2_0 N -0.3358449611 0.0380645163 0.3204731325 N -0.4826460000 1 N1_0 N -0.2828955177 0.5737559778 0.2839588591 N 0.6580224000 2 C4_0 C -0.2668802739 0.8337244140 0.1652838964 C3 -0.0094750000 2 C6_0 C -0.2769446621 0.8797784376 0.0171023922 C3 -0.1201610000 2 H7_0 H -0.3007854775 0.6832263664 -0.0077416458 H 0.1201610000 0 O0_0 O -0.2956357314 0.4162249910 0.3119236598 O1 -0.3770620000 2 O1_0 O -0.2712036179 0.6352846366 0.3339759161 O1 -0.3770620000 2 C5_0 C -0.2644270626 0.9351613915 0.0783804768 C3 -0.1201610000 2 H4_0 H -0.2573493438 0.8693021931 0.2139785346 H 0.1201610000 0 H6_0 H -0.2751477536 0.9532481777 -0.0521016280 H 0.1201610000 0 H5_0 H -0.2527958275 1.0525939951 0.0583795964 H 0.1201610000 0 H4_1 H -0.3810905391 0.6563549605 0.1210155746 H 0.1201610000 0 C4_1 C -0.3905037768 0.6813766963 0.1728117567 C3 -0.0094750000 2 C3_1 C -0.4055028888 0.8349889845 0.1501092087 C3 -0.3694294000 2 C5_1 C -0.3878891376 0.5674528306 0.2580903536 C3 -0.1201610000 2 N1_1 N -0.4068061460 0.9528090895 0.0603472814 N 0.6580224000 2 C2_1 C -0.4185020256 0.8746320722 0.2149835173 C3 0.4659746000 2 C6_1 C -0.4004303460 0.6082068482 0.3226250447 C3 -0.1201610000 2 H5_1 H -0.3762254189 0.4488848244 0.2749835929 H 0.1201610000 0 O0_1 O -0.4196967647 1.1095619286 0.0367663010 O1 -0.3770620000 2 O1_1 O -0.3951142114 0.9025566827 0.0072131492 O1 -0.3770620000 2 N0_1 N -0.4331216681 1.0196271407 0.1911835637 N -0.5066723000 2 C7_1 C -0.4152979816 0.7585352079 0.3017531713 C3 -0.1393062000 2 H6_1 H -0.3985677750 0.5223814923 0.3904329886 H 0.1201610000 0 C8_1 C -0.4477614825 1.0632620746 0.2362710847 C3 0.4517458000 2 H0_1 H -0.4327677986 1.0963160257 0.1252056752 H 0.3325750000 0 H7_1 H -0.4244066294 0.7924628191 0.3547596357 H 0.1201610000 0 S0_1 S -0.4526665949 0.9351722996 0.3432371283 S2 -0.0456008000 3 C9_1 C -0.4614293708 1.2172884999 0.1968306024 C3 -0.4854364000 2 C11_1 C -0.4729120264 1.0749285337 0.3354751590 C3 0.0995224000 2 C0_1 C -0.4608789579 1.3539273652 0.1103943362 C2 0.5043514000 1 C10_1 C -0.4755597531 1.2200182665 0.2543187750 C3 -0.1193350000 2 C1_1 C -0.4847488783 1.0307972734 0.4113383423 C4 -0.1639421000 3 N2_1 N -0.4601404641 1.4700454199 0.0386892569 N -0.4826460000 1 H8_1 H -0.4872099631 1.3325558573 0.2353077364 H 0.1201610000 0 H1_1 H -0.4803916039 1.1634409715 0.4708333757 H 0.0677642000 0 H2_1 H -0.4863902018 0.7580922236 0.4288166869 H 0.0677642000 0 H3_1 H -0.4967765705 1.1364964920 0.3937194899 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_408 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.7973918535 _cell_length_b 3.9439651363 _cell_length_c 17.3771810920 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.3576181026 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2777225572 0.2042667907 -0.8625736784 S2 -0.0456008000 3 C8_0 C -0.2988722569 0.2202451715 -0.7711226053 C3 0.4517458000 2 C11_0 C -0.3657235693 0.0083544117 -0.9087271955 C3 0.0995224000 2 N0_0 N -0.2514309290 0.3336327052 -0.6997889787 N -0.5066723000 2 C9_0 C -0.3723685717 0.0772398585 -0.7773095183 C3 -0.4854364000 2 C1_0 C -0.3845911748 -0.0892276986 -0.9944371990 C4 -0.1639421000 3 C10_0 C -0.4093386377 -0.0417811891 -0.8556601195 C3 -0.1193350000 2 C2_0 C -0.1814277069 0.4983858665 -0.6815347852 C3 0.4659746000 2 H0_0 H -0.2690858052 0.2793616706 -0.6488966995 H 0.3325750000 0 C0_0 C -0.4046840956 0.0498785662 -0.7118373923 C2 0.5043514000 1 H1_0 H -0.3391636410 -0.2501260421 -1.0075766137 H 0.0677642000 0 H2_0 H -0.3914472056 0.1311990652 -1.0343529633 H 0.0677642000 0 H3_0 H -0.4392799850 -0.2327572841 -1.0101341012 H 0.0677642000 0 H8_0 H -0.4660735780 -0.1651351960 -0.8705583181 H 0.1201610000 0 C3_0 C -0.1404285878 0.5658936777 -0.5999888749 C3 -0.3694294000 2 C7_0 C -0.1456543507 0.6138264334 -0.7404406828 C3 -0.1393062000 2 N2_0 N -0.4304751917 0.0273637897 -0.6566781831 N -0.4826460000 1 N1_0 N -0.1693609161 0.4654218007 -0.5337422689 N 0.6580224000 2 C4_0 C -0.0677020732 0.7296773915 -0.5812050504 C3 -0.0094750000 2 C6_0 C -0.0745719822 0.7786008831 -0.7203450695 C3 -0.1201610000 2 H7_0 H -0.1752156038 0.5801407094 -0.8032384626 H 0.1201610000 0 O0_0 O -0.2332552174 0.3043059919 -0.5472525462 O1 -0.3770620000 2 O1_0 O -0.1311251823 0.5355501002 -0.4644403205 O1 -0.3770620000 2 C5_0 C -0.0340072562 0.8342989427 -0.6401872277 C3 -0.1201610000 2 H4_0 H -0.0390908364 0.7677757080 -0.5183265820 H 0.1201610000 0 H6_0 H -0.0504682918 0.8676223110 -0.7682408058 H 0.1201610000 0 H5_0 H 0.0226774023 0.9584896738 -0.6243482359 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_409 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.9021548451 _cell_length_b 4.1526255464 _cell_length_c 35.5619403537 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.1636241619 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1303433129 0.3225102498 0.0728267666 S2 -0.0456008000 3 C8_0 C -0.1618121906 0.2941127510 0.0956545431 C3 0.4517458000 2 C11_0 C -0.1664158642 0.1150869217 0.0254965800 C3 0.0995224000 2 N0_0 N -0.1533651619 0.4098190563 0.1354095650 N -0.5066723000 2 C9_0 C -0.1989836010 0.1230128829 0.0671854405 C3 -0.4854364000 2 C1_0 C -0.1577225995 0.0487565364 -0.0102369428 C4 -0.1639421000 3 C10_0 C -0.2009643673 0.0268848927 0.0275817680 C3 -0.1193350000 2 C2_0 C -0.1216856228 0.6022994238 0.1662048628 C3 0.4659746000 2 H0_0 H -0.1750111489 0.3536644629 0.1448418883 H 0.3325750000 0 C0_0 C -0.2296855245 0.0451466949 0.0780198078 C2 0.5043514000 1 H1_0 H -0.1301703023 -0.1099841673 0.0006471344 H 0.0677642000 0 H2_0 H -0.1517397849 0.2702282463 -0.0230053622 H 0.0677642000 0 H3_0 H -0.1852871497 -0.0727022793 -0.0373514269 H 0.0677642000 0 H8_0 H -0.2273112894 -0.1046735130 0.0012363712 H 0.1201610000 0 C3_0 C -0.1220140700 0.6973738711 0.2047794801 C3 -0.3694294000 2 C7_0 C -0.0877523471 0.7158509363 0.1622984967 C3 -0.1393062000 2 N2_0 N -0.2546275422 -0.0253579408 0.0876183816 N -0.4826460000 1 N1_0 N -0.1530967807 0.5822139657 0.2142977014 N 0.6580224000 2 C4_0 C -0.0907078771 0.9038610430 0.2359022810 C3 -0.0094750000 2 C6_0 C -0.0569092129 0.9165149221 0.1935829749 C3 -0.1201610000 2 H7_0 H -0.0850702289 0.6437233714 0.1344908580 H 0.1201610000 0 O0_0 O -0.1507443689 0.6637992068 0.2491673793 O1 -0.3770620000 2 O1_0 O -0.1822467418 0.3960912950 0.1872460675 O1 -0.3770620000 2 C5_0 C -0.0584143887 1.0151530347 0.2305182764 C3 -0.1201610000 2 H4_0 H -0.0926010256 0.9766526817 0.2641661582 H 0.1201610000 0 H6_0 H -0.0316882307 0.9999872690 0.1886172394 H 0.1201610000 0 H5_0 H -0.0350633591 1.1806578549 0.2546551926 H 0.1201610000 0 H4_1 H -0.0483235927 0.7012384700 0.0918809968 H 0.1201610000 0 C4_1 C -0.0234234418 0.8030537540 0.0878263361 C3 -0.0094750000 2 C3_1 C 0.0187678096 0.7294839221 0.1201076038 C3 -0.3694294000 2 C5_1 C -0.0325045482 0.9929466612 0.0522080110 C3 -0.1201610000 2 N1_1 N 0.0249982345 0.5244841784 0.1553297333 N 0.6580224000 2 C2_1 C 0.0532887344 0.8511193685 0.1167125667 C3 0.4659746000 2 C6_1 C 0.0011034446 1.1169096560 0.0487528895 C3 -0.1201610000 2 H5_1 H -0.0649797287 1.0470558444 0.0268473358 H 0.1201610000 0 O0_1 O -0.0063056212 0.4300158676 0.1569952689 O1 -0.3770620000 2 O1_1 O 0.0622318566 0.4400754065 0.1840248349 O1 -0.3770620000 2 N0_1 N 0.0947537552 0.7865865979 0.1477293297 N -0.5066723000 2 C7_1 C 0.0427045845 1.0483519283 0.0800021990 C3 -0.1393062000 2 H6_1 H -0.0057594553 1.2727102383 0.0211680229 H 0.1201610000 0 C8_1 C 0.1301635208 0.8968253105 0.1474195405 C3 0.4517458000 2 H0_1 H 0.0989189784 0.6635214395 0.1747424211 H 0.3325750000 0 H7_1 H 0.0679485202 1.1519446224 0.0766586189 H 0.1201610000 0 S0_1 S 0.1691016331 1.1099760273 0.1915446883 S2 -0.0456008000 3 C9_1 C 0.1410847635 0.8574226659 0.1155091266 C3 -0.4854364000 2 C11_1 C 0.1999357018 1.1486004564 0.1681147319 C3 0.0995224000 2 C0_1 C 0.1162350022 0.6812573655 0.0763415481 C2 0.5043514000 1 C10_1 C 0.1807905851 1.0036215508 0.1276515766 C3 -0.1193350000 2 C1_1 C 0.2417753085 1.3154818719 0.1920306592 C4 -0.1639421000 3 N2_1 N 0.0957743014 0.5340507979 0.0439359525 N -0.4826460000 1 H8_1 H 0.1949251554 0.9967157430 0.1073756177 H 0.1201610000 0 H1_1 H 0.2513748851 1.3853757771 0.1686932058 H 0.0677642000 0 H2_1 H 0.2667448444 1.1593270598 0.2169522637 H 0.0677642000 0 H3_1 H 0.2404700797 1.5344520664 0.2085904253 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_410 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 31.3774022120 _cell_length_b 3.8851838582 _cell_length_c 46.4693992141 _cell_angle_alpha 90.0000000000 _cell_angle_beta 122.5524219700 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4888548496 0.8267321241 -0.4155669676 S2 -0.0456008000 3 C8_0 C 0.4472851714 0.9332283957 -0.4034452695 C3 0.4517458000 2 C11_0 C 0.4490695965 0.9863687749 -0.4565960166 C3 0.0995224000 2 N0_0 N 0.4526804653 0.8651777079 -0.3727340450 N -0.5066723000 2 C9_0 C 0.4041854537 1.0948825701 -0.4305013674 C3 -0.4854364000 2 C1_0 C 0.4648855282 0.9743723608 -0.4816013705 C4 -0.1639421000 3 C10_0 C 0.4058312592 1.1193211689 -0.4605565565 C3 -0.1193350000 2 C2_0 C 0.4906509617 0.7084461720 -0.3437283991 C3 0.4659746000 2 H0_0 H 0.4222683287 0.9249381606 -0.3705628349 H 0.3325750000 0 C0_0 C 0.3651679039 1.2281807667 -0.4273551509 C2 0.5043514000 1 H1_0 H 0.4362693539 1.0994302671 -0.5055327434 H 0.0677642000 0 H2_0 H 0.4700715597 0.7092468868 -0.4873855094 H 0.0677642000 0 H3_0 H 0.5010796203 1.1082470634 -0.4714451444 H 0.0677642000 0 H8_0 H 0.3760149048 1.2381194278 -0.4840856229 H 0.1201610000 0 C3_0 C 0.4841319321 0.6392031195 -0.3159943300 C3 -0.3694294000 2 C7_0 C 0.5372148887 0.6090945480 -0.3391912733 C3 -0.1393062000 2 N2_0 N 0.3335503599 1.3464296256 -0.4241936050 N -0.4826460000 1 N1_0 N 0.4396314713 0.7391927157 -0.3165332461 N 0.6580224000 2 C4_0 C 0.5222953895 0.4741505644 -0.2862739826 C3 -0.0094750000 2 C6_0 C 0.5743371169 0.4467800340 -0.3096624043 C3 -0.1201610000 2 H7_0 H 0.5453851658 0.6661301402 -0.3586433126 H 0.1201610000 0 O0_0 O 0.4046720730 0.9011038794 -0.3420608715 O1 -0.3770620000 2 O1_0 O 0.4363817498 0.6674332070 -0.2916229919 O1 -0.3770620000 2 C5_0 C 0.5670053983 0.3767086249 -0.2829918000 C3 -0.1201610000 2 H4_0 H 0.5160797063 0.4303667838 -0.2657383128 H 0.1201610000 0 H6_0 H 0.6096562420 0.3758506898 -0.3073307770 H 0.1201610000 0 H5_0 H 0.5961353417 0.2493600438 -0.2597549639 H 0.1201610000 0 N2_1 N 0.5705832305 1.4471108710 -0.4310512091 N -0.4826460000 1 C0_1 C 0.6081927283 1.4757395825 -0.4304973051 C2 0.5043514000 1 C9_1 C 0.6536870743 1.5134090612 -0.4293948104 C3 -0.4854364000 2 C8_1 C 0.6975898601 1.6535707501 -0.4011412211 C3 0.4517458000 2 C10_1 C 0.6607640117 1.4159676644 -0.4561533637 C3 -0.1193350000 2 S0_1 S 0.7460322778 1.6610149885 -0.4085447315 S2 -0.0456008000 3 N0_1 N 0.6991326287 1.7584005026 -0.3724045748 N -0.5066723000 2 C11_1 C 0.7083858732 1.4803699564 -0.4490113553 C3 0.0995224000 2 H8_1 H 0.6313225135 1.2979688793 -0.4798557259 H 0.1201610000 0 C2_1 C 0.7360095175 1.9126919622 -0.3428041307 C3 0.4659746000 2 H0_1 H 0.6669452649 1.7125602443 -0.3718765919 H 0.3325750000 0 C1_1 C 0.7286537385 1.4080932847 -0.4709907815 C4 -0.1639421000 3 C3_1 C 0.7272047943 1.9822273583 -0.3160587588 C3 -0.3694294000 2 C7_1 C 0.7835339484 2.0111156851 -0.3367351261 C3 -0.1393062000 2 H1_1 H 0.7623391751 1.2426484385 -0.4578559356 H 0.0677642000 0 H2_1 H 0.7397226278 1.6451364946 -0.4782120062 H 0.0677642000 0 H3_1 H 0.6993486848 1.2787501823 -0.4944264438 H 0.0677642000 0 N1_1 N 0.6810183436 1.8922323886 -0.3184760874 N 0.6580224000 2 C4_1 C 0.7647420507 2.1383975580 -0.2854366387 C3 -0.0094750000 2 C6_1 C 0.8199538013 2.1651286115 -0.3063902996 C3 -0.1201610000 2 H7_1 H 0.7922290739 1.9673583471 -0.3561523262 H 0.1201610000 0 O0_1 O 0.6460382360 1.7443359388 -0.3451889923 O1 -0.3770620000 2 O1_1 O 0.6762051653 1.9589581406 -0.2941081620 O1 -0.3770620000 2 C5_1 C 0.8108209711 2.2284412010 -0.2803930586 C3 -0.1201610000 2 H4_1 H 0.7565734157 2.1851939880 -0.2658192740 H 0.1201610000 0 H6_1 H 0.8561329725 2.2341107764 -0.3029405485 H 0.1201610000 0 H5_1 H 0.8394110251 2.3466770598 -0.2563830216 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_411 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 39.5559687924 _cell_length_b 3.8888562039 _cell_length_c 15.3597150751 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.5322491230 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0914814706 0.9250910121 -0.9025095564 S2 -0.0456008000 3 C8_0 C -0.1010580330 1.0722352995 -1.0075718114 C3 0.4517458000 2 C11_0 C -0.0503189401 0.8125642255 -0.9229885498 C3 0.0995224000 2 N0_0 N -0.1309435825 1.2175653428 -1.0409509561 N -0.5066723000 2 C9_0 C -0.0730026801 1.0306106133 -1.0570857027 C3 -0.4854364000 2 C1_0 C -0.0263622409 0.6748452249 -0.8516365219 C4 -0.1639421000 3 C10_0 C -0.0446177021 0.8803872274 -1.0080146755 C3 -0.1193350000 2 C2_0 C -0.1591551720 1.3233171883 -1.0017735960 C3 0.4659746000 2 H0_0 H -0.1326167818 1.2829134400 -1.1066564699 H 0.3325750000 0 C0_0 C -0.0721449610 1.1564111314 -1.1427271392 C2 0.5043514000 1 H1_0 H -0.0371334024 0.4548162874 -0.8186338739 H 0.0677642000 0 H2_0 H -0.0203077857 0.8704711265 -0.8010524624 H 0.0677642000 0 H3_0 H -0.0026274398 0.5958863521 -0.8782536455 H 0.0677642000 0 H8_0 H -0.0206517982 0.8286344325 -1.0356187047 H 0.1201610000 0 C3_0 C -0.1862582826 1.4954251912 -1.0521905410 C3 -0.3694294000 2 C7_0 C -0.1633099250 1.2746399789 -0.9121080716 C3 -0.1393062000 2 N2_0 N -0.0709376731 1.2730129285 -1.2127089190 N -0.4826460000 1 N1_0 N -0.1844350613 1.5830569501 -1.1424253019 N 0.6580224000 2 C4_0 C -0.2157385149 1.5968522511 -1.0134803417 C3 -0.0094750000 2 C6_0 C -0.1923411173 1.3809935865 -0.8752007704 C3 -0.1201610000 2 H7_0 H -0.1435798935 1.1507317485 -0.8699499465 H 0.1201610000 0 O0_0 O -0.1591165145 1.4856488543 -1.1818988260 O1 -0.3770620000 2 O1_0 O -0.2077339930 1.7556872591 -1.1806049135 O1 -0.3770620000 2 C5_0 C -0.2189908854 1.5396853087 -0.9258997283 C3 -0.1201610000 2 H4_0 H -0.2356689756 1.7242166717 -1.0542471320 H 0.1201610000 0 H6_0 H -0.1940052663 1.3415684315 -0.8054980688 H 0.1201610000 0 H5_0 H -0.2418782339 1.6238031698 -0.8972559734 H 0.1201610000 0 H4_1 H -0.2648273163 1.1516454704 -0.8188913467 H 0.1201610000 0 C4_1 C -0.2841236422 1.1139063208 -0.7731867065 C3 -0.0094750000 2 C3_1 C -0.3146850907 0.9565463440 -0.8046224392 C3 -0.3694294000 2 C5_1 C -0.2788473314 1.2141499935 -0.6869698803 C3 -0.1201610000 2 N1_1 N -0.3173688694 0.8543527947 -0.8947117369 N 0.6580224000 2 C2_1 C -0.3412232297 0.8986051707 -0.7477312811 C3 0.4659746000 2 C6_1 C -0.3042566324 1.1515206478 -0.6300301889 C3 -0.1201610000 2 H5_1 H -0.2552026189 1.3396000808 -0.6641160384 H 0.1201610000 0 O0_1 O -0.3436638381 0.6971046530 -0.9259225242 O1 -0.3770620000 2 O1_1 O -0.2934743452 0.9187426953 -0.9406167381 O1 -0.3770620000 2 N0_1 N -0.3712099653 0.7535284420 -0.7799109007 N -0.5066723000 2 C7_1 C -0.3345648926 0.9972283634 -0.6595220138 C3 -0.1393062000 2 H6_1 H -0.3003876965 1.2240645125 -0.5614297417 H 0.1201610000 0 C8_1 C -0.4011620313 0.6976784494 -0.7430144741 C3 0.4517458000 2 H0_1 H -0.3705980340 0.6895481177 -0.8453886019 H 0.3325750000 0 H7_1 H -0.3530309758 0.9465061615 -0.6122954675 H 0.1201610000 0 S0_1 S -0.4109624265 0.8050052212 -0.6387998244 S2 -0.0456008000 3 C9_1 C -0.4293133102 0.5467383154 -0.7897459623 C3 -0.4854364000 2 C11_1 C -0.4523960255 0.6572163865 -0.6570239055 C3 0.0995224000 2 C0_1 C -0.4281095940 0.4244584476 -0.8756927889 C2 0.5043514000 1 C10_1 C -0.4581627607 0.5278572787 -0.7397182165 C3 -0.1193350000 2 C1_1 C -0.4762670359 0.6750327862 -0.5867850036 C4 -0.1639421000 3 N2_1 N -0.4263306707 0.3201540591 -0.9467789505 N -0.4826460000 1 H8_1 H -0.4822570198 0.4166160944 -0.7643998415 H 0.1201610000 0 H1_1 H -0.4818149435 0.9415340715 -0.5689385803 H 0.0677642000 0 H2_1 H -0.5002381074 0.5488238288 -0.6090348176 H 0.0677642000 0 H3_1 H -0.4655267902 0.5455208179 -0.5273446928 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_412 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 28.3134183695 _cell_length_b 3.9334370924 _cell_length_c 42.7561789194 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.9971432650 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4010872913 0.8965875084 -0.6829475768 S2 -0.0456008000 3 C8_0 C 0.3409779535 0.8743441672 -0.6799128982 C3 0.4517458000 2 C11_0 C 0.3920262125 1.0933919279 -0.7195682846 C3 0.0995224000 2 N0_0 N 0.3199088321 0.7521884131 -0.6549305609 N -0.5066723000 2 C9_0 C 0.3149576182 1.0182907589 -0.7067642165 C3 -0.4854364000 2 C1_0 C 0.4335139372 1.1907019477 -0.7361197863 C4 -0.1639421000 3 C10_0 C 0.3445717657 1.1414047923 -0.7290346769 C3 -0.1193350000 2 C2_0 C 0.3380442557 0.5919479087 -0.6276052593 C3 0.4659746000 2 H0_0 H 0.2835863346 0.7921871818 -0.6555687084 H 0.3325750000 0 C0_0 C 0.2649464971 1.0442868159 -0.7103137443 C2 0.5043514000 1 H1_0 H 0.4608004288 1.3253053616 -0.7202921839 H 0.0677642000 0 H2_0 H 0.4212203460 1.3586239358 -0.7559605098 H 0.0677642000 0 H3_0 H 0.4507193302 0.9679203846 -0.7454816524 H 0.0677642000 0 H8_0 H 0.3302693475 1.2660366857 -0.7509241056 H 0.1201610000 0 C3_0 C 0.3075697544 0.5135829641 -0.6040778271 C3 -0.3694294000 2 C7_0 C 0.3862824342 0.4950523671 -0.6208696502 C3 -0.1393062000 2 N2_0 N 0.2233997538 1.0656251163 -0.7125116048 N -0.4826460000 1 N1_0 N 0.2585564365 0.6119663191 -0.6068517775 N 0.6580224000 2 C4_0 C 0.3254055305 0.3440240180 -0.5761307655 C3 -0.0094750000 2 C6_0 C 0.4030765747 0.3328173720 -0.5930312935 C3 -0.1201610000 2 H7_0 H 0.4112459121 0.5427217243 -0.6377830171 H 0.1201610000 0 O0_0 O 0.2349004190 0.5561328471 -0.5846232603 O1 -0.3770620000 2 O1_0 O 0.2400971618 0.7587724434 -0.6318590576 O1 -0.3770620000 2 C5_0 C 0.3727499571 0.2549085748 -0.5703939414 C3 -0.1201610000 2 H4_0 H 0.3002933302 0.2884483187 -0.5595003746 H 0.1201610000 0 H6_0 H 0.4403781392 0.2614824288 -0.5889249056 H 0.1201610000 0 H5_0 H 0.3869957491 0.1235277355 -0.5488960343 H 0.1201610000 0 O1_1 O 0.4973419709 1.3436457882 -0.6658586985 O1 -0.3770620000 2 N1_1 N 0.5170825024 1.1553247347 -0.6446176919 N 0.6580224000 2 O0_1 O 0.4980420911 1.0996657207 -0.6197434034 O1 -0.3770620000 2 C3_1 C 0.5619913099 1.0041275275 -0.6481144018 C3 -0.3694294000 2 C2_1 C 0.5896028933 0.8237080786 -0.6229846890 C3 0.4659746000 2 C4_1 C 0.5788806896 1.0472264868 -0.6774478239 C3 -0.0094750000 2 N0_1 N 0.5716986916 0.7737876162 -0.5949304199 N -0.5066723000 2 C7_1 C 0.6345625581 0.7031720005 -0.6291292897 C3 -0.1393062000 2 C5_1 C 0.6226213318 0.9206919418 -0.6827058372 C3 -0.1201610000 2 H4_1 H 0.5562955564 1.1866448823 -0.6954196660 H 0.1201610000 0 C8_1 C 0.5912098789 0.6335835861 -0.5669586657 C3 0.4517458000 2 H0_1 H 0.5373804765 0.8688696248 -0.5957845680 H 0.3325750000 0 C6_1 C 0.6504592122 0.7500546179 -0.6581483074 C3 -0.1201610000 2 H7_1 H 0.6573014575 0.5619612084 -0.6113562088 H 0.1201610000 0 H5_1 H 0.6360075079 0.9521833112 -0.7053437896 H 0.1201610000 0 S0_1 S 0.6488624135 0.4901193272 -0.5579886592 S2 -0.0456008000 3 C9_1 C 0.5659975764 0.5939616438 -0.5408389081 C3 -0.4854364000 2 H6_1 H 0.6848917228 0.6475219490 -0.6620897563 H 0.1201610000 0 C11_1 C 0.6399950186 0.3797390833 -0.5197847706 C3 0.0995224000 2 C0_1 C 0.5183738382 0.7006805077 -0.5410876494 C2 0.5043514000 1 C10_1 C 0.5943735551 0.4490104460 -0.5142256150 C3 -0.1193350000 2 C1_1 C 0.6802273027 0.2320601610 -0.4982487096 C4 -0.1639421000 3 N2_1 N 0.4790537131 0.7957714749 -0.5417719329 N -0.4826460000 1 H8_1 H 0.5803573559 0.3957679319 -0.4921037704 H 0.1201610000 0 H1_1 H 0.6950868870 0.0058025229 -0.5085600279 H 0.0677642000 0 H2_1 H 0.7095863212 0.4142884138 -0.4927566547 H 0.0677642000 0 H3_1 H 0.6677203698 0.1592863498 -0.4759355623 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_413 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.5290942968 _cell_length_b 8.4018921856 _cell_length_c 15.3478874450 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.1349465516 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0531738267 0.4446614421 0.3671914314 S2 -0.0456008000 3 C8_0 C 0.0607525675 0.6042823567 0.3439312495 C3 0.4517458000 2 C11_0 C -0.1680144176 0.5506381825 0.4453580462 C3 0.0995224000 2 N0_0 N 0.1823868616 0.6081869290 0.2829766988 N -0.5066723000 2 C9_0 C 0.0074717826 0.7366041196 0.3944127123 C3 -0.4854364000 2 C1_0 C -0.2941384954 0.4718249109 0.4970057587 C4 -0.1639421000 3 C10_0 C -0.1222976879 0.7038271465 0.4515971220 C3 -0.1193350000 2 C2_0 C 0.2661471638 0.4872900874 0.2434837543 C3 0.4659746000 2 H0_0 H 0.2222415310 0.7187168675 0.2621139660 H 0.3325750000 0 C0_0 C 0.0791627689 0.8836049197 0.3908638999 C2 0.5043514000 1 H1_0 H -0.2639011802 0.3636340622 0.5299389872 H 0.0677642000 0 H2_0 H -0.3724164757 0.4365420451 0.4551003881 H 0.0677642000 0 H3_0 H -0.3453851583 0.5551774466 0.5470800160 H 0.0677642000 0 H8_0 H -0.1764828597 0.7909895822 0.4974135235 H 0.1201610000 0 C3_0 C 0.3825908739 0.5211555769 0.1748311417 C3 -0.3694294000 2 C7_0 C 0.2447997143 0.3261721304 0.2680295429 C3 -0.1393062000 2 N2_0 N 0.1403642924 1.0049313522 0.3880877613 N -0.4826460000 1 N1_0 N 0.4194793273 0.6797624975 0.1457407998 N 0.6580224000 2 C4_0 C 0.4676038085 0.3979399051 0.1329764689 C3 -0.0094750000 2 C6_0 C 0.3301306662 0.2069280010 0.2263515701 C3 -0.1201610000 2 H7_0 H 0.1629036980 0.2929885326 0.3224141787 H 0.1201610000 0 O0_0 O 0.3537672662 0.7966530179 0.1858921926 O1 -0.3770620000 2 O1_0 O 0.5153581650 0.7011999732 0.0818533200 O1 -0.3770620000 2 C5_0 C 0.4413902885 0.2416886825 0.1578844772 C3 -0.1201610000 2 H4_0 H 0.5543623868 0.4307345911 0.0815222356 H 0.1201610000 0 H6_0 H 0.3102404740 0.0847608049 0.2485301773 H 0.1201610000 0 H5_0 H 0.5069512288 0.1464252573 0.1254938722 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_414 _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 15.5097861076 _cell_length_b 57.7080324154 _cell_length_c 5.3795731552 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0606874965 0.2948537180 -0.3321165181 S2 -0.0456008000 3 C8_0 C 0.0495183811 0.2983393178 -0.3022033024 C3 0.4517458000 2 C11_0 C -0.0667024068 0.2765016290 -0.0759041077 C3 0.0995224000 2 N0_0 N 0.1024652329 0.3118506594 -0.4454019751 N -0.5066723000 2 C9_0 C 0.0802537168 0.2853484824 -0.0999002384 C3 -0.4854364000 2 C1_0 C -0.1506641404 0.2665323872 0.0055220600 C4 -0.1639421000 3 C10_0 C 0.0131536380 0.2731619007 0.0263356495 C3 -0.1193350000 2 C2_0 C 0.0863221888 0.3267944391 -0.6376507670 C3 0.4659746000 2 H0_0 H 0.1672697261 0.3121326318 -0.3971892666 H 0.3325750000 0 C0_0 C 0.1672969843 0.2854777481 -0.0260157339 C2 0.5043514000 1 H1_0 H -0.1994030513 0.2800768948 0.0315916023 H 0.0677642000 0 H2_0 H -0.1419278555 0.2575187328 0.1831175784 H 0.0677642000 0 H3_0 H -0.1763937113 0.2542073340 -0.1314787304 H 0.0677642000 0 H8_0 H 0.0240718942 0.2623055198 0.1887109340 H 0.1201610000 0 C3_0 C 0.1561178225 0.3394564301 -0.7487321927 C3 -0.3694294000 2 C7_0 C 0.0034428020 0.3303911520 -0.7398247798 C3 -0.1393062000 2 N2_0 N 0.2398798872 0.2859910674 0.0343234794 N -0.4826460000 1 N1_0 N 0.2431501014 0.3381862533 -0.6589612444 N 0.6580224000 2 C4_0 C 0.1418757229 0.3539851302 -0.9542220491 C3 -0.0094750000 2 C6_0 C -0.0090909201 0.3447074590 -0.9432892794 C3 -0.1201610000 2 H7_0 H -0.0522653379 0.3215282059 -0.6624524119 H 0.1201610000 0 O0_0 O 0.3000655871 0.3501445974 -0.7612427509 O1 -0.3770620000 2 O1_0 O 0.2607583346 0.3252288528 -0.4753233854 O1 -0.3770620000 2 C5_0 C 0.0602932779 0.3565847251 -1.0530804280 C3 -0.1201610000 2 H4_0 H 0.1973931055 0.3629203348 -1.0318330620 H 0.1201610000 0 H6_0 H -0.0739686934 0.3463859209 -1.0195317251 H 0.1201610000 0 H5_0 H 0.0504578691 0.3676380790 -1.2148611140 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_415 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8951138867 _cell_length_b 7.3313752379 _cell_length_c 81.9451137640 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.5618243652 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8503234325 0.0361163751 -0.6695237375 S2 -0.0456008000 3 C8_0 C -1.0010989240 0.2512376881 -0.6745805544 C3 0.4517458000 2 C11_0 C -0.9628602238 0.0617323898 -0.6492075919 C3 0.0995224000 2 N0_0 N -0.9577496563 0.3343128617 -0.6894910562 N -0.5066723000 2 C9_0 C -1.1374612456 0.3380076124 -0.6609147675 C3 -0.4854364000 2 C1_0 C -0.9013101272 -0.0874087047 -0.6371718827 C4 -0.1639421000 3 C10_0 C -1.1106238611 0.2284080462 -0.6465332715 C3 -0.1193350000 2 C2_0 C -0.9305546458 0.2528584085 -0.7045304010 C3 0.4659746000 2 H0_0 H -0.8974831761 0.4714123415 -0.6896881624 H 0.3325750000 0 C0_0 C -1.2962196474 0.5105786944 -0.6616475054 C2 0.5043514000 1 H1_0 H -0.6259095097 -0.1106529309 -0.6350772989 H 0.0677642000 0 H2_0 H -1.0109154224 -0.2167161845 -0.6414934166 H 0.0677642000 0 H3_0 H -1.0196182055 -0.0522909472 -0.6254781903 H 0.0677642000 0 H8_0 H -1.2064356650 0.2709748779 -0.6347101325 H 0.1201610000 0 C3_0 C -0.7838587807 0.3475693954 -0.7180485041 C3 -0.3694294000 2 C7_0 C -1.0495030891 0.0736333629 -0.7073841178 C3 -0.1393062000 2 N2_0 N -1.4362884158 0.6518556179 -0.6622384138 N -0.4826460000 1 N1_0 N -0.6520282058 0.5297058329 -0.7165785320 N 0.6580224000 2 C4_0 C -0.7552957666 0.2621909047 -0.7333394264 C3 -0.0094750000 2 C6_0 C -1.0235140086 -0.0071079118 -0.7225766399 C3 -0.1201610000 2 H7_0 H -1.1728436044 -0.0008104956 -0.6975520326 H 0.1201610000 0 O0_0 O -0.4870861216 0.5962285940 -0.7281471820 O1 -0.3770620000 2 O1_0 O -0.7031684224 0.6187547032 -0.7036209467 O1 -0.3770620000 2 C5_0 C -0.8734119212 0.0865238504 -0.7356612329 C3 -0.1201610000 2 H4_0 H -0.6367445516 0.3379580544 -0.7431982855 H 0.1201610000 0 H6_0 H -1.1277118185 -0.1438376726 -0.7242735593 H 0.1201610000 0 H5_0 H -0.8506442998 0.0231064025 -0.7476027005 H 0.1201610000 0 H8_1 H -0.7056001910 0.2115621111 -0.6159647609 H 0.1201610000 0 C10_1 C -0.6019608715 0.2527623680 -0.6041575212 C3 -0.1193350000 2 C9_1 C -0.6176235168 0.1409278348 -0.5899300102 C3 -0.4854364000 2 C11_1 C -0.4482846375 0.4180339093 -0.6014703296 C3 0.0995224000 2 C0_1 C -0.7758341050 -0.0314252961 -0.5892137619 C2 0.5043514000 1 C8_1 C -0.4673091846 0.2249776715 -0.5762143096 C3 0.4517458000 2 S0_1 S -0.3206097121 0.4400705590 -0.5811834661 S2 -0.0456008000 3 C1_1 C -0.3845877224 0.5671125873 -0.6134207714 C4 -0.1639421000 3 N2_1 N -0.9122624228 -0.1735423697 -0.5883469278 N -0.4826460000 1 N0_1 N -0.4474091045 0.1401793425 -0.5613330255 N -0.5066723000 2 H1_1 H -0.5099745570 0.5343778873 -0.6251177277 H 0.0677642000 0 H2_1 H -0.4855888732 0.6977534498 -0.6090465561 H 0.0677642000 0 H3_1 H -0.1089922821 0.5864579371 -0.6155362327 H 0.0677642000 0 C2_1 C -0.3168378927 0.1946693750 -0.5465319800 C3 0.4659746000 2 H0_1 H -0.5485588555 0.0093817994 -0.5606556709 H 0.3325750000 0 C3_1 C -0.3386551592 0.0753077500 -0.5326912592 C3 -0.3694294000 2 C7_1 C -0.1580940969 0.3657107733 -0.5438971496 C3 -0.1393062000 2 N1_1 N -0.5002400662 -0.1005609571 -0.5334292696 N 0.6580224000 2 C4_1 C -0.2081948465 0.1292633072 -0.5173965337 C3 -0.0094750000 2 C6_1 C -0.0274350799 0.4151565388 -0.5287495952 C3 -0.1201610000 2 H7_1 H -0.1348307269 0.4624244189 -0.5538831717 H 0.1201610000 0 O0_1 O -0.6250210623 -0.1570784768 -0.5468645479 O1 -0.3770620000 2 O1_1 O -0.5188192256 -0.1945616047 -0.5207700020 O1 -0.3770620000 2 C5_1 C -0.0517739389 0.2967412492 -0.5153242162 C3 -0.1201610000 2 H4_1 H -0.2370522675 0.0352858799 -0.5072600415 H 0.1201610000 0 H6_1 H 0.0977194399 0.5475043385 -0.5274288254 H 0.1201610000 0 H5_1 H 0.0520827676 0.3346151402 -0.5034168422 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_416 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.6734668844 _cell_length_b 3.8463750260 _cell_length_c 41.7829857352 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.8109546279 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1594732683 0.3182214824 0.1715211525 S2 -0.0456008000 3 C8_0 C -0.0495362691 0.4661176141 0.1647312631 C3 0.4517458000 2 C11_0 C -0.1580144271 0.4334984638 0.2116791649 C3 0.0995224000 2 N0_0 N 0.0001177621 0.4208369885 0.1367094420 N -0.5066723000 2 C9_0 C -0.0135407896 0.6020085186 0.1928169571 C3 -0.4854364000 2 C1_0 C -0.2392881759 0.3717487829 0.2328923804 C4 -0.1639421000 3 C10_0 C -0.0761980374 0.5795223193 0.2194070559 C3 -0.1193350000 2 C2_0 C -0.0311658592 0.3940311196 0.1060762433 C3 0.4659746000 2 H0_0 H 0.0686678445 0.3636197210 0.1382545391 H 0.3325750000 0 C0_0 C 0.0739427063 0.7528867837 0.1935335467 C2 0.5043514000 1 H1_0 H -0.2997790050 0.5066327388 0.2240272889 H 0.0677642000 0 H2_0 H -0.2250724013 0.4607163816 0.2572118817 H 0.0677642000 0 H3_0 H -0.2559016827 0.0937699056 0.2340561860 H 0.0677642000 0 H8_0 H -0.0614393935 0.6751000104 0.2432460675 H 0.1201610000 0 C3_0 C 0.0250588006 0.2505138508 0.0810148638 C3 -0.3694294000 2 C7_0 C -0.1191061363 0.5088505100 0.0977692657 C3 -0.1393062000 2 N2_0 N 0.1458178252 0.8853034545 0.1934791165 N -0.4826460000 1 N1_0 N 0.1142218072 0.1144439402 0.0867817555 N 0.6580224000 2 C4_0 C -0.0067493459 0.2278816079 0.0495688494 C3 -0.0094750000 2 C6_0 C -0.1491168329 0.4855111549 0.0666795572 C3 -0.1201610000 2 H7_0 H -0.1633539153 0.6265786824 0.1160054476 H 0.1201610000 0 O0_0 O 0.1534540920 -0.0587620391 0.0652649745 O1 -0.3770620000 2 O1_0 O 0.1508218024 0.1691753624 0.1134238343 O1 -0.3770620000 2 C5_0 C -0.0928414140 0.3439292442 0.0423100652 C3 -0.1201610000 2 H4_0 H 0.0386154615 0.1151703232 0.0314591703 H 0.1201610000 0 H6_0 H -0.2166741050 0.5843449090 0.0612595604 H 0.1201610000 0 H5_0 H -0.1167716716 0.3266233253 0.0178754351 H 0.1201610000 0 O1_1 O -0.3516756583 -0.0765636161 0.1839188396 O1 -0.3770620000 2 N1_1 N -0.3890108682 -0.2423080485 0.1620518641 N 0.6580224000 2 O0_1 O -0.3504309006 -0.2840263476 0.1349874698 O1 -0.3770620000 2 C3_1 C -0.4781788075 -0.3841841395 0.1678541942 C3 -0.3694294000 2 C2_1 C -0.5322655181 -0.5202051641 0.1426469662 C3 0.4659746000 2 C4_1 C -0.5122425176 -0.3757487318 0.1995535728 C3 -0.0094750000 2 N0_1 N -0.4986622675 -0.5343102584 0.1117767248 N -0.5066723000 2 C7_1 C -0.6205895537 -0.6408556562 0.1510766012 C3 -0.1393062000 2 C5_1 C -0.5984730508 -0.4984988422 0.2069099243 C3 -0.1201610000 2 H4_1 H -0.4685381445 -0.2686834522 0.2178013238 H 0.1201610000 0 C8_1 C -0.5458042661 -0.5795040754 0.0839074385 C3 0.4517458000 2 H0_1 H -0.4301822576 -0.4735239916 0.1100544483 H 0.3325750000 0 C6_1 C -0.6528854552 -0.6310131441 0.1823986115 C3 -0.1201610000 2 H7_1 H -0.6634248484 -0.7515888036 0.1326923366 H 0.1201610000 0 H5_1 H -0.6240329842 -0.4925447951 0.2315466691 H 0.1201610000 0 S0_1 S -0.6557283364 -0.4355448798 0.0776806248 S2 -0.0456008000 3 C9_1 C -0.5071878765 -0.7127906285 0.0556062242 C3 -0.4854364000 2 H6_1 H -0.7207839100 -0.7330828438 0.1878181666 H 0.1201610000 0 C11_1 C -0.6510435561 -0.5516546346 0.0375374861 C3 0.0995224000 2 C0_1 C -0.4192890025 -0.8609576994 0.0539387506 C2 0.5043514000 1 C10_1 C -0.5681577144 -0.6932824907 0.0294429961 C3 -0.1193350000 2 C1_1 C -0.7302905641 -0.4994091962 0.0163319435 C4 -0.1639421000 3 N2_1 N -0.3472584771 -0.9921557661 0.0525786169 N -0.4826460000 1 H8_1 H -0.5515982317 -0.7854965192 0.0054530832 H 0.1201610000 0 H1_1 H -0.7922966782 -0.6197225235 0.0265029472 H 0.0677642000 0 H2_1 H -0.7148781094 -0.6165740491 -0.0070985756 H 0.0677642000 0 H3_1 H -0.7445873985 -0.2222215605 0.0127391992 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_417 _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 7.4857982005 _cell_length_b 8.3776837944 _cell_length_c 11.0564094167 _cell_angle_alpha 81.4372684887 _cell_angle_beta 79.3123532403 _cell_angle_gamma 116.2897707747 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3312416050 0.6763983306 0.9976852189 S2 -0.0456008000 3 C8_0 C 0.2841034204 0.4667752388 0.9679133179 C3 0.4517458000 2 C11_0 C 0.4239557645 0.7910681986 0.8364582912 C3 0.0995224000 2 N0_0 N 0.2202192497 0.3054408148 1.0568395896 N -0.5066723000 2 C9_0 C 0.3312451006 0.4857476705 0.8357518463 C3 -0.4854364000 2 C1_0 C 0.4996345408 0.9929921482 0.7955701043 C4 -0.1639421000 3 C10_0 C 0.4139633209 0.6714534495 0.7629689306 C3 -0.1193350000 2 C2_0 C 0.1490964418 0.2563444525 1.1871777560 C3 0.4659746000 2 H0_0 H 0.2229018495 0.1976383532 1.0230636497 H 0.3325750000 0 C0_0 C 0.2856192735 0.3370528169 0.7800951232 C2 0.5043514000 1 H1_0 H 0.6053785954 1.0682599254 0.8485150273 H 0.0677642000 0 H2_0 H 0.3712096540 1.0250185949 0.8096856467 H 0.0677642000 0 H3_0 H 0.5834174154 1.0455091579 0.6934949042 H 0.0677642000 0 H8_0 H 0.4649877207 0.7113664579 0.6591610158 H 0.1201610000 0 C3_0 C 0.0984259072 0.0772853539 1.2598647959 C3 -0.3694294000 2 C7_0 C 0.1214730831 0.3759478599 1.2571601389 C3 -0.1393062000 2 N2_0 N 0.2400870903 0.2149535059 0.7316193227 N -0.4826460000 1 N1_0 N 0.1295950100 -0.0546681137 1.2025441882 N 0.6580224000 2 C4_0 C 0.0200489474 0.0247963618 1.3935181378 C3 -0.0094750000 2 C6_0 C 0.0494476865 0.3226909345 1.3888383982 C3 -0.1201610000 2 H7_0 H 0.1534656039 0.5124128552 1.2083229231 H 0.1201610000 0 O0_0 O 0.0864583233 -0.2063711948 1.2715806880 O1 -0.3770620000 2 O1_0 O 0.2039922988 -0.0132017011 1.0826686838 O1 -0.3770620000 2 C5_0 C -0.0030431155 0.1460559233 1.4584433320 C3 -0.1201610000 2 H4_0 H -0.0204166581 -0.1139416495 1.4431677875 H 0.1201610000 0 H6_0 H 0.0316354727 0.4207630660 1.4375562303 H 0.1201610000 0 H5_0 H -0.0594716324 0.1057754130 1.5621406233 H 0.1201610000 0 H0_1 H 0.6975717652 0.6471825914 1.1548637361 H 0.3325750000 0 N0_1 N 0.7090811211 0.5438019772 1.1182543233 N -0.5066723000 2 C2_1 C 0.6485894213 0.3907335956 1.2140393324 C3 0.4659746000 2 C8_1 C 0.7846177019 0.5845299177 0.9887659086 C3 0.4517458000 2 C3_1 C 0.5893086199 0.3933902682 1.3445497985 C3 -0.3694294000 2 C7_1 C 0.6426899009 0.2267450582 1.1922131347 C3 -0.1393062000 2 S0_1 S 0.8064199725 0.4385101327 0.8994970127 S2 -0.0456008000 3 C9_1 C 0.8546972110 0.7596819550 0.9084051484 C3 -0.4854364000 2 N1_1 N 0.5993223122 0.5542803799 1.3798821301 N 0.6580224000 2 C4_1 C 0.5206259815 0.2364318186 1.4446483632 C3 -0.0094750000 2 C6_1 C 0.5755281737 0.0737388283 1.2921326706 C3 -0.1201610000 2 H7_1 H 0.6926879936 0.2169350056 1.0960621979 H 0.1201610000 0 C11_1 C 0.9090784954 0.6080350369 0.7563692463 C3 0.0995224000 2 C0_1 C 0.8423019471 0.9014844247 0.9573518481 C2 0.5043514000 1 C10_1 C 0.9262918916 0.7705351379 0.7770232266 C3 -0.1193350000 2 O0_1 O 0.5800354727 0.5586561714 1.4936558704 O1 -0.3770620000 2 O1_1 O 0.6286717107 0.6899885926 1.2946452832 O1 -0.3770620000 2 C5_1 C 0.5113682911 0.0769189356 1.4189953866 C3 -0.1201610000 2 H4_1 H 0.4701474111 0.2433723612 1.5417234585 H 0.1201610000 0 H6_1 H 0.5740984554 -0.0497269195 1.2710851233 H 0.1201610000 0 C1_1 C 0.9581842708 0.5621289764 0.6335534561 C4 -0.1639421000 3 N2_1 N 0.8218275562 1.0121010521 1.0029333530 N -0.4826460000 1 H8_1 H 0.9920033849 0.8975642781 0.7023102363 H 0.1201610000 0 H5_1 H 0.4559626650 -0.0450770756 1.4967658884 H 0.1201610000 0 H1_1 H 1.0773593774 0.6872109503 0.5598238126 H 0.0677642000 0 H2_1 H 0.8196486785 0.5029342421 0.5987535046 H 0.0677642000 0 H3_1 H 1.0170885486 0.4631757364 0.6430938563 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_418 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1432620977 _cell_length_b 8.0190536172 _cell_length_c 19.8544851108 _cell_angle_alpha 86.4243817054 _cell_angle_beta 84.8674207168 _cell_angle_gamma 67.7199251598 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8203209635 0.9076235560 0.4664121747 S2 -0.0456008000 3 C8_0 C 1.0227202917 0.7360739737 0.4466292487 C3 0.4517458000 2 C11_0 C 0.7718660222 0.9538880725 0.3820456111 C3 0.0995224000 2 N0_0 N 1.1405605375 0.6256364351 0.4907307665 N -0.5066723000 2 C9_0 C 1.0512865875 0.7195900365 0.3761394449 C3 -0.4854364000 2 C1_0 C 0.6010464663 1.0961740982 0.3631277744 C4 -0.1639421000 3 C10_0 C 0.9076759247 0.8439012997 0.3404827517 C3 -0.1193350000 2 C2_0 C 1.1386348921 0.6178526767 0.5598297156 C3 0.4659746000 2 H0_0 H 1.2539683547 0.5266424437 0.4696416988 H 0.3325750000 0 C0_0 C 1.2031926987 0.5906064009 0.3439002891 C2 0.5043514000 1 H1_0 H 0.4857596757 1.0702247799 0.3871975387 H 0.0677642000 0 H2_0 H 0.5951739261 1.0992837615 0.3081322782 H 0.0677642000 0 H3_0 H 0.5874677929 1.2304849753 0.3778192613 H 0.0677642000 0 H8_0 H 0.9036982387 0.8499097692 0.2856646162 H 0.1201610000 0 C3_0 C 1.2818630364 0.4835960432 0.5935750380 C3 -0.3694294000 2 C7_0 C 0.9994323060 0.7374118530 0.6016244101 C3 -0.1393062000 2 N2_0 N 1.3280499900 0.4843056212 0.3157739560 N -0.4826460000 1 N1_0 N 1.4308560693 0.3517720831 0.5579416734 N 0.6580224000 2 C4_0 C 1.2815390986 0.4751087714 0.6644630827 C3 -0.0094750000 2 C6_0 C 1.0020266752 0.7258189238 0.6713539825 C3 -0.1201610000 2 H7_0 H 0.8874625065 0.8421231113 0.5791564591 H 0.1201610000 0 O0_0 O 1.5515268331 0.2398224865 0.5901984509 O1 -0.3770620000 2 O1_0 O 1.4373556213 0.3513240989 0.4938366202 O1 -0.3770620000 2 C5_0 C 1.1437223583 0.5950407190 0.7035812741 C3 -0.1201610000 2 H4_0 H 1.3939413857 0.3709388106 0.6868246340 H 0.1201610000 0 H6_0 H 0.8905145806 0.8202225273 0.7012251273 H 0.1201610000 0 H5_0 H 1.1450843416 0.5877815495 0.7585021815 H 0.1201610000 0 H5_1 H 1.2649653474 0.8707789310 0.2580198377 H 0.1201610000 0 C5_1 C 1.2850957902 0.8738470872 0.2030669414 C3 -0.1201610000 2 C4_1 C 1.1620069599 1.0019756653 0.1644929636 C3 -0.0094750000 2 C6_1 C 1.4352611744 0.7447575646 0.1703214798 C3 -0.1201610000 2 C3_1 C 1.1860446951 1.0051607700 0.0935026834 C3 -0.3694294000 2 H4_1 H 1.0415079144 1.1018802712 0.1873385820 H 0.1201610000 0 C7_1 C 1.4623764777 0.7453780662 0.1005638761 C3 -0.1393062000 2 H6_1 H 1.5316533681 0.6400145200 0.1998665367 H 0.1201610000 0 N1_1 N 1.0499349347 1.1432990791 0.0582992036 N 0.6580224000 2 C2_1 C 1.3398080692 0.8748079757 0.0592787791 C3 0.4659746000 2 H7_1 H 1.5794874144 0.6411325076 0.0776117123 H 0.1201610000 0 O0_1 O 0.9201677566 1.2528850888 0.0909944267 O1 -0.3770620000 2 O1_1 O 1.0639214276 1.1518595771 -0.0059015658 O1 -0.3770620000 2 N0_1 N 1.3622589761 0.8787735184 -0.0098501559 N -0.5066723000 2 C8_1 C 1.4941771616 0.7734111264 -0.0542939496 C3 0.4517458000 2 H0_1 H 1.2561774586 0.9812604745 -0.0306312898 H 0.3325750000 0 S0_1 S 1.6906635317 0.5999198008 -0.0350190383 S2 -0.0456008000 3 C9_1 C 1.4878218773 0.7977251572 -0.1247592832 C3 -0.4854364000 2 C11_1 C 1.7646131669 0.5617106198 -0.1197180673 C3 0.0995224000 2 C0_1 C 1.3467272153 0.9312416758 -0.1566352352 C2 0.5043514000 1 C10_1 C 1.6418711416 0.6763107563 -0.1608967853 C3 -0.1193350000 2 C1_1 C 1.9394424111 0.4184214429 -0.1391264773 C4 -0.1639421000 3 N2_1 N 1.2318382365 1.0428357946 -0.1842053571 N -0.4826460000 1 H8_1 H 1.6578500912 0.6720360807 -0.2158742304 H 0.1201610000 0 H1_1 H 2.0504255329 0.4456557231 -0.1210929535 H 0.0677642000 0 H2_1 H 1.9495302328 0.2853949970 -0.1183548431 H 0.0677642000 0 H3_1 H 1.9574158347 0.4108965564 -0.1943639494 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_419 _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 29.2195737099 _cell_length_b 3.8940825764 _cell_length_c 20.8072456715 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2772232879 0.5962478165 0.5328703623 S2 -0.0456008000 3 C8_0 C 0.2192899325 0.6580890309 0.5225157862 C3 0.4517458000 2 C11_0 C 0.2702558759 0.4298280957 0.6097065778 C3 0.0995224000 2 N0_0 N 0.1978411180 0.7794910748 0.4683716422 N -0.5066723000 2 C9_0 C 0.1954142784 0.5479521547 0.5773916323 C3 -0.4854364000 2 C1_0 C 0.3112601202 0.3197122301 0.6472334730 C4 -0.1639421000 3 C10_0 C 0.2249655142 0.4196001852 0.6265476464 C3 -0.1193350000 2 C2_0 C 0.2143560654 0.9307575500 0.4135299705 C3 0.4659746000 2 H0_0 H 0.1625318959 0.7544532321 0.4666148210 H 0.3325750000 0 C0_0 C 0.1473269285 0.5641866552 0.5818255923 C2 0.5043514000 1 H1_0 H 0.3345259935 0.5353875536 0.6573446362 H 0.0677642000 0 H2_0 H 0.3312652722 0.1258323126 0.6210612687 H 0.0677642000 0 H3_0 H 0.3002886336 0.2117571449 0.6933953145 H 0.0677642000 0 H8_0 H 0.2120848041 0.3250317002 0.6723926701 H 0.1201610000 0 C3_0 C 0.1834781236 1.0271987362 0.3629451487 C3 -0.3694294000 2 C7_0 C 0.2611903398 1.0038351251 0.4034500982 C3 -0.1393062000 2 N2_0 N 0.1073228201 0.5797545708 0.5838136048 N -0.4826460000 1 N1_0 N 0.1352463836 0.9655112718 0.3658784679 N 0.6580224000 2 C4_0 C 0.1997553041 1.1864190369 0.3066548726 C3 -0.0094750000 2 C6_0 C 0.2763811475 1.1569689186 0.3474005604 C3 -0.1201610000 2 H7_0 H 0.2863557523 0.9443132238 0.4402939408 H 0.1201610000 0 O0_0 O 0.1185907329 0.8142409763 0.4146657218 O1 -0.3770620000 2 O1_0 O 0.1103915810 1.0582864634 0.3203481387 O1 -0.3770620000 2 C5_0 C 0.2457904484 1.2489810936 0.2982779793 C3 -0.1201610000 2 H4_0 H 0.1745176264 1.2557079288 0.2705241782 H 0.1201610000 0 H6_0 H 0.3126778044 1.2099893320 0.3418365692 H 0.1201610000 0 H5_0 H 0.2586938082 1.3709110816 0.2548389336 H 0.1201610000 0 O1_1 O 0.3669902408 0.1202708697 0.5091298828 O1 -0.3770620000 2 N1_1 N 0.3876253869 0.2973336511 0.4682712637 N 0.6580224000 2 O0_1 O 0.3671834657 0.4111351479 0.4188979131 O1 -0.3770620000 2 C3_1 C 0.4351957345 0.3691177177 0.4768237173 C3 -0.3694294000 2 C2_1 C 0.4623023327 0.5383045992 0.4287568094 C3 0.4659746000 2 C4_1 C 0.4551173195 0.2517030588 0.5343338079 C3 -0.0094750000 2 N0_1 N 0.4422043137 0.6587745555 0.3736097354 N -0.5066723000 2 C7_1 C 0.5096415121 0.5668737478 0.4415090872 C3 -0.1393062000 2 C5_1 C 0.5012879652 0.2921909716 0.5455580864 C3 -0.1201610000 2 H4_1 H 0.4327989144 0.1246503488 0.5686898607 H 0.1201610000 0 C8_1 C 0.4602957764 0.8130207965 0.3199854463 C3 0.4517458000 2 H0_1 H 0.4074294097 0.6060624059 0.3728928843 H 0.3325750000 0 C6_1 C 0.5285242971 0.4474240401 0.4981605272 C3 -0.1201610000 2 H7_1 H 0.5326271483 0.6826165574 0.4066724957 H 0.1201610000 0 H5_1 H 0.5169319337 0.1989520153 0.5896564519 H 0.1201610000 0 S0_1 S 0.5158976887 0.9521325648 0.3101086512 S2 -0.0456008000 3 C9_1 C 0.4345685163 0.8825525093 0.2644337734 C3 -0.4854364000 2 H6_1 H 0.5651394505 0.4759529391 0.5059453002 H 0.1201610000 0 C11_1 C 0.5057935842 1.0943083273 0.2323078173 C3 0.0995224000 2 C0_1 C 0.3882935328 0.7847685229 0.2579532669 C2 0.5043514000 1 C10_1 C 0.4610664312 1.0430269247 0.2151424493 C3 -0.1193350000 2 C1_1 C 0.5443701321 1.2379169677 0.1937266726 C4 -0.1639421000 3 N2_1 N 0.3500908139 0.6966136406 0.2534275316 N -0.4826460000 1 H8_1 H 0.4465163590 1.1141505169 0.1687902214 H 0.1201610000 0 H1_1 H 0.5702117772 1.0400302496 0.1829218928 H 0.0677642000 0 H2_1 H 0.5621530815 1.4451181077 0.2193749986 H 0.0677642000 0 H3_1 H 0.5312868221 1.3390221287 0.1481111540 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 3.9045619404 _cell_length_b 20.9272279415 _cell_length_c 14.6334862535 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.1022490886 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0809118650 0.1289348148 0.1998590375 S2 -0.0456008000 3 C8_0 C -0.1593004630 0.1445295011 0.3154785887 C3 0.4517458000 2 C11_0 C 0.0856622348 0.0536734713 0.2189371939 C3 0.0995224000 2 N0_0 N -0.2883447317 0.2002101865 0.3543908575 N -0.5066723000 2 C9_0 C -0.0553608839 0.0924425528 0.3670142867 C3 -0.4854364000 2 C1_0 C 0.2083664788 0.0127189097 0.1393170489 C4 -0.1639421000 3 C10_0 C 0.0835504294 0.0412031404 0.3108599387 C3 -0.1193350000 2 C2_0 C -0.4351709069 0.2525973187 0.3171849596 C3 0.4659746000 2 H0_0 H -0.2715187824 0.2058890198 0.4242074041 H 0.3325750000 0 C0_0 C -0.0863288219 0.0919138776 0.4637811863 C2 0.5043514000 1 H1_0 H 0.4193555256 0.0355927014 0.0967657303 H 0.0677642000 0 H2_0 H 0.0034683717 0.0030758667 0.0940078195 H 0.0677642000 0 H3_0 H 0.2995565876 -0.0331153430 0.1642183276 H 0.0677642000 0 H8_0 H 0.1754371354 -0.0030622857 0.3394293697 H 0.1201610000 0 C3_0 C -0.5340281980 0.3067972081 0.3734586857 C3 -0.3694294000 2 C7_0 C -0.4983987455 0.2567955336 0.2237263432 C3 -0.1393062000 2 N2_0 N -0.1127301709 0.0924533437 0.5441285754 N -0.4826460000 1 N1_0 N -0.4689217510 0.3109892075 0.4678389098 N 0.6580224000 2 C4_0 C -0.6930136046 0.3601669849 0.3364769170 C3 -0.0094750000 2 C6_0 C -0.6504045791 0.3101156167 0.1887301852 C3 -0.1201610000 2 H7_0 H -0.4291558823 0.2177103844 0.1769213103 H 0.1201610000 0 O0_0 O -0.5425126047 0.3611133439 0.5113991976 O1 -0.3770620000 2 O1_0 O -0.3325562094 0.2638170494 0.5056974257 O1 -0.3770620000 2 C5_0 C -0.7504159611 0.3624400397 0.2449155082 C3 -0.1201610000 2 H4_0 H -0.7678734425 0.3990472768 0.3832014384 H 0.1201610000 0 H6_0 H -0.6943871550 0.3112141439 0.1163078762 H 0.1201610000 0 H5_0 H -0.8727577230 0.4034831126 0.2157336287 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 14.4677259388 _cell_length_b 3.8642009594 _cell_length_c 42.2969660303 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.2172661205 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2157991624 0.4052501760 0.1785279199 S2 -0.0456008000 3 C8_0 C -0.3286022821 0.2665107537 0.1745806761 C3 0.4517458000 2 C11_0 C -0.2323456584 0.5408223106 0.2172772124 C3 0.0995224000 2 N0_0 N -0.3686737395 0.1240261984 0.1481247137 N -0.5066723000 2 C9_0 C -0.3775662406 0.3307030355 0.2025838031 C3 -0.4854364000 2 C1_0 C -0.1530502621 0.6827551502 0.2359014294 C4 -0.1639421000 3 C10_0 C -0.3217667181 0.4874086002 0.2265452843 C3 -0.1193350000 2 C2_0 C -0.3314220548 0.0033242837 0.1204463301 C3 0.4659746000 2 H0_0 H -0.4396189975 0.0870034350 0.1486434150 H 0.3325750000 0 C0_0 C -0.4706980164 0.2332385810 0.2064552264 C2 0.5043514000 1 H1_0 H -0.1149787487 0.8802901503 0.2225893836 H 0.0677642000 0 H2_0 H -0.1029967708 0.4788075128 0.2421866941 H 0.0677642000 0 H3_0 H -0.1786693172 0.7988377073 0.2578636903 H 0.0677642000 0 H8_0 H -0.3491252816 0.5565214762 0.2496749705 H 0.1201610000 0 C3_0 C -0.3900539968 -0.1449679248 0.0965523273 C3 -0.3694294000 2 C7_0 C -0.2357522656 0.0110123344 0.1139156731 C3 -0.1393062000 2 N2_0 N -0.5477411764 0.1448523252 0.2090538822 N -0.4826460000 1 N1_0 N -0.4877386779 -0.1845554776 0.1004659969 N 0.6580224000 2 C4_0 C -0.3528022257 -0.2693121102 0.0680317429 C3 -0.0094750000 2 C6_0 C -0.2007994937 -0.1132539223 0.0857487588 C3 -0.1201610000 2 H7_0 H -0.1872138201 0.1116256248 0.1312892323 H 0.1201610000 0 O0_0 O -0.5260593484 -0.0665888199 0.1251622383 O1 -0.3770620000 2 O1_0 O -0.5335854199 -0.3365304681 0.0795963567 O1 -0.3770620000 2 C5_0 C -0.2591159445 -0.2530752609 0.0624242537 C3 -0.1201610000 2 H4_0 H -0.4007633445 -0.3806046000 0.0509873479 H 0.1201610000 0 H6_0 H -0.1266377904 -0.1047352338 0.0817810010 H 0.1201610000 0 H5_0 H -0.2295045139 -0.3530337585 0.0406478767 H 0.1201610000 0 O1_1 O -0.0311275648 -0.1614456825 0.1693359711 O1 -0.3770620000 2 N1_1 N 0.0131870820 -0.3195293642 0.1485648938 N 0.6580224000 2 O0_1 O -0.0263206426 -0.4317615045 0.1237681930 O1 -0.3770620000 2 C3_1 C 0.1103289816 -0.3723669043 0.1526829192 C3 -0.3694294000 2 C2_1 C 0.1677864201 -0.5182440728 0.1284920081 C3 0.4659746000 2 C4_1 C 0.1484131054 -0.2633129319 0.1816895335 C3 -0.0094750000 2 N0_1 N 0.1294892154 -0.6287634280 0.1005291967 N -0.5066723000 2 C7_1 C 0.2635276746 -0.5338575450 0.1350568724 C3 -0.1393062000 2 C5_1 C 0.2419387661 -0.2912750146 0.1874481966 C3 -0.1201610000 2 H4_1 H 0.1013416091 -0.1542308004 0.1990067545 H 0.1201610000 0 C8_1 C 0.1687367240 -0.7655020020 0.0737850715 C3 0.4517458000 2 H0_1 H 0.0586820610 -0.5880627097 0.1000790654 H 0.3325750000 0 C6_1 C 0.2993957169 -0.4236311867 0.1636571899 C3 -0.1201610000 2 H7_1 H 0.3114620972 -0.6301573728 0.1174183816 H 0.1201610000 0 H5_1 H 0.2718177608 -0.2061018492 0.2097574028 H 0.1201610000 0 S0_1 S 0.2810845415 -0.9079401717 0.0698213078 S2 -0.0456008000 3 C9_1 C 0.1194840111 -0.8195823188 0.0455290492 C3 -0.4854364000 2 H6_1 H 0.3735315689 -0.4390792135 0.1676818555 H 0.1201610000 0 C11_1 C 0.2641454220 -1.0315479920 0.0307426855 C3 0.0995224000 2 C0_1 C 0.0263084229 -0.7203255325 0.0418309180 C2 0.5043514000 1 C10_1 C 0.1749524080 -0.9711759615 0.0213277209 C3 -0.1193350000 2 C1_1 C 0.3431147560 -1.1733894295 0.0121849556 C4 -0.1639421000 3 N2_1 N -0.0509000357 -0.6323933626 0.0393876247 N -0.4826460000 1 H8_1 H 0.1479628633 -1.0346696495 -0.0020277946 H 0.1201610000 0 H1_1 H 0.3962756628 -0.9753021941 0.0077579059 H 0.0677642000 0 H2_1 H 0.3773040522 -1.3879959209 0.0245864263 H 0.0677642000 0 H3_1 H 0.3178377160 -1.2651279804 -0.0107904971 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_422 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9131904854 _cell_length_b 15.2241232568 _cell_length_c 20.8381254429 _cell_angle_alpha 95.4480439463 _cell_angle_beta 78.1152244402 _cell_angle_gamma 100.8565609074 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4662060202 0.5835848961 0.2870328951 S2 -0.0456008000 3 C8_0 C 0.4982220612 0.6925466947 0.2666552538 C3 0.4517458000 2 C11_0 C 0.2240987956 0.6027042873 0.3652020178 C3 0.0995224000 2 N0_0 N 0.6591111875 0.7283093266 0.2075622303 N -0.5066723000 2 C9_0 C 0.3210661299 0.7418345735 0.3193214669 C3 -0.4854364000 2 C1_0 C 0.1043531856 0.5291314713 0.4112310020 C4 -0.1639421000 3 C10_0 C 0.1663136717 0.6892888376 0.3746572850 C3 -0.1193350000 2 C2_0 C 0.8304070166 0.6911063700 0.1504313854 C3 0.4659746000 2 H0_0 H 0.6310373143 0.7933967798 0.2020047165 H 0.3325750000 0 C0_0 C 0.2902685220 0.8322790493 0.3169959303 C2 0.5043514000 1 H1_0 H 0.3276291114 0.5033000377 0.4224782145 H 0.0677642000 0 H2_0 H -0.0645428504 0.4722207670 0.3903581999 H 0.0677642000 0 H3_0 H -0.0477390266 0.5541396867 0.4572579391 H 0.0677642000 0 H8_0 H 0.0120935432 0.7145514805 0.4197992433 H 0.1201610000 0 C3_0 C 0.9175112860 0.7388529411 0.0914047759 C3 -0.3694294000 2 C7_0 C 0.9261639661 0.6052480210 0.1453265942 C3 -0.1393062000 2 N2_0 N 0.2593690173 0.9071303123 0.3155973434 N -0.4826460000 1 N1_0 N 0.8179391732 0.8239681933 0.0885295826 N 0.6580224000 2 C4_0 C 1.0909797472 0.7014115735 0.0321378111 C3 -0.0094750000 2 C6_0 C 1.0981729585 0.5699688206 0.0865631217 C3 -0.1201610000 2 H7_0 H 0.8712278094 0.5648277413 0.1877806409 H 0.1201610000 0 O0_0 O 0.6930364088 0.8653507958 0.1413539494 O1 -0.3770620000 2 O1_0 O 0.8518529544 0.8555582924 0.0339979579 O1 -0.3770620000 2 C5_0 C 1.1834076021 0.6177745849 0.0292302859 C3 -0.1201610000 2 H4_0 H 1.1499411622 0.7409110061 -0.0108583431 H 0.1201610000 0 H6_0 H 1.1678962836 0.5038643092 0.0861688118 H 0.1201610000 0 H5_0 H 1.3206644384 0.5897584654 -0.0167811928 H 0.1201610000 0 N2_1 N -0.0822125769 0.4020686693 0.1931508676 N -0.4826460000 1 C0_1 C -0.0207091060 0.3291707799 0.1894985902 C2 0.5043514000 1 C9_1 C 0.0511111465 0.2411361122 0.1844482618 C3 -0.4854364000 2 C8_1 C -0.0153405185 0.1871763832 0.2381994609 C3 0.4517458000 2 C10_1 C 0.1979487153 0.1969778072 0.1244306292 C3 -0.1193350000 2 S0_1 S 0.1022530992 0.0838699271 0.2127062187 S2 -0.0456008000 3 N0_1 N -0.1626069064 0.2150735221 0.3006655789 N -0.5066723000 2 C11_1 C 0.2434192724 0.1116791176 0.1315354367 C3 0.0995224000 2 H8_1 H 0.2645162322 0.2275556546 0.0773659913 H 0.1201610000 0 C2_1 C -0.2025664559 0.1792368505 0.3600154930 C3 0.4659746000 2 H0_1 H -0.2508830165 0.2759609106 0.3061455546 H 0.3325750000 0 C1_1 C 0.3832566889 0.0448633484 0.0808557272 C4 -0.1639421000 3 C3_1 C -0.3508302137 0.2259758944 0.4193130536 C3 -0.3694294000 2 C7_1 C -0.1013883716 0.0967733018 0.3671380760 C3 -0.1393062000 2 H1_1 H 0.1691040282 0.0042468833 0.0586365495 H 0.0677642000 0 H2_1 H 0.5106602098 -0.0012906666 0.1014235460 H 0.0677642000 0 H3_1 H 0.5779381604 0.0792621066 0.0414749790 H 0.0677642000 0 N1_1 N -0.4761909518 0.3083935660 0.4194978429 N 0.6580224000 2 C4_1 C -0.3833974703 0.1915172741 0.4809078105 C3 -0.0094750000 2 C6_1 C -0.1377545127 0.0641684383 0.4282707101 C3 -0.1201610000 2 H7_1 H 0.0094655277 0.0568105359 0.3246439719 H 0.1201610000 0 O0_1 O -0.4617936461 0.3418657747 0.3651834479 O1 -0.3770620000 2 O1_1 O -0.5995071962 0.3459813858 0.4727930858 O1 -0.3770620000 2 C5_1 C -0.2765069654 0.1115779702 0.4859953877 C3 -0.1201610000 2 H4_1 H -0.4941422877 0.2303320128 0.5240473225 H 0.1201610000 0 H6_1 H -0.0533491274 0.0004806118 0.4304737645 H 0.1201610000 0 H5_1 H -0.3025432232 0.0858552650 0.5340924132 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_423 _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 8.1261998115 _cell_length_b 19.7623162229 _cell_length_c 8.0165700707 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.2467497604 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4805261107 0.8860868503 0.8635349757 S2 -0.0456008000 3 C8_0 C -0.2805427006 0.8667719207 1.0359821097 C3 0.4517458000 2 C11_0 C -0.5395137739 0.8013951297 0.8193139660 C3 0.0995224000 2 N0_0 N -0.1562184852 0.9111539985 1.1444882062 N -0.5066723000 2 C9_0 C -0.2614930953 0.7962952352 1.0551351509 C3 -0.4854364000 2 C1_0 C -0.7111419289 0.7819770711 0.6747152470 C4 -0.1639421000 3 C10_0 C -0.4092501154 0.7601921269 0.9310381033 C3 -0.1193350000 2 C2_0 C -0.1463563700 0.9802748270 1.1467747630 C3 0.4659746000 2 H0_0 H -0.0459702966 0.8902589700 1.2449245513 H 0.3325750000 0 C0_0 C -0.1143449411 0.7643789490 1.1861274143 C2 0.5043514000 1 H1_0 H -0.8255844177 0.8003494093 0.7032267410 H 0.0677642000 0 H2_0 H -0.7192040321 0.7267145598 0.6634519732 H 0.0677642000 0 H3_0 H -0.7249289557 0.8023964253 0.5430908869 H 0.0677642000 0 H8_0 H -0.4153865259 0.7052012595 0.9228101969 H 0.1201610000 0 C3_0 C 0.0030827339 1.0142337432 1.2781630635 C3 -0.3694294000 2 C7_0 C -0.2787548845 1.0218733340 1.0240951647 C3 -0.1393062000 2 N2_0 N 0.0058219421 0.7367542661 1.2954106568 N -0.4826460000 1 N1_0 N 0.1464177618 0.9787605352 1.4123805368 N 0.6580224000 2 C4_0 C 0.0149527219 1.0851641173 1.2810694536 C3 -0.0094750000 2 C6_0 C -0.2640541698 1.0916440013 1.0300876594 C3 -0.1201610000 2 H7_0 H -0.3949432057 0.9992199471 0.9213971381 H 0.1201610000 0 O0_0 O 0.1420833001 0.9146019321 1.4174102593 O1 -0.3770620000 2 O1_0 O 0.2728117275 1.0111719154 1.5218865816 O1 -0.3770620000 2 C5_0 C -0.1164398306 1.1240966703 1.1581380009 C3 -0.1201610000 2 H4_0 H 0.1314814318 1.1076976883 1.3833407707 H 0.1201610000 0 H6_0 H -0.3706740685 1.1213745698 0.9334508924 H 0.1201610000 0 H5_0 H -0.1055970954 1.1790534581 1.1610149453 H 0.1201610000 0 H2_1 H -0.7592987873 1.0345035804 0.8301531292 H 0.0677642000 0 C1_1 C -0.8704910846 1.0581694895 0.8546991656 C4 -0.1639421000 3 C11_1 C -1.0450056597 1.0391724069 0.7138719718 C3 0.0995224000 2 H1_1 H -0.8549792843 1.1132239111 0.8541163398 H 0.0677642000 0 H3_1 H -0.8593466477 1.0430606572 0.9900616839 H 0.0677642000 0 S0_1 S -1.1081576482 0.9547198153 0.6732898612 S2 -0.0456008000 3 C10_1 C -1.1739443264 1.0807117602 0.6013445290 C3 -0.1193350000 2 C8_1 C -1.3077962866 0.9744492009 0.5009133774 C3 0.4517458000 2 C9_1 C -1.3241512139 1.0449655543 0.4797072205 C3 -0.4854364000 2 H8_1 H -1.1604019743 1.1355755083 0.6036878795 H 0.1201610000 0 N0_1 N -1.4332890783 0.9302543012 0.3932292548 N -0.5066723000 2 C0_1 C -1.4706613090 1.0771515753 0.3485011198 C2 0.5043514000 1 C2_1 C -1.4434749119 0.8611224859 0.3910752542 C3 0.4659746000 2 H0_1 H -1.5427953969 0.9512281621 0.2921142906 H 0.3325750000 0 N2_1 N -1.5907787939 1.1052107060 0.2401420527 N -0.4826460000 1 C3_1 C -1.5909411979 0.8270725270 0.2572577673 C3 -0.3694294000 2 C7_1 C -1.3136950071 0.8196494257 0.5173280689 C3 -0.1393062000 2 N1_1 N -1.7330552701 0.8624343102 0.1215006962 N 0.6580224000 2 C4_1 C -1.6022570011 0.7560829198 0.2542444016 C3 -0.0094750000 2 C6_1 C -1.3282265448 0.7499018537 0.5117437694 C3 -0.1201610000 2 H7_1 H -1.2009749098 0.8424548486 0.6240933233 H 0.1201610000 0 O0_1 O -1.7302452222 0.9266317953 0.1179459158 O1 -0.3770620000 2 O1_1 O -1.8570573634 0.8298612646 0.0090055993 O1 -0.3770620000 2 C5_1 C -1.4723532105 0.7173282258 0.3793474989 C3 -0.1201610000 2 H4_1 H -1.7185752421 0.7333913762 0.1519668282 H 0.1201610000 0 H6_1 H -1.2266829269 0.7202360739 0.6142767287 H 0.1201610000 0 H5_1 H -1.4826075657 0.6623759627 0.3775686690 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_424 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 24.6489735181 _cell_length_b 3.9029096392 _cell_length_c 30.7742753559 _cell_angle_alpha 90.0000000000 _cell_angle_beta 127.1617397454 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6526924418 0.1138616119 0.9955237969 S2 -0.0456008000 3 C8_0 C 0.6711456083 -0.0165785933 1.0567184930 C3 0.4517458000 2 C11_0 C 0.5691639905 -0.0287231491 0.9583099382 C3 0.0995224000 2 N0_0 N 0.7312757719 0.0247121773 1.1078712949 N -0.5066723000 2 C9_0 C 0.6140162309 -0.1738921900 1.0479688567 C3 -0.4854364000 2 C1_0 C 0.5216431566 0.0180964957 0.8981122421 C4 -0.1639421000 3 C10_0 C 0.5566203883 -0.1767523780 0.9917416888 C3 -0.1193350000 2 C2_0 C 0.7925177129 0.1606289847 1.1252870949 C3 0.4659746000 2 H0_0 H 0.7323162345 -0.0574517060 1.1404343717 H 0.3325750000 0 C0_0 C 0.6156654125 -0.3201777669 1.0906171916 C2 0.5043514000 1 H1_0 H 0.5433484520 -0.0869686084 0.8785485677 H 0.0677642000 0 H2_0 H 0.5102752462 0.2898414355 0.8868923582 H 0.0677642000 0 H3_0 H 0.4735412826 -0.1123952545 0.8821152315 H 0.0677642000 0 H8_0 H 0.5075444695 -0.2859772300 0.9765327238 H 0.1201610000 0 C3_0 C 0.8482984608 0.1686070195 1.1824097517 C3 -0.3694294000 2 C7_0 C 0.8050884745 0.2942085431 1.0894045209 C3 -0.1393062000 2 N2_0 N 0.6184636357 -0.4469871712 1.1264600537 N -0.4826460000 1 N1_0 N 0.8443474752 0.0198210170 1.2229618245 N 0.6580224000 2 C4_0 C 0.9112273019 0.3119225135 1.2008332803 C3 -0.0094750000 2 C6_0 C 0.8675719308 0.4309301023 1.1083825641 C3 -0.1201610000 2 H7_0 H 0.7655130990 0.2880258708 1.0455896594 H 0.1201610000 0 O0_0 O 0.8968493091 0.0044561754 1.2712098055 O1 -0.3770620000 2 O1_0 O 0.7881516702 -0.0998598202 1.2091587413 O1 -0.3770620000 2 C5_0 C 0.9212122398 0.4426967913 1.1645239814 C3 -0.1201610000 2 H4_0 H 0.9515051468 0.3162534452 1.2445152689 H 0.1201610000 0 H6_0 H 0.8742787772 0.5238627145 1.0785096542 H 0.1201610000 0 H5_0 H 0.9704437752 0.5486532247 1.1792827935 H 0.1201610000 0 O1_1 O 0.7110561302 -0.1766049889 0.9194705503 O1 -0.3770620000 2 N1_1 N 0.6632291044 -0.3566133723 0.8809346205 N 0.6580224000 2 O0_1 O 0.6176604726 -0.4776319193 0.8826217832 O1 -0.3770620000 2 C3_1 C 0.6609979997 -0.4228403319 0.8339640649 C3 -0.3694294000 2 C2_1 C 0.7142777545 -0.3198183453 0.8306333961 C3 0.4659746000 2 C4_1 C 0.6033453472 -0.5982543660 0.7905829184 C3 -0.0094750000 2 N0_1 N 0.7700112653 -0.1476276707 0.8731533282 N -0.5066723000 2 C7_1 C 0.7056378669 -0.4055281874 0.7821184767 C3 -0.1393062000 2 C5_1 C 0.5968425502 -0.6773926322 0.7439213439 C3 -0.1201610000 2 H4_1 H 0.5646652392 -0.6703612388 0.7954739462 H 0.1201610000 0 C8_1 C 0.8307540370 -0.0623458074 0.8833365947 C3 0.4517458000 2 H0_1 H 0.7656818822 -0.1016449983 0.9041506292 H 0.3325750000 0 C6_1 C 0.6487321157 -0.5805544627 0.7400593212 C3 -0.1201610000 2 H7_1 H 0.7433816207 -0.3277911669 0.7764820232 H 0.1201610000 0 H5_1 H 0.5523786461 -0.8166308576 0.7108283418 H 0.1201610000 0 S0_1 S 0.8567908367 -0.1693174632 0.8440876588 S2 -0.0456008000 3 C9_1 C 0.8828490578 0.1136544911 0.9304514117 C3 -0.4854364000 2 H6_1 H 0.6445522414 -0.6430136988 0.7036072002 H 0.1201610000 0 C11_1 C 0.9372198379 0.0055909049 0.8905392020 C3 0.0995224000 2 C0_1 C 0.8755230277 0.2513398802 0.9689557267 C2 0.5043514000 1 C10_1 C 0.9430206736 0.1472193864 0.9337979612 C3 -0.1193350000 2 C1_1 C 0.9894102057 -0.0134936732 0.8807935861 C4 -0.1639421000 3 N2_1 N 0.8691947788 0.3762404347 1.0002797561 N -0.4826460000 1 H8_1 H 0.9889130911 0.2754024118 0.9672240823 H 0.1201610000 0 H1_1 H 1.0050027934 -0.2791696828 0.8822965677 H 0.0677642000 0 H2_1 H 0.9699517484 0.0904758478 0.8406494256 H 0.0677642000 0 H3_1 H 1.0348929832 0.1294116176 0.9127658548 H 0.0677642000 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 40.4447828443 _cell_length_b 3.8602928842 _cell_length_c 15.2529365089 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.2194175405 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9110663898 0.8103249020 -0.6920792554 S2 -0.0456008000 3 C8_0 C -0.9015846239 0.6921488964 -0.8022890352 C3 0.4517458000 2 C11_0 C -0.9522897099 0.6713835967 -0.6848802804 C3 0.0995224000 2 N0_0 N -0.8718769191 0.7363966177 -0.8577621647 N -0.5066723000 2 C9_0 C -0.9296628260 0.5439797130 -0.8316725636 C3 -0.4854364000 2 C1_0 C -0.9759444871 0.7024532708 -0.6001960190 C4 -0.1639421000 3 C10_0 C -0.9582087645 0.5364629155 -0.7639838358 C3 -0.1193350000 2 C2_0 C -0.8418573300 0.8751685404 -0.8445665148 C3 0.4659746000 2 H0_0 H -0.8714213219 0.6645149618 -0.9235430664 H 0.3325750000 0 C0_0 C -0.9285955310 0.4130658982 -0.9181744025 C2 0.5043514000 1 H1_0 H -0.9997951072 0.5782173570 -0.6074765150 H 0.0677642000 0 H2_0 H -0.9809269929 0.9740087729 -0.5811262503 H 0.0677642000 0 H3_0 H -0.9657257786 0.5765491500 -0.5455828502 H 0.0677642000 0 H8_0 H -0.9822267776 0.4292954164 -0.7738592749 H 0.1201610000 0 C3_0 C -0.8155266220 0.9172961380 -0.9183003840 C3 -0.3694294000 2 C7_0 C -0.8349663111 0.9829586683 -0.7606799727 C3 -0.1393062000 2 N2_0 N -0.9268559538 0.3011687681 -0.9901665210 N -0.4826460000 1 N1_0 N -0.8186635742 0.8100480907 -1.0067870793 N 0.6580224000 2 C4_0 C -0.7847059964 1.0637427527 -0.9063635674 C3 -0.0094750000 2 C6_0 C -0.8044279957 1.1266014178 -0.7504723219 C3 -0.1201610000 2 H7_0 H -0.8534538847 0.9477399126 -0.7016491548 H 0.1201610000 0 O0_0 O -0.8449757438 0.6547626573 -1.0209279158 O1 -0.3770620000 2 O1_0 O -0.7952102008 0.8682327102 -1.0681444040 O1 -0.3770620000 2 C5_0 C -0.7789834424 1.1686139743 -0.8234524952 C3 -0.1201610000 2 H4_0 H -0.7656226547 1.0900699803 -0.9644906141 H 0.1201610000 0 H6_0 H -0.8003899541 1.2059108259 -0.6844125294 H 0.1201610000 0 H5_0 H -0.7549861603 1.2810718136 -0.8149280918 H 0.1201610000 0 H1_1 H -0.7484606448 1.0266323315 -0.6170012493 H 0.0677642000 0 C1_1 C -0.7252806746 1.1552051656 -0.6470423878 C4 -0.1639421000 3 C11_1 C -0.7008227561 1.1549295875 -0.5831586142 C3 0.0995224000 2 H2_1 H -0.7314717036 1.4196403484 -0.6655808096 H 0.0677642000 0 H3_1 H -0.7149318226 1.0175026684 -0.7082107327 H 0.0677642000 0 S0_1 S -0.6605476658 1.3099209310 -0.6151134945 S2 -0.0456008000 3 C10_1 C -0.7047626323 1.0298686674 -0.4982483801 C3 -0.1193350000 2 C8_1 C -0.6485229381 1.2071491669 -0.5141059215 C3 0.4517458000 2 C9_1 C -0.6752256679 1.0566943625 -0.4576301824 C3 -0.4854364000 2 H8_1 H -0.7276618885 0.9086058805 -0.4656434896 H 0.1201610000 0 N0_1 N -0.6180957119 1.2900957967 -0.4897305791 N -0.5066723000 2 C0_1 C -0.6732875834 0.9368654593 -0.3713241897 C2 0.5043514000 1 C2_1 C -0.5887376561 1.3741170845 -0.5438051293 C3 0.4659746000 2 H0_1 H -0.6168850050 1.3291212874 -0.4233456310 H 0.3325750000 0 N2_1 N -0.6724000564 0.8293071583 -0.2998883780 N -0.4826460000 1 C3_1 C -0.5618441182 1.5418936249 -0.5094862619 C3 -0.3694294000 2 C7_1 C -0.5835740613 1.2988579733 -0.6354078791 C3 -0.1393062000 2 N1_1 N -0.5638506929 1.6336762328 -0.4176069336 N 0.6580224000 2 C4_1 C -0.5321872966 1.6306787433 -0.5655997310 C3 -0.0094750000 2 C6_1 C -0.5542063611 1.3882320015 -0.6895969314 C3 -0.1201610000 2 H7_1 H -0.6024564484 1.1562904990 -0.6642882021 H 0.1201610000 0 O0_1 O -0.5881509992 1.5240160641 -0.3625241723 O1 -0.3770620000 2 O1_1 O -0.5414895416 1.8197090698 -0.3943318623 O1 -0.3770620000 2 C5_1 C -0.5282771410 1.5563139511 -0.6550631285 C3 -0.1201610000 2 H4_1 H -0.5126110635 1.7609839882 -0.5367085449 H 0.1201610000 0 H6_1 H -0.5516903088 1.3260738768 -0.7598979125 H 0.1201610000 0 H5_1 H -0.5051492082 1.6249516456 -0.6976930974 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_426 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.8052097009 _cell_length_b 7.2786894834 _cell_length_c 15.0203860658 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.2875348169 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2440266300 0.3744650177 0.6816335277 S2 -0.0456008000 3 C8_0 C 0.2335853609 0.3530086787 0.5632342484 C3 0.4517458000 2 C11_0 C 0.3867664804 0.4696013442 0.7357909188 C3 0.0995224000 2 N0_0 N 0.1405444885 0.2790300432 0.4771608929 N -0.5066723000 2 C9_0 C 0.3394840772 0.4156577703 0.5667862100 C3 -0.4854364000 2 C1_0 C 0.4484378517 0.5266248106 0.8452138977 C4 -0.1639421000 3 C10_0 C 0.4252526749 0.4823602445 0.6655254456 C3 -0.1193350000 2 C2_0 C 0.0254015977 0.2352344600 0.4520516738 C3 0.4659746000 2 H0_0 H 0.1556671745 0.2553532903 0.4163144589 H 0.3325750000 0 C0_0 C 0.3566120895 0.4083944183 0.4810910597 C2 0.5043514000 1 H1_0 H 0.5373271417 0.5815626477 0.8663231026 H 0.0677642000 0 H2_0 H 0.4585476930 0.4103176448 0.8955816978 H 0.0677642000 0 H3_0 H 0.3987587349 0.6354033459 0.8595838372 H 0.0677642000 0 H8_0 H 0.5113982050 0.5387027523 0.6812771974 H 0.1201610000 0 C3_0 C -0.0546519651 0.1618995637 0.3528186736 C3 -0.3694294000 2 C7_0 C -0.0217901744 0.2593524417 0.5188961935 C3 -0.1393062000 2 N2_0 N 0.3687142006 0.3981526292 0.4087991837 N -0.4826460000 1 N1_0 N -0.0183675805 0.1280650135 0.2779041367 N 0.6580224000 2 C4_0 C -0.1735210585 0.1162976905 0.3246220351 C3 -0.0094750000 2 C6_0 C -0.1390241641 0.2125834035 0.4898414946 C3 -0.1201610000 2 H7_0 H 0.0331050133 0.3175549974 0.5945485617 H 0.1201610000 0 O0_0 O 0.0900774568 0.1522085073 0.3009530226 O1 -0.3770620000 2 O1_0 O -0.0938212297 0.0736799092 0.1912479177 O1 -0.3770620000 2 C5_0 C -0.2157722217 0.1403356118 0.3926140414 C3 -0.1201610000 2 H4_0 H -0.2299422397 0.0595938624 0.2487015662 H 0.1201610000 0 H6_0 H -0.1707475849 0.2345657445 0.5443746094 H 0.1201610000 0 H5_0 H -0.3078720617 0.1049354447 0.3704831206 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_427 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.7931339140 _cell_length_b 3.8802285119 _cell_length_c 39.1174545390 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.7230222152 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3873528003 1.1556310193 -0.9112750757 S2 -0.0456008000 3 C8_0 C 0.2854159551 1.1847025870 -0.9014052097 C3 0.4517458000 2 C11_0 C 0.3547920524 1.3401461602 -0.9521657132 C3 0.0995224000 2 N0_0 N 0.2593219960 1.0733336121 -0.8717443776 N -0.5066723000 2 C9_0 C 0.2284086938 1.3382651795 -0.9290346006 C3 -0.4854364000 2 C1_0 C 0.4170431521 1.3991380525 -0.9759254014 C4 -0.1639421000 3 C10_0 C 0.2691568002 1.4229256140 -0.9575734603 C3 -0.1193350000 2 C2_0 C 0.3026242355 0.9123491380 -0.8424478455 C3 0.4659746000 2 H0_0 H 0.1944389044 1.1015936864 -0.8707875768 H 0.3325750000 0 C0_0 C 0.1413827943 1.4054110512 -0.9280518879 C2 0.5043514000 1 H1_0 H 0.3840600492 1.5296509585 -0.9995887828 H 0.0677642000 0 H2_0 H 0.4441845802 1.1568846141 -0.9836276772 H 0.0677642000 0 H3_0 H 0.4714891316 1.5592573529 -0.9634487072 H 0.0677642000 0 H8_0 H 0.2351289379 1.5422025172 -0.9813424699 H 0.1201610000 0 C3_0 C 0.2568131073 0.8009248194 -0.8159844768 C3 -0.3694294000 2 C7_0 C 0.3921405636 0.8460125389 -0.8364918091 C3 -0.1393062000 2 N2_0 N 0.0691470150 1.4640339924 -0.9270020477 N -0.4826460000 1 N1_0 N 0.1656450529 0.8487701560 -0.8186195306 N 0.6580224000 2 C4_0 C 0.3003855418 0.6366789881 -0.7857376195 C3 -0.0094750000 2 C6_0 C 0.4336891193 0.6841524281 -0.8064901086 C3 -0.1201610000 2 H7_0 H 0.4306117433 0.9258235826 -0.8554265280 H 0.1201610000 0 O0_0 O 0.1293678450 0.7269248265 -0.7955722820 O1 -0.3770620000 2 O1_0 O 0.1237754522 1.0148215767 -0.8441854876 O1 -0.3770620000 2 C5_0 C 0.3880454173 0.5790635033 -0.7807239883 C3 -0.1201610000 2 H4_0 H 0.2626622769 0.5556790211 -0.7665778898 H 0.1201610000 0 H6_0 H 0.5027203131 0.6373589563 -0.8034002664 H 0.1201610000 0 H5_0 H 0.4200806890 0.4495246393 -0.7571826254 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_428 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.3481634221 _cell_length_b 3.8695015671 _cell_length_c 30.0570325430 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6023873694 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8518819483 0.0593446217 0.4129713239 S2 -0.0456008000 3 C8_0 C -0.8330371144 -0.0865825168 0.4656584794 C3 0.4517458000 2 C11_0 C -0.9345265725 -0.0479244981 0.4187983774 C3 0.0995224000 2 N0_0 N -0.7732108800 -0.0842097705 0.4863928667 N -0.5066723000 2 C9_0 C -0.8895679319 -0.2186003076 0.4866333842 C3 -0.4854364000 2 C1_0 C -0.9826976774 0.0233316990 0.3828844790 C4 -0.1639421000 3 C10_0 C -0.9465472025 -0.1931149398 0.4595221740 C3 -0.1193350000 2 C2_0 C -0.7121977744 0.0261707589 0.4734015231 C3 0.4659746000 2 H0_0 H -0.7721198111 -0.1850527261 0.5184297387 H 0.3325750000 0 C0_0 C -0.8882627120 -0.3686401518 0.5292492546 C2 0.5043514000 1 H1_0 H -0.9659996668 -0.0818738741 0.3508237252 H 0.0677642000 0 H2_0 H -0.9901635266 0.3023197207 0.3786651165 H 0.0677642000 0 H3_0 H -1.0301085932 -0.0933606523 0.3919107382 H 0.0677642000 0 H8_0 H -0.9950642942 -0.2803465856 0.4698011088 H 0.1201610000 0 C3_0 C -0.6574382646 -0.0166927559 0.5028020289 C3 -0.3694294000 2 C7_0 C -0.6990265349 0.1816459959 0.4316793283 C3 -0.1393062000 2 N2_0 N -0.8864486358 -0.5002435272 0.5643270898 N -0.4826460000 1 N1_0 N -0.6627786456 -0.1908690249 0.5447836515 N 0.6580224000 2 C4_0 C -0.5946158883 0.1023188640 0.4905404801 C3 -0.0094750000 2 C6_0 C -0.6366162619 0.2938939545 0.4201250716 C3 -0.1201610000 2 H7_0 H -0.7383986452 0.2155710343 0.4077675070 H 0.1201610000 0 O0_0 O -0.6119472662 -0.2493668708 0.5666014368 O1 -0.3770620000 2 O1_0 O -0.7186723918 -0.2885000917 0.5587863262 O1 -0.3770620000 2 C5_0 C -0.5839141782 0.2581759844 0.4498338554 C3 -0.1201610000 2 H4_0 H -0.5551985906 0.0677209443 0.5143549327 H 0.1201610000 0 H6_0 H -0.6291176286 0.4134708314 0.3876070541 H 0.1201610000 0 H5_0 H -0.5350653177 0.3513011986 0.4409705862 H 0.1201610000 0 O0_1 O -0.8931107922 0.4679559713 0.3204772160 O1 -0.3770620000 2 N1_1 N -0.8419258945 0.4167410591 0.2982838827 N 0.6580224000 2 O1_1 O -0.7863160690 0.5128352992 0.3123853803 O1 -0.3770620000 2 C3_1 C -0.8466197476 0.2501393198 0.2558269404 C3 -0.3694294000 2 C2_1 C -0.7913273189 0.2111346264 0.2263252947 C3 0.4659746000 2 C4_1 C -0.9093846337 0.1361618550 0.2432416823 C3 -0.0094750000 2 N0_1 N -0.7305870927 0.3228447533 0.2391978290 N -0.5066723000 2 C7_1 C -0.8037130389 0.0588920628 0.1844415667 C3 -0.1393062000 2 C5_1 C -0.9194219338 -0.0126641061 0.2021543066 C3 -0.1201610000 2 H4_1 H -0.9493963030 0.1700408189 0.2669653734 H 0.1201610000 0 C8_1 C -0.6710331616 0.3327504517 0.2176194831 C3 0.4517458000 2 H0_1 H -0.7318994582 0.4204401208 0.2713971735 H 0.3325750000 0 C6_1 C -0.8660025039 -0.0493803147 0.1726495965 C3 -0.1201610000 2 H7_1 H -0.7639975856 0.0257008630 0.1604126897 H 0.1201610000 0 H5_1 H -0.9683414034 -0.0969580070 0.1925725667 H 0.1201610000 0 S0_1 S -0.6527163935 0.1904618961 0.1645256123 S2 -0.0456008000 3 C9_1 C -0.6146178678 0.4694555620 0.2377420906 C3 -0.4854364000 2 H6_1 H -0.8731506006 -0.1583305720 0.1396240318 H 0.1201610000 0 C11_1 C -0.5703512582 0.3040732073 0.1689984955 C3 0.0995224000 2 C0_1 C -0.6169505920 0.6137997576 0.2807382998 C2 0.5043514000 1 C10_1 C -0.5579379741 0.4501951438 0.2095632720 C3 -0.1193350000 2 C1_1 C -0.5238483451 0.2319563082 0.1316639263 C4 -0.1639421000 3 N2_1 N -0.6216999924 0.7355367198 0.3163256793 N -0.4826460000 1 H8_1 H -0.5096606855 0.5438175897 0.2191492465 H 0.1201610000 0 H1_1 H -0.5415448342 0.3413462841 0.1002409003 H 0.0677642000 0 H2_1 H -0.4754237246 0.3398268543 0.1393693804 H 0.0677642000 0 H3_1 H -0.5180267059 -0.0476701044 0.1267254982 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_429 _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 21.1660429895 _cell_length_b 3.9290859667 _cell_length_c 28.4541571733 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.3595818106 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3627860026 0.3237939603 0.8869644643 S2 -0.0456008000 3 C8_0 C -0.3535318409 0.4945424934 0.8313667921 C3 0.4517458000 2 C11_0 C -0.4404915379 0.2041275041 0.8776849724 C3 0.0995224000 2 N0_0 N -0.3003575251 0.6496036415 0.8127569761 N -0.5066723000 2 C9_0 C -0.4092333616 0.4543549302 0.8062797265 C3 -0.4854364000 2 C1_0 C -0.4786721210 0.0420821716 0.9165143604 C4 -0.1639421000 3 C10_0 C -0.4581657443 0.2884813394 0.8332530725 C3 -0.1193350000 2 C2_0 C -0.2435799695 0.7296202971 0.8319071733 C3 0.4659746000 2 H0_0 H -0.3029173733 0.7405836147 0.7786412093 H 0.3325750000 0 C0_0 C -0.4153609552 0.5837531957 0.7604089786 C2 0.5043514000 1 H1_0 H -0.4540306500 -0.1753809435 0.9318006953 H 0.0677642000 0 H2_0 H -0.5238416581 -0.0453518313 0.9029696681 H 0.0677642000 0 H3_0 H -0.4888847582 0.2224573749 0.9453957093 H 0.0677642000 0 H8_0 H -0.5046287872 0.2346576556 0.8195935395 H 0.1201610000 0 C3_0 C -0.1968738649 0.9153898880 0.8047137171 C3 -0.3694294000 2 C7_0 C -0.2272376512 0.6383106410 0.8780801365 C3 -0.1393062000 2 N2_0 N -0.4189646598 0.6998289297 0.7226455129 N -0.4826460000 1 N1_0 N -0.2084389577 1.0457159021 0.7588704624 N 0.6580224000 2 C4_0 C -0.1375138101 0.9892296778 0.8231803700 C3 -0.0094750000 2 C6_0 C -0.1687912111 0.7174197121 0.8956146941 C3 -0.1201610000 2 H7_0 H -0.2604449668 0.4995251658 0.9007239636 H 0.1201610000 0 O0_0 O -0.2599416797 0.9748804986 0.7393372080 O1 -0.3770620000 2 O1_0 O -0.1680150467 1.2322368726 0.7388786248 O1 -0.3770620000 2 C5_0 C -0.1230557255 0.8917365590 0.8681359193 C3 -0.1201610000 2 H4_0 H -0.1044635870 1.1316798992 0.8008232449 H 0.1201610000 0 H6_0 H -0.1579665773 0.6399702191 0.9312296903 H 0.1201610000 0 H5_0 H -0.0776547575 0.9546715153 0.8828967644 H 0.1201610000 0 O1_1 O -0.3505397411 -0.1043718352 0.9789241504 O1 -0.3770620000 2 N1_1 N -0.3019978728 -0.0627794911 1.0020770431 N 0.6580224000 2 O0_1 O -0.2530094953 0.0784600226 0.9841412909 O1 -0.3770620000 2 C3_1 C -0.3020415435 -0.1713451366 1.0501405355 C3 -0.3694294000 2 C2_1 C -0.2506510119 -0.1032943887 1.0805254435 C3 0.4659746000 2 C4_1 C -0.3569458401 -0.3378933425 1.0672244280 C3 -0.0094750000 2 N0_1 N -0.1965001034 0.0506279659 1.0633977341 N -0.5066723000 2 C7_1 C -0.2590851262 -0.2024114925 1.1279667307 C3 -0.1393062000 2 C5_1 C -0.3631680040 -0.4329075309 1.1138046294 C3 -0.1201610000 2 H4_1 H -0.3939508786 -0.3859797852 1.0423343657 H 0.1201610000 0 C8_1 C -0.1439144985 0.1641534580 1.0858472078 C3 0.4517458000 2 H0_1 H -0.1983181517 0.0936154064 1.0275595948 H 0.3325750000 0 C6_1 C -0.3137315196 -0.3615271205 1.1441543347 C3 -0.1201610000 2 H7_1 H -0.2221475860 -0.1581203661 1.1529599462 H 0.1201610000 0 H5_1 H -0.4054011169 -0.5616400641 1.1273994508 H 0.1201610000 0 S0_1 S -0.1370002927 0.2236194530 1.1455352896 S2 -0.0456008000 3 C9_1 C -0.0884117759 0.2712776912 1.0620160823 C3 -0.4854364000 2 H6_1 H -0.3180739537 -0.4332357288 1.1810355591 H 0.1201610000 0 C11_1 C -0.0611735826 0.3883581766 1.1392235265 C3 0.0995224000 2 C0_1 C -0.0806678489 0.2492825846 1.0127598290 C2 0.5043514000 1 C10_1 C -0.0419653526 0.3995041164 1.0929071178 C3 -0.1193350000 2 C1_1 C -0.0264398289 0.4932639422 1.1817972222 C4 -0.1639421000 3 N2_1 N -0.0756197143 0.2273950739 0.9717670508 N -0.4826460000 1 H8_1 H 0.0035474701 0.4976699586 1.0802518518 H 0.1201610000 0 H1_1 H 0.0181147538 0.6155974349 1.1707972620 H 0.0677642000 0 H2_1 H -0.0543166965 0.6717318756 1.2037547014 H 0.0677642000 0 H3_1 H -0.0148566921 0.2740176677 1.2040580401 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_430 _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 15.1952752818 _cell_length_b 22.3459363849 _cell_length_c 7.1189237367 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2050004617 0.3793579163 0.8669402083 S2 -0.0456008000 3 C8_0 C -0.3164177313 0.3655093265 0.8783314461 C3 0.4517458000 2 C11_0 C -0.2199029147 0.4558894048 0.8368453665 C3 0.0995224000 2 N0_0 N -0.3561757532 0.3112405186 0.9045778960 N -0.5066723000 2 C9_0 C -0.3636625178 0.4192697640 0.8586216946 C3 -0.4854364000 2 C1_0 C -0.1412515625 0.4956632505 0.8235380743 C4 -0.1639421000 3 C10_0 C -0.3075246662 0.4701136891 0.8350817374 C3 -0.1193350000 2 C2_0 C -0.3236503963 0.2557600931 0.9481733310 C3 0.4659746000 2 H0_0 H -0.4243834503 0.3105186850 0.8964897498 H 0.3325750000 0 C0_0 C -0.4561518730 0.4215087335 0.8721093109 C2 0.5043514000 1 H1_0 H -0.0970493838 0.4826756476 0.7083536163 H 0.0677642000 0 H2_0 H -0.1025551638 0.4948958571 0.9543155880 H 0.0677642000 0 H3_0 H -0.1620965861 0.5419293762 0.7982442633 H 0.0677642000 0 H8_0 H -0.3331947973 0.5154513378 0.8228096645 H 0.1201610000 0 C3_0 C -0.3832649249 0.2071271907 0.9833943065 C3 -0.3694294000 2 C7_0 C -0.2328316621 0.2426424014 0.9613981090 C3 -0.1393062000 2 N2_0 N -0.5329657402 0.4221944758 0.8874921691 N -0.4826460000 1 N1_0 N -0.4768017122 0.2138405052 0.9760326636 N 0.6580224000 2 C4_0 C -0.3518415795 0.1497709217 1.0289367925 C3 -0.0094750000 2 C6_0 C -0.2033570287 0.1855037924 1.0025012588 C3 -0.1201610000 2 H7_0 H -0.1836798608 0.2772264905 0.9379176869 H 0.1201610000 0 O0_0 O -0.5094443592 0.2637893176 0.9260887270 O1 -0.3770620000 2 O1_0 O -0.5251687512 0.1708567381 1.0178128828 O1 -0.3770620000 2 C5_0 C -0.2626604282 0.1386010901 1.0366788084 C3 -0.1201610000 2 H4_0 H -0.4002258643 0.1152609621 1.0591707943 H 0.1201610000 0 H6_0 H -0.1327588437 0.1773912772 1.0067548280 H 0.1201610000 0 H5_0 H -0.2383800992 0.0939412018 1.0689652987 H 0.1201610000 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 3.9662351434 _cell_length_b 7.2204240203 _cell_length_c 82.4917916780 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5441906568 1.1372242806 0.7044445061 S2 -0.0456008000 3 C8_0 C 0.7011319843 1.3530946148 0.6994742943 C3 0.4517458000 2 C11_0 C 0.6651884541 1.1585954877 0.7246187174 C3 0.0995224000 2 N0_0 N 0.6836537078 1.4407582440 0.6847655729 N -0.5066723000 2 C9_0 C 0.8515579121 1.4359989852 0.7130708329 C3 -0.4854364000 2 C1_0 C 0.5866469714 1.0115851344 0.7367244152 C4 -0.1639421000 3 C10_0 C 0.8265566904 1.3233155493 0.7272162301 C3 -0.1193350000 2 C2_0 C 0.5461913435 1.3898427689 0.6702004034 C3 0.4659746000 2 H0_0 H 0.7835085726 1.5735792339 0.6841792184 H 0.3325750000 0 C0_0 C 1.0113145630 1.6098323162 0.7124916601 C2 0.5043514000 1 H1_0 H 0.7237757773 0.8825247506 0.7341676054 H 0.0677642000 0 H2_0 H 0.3173983255 0.9768998867 0.7366219922 H 0.0677642000 0 H3_0 H 0.6539988791 1.0608795533 0.7488952006 H 0.0677642000 0 H8_0 H 0.9268414129 1.3643299618 0.7389401120 H 0.1201610000 0 C3_0 C 0.5545741122 1.5161519159 0.6567705604 C3 -0.3694294000 2 C7_0 C 0.3923903447 1.2160452096 0.6674418697 C3 -0.1393062000 2 N2_0 N 1.1480415000 1.7535249681 0.7118269249 N -0.4826460000 1 N1_0 N 0.7137918073 1.6942074622 0.6576211103 N 0.6580224000 2 C4_0 C 0.4117114414 1.4674202364 0.6417660433 C3 -0.0094750000 2 C6_0 C 0.2536333216 1.1707357040 0.6525622949 C3 -0.1201610000 2 H7_0 H 0.3821244066 1.1134776468 0.6770781010 H 0.1201610000 0 O0_0 O 0.8482864130 1.7468889779 0.6708026268 O1 -0.3770620000 2 O1_0 O 0.7212956678 1.7938841486 0.6452748984 O1 -0.3770620000 2 C5_0 C 0.2621076650 1.2966823724 0.6395796694 C3 -0.1201610000 2 H4_0 H 0.4220252706 1.5688649645 0.6320358478 H 0.1201610000 0 H6_0 H 0.1337715716 1.0359937865 0.6510843708 H 0.1201610000 0 H5_0 H 0.1522700036 1.2604246824 0.6279131765 H 0.1201610000 0 H3_1 H 1.0972822526 0.8666693412 0.6231857091 H 0.0677642000 0 C1_1 C 1.2077216435 0.9035278852 0.6114270841 C4 -0.1639421000 3 C11_1 C 1.1413015954 0.7517798213 0.5996128907 C3 0.0995224000 2 H1_1 H 1.0962119635 1.0342298416 0.6072464320 H 0.0677642000 0 H2_1 H 1.4787420250 0.9278242058 0.6130825165 H 0.0677642000 0 S0_1 S 1.2713454379 0.7694117727 0.5795389030 S2 -0.0456008000 3 C10_1 C 0.9795457656 0.5871149233 0.6022786655 C3 -0.1193350000 2 C8_1 C 1.1166249021 0.5527387398 0.5746975911 C3 0.4517458000 2 C9_1 C 0.9606540714 0.4719817711 0.5882509509 C3 -0.4854364000 2 H8_1 H 0.8708846657 0.5490602857 0.6139178312 H 0.1201610000 0 N0_1 N 1.1392235797 0.4626991262 0.5601214740 N -0.5066723000 2 C0_1 C 0.7971032894 0.2992991801 0.5875387825 C2 0.5043514000 1 C2_1 C 1.2778214378 0.5120131106 0.5455410251 C3 0.4659746000 2 H0_1 H 1.0399784076 0.3296861937 0.5596432107 H 0.3325750000 0 N2_1 N 0.6571988147 0.1567311520 0.5865898231 N -0.4826460000 1 C3_1 C 1.2681781348 0.3845924550 0.5321815038 C3 -0.3694294000 2 C7_1 C 1.4334629425 0.6850971616 0.5426902962 C3 -0.1393062000 2 N1_1 N 1.1073450333 0.2070306062 0.5331606442 N 0.6580224000 2 C4_1 C 1.4109173978 0.4318320562 0.5171479010 C3 -0.0094750000 2 C6_1 C 1.5740183562 0.7285403110 0.5277984170 C3 -0.1201610000 2 H7_1 H 1.4446948431 0.7883404537 0.5522695648 H 0.1201610000 0 O0_1 O 0.9751320290 0.1551134241 0.5464093048 O1 -0.3770620000 2 O1_1 O 1.0961764573 0.1066827860 0.5208550468 O1 -0.3770620000 2 C5_1 C 1.5642211755 0.6015439827 0.5148965698 C3 -0.1201610000 2 H4_1 H 1.3978848704 0.3314614900 0.5073536391 H 0.1201610000 0 H6_1 H 1.6956952206 0.8627945226 0.5262527587 H 0.1201610000 0 H5_1 H 1.6763114564 0.6349952786 0.5032145738 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_432 _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 20.6028720170 _cell_length_b 3.8645329005 _cell_length_c 15.0904117658 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.8179877127 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8231261784 0.0582877422 -0.3634170552 S2 -0.0456008000 3 C8_0 C -0.8032616884 -0.0594020982 -0.4654855962 C3 0.4517458000 2 C11_0 C -0.9045544457 -0.0783153439 -0.3954635842 C3 0.0995224000 2 N0_0 N -0.7437666300 -0.0190455304 -0.4923658227 N -0.5066723000 2 C9_0 C -0.8583719825 -0.2063219763 -0.5218863104 C3 -0.4854364000 2 C1_0 C -0.9519721007 -0.0462768508 -0.3325390749 C4 -0.1639421000 3 C10_0 C -0.9153693884 -0.2124095860 -0.4808513504 C3 -0.1193350000 2 C2_0 C -0.6848253876 0.1195145167 -0.4501081091 C3 0.4659746000 2 H0_0 H -0.7412377757 -0.1013220663 -0.5571104522 H 0.3325750000 0 C0_0 C -0.8559537455 -0.3381784736 -0.6081033723 C2 0.5043514000 1 H1_0 H -0.9600940164 0.2248276461 -0.3156539443 H 0.0677642000 0 H2_0 H -0.9333091361 -0.1813694297 -0.2688156202 H 0.0677642000 0 H3_0 H -0.9997203568 -0.1588650212 -0.3637594575 H 0.0677642000 0 H8_0 H -0.9628074375 -0.3142637356 -0.5144492731 H 0.1201610000 0 C3_0 C -0.6305150688 0.1410983590 -0.4970957076 C3 -0.3694294000 2 C7_0 C -0.6736633638 0.2466565811 -0.3607408364 C3 -0.1393062000 2 N2_0 N -0.8528610799 -0.4522070932 -0.6791630880 N -0.4826460000 1 N1_0 N -0.6342400010 0.0194198492 -0.5877997081 N 0.6580224000 2 C4_0 C -0.5696306209 0.2806062983 -0.4546643441 C3 -0.0094750000 2 C6_0 C -0.6134799582 0.3879414833 -0.3208330563 C3 -0.1201610000 2 H7_0 H -0.7122617803 0.2314848578 -0.3206808123 H 0.1201610000 0 O0_0 O -0.6863576279 -0.1306206046 -0.6277447142 O1 -0.3770620000 2 O1_0 O -0.5858577020 0.0607859187 -0.6255422695 O1 -0.3770620000 2 C5_0 C -0.5606894957 0.4054827555 -0.3675422398 C3 -0.1201610000 2 H4_0 H -0.5298481603 0.2825403033 -0.4927593041 H 0.1201610000 0 H6_0 H -0.6076425732 0.4827224303 -0.2518107723 H 0.1201610000 0 H5_0 H -0.5132071873 0.5146352427 -0.3363338260 H 0.1201610000 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 11.9615674412 _cell_length_b 7.3327682802 _cell_length_c 27.3678452131 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.6121081466 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3342029310 0.7828693498 0.5383619808 S2 -0.0456008000 3 C8_0 C -0.3702948823 0.6246131673 0.5810267180 C3 0.4517458000 2 C11_0 C -0.1913440925 0.7523748703 0.5530059769 C3 0.0995224000 2 N0_0 N -0.4765053110 0.5751049273 0.5911083896 N -0.5066723000 2 C9_0 C -0.2731418880 0.5514451822 0.6059196137 C3 -0.4854364000 2 C1_0 C -0.1074244365 0.8500358451 0.5251943360 C4 -0.1639421000 3 C10_0 C -0.1724774225 0.6268237779 0.5896607255 C3 -0.1193350000 2 C2_0 C -0.5792175033 0.6054487676 0.5665258740 C3 0.4659746000 2 H0_0 H -0.4842533804 0.4993042574 0.6226306026 H 0.3325750000 0 C0_0 C -0.2761743859 0.4099802614 0.6405147975 C2 0.5043514000 1 H1_0 H -0.0231407835 0.8247098357 0.5427363715 H 0.0677642000 0 H2_0 H -0.1209702215 0.9980943260 0.5242849619 H 0.0677642000 0 H3_0 H -0.1094267615 0.8023000870 0.4870480784 H 0.0677642000 0 H8_0 H -0.0893565172 0.5823250201 0.6037136613 H 0.1201610000 0 C3_0 C -0.6797027467 0.5473247275 0.5873508319 C3 -0.3694294000 2 C7_0 C -0.5928357957 0.6932247904 0.5204661785 C3 -0.1393062000 2 N2_0 N -0.2792513054 0.2899270350 0.6686731363 N -0.4826460000 1 N1_0 N -0.6783635124 0.4633943347 0.6347706991 N 0.6580224000 2 C4_0 C -0.7854886363 0.5702422972 0.5617814376 C3 -0.0094750000 2 C6_0 C -0.6979219242 0.7158501953 0.4961688495 C3 -0.1201610000 2 H7_0 H -0.5202788358 0.7413121024 0.5026723612 H 0.1201610000 0 O0_0 O -0.5849888475 0.4195105723 0.6570547802 O1 -0.3770620000 2 O1_0 O -0.7684548576 0.4353164103 0.6533781616 O1 -0.3770620000 2 C5_0 C -0.7952208548 0.6524331420 0.5162169600 C3 -0.1201610000 2 H4_0 H -0.8583416643 0.5173178804 0.5785583468 H 0.1201610000 0 H6_0 H -0.7036888757 0.7822106766 0.4604045204 H 0.1201610000 0 H5_0 H -0.8767057903 0.6651534493 0.4956808897 H 0.1201610000 0 O0_1 O -0.2969739187 0.9075608397 0.4255751482 O1 -0.3770620000 2 N1_1 N -0.3945974798 0.9359213776 0.4052370261 N 0.6580224000 2 O1_1 O -0.4799754349 0.8916310651 0.4256706806 O1 -0.3770620000 2 C3_1 C -0.4065550146 1.0197430372 0.3578048996 C3 -0.3694294000 2 C2_1 C -0.3121837293 1.0773841263 0.3324931100 C3 0.4659746000 2 C4_1 C -0.5166090808 1.0367318545 0.3359692728 C3 -0.0094750000 2 N0_1 N -0.2049270182 1.0557868165 0.3536492811 N -0.5066723000 2 C7_1 C -0.3358143636 1.1519890680 0.2852648414 C3 -0.1393062000 2 C5_1 C -0.5360287111 1.1082801258 0.2894371089 C3 -0.1201610000 2 H4_1 H -0.5847074164 0.9864151603 0.3562801261 H 0.1201610000 0 C8_1 C -0.1030885452 1.0886864352 0.3353912631 C3 0.4517458000 2 H0_1 H -0.2046957511 0.9849807200 0.3864000509 H 0.3325750000 0 C6_1 C -0.4445471021 1.1654351404 0.2642064838 C3 -0.1201610000 2 H7_1 H -0.2679149533 1.1951380496 0.2637741393 H 0.1201610000 0 H5_1 H -0.6206868569 1.1150728342 0.2717220339 H 0.1201610000 0 S0_1 S -0.0728982843 1.2597550487 0.2949031893 S2 -0.0456008000 3 C9_1 C -0.0055041950 0.9892640270 0.3492972920 C3 -0.4854364000 2 H6_1 H -0.4583090479 1.2186472657 0.2271109295 H 0.1201610000 0 C11_1 C 0.0668344232 1.1950163828 0.2949119261 C3 0.0995224000 2 C0_1 C -0.0035439840 0.8431440585 0.3828179361 C2 0.5043514000 1 C10_1 C 0.0900726556 1.0511913153 0.3259037609 C3 -0.1193350000 2 C1_1 C 0.1437133928 1.2933264585 0.2635806398 C4 -0.1639421000 3 N2_1 N -0.0021166102 0.7240402192 0.4113898133 N -0.4826460000 1 H8_1 H 0.1719984725 0.9865654418 0.3315522402 H 0.1201610000 0 H1_1 H 0.1259474555 1.4401184218 0.2620408164 H 0.0677642000 0 H2_1 H 0.2306358988 1.2769296792 0.2789208748 H 0.0677642000 0 H3_1 H 0.1381484860 1.2406096412 0.2258372639 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 17.2665616289 _cell_length_b 7.2970808379 _cell_length_c 19.3936130469 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.4700063462 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3094625987 0.9871974296 0.9752677369 S2 -0.0456008000 3 C8_0 C -0.3922699059 0.8906706295 1.0330163672 C3 0.4517458000 2 C11_0 C -0.3408846332 0.9239525538 0.9002176525 C3 0.0995224000 2 N0_0 N -0.4129323022 0.9006825052 1.1059896165 N -0.5066723000 2 C9_0 C -0.4419489632 0.8110725321 0.9942550439 C3 -0.4854364000 2 C1_0 C -0.2916838611 0.9722542089 0.8277215976 C4 -0.1639421000 3 C10_0 C -0.4121551981 0.8323009895 0.9190598452 C3 -0.1193350000 2 C2_0 C -0.3683131255 0.9380698430 1.1534898611 C3 0.4659746000 2 H0_0 H -0.4723298604 0.8765054479 1.1314665563 H 0.3325750000 0 C0_0 C -0.5138703591 0.7217390351 1.0278362469 C2 0.5043514000 1 H1_0 H -0.2862459242 1.1216678306 0.8204208389 H 0.0677642000 0 H2_0 H -0.3208812641 0.9186828910 0.7878036307 H 0.0677642000 0 H3_0 H -0.2314173286 0.9121688751 0.8175145839 H 0.0677642000 0 H8_0 H -0.4433307557 0.7789386853 0.8810689983 H 0.1201610000 0 C3_0 C -0.4055645305 0.9500233011 1.2283693991 C3 -0.3694294000 2 C7_0 C -0.2847208037 0.9641796133 1.1326294665 C3 -0.1393062000 2 N2_0 N -0.5736940989 0.6493896892 1.0568614131 N -0.4826460000 1 N1_0 N -0.4895123882 0.9210581522 1.2571549368 N 0.6580224000 2 C4_0 C -0.3602840003 0.9901782135 1.2774888426 C3 -0.0094750000 2 C6_0 C -0.2409329396 0.9989799172 1.1819226341 C3 -0.1201610000 2 H7_0 H -0.2528603062 0.9537518550 1.0768014898 H 0.1201610000 0 O0_0 O -0.5341802460 0.8907915609 1.2153489208 O1 -0.3770620000 2 O1_0 O -0.5176512281 0.9251550824 1.3230510868 O1 -0.3770620000 2 C5_0 C -0.2784405943 1.0132270616 1.2548755751 C3 -0.1201610000 2 H4_0 H -0.3912025277 1.0044467120 1.3334598568 H 0.1201610000 0 H6_0 H -0.1765804063 1.0166981112 1.1619519087 H 0.1201610000 0 H5_0 H -0.2437695449 1.0389904941 1.2936880948 H 0.1201610000 0 H5_1 H -0.3710781687 1.3943810781 1.0652561939 H 0.1201610000 0 C5_1 C -0.3113077228 1.4464492324 1.0620629481 C3 -0.1201610000 2 C4_1 C -0.2650235454 1.5123600574 0.9982601878 C3 -0.0094750000 2 C6_1 C -0.2810189779 1.4509063948 1.1227853393 C3 -0.1201610000 2 C3_1 C -0.1883560043 1.5843448441 0.9937566853 C3 -0.3694294000 2 H4_1 H -0.2876624378 1.5120394737 0.9507427539 H 0.1201610000 0 C7_1 C -0.2052318636 1.5184610231 1.1192875913 C3 -0.1393062000 2 H6_1 H -0.3180898044 1.4018979734 1.1734877249 H 0.1201610000 0 N1_1 N -0.1461602342 1.6564929759 0.9259415143 N 0.6580224000 2 C2_1 C -0.1559845592 1.5877776400 1.0551552609 C3 0.4659746000 2 H7_1 H -0.1841350388 1.5214047456 1.1675638651 H 0.1201610000 0 O0_1 O -0.0780736537 1.7301267946 0.9195373845 O1 -0.3770620000 2 O1_1 O -0.1770078722 1.6476215194 0.8744226592 O1 -0.3770620000 2 N0_1 N -0.0810574059 1.6575718041 1.0497816334 N -0.5066723000 2 C8_1 C -0.0352735900 1.6740421492 1.0976549305 C3 0.4517458000 2 H0_1 H -0.0573145034 1.7120114961 0.9994254264 H 0.3325750000 0 S0_1 S -0.0561437649 1.5917456013 1.1839177749 S2 -0.0456008000 3 C9_1 C 0.0401019167 1.7593329732 1.0806872536 C3 -0.4854364000 2 C11_1 C 0.0350573772 1.6647338741 1.1970379981 C3 0.0995224000 2 C0_1 C 0.0730208203 1.8378595434 1.0134347803 C2 0.5043514000 1 C10_1 C 0.0787639293 1.7526284440 1.1376838052 C3 -0.1193350000 2 C1_1 C 0.0570888368 1.6211532993 1.2647260086 C4 -0.1639421000 3 N2_1 N 0.0989735707 1.9003792826 0.9567165598 N -0.4826460000 1 H8_1 H 0.1379492266 1.8096954939 1.1336713677 H 0.1201610000 0 H1_1 H 0.1097790319 1.7017033892 1.2676877183 H 0.0677642000 0 H2_1 H 0.0089695102 1.6527642054 1.3121501013 H 0.0677642000 0 H3_1 H 0.0723215149 1.4751798226 1.2667215633 H 0.0677642000 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 7.5268264501 _cell_length_b 19.0199907749 _cell_length_c 10.9592668371 _cell_angle_alpha 90.0000000000 _cell_angle_beta 131.7339512323 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4683335968 0.8420642318 0.4522512056 S2 -0.0456008000 3 C8_0 C -0.2779275427 0.8668343344 0.6554514924 C3 0.4517458000 2 C11_0 C -0.5440893322 0.7634524679 0.4896172506 C3 0.0995224000 2 N0_0 N -0.1400417691 0.9260319503 0.7250102160 N -0.5066723000 2 C9_0 C -0.2755543168 0.8153177678 0.7483738946 C3 -0.4854364000 2 C1_0 C -0.7114921313 0.7126747815 0.3553900253 C4 -0.1639421000 3 C10_0 C -0.4291047056 0.7574654147 0.6516451783 C3 -0.1193350000 2 C2_0 C -0.1207107114 0.9840486142 0.6603275136 C3 0.4659746000 2 H0_0 H -0.0235074249 0.9293951972 0.8516808573 H 0.3325750000 0 C0_0 C -0.1222671041 0.8203940924 0.9196162054 C2 0.5043514000 1 H1_0 H -0.6493721916 0.6965450537 0.2929222362 H 0.0677642000 0 H2_0 H -0.8897890097 0.7353705883 0.2626742421 H 0.0677642000 0 H3_0 H -0.7215715264 0.6653706276 0.4076489175 H 0.0677642000 0 H8_0 H -0.4535579081 0.7129396797 0.7015297726 H 0.1201610000 0 C3_0 C 0.0609427474 1.0351369991 0.7673652872 C3 -0.3694294000 2 C7_0 C -0.2716503784 0.9971301366 0.4907425505 C3 -0.1393062000 2 N2_0 N 0.0140606647 0.8263732117 1.0622355916 N -0.4826460000 1 N1_0 N 0.2329995859 1.0270407568 0.9417814836 N 0.6580224000 2 C4_0 C 0.0800924231 1.0961022416 0.7046646421 C3 -0.0094750000 2 C6_0 C -0.2478847815 1.0571992166 0.4312154242 C3 -0.1201610000 2 H7_0 H -0.4124380930 0.9601445657 0.4034831720 H 0.1201610000 0 O0_0 O 0.4040111479 1.0686839685 1.0252215783 O1 -0.3770620000 2 O1_0 O 0.2090280900 0.9779620466 1.0080844040 O1 -0.3770620000 2 C5_0 C -0.0725967510 1.1075794400 0.5382032974 C3 -0.1201610000 2 H4_0 H 0.2169744841 1.1338090327 0.7920332364 H 0.1201610000 0 H6_0 H -0.3689806497 1.0646161687 0.2991341132 H 0.1201610000 0 H5_0 H -0.0574160710 1.1553971328 0.4910016973 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_436 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.9150798073 _cell_length_b 3.9511766269 _cell_length_c 39.1191103993 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7974996753 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3358927947 1.1108733806 -0.5716764329 S2 -0.0456008000 3 C8_0 C 0.2845157710 1.2327481167 -0.5836391434 C3 0.4517458000 2 C11_0 C 0.3295651733 1.2691220055 -0.5305196703 C3 0.0995224000 2 N0_0 N 0.2646130123 1.1707718465 -0.6142832708 N -0.5066723000 2 C9_0 C 0.2636123727 1.3997290274 -0.5565065889 C3 -0.4854364000 2 C1_0 C 0.3646082287 1.2322244198 -0.5047561348 C4 -0.1639421000 3 C10_0 C 0.2897971081 1.4159837301 -0.5265352434 C3 -0.1193350000 2 C2_0 C 0.2783416220 1.0100053756 -0.6433510328 C3 0.4659746000 2 H0_0 H 0.2323109020 1.2404269111 -0.6161736817 H 0.3325750000 0 C0_0 C 0.2218475326 1.5393409881 -0.5593914105 C2 0.5043514000 1 H1_0 H 0.3551563516 1.3637097313 -0.4812027182 H 0.0677642000 0 H2_0 H 0.3953330717 1.3364236190 -0.5141719948 H 0.0677642000 0 H3_0 H 0.3700103732 0.9650461164 -0.4983295466 H 0.0677642000 0 H8_0 H 0.2794229879 1.5340583242 -0.5027862000 H 0.1201610000 0 C3_0 C 0.2486617915 0.9552318813 -0.6709588487 C3 -0.3694294000 2 C7_0 C 0.3211674524 0.8922502980 -0.6482173706 C3 -0.1393062000 2 N2_0 N 0.1874676556 1.6607792605 -0.5622936756 N -0.4826460000 1 N1_0 N 0.2049527317 1.0756722376 -0.6702299338 N 0.6580224000 2 C4_0 C 0.2618849851 0.7842537004 -0.7007573674 C3 -0.0094750000 2 C6_0 C 0.3335481916 0.7251069392 -0.6777721313 C3 -0.1201610000 2 H7_0 H 0.3455310904 0.9359378651 -0.6287157847 H 0.1201610000 0 O0_0 O 0.1813025707 1.0281296424 -0.6956040726 O1 -0.3770620000 2 O1_0 O 0.1911242341 1.2325317924 -0.6441369958 O1 -0.3770620000 2 C5_0 C 0.3037286258 0.6676514418 -0.7042423542 C3 -0.1201610000 2 H4_0 H 0.2379556722 0.7468097587 -0.7207272187 H 0.1201610000 0 H6_0 H 0.3669002767 0.6376842502 -0.6802379123 H 0.1201610000 0 H5_0 H 0.3133830243 0.5330781501 -0.7273230214 H 0.1201610000 0 O0_1 O 0.4375576177 0.9136545163 -0.6043363916 O1 -0.3770620000 2 N1_1 N 0.4511085201 0.7677328227 -0.5775868590 N 0.6580224000 2 O1_1 O 0.4278189270 0.7423246495 -0.5515626826 O1 -0.3770620000 2 C3_1 C 0.4942600681 0.6351660731 -0.5768654534 C3 -0.3694294000 2 C2_1 C 0.5247023374 0.6883903077 -0.6041308176 C3 0.4659746000 2 C4_1 C 0.5063536278 0.4589946381 -0.5471696245 C3 -0.0094750000 2 N0_1 N 0.5121235935 0.8556620122 -0.6330422312 N -0.5066723000 2 C7_1 C 0.5671191659 0.5639224567 -0.5989711157 C3 -0.1393062000 2 C5_1 C 0.5478712705 0.3367340757 -0.5433129654 C3 -0.1201610000 2 H4_1 H 0.4817618859 0.4220695206 -0.5275738527 H 0.1201610000 0 C8_1 C 0.5336663369 0.9362093439 -0.6626495284 C3 0.4517458000 2 H0_1 H 0.4796778485 0.9228487742 -0.6317044370 H 0.3325750000 0 C6_1 C 0.5784152957 0.3924676502 -0.5694726036 C3 -0.1201610000 2 H7_1 H 0.5919448373 0.6039332660 -0.6183119411 H 0.1201610000 0 H5_1 H 0.5567204843 0.1985656772 -0.5202808185 H 0.1201610000 0 S0_1 S 0.5862665443 0.8333803635 -0.6734145516 S2 -0.0456008000 3 C9_1 C 0.5138331435 1.1131854268 -0.6895120318 C3 -0.4854364000 2 H6_1 H 0.6115687162 0.3010969751 -0.5668952958 H 0.1201610000 0 C11_1 C 0.5818648637 1.0119092097 -0.7138436622 C3 0.0995224000 2 C0_1 C 0.4712032500 1.2382484825 -0.6876595059 C2 0.5043514000 1 C10_1 C 0.5419153762 1.1531542130 -0.7182759578 C3 -0.1193350000 2 C1_1 C 0.6180754825 0.9932472945 -0.7389701091 C4 -0.1639421000 3 N2_1 N 0.4359177283 1.3456811166 -0.6859977788 N -0.4826460000 1 H8_1 H 0.5330955945 1.2875188585 -0.7414376954 H 0.1201610000 0 H1_1 H 0.6090578230 1.1309248355 -0.7622500121 H 0.0677642000 0 H2_1 H 0.6481445614 1.0987116686 -0.7286061235 H 0.0677642000 0 H3_1 H 0.6246843471 0.7297098320 -0.7461392420 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_437 _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 17.6626594078 _cell_length_b 4.2019929011 _cell_length_c 34.9561299175 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.8159379289 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4583373240 0.9726183782 0.0809875630 S2 -0.0456008000 3 C8_0 C -0.4684385258 0.7551885236 0.1202627598 C3 0.4517458000 2 C11_0 C -0.5666092540 1.0245008132 0.0515794950 C3 0.0995224000 2 N0_0 N -0.3968499048 0.6354432016 0.1548845248 N -0.5066723000 2 C9_0 C -0.5538716709 0.7244198266 0.1105972320 C3 -0.4854364000 2 C1_0 C -0.6027719556 1.1974307856 0.0097933878 C4 -0.1639421000 3 C10_0 C -0.6090149460 0.8807123510 0.0715028443 C3 -0.1193350000 2 C2_0 C -0.3704310891 0.7117183211 0.1971306656 C3 0.4659746000 2 H0_0 H -0.3537950059 0.5047200245 0.1492335187 H 0.3325750000 0 C0_0 C -0.5822163508 0.5468972032 0.1360207620 C2 0.5043514000 1 H1_0 H -0.6138047737 1.0355809860 -0.0169161385 H 0.0677642000 0 H2_0 H -0.5611298283 1.3901878461 0.0094866994 H 0.0677642000 0 H3_0 H -0.6642253629 1.3013662647 0.0035446443 H 0.0677642000 0 H8_0 H -0.6777456669 0.8841664363 0.0583054036 H 0.1201610000 0 C3_0 C -0.2923079797 0.5952107802 0.2304910270 C3 -0.3694294000 2 C7_0 C -0.4189257475 0.9165457717 0.2095915152 C3 -0.1393062000 2 N2_0 N -0.6057824554 0.3970020656 0.1568049010 N -0.4826460000 1 N1_0 N -0.2379058263 0.3839252378 0.2222039859 N 0.6580224000 2 C4_0 C -0.2662431144 0.6833661925 0.2735136244 C3 -0.0094750000 2 C6_0 C -0.3919552561 0.9998851646 0.2519540002 C3 -0.1201610000 2 H7_0 H -0.4778642519 1.0144900992 0.1850668640 H 0.1201610000 0 O0_0 O -0.2604692249 0.2879550414 0.1842710704 O1 -0.3770620000 2 O1_0 O -0.1694893451 0.2954424161 0.2524257125 O1 -0.3770620000 2 C5_0 C -0.3153682446 0.8826584615 0.2844186750 C3 -0.1201610000 2 H4_0 H -0.2066171538 0.5868143482 0.2975352249 H 0.1201610000 0 H6_0 H -0.4295905778 1.1638569493 0.2605454487 H 0.1201610000 0 H5_0 H -0.2962650936 0.9507496237 0.3174954017 H 0.1201610000 0 O1_1 O -0.3048300371 0.5343530459 0.0927072268 O1 -0.3770620000 2 N1_1 N -0.2392271579 0.4387909438 0.0915593441 N 0.6580224000 2 O0_1 O -0.2428296732 0.2549559410 0.0620155653 O1 -0.3770620000 2 C3_1 C -0.1578334099 0.5357413677 0.1244268223 C3 -0.3694294000 2 C2_1 C -0.0796643163 0.4218521570 0.1263491573 C3 0.4659746000 2 C4_1 C -0.1579873985 0.7446679122 0.1557344655 C3 -0.0094750000 2 N0_1 N -0.0806711673 0.2251947823 0.0947962834 N -0.5066723000 2 C7_1 C -0.0044324282 0.5211264165 0.1618119601 C3 -0.1393062000 2 C5_1 C -0.0829326120 0.8418744358 0.1895295125 C3 -0.1201610000 2 H4_1 H -0.2184903884 0.8309121747 0.1525983206 H 0.1201610000 0 C8_1 C -0.0173650504 0.0951076490 0.0875057467 C3 0.4517458000 2 H0_1 H -0.1426919171 0.1816414506 0.0719261105 H 0.3325750000 0 C6_1 C -0.0059275287 0.7254648489 0.1925437357 C3 -0.1201610000 2 H7_1 H 0.0566033039 0.4328341211 0.1659830489 H 0.1201610000 0 H5_1 H -0.0848347968 1.0093820689 0.2128675447 H 0.1201610000 0 S0_1 S 0.0909800121 0.1257546289 0.1193857696 S2 -0.0456008000 3 C9_1 C -0.0334186526 -0.0899527572 0.0511490893 C3 -0.4854364000 2 H6_1 H 0.0542429906 0.7958561871 0.2190605450 H 0.1201610000 0 C11_1 C 0.1151654103 -0.0993599110 0.0845666093 C3 0.0995224000 2 C0_1 C -0.1156670246 -0.1743101390 0.0202296330 C2 0.5043514000 1 C10_1 C 0.0425740922 -0.1951084288 0.0500988516 C3 -0.1193350000 2 C1_1 C 0.2044704126 -0.1772447930 0.0946920091 C4 -0.1639421000 3 N2_1 N -0.1836483561 -0.2522541363 -0.0051220167 N -0.4826460000 1 H8_1 H 0.0432480529 -0.3406198243 0.0245552104 H 0.1201610000 0 H1_1 H 0.2341158527 -0.3359937177 0.1226011479 H 0.0677642000 0 H2_1 H 0.2050847341 -0.3012184855 0.0672002759 H 0.0677642000 0 H3_1 H 0.2446513091 0.0356593655 0.1014635886 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 7.2256338569 _cell_length_b 3.9324190652 _cell_length_c 83.2627443903 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.9122659725 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2952768378 0.9811441524 0.0440712525 S2 -0.0456008000 3 C8_0 C -0.5094757142 1.1323151171 0.0490233762 C3 0.4517458000 2 C11_0 C -0.3296585452 1.1023863665 0.0240481977 C3 0.0995224000 2 N0_0 N -0.5876793466 1.1147962168 0.0636473506 N -0.5066723000 2 C9_0 C -0.6021866021 1.2801269040 0.0355353427 C3 -0.4854364000 2 C1_0 C -0.1861868591 1.0371469549 0.0121834529 C4 -0.1639421000 3 C10_0 C -0.4981011277 1.2572293190 0.0214776850 C3 -0.1193350000 2 C2_0 C -0.5265752849 0.9813426119 0.0781570391 C3 0.4659746000 2 H0_0 H -0.7203715032 1.2140697384 0.0642462241 H 0.3325750000 0 C0_0 C -0.7753794634 1.4412898643 0.0362323259 C2 0.5043514000 1 H1_0 H -0.1559883972 0.7646782014 0.0110892633 H 0.0677642000 0 H2_0 H -0.0549320010 1.1628949020 0.0157738008 H 0.0677642000 0 H3_0 H -0.2347603033 1.1334077729 0.0003295022 H 0.0677642000 0 H8_0 H -0.5485514456 1.3539071508 0.0098375011 H 0.1201610000 0 C3_0 C -0.6433326575 0.9958082753 0.0915938574 C3 -0.3694294000 2 C7_0 C -0.3512566391 0.8263051143 0.0808537890 C3 -0.1393062000 2 N2_0 N -0.9178117661 1.5811389356 0.0370497619 N -0.4826460000 1 N1_0 N -0.8217414501 1.1563866193 0.0907438755 N 0.6580224000 2 C4_0 C -0.5840989012 0.8581253841 0.1065592279 C3 -0.0094750000 2 C6_0 C -0.2958985338 0.6909564937 0.0956857783 C3 -0.1201610000 2 H7_0 H -0.2558206500 0.8110967444 0.0711947245 H 0.1201610000 0 O0_0 O -0.9125319319 1.1714613511 0.1030780014 O1 -0.3770620000 2 O1_0 O -0.8841221615 1.2845647166 0.0775663636 O1 -0.3770620000 2 C5_0 C -0.4125760811 0.7054079145 0.1086676133 C3 -0.1201610000 2 H4_0 H -0.6766767390 0.8745056620 0.1164131765 H 0.1201610000 0 H6_0 H -0.1604557083 0.5694232190 0.0971267993 H 0.1201610000 0 H5_0 H -0.3698513144 0.5970893161 0.1203009470 H 0.1201610000 0 H5_1 H -0.1402562546 1.0966231831 0.1270067223 H 0.1201610000 0 C5_1 C -0.0979582456 1.2064312460 0.1386185996 C3 -0.1201610000 2 C4_1 C 0.0735994531 1.3589956496 0.1407369118 C3 -0.0094750000 2 C6_1 C -0.2152452457 1.1941540716 0.1515625782 C3 -0.1201610000 2 C3_1 C 0.1322697799 1.4985962964 0.1556763633 C3 -0.3694294000 2 H4_1 H 0.1666215597 1.3738421562 0.1309096908 H 0.1201610000 0 C7_1 C -0.1604680508 1.3315284812 0.1663663616 C3 -0.1393062000 2 H6_1 H -0.3507418998 1.0728596946 0.1501137187 H 0.1201610000 0 N1_1 N 0.3107251726 1.6590368924 0.1565321936 N 0.6580224000 2 C2_1 C 0.0148689484 1.4864229764 0.1690742620 C3 0.4659746000 2 H7_1 H -0.2564595214 1.3183395775 0.1759897717 H 0.1201610000 0 O0_1 O 0.3725505979 1.7891662999 0.1696823847 O1 -0.3770620000 2 O1_1 O 0.4020786679 1.6720950857 0.1442254649 O1 -0.3770620000 2 N0_1 N 0.0752820171 1.6222148616 0.1835522457 N -0.5066723000 2 C8_1 C -0.0037619732 1.6426616271 0.1981308003 C3 0.4517458000 2 H0_1 H 0.2079150723 1.7217980137 0.1829607623 H 0.3325750000 0 S0_1 S -0.2169618398 1.4874564521 0.2031269569 S2 -0.0456008000 3 C9_1 C 0.0873637526 1.7963664742 0.2115416696 C3 -0.4854364000 2 C11_1 C -0.1840159050 1.6138646326 0.2230902246 C3 0.0995224000 2 C0_1 C 0.2605894806 1.9574749628 0.2108252678 C2 0.5043514000 1 C10_1 C -0.0173358512 1.7756525601 0.2255731341 C3 -0.1193350000 2 C1_1 C -0.3264644046 1.5428132125 0.2349951695 C4 -0.1639421000 3 N2_1 N 0.4035293357 2.0953803218 0.2099780574 N -0.4826460000 1 H8_1 H 0.0306804113 1.8836872997 0.2370605330 H 0.1201610000 0 H1_1 H -0.4581525217 1.6700117182 0.2316630349 H 0.0677642000 0 H2_1 H -0.2764967908 1.6328374562 0.2469193527 H 0.0677642000 0 H3_1 H -0.3563278953 1.2698262605 0.2358170593 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 8.0566483479 _cell_length_b 12.1972777102 _cell_length_c 14.4976297274 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.1623969103 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2630328460 0.9797359156 0.2904919617 S2 -0.0456008000 3 C8_0 C -1.4646114985 0.8962206235 0.3633894777 C3 0.4517458000 2 C11_0 C -1.3992548914 1.0992868164 0.3437381079 C3 0.0995224000 2 N0_0 N -1.4677388873 0.7837695852 0.3673076727 N -0.5066723000 2 C9_0 C -1.6319218022 0.9602594280 0.4270830140 C3 -0.4854364000 2 C1_0 C -1.3040202405 1.2089566101 0.3097755383 C4 -0.1639421000 3 C10_0 C -1.5918357092 1.0751504271 0.4147821611 C3 -0.1193350000 2 C2_0 C -1.3388929925 0.7065119043 0.2976389103 C3 0.4659746000 2 H0_0 H -1.5922503440 0.7472685141 0.4306126527 H 0.3325750000 0 C0_0 C -1.8166318246 0.9121237345 0.4945856247 C2 0.5043514000 1 H1_0 H -1.2294342951 1.2198386735 0.2213737432 H 0.0677642000 0 H2_0 H -1.1943175096 1.2204262218 0.3322202587 H 0.0677642000 0 H3_0 H -1.4158105269 1.2726620640 0.3509279617 H 0.0677642000 0 H8_0 H -1.7052455150 1.1369026938 0.4556365002 H 0.1201610000 0 C3_0 C -1.3812929215 0.5919925161 0.3208350726 C3 -0.3694294000 2 C7_0 C -1.1640417407 0.7335923066 0.2000200645 C3 -0.1393062000 2 N2_0 N -1.9667107649 0.8676356600 0.5492499110 N -0.4826460000 1 N1_0 N -1.5582478562 0.5530369956 0.4146405711 N 0.6580224000 2 C4_0 C -1.2505963996 0.5121432285 0.2497967320 C3 -0.0094750000 2 C6_0 C -1.0385860832 0.6533494338 0.1307875220 C3 -0.1201610000 2 H7_0 H -1.1289067588 0.8192189235 0.1769868544 H 0.1201610000 0 O0_0 O -1.6819819627 0.6216689569 0.4809025702 O1 -0.3770620000 2 O1_0 O -1.5883245268 0.4524834556 0.4291797541 O1 -0.3770620000 2 C5_0 C -1.0796599163 0.5415908766 0.1555622074 C3 -0.1201610000 2 H4_0 H -1.2891804629 0.4266665815 0.2714418351 H 0.1201610000 0 H6_0 H -0.9063512258 0.6772477740 0.0552736161 H 0.1201610000 0 H5_0 H -0.9779090901 0.4794846296 0.1011660189 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_440 _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 7.2229137168 _cell_length_b 3.9760433534 _cell_length_c 41.3535995252 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.6956156292 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1299268100 0.7206558404 0.4119545436 S2 -0.0456008000 3 C8_0 C 0.0939343003 0.5662731534 0.4025068627 C3 0.4517458000 2 C11_0 C -0.1430756704 0.5906805780 0.4523452258 C3 0.0995224000 2 N0_0 N 0.2062696867 0.5860484283 0.3732804484 N -0.5066723000 2 C9_0 C 0.1538396686 0.4112346892 0.4298764457 C3 -0.4854364000 2 C1_0 C -0.3119869072 0.6591673108 0.4760465156 C4 -0.1639421000 3 C10_0 C 0.0173797493 0.4301655830 0.4579561493 C3 -0.1193350000 2 C2_0 C 0.1808623297 0.7240913326 0.3438363328 C3 0.4659746000 2 H0_0 H 0.3389991251 0.4831785652 0.3725091621 H 0.3325750000 0 C0_0 C 0.3273877073 0.2476779857 0.4284860880 C2 0.5043514000 1 H1_0 H -0.3313044213 0.9298269517 0.4806075198 H 0.0677642000 0 H2_0 H -0.2983072667 0.5338740152 0.4992855726 H 0.0677642000 0 H3_0 H -0.4389775248 0.5667812860 0.4670306106 H 0.0677642000 0 H8_0 H 0.0376355434 0.3236675048 0.4814741828 H 0.1201610000 0 C3_0 C 0.3301589733 0.7150599029 0.3173820642 C3 -0.3694294000 2 C7_0 C 0.0131348758 0.8802101515 0.3376253913 C3 -0.1393062000 2 N2_0 N 0.4712336851 0.1077960888 0.4264586234 N -0.4826460000 1 N1_0 N 0.5083462334 0.5664071852 0.3202701838 N 0.6580224000 2 C4_0 C 0.3064070231 0.8496071426 0.2867548129 C3 -0.0094750000 2 C6_0 C -0.0066316215 1.0147691770 0.3073721718 C3 -0.1201610000 2 H7_0 H -0.1048722949 0.8951725996 0.3567208478 H 0.1201610000 0 O0_0 O 0.5349656967 0.4193561761 0.3465247982 O1 -0.3770620000 2 O1_0 O 0.6344044728 0.5822200672 0.2967374321 O1 -0.3770620000 2 C5_0 C 0.1397713296 0.9975135029 0.2815579516 C3 -0.1201610000 2 H4_0 H 0.4231328672 0.8325923852 0.2674563412 H 0.1201610000 0 H6_0 H -0.1378442094 1.1363707063 0.3038963399 H 0.1201610000 0 H5_0 H 0.1230112929 1.1005659569 0.2577021577 H 0.1201610000 0 H1_1 H -0.3023952221 0.3067106447 0.2476486875 H 0.0677642000 0 C1_1 C -0.3200828464 0.2013675774 0.2237284339 C4 -0.1639421000 3 C11_1 C -0.1532854486 0.2819720038 0.1999703273 C3 0.0995224000 2 H2_1 H -0.3390484372 -0.0719320796 0.2262428703 H 0.0677642000 0 H3_1 H -0.4483441349 0.3036483568 0.2158753474 H 0.0677642000 0 S0_1 S -0.1399849798 0.1555379547 0.1594913879 S2 -0.0456008000 3 C10_1 C 0.0057889205 0.4475499656 0.2055512778 C3 -0.1193350000 2 C8_1 C 0.0828020711 0.3147457817 0.1500110365 C3 0.4517458000 2 C9_1 C 0.1419546234 0.4700798904 0.1774306462 C3 -0.4854364000 2 H8_1 H 0.0253256824 0.5565126083 0.2290255334 H 0.1201610000 0 N0_1 N 0.1949598283 0.2956740263 0.1207514189 N -0.5066723000 2 C0_1 C 0.3156213506 0.6328461559 0.1762556693 C2 0.5043514000 1 C2_1 C 0.1686819981 0.1573536966 0.0913460789 C3 0.4659746000 2 H0_1 H 0.3280966528 0.3965709851 0.1199626499 H 0.3325750000 0 N2_1 N 0.4600582605 0.7705011766 0.1744319659 N -0.4826460000 1 C3_1 C 0.3165453069 0.1682624662 0.0646374602 C3 -0.3694294000 2 C7_1 C 0.0005726969 0.0009770056 0.0853691284 C3 -0.1393062000 2 N1_1 N 0.4919635743 0.3300939704 0.0668400484 N 0.6580224000 2 C4_1 C 0.2929787461 0.0256213909 0.0343384222 C3 -0.0094750000 2 C6_1 C -0.0194578766 -0.1393581181 0.0553586616 C3 -0.1201610000 2 H7_1 H -0.1174198355 -0.0107666134 0.1044841935 H 0.1201610000 0 O0_1 O 0.6112658529 0.3416579873 0.0422309972 O1 -0.3770620000 2 O1_1 O 0.5228618762 0.4627168193 0.0935391704 O1 -0.3770620000 2 C5_1 C 0.1273573347 -0.1286450732 0.0295832204 C3 -0.1201610000 2 H4_1 H 0.4083519835 0.0395476008 0.0147719772 H 0.1201610000 0 H6_1 H -0.1509865509 -0.2613749819 0.0520772474 H 0.1201610000 0 H5_1 H 0.1123077099 -0.2405628534 0.0060403554 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_441 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9246675671 _cell_length_b 8.8712526394 _cell_length_c 9.3413378265 _cell_angle_alpha 91.5843721411 _cell_angle_beta 102.5261472281 _cell_angle_gamma 69.3650685221 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1924951050 0.6723687591 0.4848798939 S2 -0.0456008000 3 C8_0 C 0.1989981069 0.4814449502 0.4339572251 C3 0.4517458000 2 C11_0 C 0.0579381777 0.7627971806 0.3153569458 C3 0.0995224000 2 N0_0 N 0.2827121037 0.3409027093 0.5196911597 N -0.5066723000 2 C9_0 C 0.0970500336 0.4903135683 0.2893157711 C3 -0.4854364000 2 C1_0 C 0.0105189674 0.9375069813 0.2807819538 C4 -0.1639421000 3 C10_0 C 0.0179312903 0.6508203658 0.2244634552 C3 -0.1193350000 2 C2_0 C 0.3983620585 0.3060074560 0.6562250440 C3 0.4659746000 2 H0_0 H 0.2578025514 0.2395813508 0.4774892183 H 0.3325750000 0 C0_0 C 0.0776322478 0.3560792313 0.2131891327 C2 0.5043514000 1 H1_0 H -0.0732196309 1.0147689214 0.3525405112 H 0.0677642000 0 H2_0 H -0.0669964101 0.9669565486 0.1666294421 H 0.0677642000 0 H3_0 H 0.1344851857 0.9688258432 0.2915834746 H 0.0677642000 0 H8_0 H -0.0603649043 0.6807379110 0.1114869358 H 0.1201610000 0 C3_0 C 0.4592417463 0.1479979292 0.7263252517 C3 -0.3694294000 2 C7_0 C 0.4649387582 0.4196416978 0.7346266850 C3 -0.1393062000 2 N2_0 N 0.0595738175 0.2475578882 0.1452620629 N -0.4826460000 1 N1_0 N 0.4075809575 0.0192567112 0.6579574338 N 0.6580224000 2 C4_0 C 0.5761159883 0.1115884776 0.8672549854 C3 -0.0094750000 2 C6_0 C 0.5827649319 0.3798715168 0.8719819195 C3 -0.1201610000 2 H7_0 H 0.4285613335 0.5398612021 0.6857651446 H 0.1201610000 0 O0_0 O 0.3076889012 0.0434025104 0.5284362628 O1 -0.3770620000 2 O1_0 O 0.4606379205 -0.1139038452 0.7259090859 O1 -0.3770620000 2 C5_0 C 0.6374185495 0.2261956159 0.9407513169 C3 -0.1201610000 2 H4_0 H 0.6195591022 -0.0106160036 0.9139345174 H 0.1201610000 0 H6_0 H 0.6343072634 0.4702297052 0.9265151456 H 0.1201610000 0 H5_0 H 0.7303207231 0.1973359288 1.0486526054 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_442 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 45.7991981025 _cell_length_b 3.8766553813 _cell_length_c 39.8515433487 _cell_angle_alpha 90.0000000000 _cell_angle_beta 41.9119584369 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9481768880 1.2921923183 -0.8563695470 S2 -0.0456008000 3 C8_0 C 0.8960647485 1.2835468048 -0.7951064255 C3 0.4517458000 2 C11_0 C 0.9313457685 1.1023666726 -0.8794153715 C3 0.0995224000 2 N0_0 N 0.8826557968 1.4017254526 -0.7529015693 N -0.5066723000 2 C9_0 C 0.8667590791 1.1339493074 -0.7929204293 C3 -0.4854364000 2 C1_0 C 0.9629052888 1.0299735699 -0.9340221116 C4 -0.1639421000 3 C10_0 C 0.8875469086 1.0316371811 -0.8411653108 C3 -0.1193350000 2 C2_0 C 0.9042738205 1.5648189819 -0.7458050554 C3 0.4659746000 2 H0_0 H 0.8497324071 1.3714083050 -0.7190633725 H 0.3325750000 0 C0_0 C 0.8219265642 1.0969747948 -0.7475315169 C2 0.5043514000 1 H1_0 H 0.9777330471 1.2675465720 -0.9565025075 H 0.0677642000 0 H2_0 H 0.9457247977 0.9006294281 -0.9399993360 H 0.0677642000 0 H3_0 H 0.9898489309 0.8643822058 -0.9485075932 H 0.0677642000 0 H8_0 H 0.8703264779 0.9068407782 -0.8469834579 H 0.1201610000 0 C3_0 C 0.8807516591 1.6693932054 -0.6962157892 C3 -0.3694294000 2 C7_0 C 0.9494568903 1.6395647269 -0.7852451073 C3 -0.1393062000 2 N2_0 N 0.7846856132 1.0710738667 -0.7092818135 N -0.4826460000 1 N1_0 N 0.8348062067 1.6096142606 -0.6526211382 N 0.6580224000 2 C4_0 C 0.9023725598 1.8369038469 -0.6881769431 C3 -0.0094750000 2 C6_0 C 0.9700514145 1.8043834258 -0.7764136675 C3 -0.1201610000 2 H7_0 H 0.9690570200 1.5664416968 -0.8236205808 H 0.1201610000 0 O0_0 O 0.8137367152 1.4481195153 -0.6570617897 O1 -0.3770620000 2 O1_0 O 0.8164230445 1.7161547721 -0.6109559669 O1 -0.3770620000 2 C5_0 C 0.9465936229 1.9037990014 -0.7276367066 C3 -0.1201610000 2 H4_0 H 0.8831630647 1.9130519390 -0.6500367204 H 0.1201610000 0 H6_0 H 1.0048790764 1.8590430086 -0.8082631999 H 0.1201610000 0 H5_0 H 0.9624021896 2.0368238784 -0.7204213332 H 0.1201610000 0 N2_1 N 1.0431044756 1.4790837734 -0.9671029577 N -0.4826460000 1 C0_1 C 1.0774039237 1.5934240816 -1.0033549629 C2 0.5043514000 1 C9_1 C 1.1189454157 1.7250252206 -1.0469786379 C3 -0.4854364000 2 C8_1 C 1.1463964508 1.8857013199 -1.0469185672 C3 0.4517458000 2 C10_1 C 1.1382892958 1.7066791725 -1.0960982041 C3 -0.1193350000 2 S0_1 S 1.1952943784 2.0007107022 -1.1072427761 S2 -0.0456008000 3 N0_1 N 1.1336990453 1.9529305046 -1.0037006936 N -0.5066723000 2 C11_1 C 1.1793515308 1.8458482426 -1.1326142324 C3 0.0995224000 2 H8_1 H 1.1219810874 1.5904056510 -1.1036108708 H 0.1201610000 0 C2_1 C 1.1558443465 2.1012319419 -0.9964001455 C3 0.4659746000 2 H0_1 H 1.1011810387 1.9095960988 -0.9699406728 H 0.3325750000 0 C1_1 C 1.2095793576 1.8728572540 -1.1876728700 C4 -0.1639421000 3 C3_1 C 1.1330108831 2.1985766622 -0.9468846458 C3 -0.3694294000 2 C7_1 C 1.2012705274 2.1661719601 -1.0359922089 C3 -0.1393062000 2 H1_1 H 1.2416442114 1.7619926664 -1.2090293534 H 0.0677642000 0 H2_1 H 1.1959552035 1.7338632356 -1.1975979631 H 0.0677642000 0 H3_1 H 1.2149895335 2.1424599200 -1.1997301382 H 0.0677642000 0 N1_1 N 1.0869983402 2.1420261010 -0.9030526130 N 0.6580224000 2 C4_1 C 1.1553079244 2.3555257113 -0.9391494229 C3 -0.0094750000 2 C6_1 C 1.2225364616 2.3210800168 -1.0274825114 C3 -0.1201610000 2 H7_1 H 1.2208761792 2.0848695208 -1.0740976411 H 0.1201610000 0 O0_1 O 1.0686414869 2.2573230538 -0.8617338571 O1 -0.3770620000 2 O1_1 O 1.0659673863 1.9742428905 -0.9070661262 O1 -0.3770620000 2 C5_1 C 1.1996564868 2.4180465267 -0.9788705690 C3 -0.1201610000 2 H4_1 H 1.1365541098 2.4256133992 -0.9009772946 H 0.1201610000 0 H6_1 H 1.2576032902 2.3654320466 -1.0593769264 H 0.1201610000 0 H5_1 H 1.2162379309 2.5394672871 -0.9719903972 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_443 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.0669724000 _cell_length_b 19.6006530282 _cell_length_c 16.1412264781 _cell_angle_alpha 90.0000000000 _cell_angle_beta 55.4351539331 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1182747429 0.8204467372 0.0718988913 S2 -0.0456008000 3 C8_0 C 0.0548625630 0.8012673295 0.0842260237 C3 0.4517458000 2 C11_0 C -0.1608332278 0.7350133771 0.0638651443 C3 0.0995224000 2 N0_0 N 0.1630761714 0.8460180049 0.0916425486 N -0.5066723000 2 C9_0 C 0.0753939605 0.7302673313 0.0831994371 C3 -0.4854364000 2 C1_0 C -0.3052971900 0.7150268819 0.0513523663 C4 -0.1639421000 3 C10_0 C -0.0478210525 0.6936223076 0.0716430034 C3 -0.1193350000 2 C2_0 C 0.1612628959 0.9155418789 0.0993022601 C3 0.4659746000 2 H0_0 H 0.2672013766 0.8249861780 0.0923897355 H 0.3325750000 0 C0_0 C 0.2062768284 0.6984888373 0.0909107456 C2 0.5043514000 1 H1_0 H -0.3165628198 0.6592981494 0.0537055035 H 0.0677642000 0 H2_0 H -0.2769635439 0.7325606947 -0.0210264496 H 0.0677642000 0 H3_0 H -0.4358431618 0.7359867999 0.1106285392 H 0.0677642000 0 H8_0 H -0.0546552541 0.6381505890 0.0715095350 H 0.1201610000 0 C3_0 C 0.2898988472 0.9497591233 0.1098520845 C3 -0.3694294000 2 C7_0 C 0.0348459358 0.9574375852 0.0987240730 C3 -0.1393062000 2 N2_0 N 0.3158589954 0.6712371694 0.0959742509 N -0.4826460000 1 N1_0 N 0.4256647002 0.9141801317 0.1123442921 N 0.6580224000 2 C4_0 C 0.2870799257 1.0210813029 0.1194702833 C3 -0.0094750000 2 C6_0 C 0.0361404807 1.0275940773 0.1073390546 C3 -0.1201610000 2 H7_0 H -0.0681591861 0.9346010789 0.0928718701 H 0.1201610000 0 O0_0 O 0.5253627593 0.9463831371 0.1284535029 O1 -0.3770620000 2 O1_0 O 0.4425646804 0.8502208430 0.0970419296 O1 -0.3770620000 2 C5_0 C 0.1624678125 1.0603646265 0.1177696913 C3 -0.1201610000 2 H4_0 H 0.3868945662 1.0434150899 0.1284181028 H 0.1201610000 0 H6_0 H -0.0638114043 1.0573900640 0.1058935341 H 0.1201610000 0 H5_0 H 0.1620973711 1.1157121140 0.1243477239 H 0.1201610000 0 H4_1 H 0.1687070852 0.8388111640 -0.1944576016 H 0.1201610000 0 C4_1 C 0.2681216834 0.8158255077 -0.1857258726 C3 -0.0094750000 2 C3_1 C 0.2680004852 0.7442819863 -0.1795476135 C3 -0.3694294000 2 C5_1 C 0.3932377566 0.8546666460 -0.1838742209 C3 -0.1201610000 2 N1_1 N 0.1328987006 0.7090403368 -0.1828612197 N 0.6580224000 2 C2_1 C 0.3984223791 0.7096435713 -0.1709011371 C3 0.4659746000 2 C6_1 C 0.5227603678 0.8214329613 -0.1766719479 C3 -0.1201610000 2 H5_1 H 0.3935859798 0.9100242330 -0.1897190494 H 0.1201610000 0 O0_1 O 0.1276137249 0.6442997039 -0.1790213148 O1 -0.3770620000 2 O1_1 O 0.0233645430 0.7422697627 -0.1901242914 O1 -0.3770620000 2 N0_1 N 0.3966438157 0.6400945121 -0.1639543726 N -0.5066723000 2 C7_1 C 0.5250430669 0.7511819160 -0.1699304176 C3 -0.1393062000 2 H6_1 H 0.6263785065 0.8508533155 -0.1783937058 H 0.1201610000 0 C8_1 C 0.5023453454 0.5953509228 -0.1542236603 C3 0.4517458000 2 H0_1 H 0.2952105559 0.6191513384 -0.1673469425 H 0.3325750000 0 H7_1 H 0.6286669255 0.7279415692 -0.1650544925 H 0.1201610000 0 S0_1 S 0.6820734703 0.6146390470 -0.1482206215 S2 -0.0456008000 3 C9_1 C 0.4743234579 0.5245335748 -0.1460460893 C3 -0.4854364000 2 C11_1 C 0.7177871894 0.5298691331 -0.1330671720 C3 0.0995224000 2 C0_1 C 0.3367491916 0.4925600953 -0.1474363387 C2 0.5043514000 1 C10_1 C 0.5974237248 0.4882830279 -0.1338104576 C3 -0.1193350000 2 C1_1 C 0.8636987947 0.5107764561 -0.1212470887 C4 -0.1639421000 3 N2_1 N 0.2232679721 0.4645198464 -0.1480930374 N -0.4826460000 1 H8_1 H 0.5948849301 0.4331924175 -0.1241570934 H 0.1201610000 0 H1_1 H 0.9968782889 0.5215275785 -0.1891422371 H 0.0677642000 0 H2_1 H 0.8561780230 0.4559971086 -0.1058695973 H 0.0677642000 0 H3_1 H 0.8550776417 0.5384427399 -0.0594733134 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 18.1426006854 _cell_length_b 4.1875374223 _cell_length_c 36.1881452706 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.3303077219 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2572234081 0.4054275720 0.6742819781 S2 -0.0456008000 3 C8_0 C 0.3218506537 0.4395083293 0.6523358844 C3 0.4517458000 2 C11_0 C 0.3291944107 0.6147739722 0.7209344199 C3 0.0995224000 2 N0_0 N 0.3069030042 0.3175244621 0.6139632782 N -0.5066723000 2 C9_0 C 0.3966835755 0.6134253112 0.6806093259 C3 -0.4854364000 2 C1_0 C 0.3101102540 0.6673748279 0.7558513937 C4 -0.1639421000 3 C10_0 C 0.3994411123 0.7096875189 0.7192321923 C3 -0.1193350000 2 C2_0 C 0.2408531961 0.1377717990 0.5824431325 C3 0.4659746000 2 H0_0 H 0.3550942780 0.3508361085 0.6068621257 H 0.3325750000 0 C0_0 C 0.4610871285 0.6834287313 0.6710992364 C2 0.5043514000 1 H1_0 H 0.3551792191 0.8445625006 0.7788638059 H 0.0677642000 0 H2_0 H 0.3177869668 0.4472569490 0.7740448775 H 0.0677642000 0 H3_0 H 0.2440136536 0.7531648688 0.7432593236 H 0.0677642000 0 H8_0 H 0.4521860649 0.8480599843 0.7446634705 H 0.1201610000 0 C3_0 C 0.2456193543 0.0238706374 0.5463414466 C3 -0.3694294000 2 C7_0 C 0.1661026025 0.0560208787 0.5831364329 C3 -0.1393062000 2 N2_0 N 0.5142091858 0.7393713584 0.6628064857 N -0.4826460000 1 N1_0 N 0.3166512366 0.0978909711 0.5407719177 N 0.6580224000 2 C4_0 C 0.1794284296 -0.1641536363 0.5140418229 C3 -0.0094750000 2 C6_0 C 0.1011261259 -0.1275607264 0.5506945218 C3 -0.1201610000 2 H7_0 H 0.1577379951 0.1417832160 0.6090786885 H 0.1201610000 0 O0_0 O 0.3162617138 -0.0017930100 0.5083016742 O1 -0.3770620000 2 O1_0 O 0.3785672264 0.2649623643 0.5691772073 O1 -0.3770620000 2 C5_0 C 0.1074154260 -0.2403149767 0.5159331343 C3 -0.1201610000 2 H4_0 H 0.1861996044 -0.2511328433 0.4876776057 H 0.1201610000 0 H6_0 H 0.0450802403 -0.1854242189 0.5529791262 H 0.1201610000 0 H5_0 H 0.0569440945 -0.3862921771 0.4904458159 H 0.1201610000 0 H4_1 H 0.0891847853 0.7975984640 0.6561843696 H 0.1201610000 0 C4_1 C 0.0435126413 0.9297728094 0.6612260331 C3 -0.0094750000 2 C3_1 C -0.0442331526 0.9142598681 0.6283917536 C3 -0.3694294000 2 C5_1 C 0.0693371591 1.1010700728 0.6985294172 C3 -0.1201610000 2 N1_1 N -0.0654780124 0.7197511809 0.5917617611 N 0.6580224000 2 C2_1 C -0.1084670402 1.0810854880 0.6326215654 C3 0.4659746000 2 C6_1 C 0.0069636344 1.2654572371 0.7032069525 C3 -0.1201610000 2 H5_1 H 0.1365946212 1.1109446911 0.7245968873 H 0.1201610000 0 O0_1 O -0.0072169116 0.5675155058 0.5907111950 O1 -0.3770620000 2 O1_1 O -0.1433466747 0.7008844850 0.5610476124 O1 -0.3770620000 2 N0_1 N -0.1938515034 1.0743859211 0.6005782501 N -0.5066723000 2 C7_1 C -0.0792793515 1.2583259552 0.6711315955 C3 -0.1393062000 2 H6_1 H 0.0275544115 1.4046574520 0.7324648175 H 0.1201610000 0 C8_1 C -0.2626788470 1.2062991325 0.6017340535 C3 0.4517458000 2 H0_1 H -0.2054946270 0.9604571796 0.5728591541 H 0.3325750000 0 H7_1 H -0.1257666519 1.3948915292 0.6751009159 H 0.1201610000 0 S0_1 S -0.3383448073 1.4312583314 0.5587653135 S2 -0.0456008000 3 C9_1 C -0.2855768164 1.1766925789 0.6329404022 C3 -0.4854364000 2 C11_1 C -0.4002692216 1.4900202090 0.5818626534 C3 0.0995224000 2 C0_1 C -0.2387124807 0.9865224226 0.6702932398 C2 0.5043514000 1 C10_1 C -0.3636862475 1.3420164534 0.6213522624 C3 -0.1193350000 2 C1_1 C -0.4826073134 1.6737781278 0.5583734679 C4 -0.1639421000 3 N2_1 N -0.1994827935 0.8242261635 0.7007837650 N -0.4826460000 1 H8_1 H -0.3921199716 1.3480288111 0.6414109309 H 0.1201610000 0 H1_1 H -0.5370224777 1.5180368577 0.5368280294 H 0.0677642000 0 H2_1 H -0.4793308172 1.8678507861 0.5388983893 H 0.0677642000 0 H3_1 H -0.4971795560 1.7787035116 0.5816196048 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 11.9616135011 _cell_length_b 7.1732552520 _cell_length_c 28.0359525250 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.4273436023 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6668514840 0.7827755471 0.4628138500 S2 -0.0456008000 3 C8_0 C -0.6297636445 0.6328393412 0.4188364172 C3 0.4517458000 2 C11_0 C -0.8096929332 0.7568906817 0.4459867144 C3 0.0995224000 2 N0_0 N -0.5233245658 0.5836542211 0.4095443024 N -0.5066723000 2 C9_0 C -0.7264952587 0.5663667708 0.3917782515 C3 -0.4854364000 2 C1_0 C -0.8943778417 0.8480856090 0.4740009738 C4 -0.1639421000 3 C10_0 C -0.8277106489 0.6395858272 0.4075986306 C3 -0.1193350000 2 C2_0 C -0.4206742623 0.6113804911 0.4346411259 C3 0.4659746000 2 H0_0 H -0.5152043073 0.5116351679 0.3779844292 H 0.3325750000 0 C0_0 C -0.7224786125 0.4332463154 0.3551516127 C2 0.5043514000 1 H1_0 H -0.8811597429 0.9990022197 0.4776428078 H 0.0677642000 0 H2_0 H -0.8927355255 0.7896959476 0.5103210237 H 0.0677642000 0 H3_0 H -0.9785265375 0.8253500072 0.4557762771 H 0.0677642000 0 H8_0 H -0.9107985684 0.5996717583 0.3918534757 H 0.1201610000 0 C3_0 C -0.3198996203 0.5568194459 0.4143160140 C3 -0.3694294000 2 C7_0 C -0.4074015687 0.6934609933 0.4806412459 C3 -0.1393062000 2 N2_0 N -0.7185319314 0.3197480148 0.3252430323 N -0.4826460000 1 N1_0 N -0.3208912565 0.4786533686 0.3671062086 N 0.6580224000 2 C4_0 C -0.2141566211 0.5772512189 0.4402181839 C3 -0.0094750000 2 C6_0 C -0.3023085165 0.7132051061 0.5053571267 C3 -0.1201610000 2 H7_0 H -0.4802228388 0.7390922126 0.4979907937 H 0.1201610000 0 O0_0 O -0.2306495942 0.4555260365 0.3490948694 O1 -0.3770620000 2 O1_0 O -0.4141812838 0.4345925752 0.3444710543 O1 -0.3770620000 2 C5_0 C -0.2047236449 0.6529678234 0.4857317454 C3 -0.1201610000 2 H4_0 H -0.1409701097 0.5270400940 0.4237835623 H 0.1201610000 0 H6_0 H -0.2967088355 0.7745534232 0.5410819855 H 0.1201610000 0 H5_0 H -0.1232470721 0.6629724708 0.5064957251 H 0.1201610000 0 H4_1 H -0.5872384532 1.0082344828 0.3595798207 H 0.1201610000 0 C4_1 C -0.5198508866 0.9634987080 0.3387970468 C3 -0.0094750000 2 C3_1 C -0.4087845613 0.9862417563 0.3593293078 C3 -0.3694294000 2 C5_1 C -0.5413921460 0.8912044708 0.2932673355 C3 -0.1201610000 2 N1_1 N -0.3950073733 1.0693432979 0.4060089890 N 0.6580224000 2 C2_1 C -0.3154603065 0.9336957608 0.3336537632 C3 0.4659746000 2 C6_1 C -0.4510071384 0.8423293679 0.2672994812 C3 -0.1201610000 2 H5_1 H -0.6272983537 0.8759699750 0.2772700339 H 0.1201610000 0 O0_1 O -0.4796259513 1.1140355606 0.4261183976 O1 -0.3770620000 2 O1_1 O -0.2966717161 1.0965234647 0.4260122008 O1 -0.3770620000 2 N0_1 N -0.2072761401 0.9566356526 0.3540753146 N -0.5066723000 2 C7_1 C -0.3411962649 0.8619766363 0.2870375204 C3 -0.1393062000 2 H6_1 H -0.4664357084 0.7905647689 0.2307700756 H 0.1201610000 0 C8_1 C -0.1063515001 0.9312154530 0.3353637191 C3 0.4517458000 2 H0_1 H -0.2059490040 1.0233722687 0.3868850423 H 0.3325750000 0 H7_1 H -0.2744514283 0.8250398456 0.2650244935 H 0.1201610000 0 S0_1 S -0.0784222189 0.7752422372 0.2909719306 S2 -0.0456008000 3 C9_1 C -0.0083679698 1.0303371225 0.3508635149 C3 -0.4854364000 2 C11_1 C 0.0602642411 0.8475305843 0.2911834409 C3 0.0995224000 2 C0_1 C -0.0050125321 1.1687752980 0.3866094328 C2 0.5043514000 1 C10_1 C 0.0851800704 0.9816141301 0.3252326629 C3 -0.1193350000 2 C1_1 C 0.1341629828 0.7653918036 0.2566674347 C4 -0.1639421000 3 N2_1 N -0.0020942150 1.2825885033 0.4166707369 N -0.4826460000 1 H8_1 H 0.1664771252 1.0502803300 0.3310260367 H 0.1201610000 0 H1_1 H 0.0879331176 0.7398266604 0.2216096802 H 0.0677642000 0 H2_1 H 0.1713856415 0.6323331538 0.2696055733 H 0.0677642000 0 H3_1 H 0.2022962969 0.8624458088 0.2507791363 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_446 _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 7.4661161270 _cell_length_b 15.0353650618 _cell_length_c 21.3106613066 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.1072556441 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3776637138 0.2751070584 -0.9277304294 S2 -0.0456008000 3 C8_0 C -0.3325416069 0.1659767919 -0.9099413650 C3 0.4517458000 2 C11_0 C -0.4294370470 0.3051568412 -0.8484107672 C3 0.0995224000 2 N0_0 N -0.2689183991 0.1012027654 -0.9530201472 N -0.5066723000 2 C9_0 C -0.3639705556 0.1534441186 -0.8437743358 C3 -0.4854364000 2 C1_0 C -0.4791661699 0.3984541358 -0.8302659634 C4 -0.1639421000 3 C10_0 C -0.4165192691 0.2336053134 -0.8098873537 C3 -0.1193350000 2 C2_0 C -0.2520918451 0.0991858666 -1.0179501574 C3 0.4659746000 2 H0_0 H -0.2314671817 0.0413243352 -0.9351039172 H 0.3325750000 0 C0_0 C -0.3576537027 0.0714269532 -0.8123344381 C2 0.5043514000 1 H1_0 H -0.4661228336 0.4087894591 -0.7801584509 H 0.0677642000 0 H2_0 H -0.6196423301 0.4137638978 -0.8356860581 H 0.0677642000 0 H3_0 H -0.3906497702 0.4461504198 -0.8591350353 H 0.0677642000 0 H8_0 H -0.4418022757 0.2366248260 -0.7582801608 H 0.1201610000 0 C3_0 C -0.1837119467 0.0214223837 -1.0528753782 C3 -0.3694294000 2 C7_0 C -0.3009312646 0.1715815700 -1.0542446123 C3 -0.1393062000 2 N2_0 N -0.3607997333 0.0046336423 -0.7838638546 N -0.4826460000 1 N1_0 N -0.1159756324 -0.0546889827 -1.0234134760 N 0.6580224000 2 C4_0 C -0.1782459337 0.0169922317 -1.1190126663 C3 -0.0094750000 2 C6_0 C -0.2886183031 0.1663979926 -1.1195651033 C3 -0.1201610000 2 H7_0 H -0.3532838580 0.2327790221 -1.0312695966 H 0.1201610000 0 O0_0 O -0.0538741488 -0.1191145473 -1.0568511543 O1 -0.3770620000 2 O1_0 O -0.1178711793 -0.0544400305 -0.9638675609 O1 -0.3770620000 2 C5_0 C -0.2302747309 0.0883871707 -1.1526736336 C3 -0.1201610000 2 H4_0 H -0.1324786111 -0.0448042959 -1.1425684515 H 0.1201610000 0 H6_0 H -0.3287416662 0.2241731956 -1.1449140428 H 0.1201610000 0 H5_0 H -0.2306464335 0.0826528271 -1.2035537911 H 0.1201610000 0 C0_1 C -0.0007692912 0.3800251762 -0.8947854773 C2 0.5043514000 1 N2_1 N -0.0498235806 0.4450381667 -0.9172344581 N -0.4826460000 1 C9_1 C 0.0559087490 0.2991016512 -0.8709307041 C3 -0.4854364000 2 C8_1 C 0.1170901798 0.2281226954 -0.9115959328 C3 0.4517458000 2 C10_1 C 0.0490302400 0.2771210301 -0.8054181088 C3 -0.1193350000 2 S0_1 S 0.1639852917 0.1370332865 -0.8678093508 S2 -0.0456008000 3 N0_1 N 0.1280078539 0.2334212496 -0.9761436700 N -0.5066723000 2 C11_1 C 0.1021700943 0.1917181004 -0.7958621588 C3 0.0995224000 2 H8_1 H 0.0069198362 0.3245343804 -0.7674640453 H 0.1201610000 0 C2_1 C 0.1879320012 0.1751700109 -1.0241797124 C3 0.4659746000 2 H0_1 H 0.0808565866 0.2917804813 -0.9939218601 H 0.3325750000 0 C1_1 C 0.1143574709 0.1437867025 -0.7352867175 C4 -0.1639421000 3 C3_1 C 0.1817459540 0.2002094910 -1.0888532399 C3 -0.3694294000 2 C7_1 C 0.2576845241 0.0898092111 -1.0141078106 C3 -0.1393062000 2 H1_1 H 0.2527146636 0.1449099316 -0.7233326598 H 0.0677642000 0 H2_1 H 0.0223954629 0.1744435258 -0.6960674125 H 0.0677642000 0 H3_1 H 0.0746351054 0.0736903279 -0.7379240465 H 0.0677642000 0 N1_1 N 0.1140750547 0.2846331523 -1.1057358384 N 0.6580224000 2 C4_1 C 0.2418188108 0.1413169006 -1.1390118649 C3 -0.0094750000 2 C6_1 C 0.3146408107 0.0327350829 -1.0642235138 C3 -0.1201610000 2 H7_1 H 0.2708554248 0.0672441441 -0.9665378913 H 0.1201610000 0 O0_1 O 0.0446678844 0.3374276675 -1.0622551635 O1 -0.3770620000 2 O1_1 O 0.1232862944 0.3050590810 -1.1629117837 O1 -0.3770620000 2 C5_1 C 0.3070958903 0.0580309781 -1.1272588260 C3 -0.1201610000 2 H4_1 H 0.2336693298 0.1637640147 -1.1870072507 H 0.1201610000 0 H6_1 H 0.3684039793 -0.0323000944 -1.0543529243 H 0.1201610000 0 H5_1 H 0.3552227964 0.0131881433 -1.1663968632 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_447 _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 21.9469811713 _cell_length_b 8.3701759324 _cell_length_c 26.6592125125 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9166091225 0.2758189764 0.0416892169 S2 -0.0456008000 3 C8_0 C -0.9577032875 0.1048203232 0.0545249434 C3 0.4517458000 2 C11_0 C -0.8484602210 0.1717098977 0.0356976350 C3 0.0995224000 2 N0_0 N -1.0188944229 0.0926993115 0.0636539261 N -0.5066723000 2 C9_0 C -0.9191076327 -0.0291185314 0.0534558921 C3 -0.4854364000 2 C1_0 C -0.7906933665 0.2592822491 0.0250723507 C4 -0.1639421000 3 C10_0 C -0.8572393844 0.0116649809 0.0429964419 C3 -0.1193350000 2 C2_0 C -1.0634702065 0.2050594819 0.0704537320 C3 0.4659746000 2 H0_0 H -1.0361250268 -0.0217653760 0.0681390128 H 0.3325750000 0 C0_0 C -0.9407118077 -0.1856753429 0.0608910435 C2 0.5043514000 1 H1_0 H -0.7788226302 0.3402005116 0.0561366944 H 0.0677642000 0 H2_0 H -0.7938246349 0.3307723809 -0.0094316635 H 0.0677642000 0 H3_0 H -0.7532718009 0.1735549245 0.0204084478 H 0.0677642000 0 H8_0 H -0.8208948087 -0.0764630280 0.0414864653 H 0.1201610000 0 C3_0 C -1.1247628650 0.1562700086 0.0816468563 C3 -0.3694294000 2 C7_0 C -1.0524634349 0.3709335274 0.0673569080 C3 -0.1393062000 2 N2_0 N -0.9598899770 -0.3151412440 0.0663686568 N -0.4826460000 1 N1_0 N -1.1418609549 -0.0079732225 0.0873089694 N 0.6580224000 2 C4_0 C -1.1712033681 0.2703974894 0.0879949404 C3 -0.0094750000 2 C6_0 C -1.0987226107 0.4810610565 0.0740937776 C3 -0.1201610000 2 H7_0 H -1.0069894872 0.4168987573 0.0600644414 H 0.1201610000 0 O0_0 O -1.1947238658 -0.0423007612 0.1009480693 O1 -0.3770620000 2 O1_0 O -1.1030985263 -0.1162235781 0.0781321825 O1 -0.3770620000 2 C5_0 C -1.1587001197 0.4316160492 0.0840405301 C3 -0.1201610000 2 H4_0 H -1.2170443439 0.2286101836 0.0961834712 H 0.1201610000 0 H6_0 H -1.0879522835 0.6078774756 0.0720565868 H 0.1201610000 0 H5_0 H -1.1950055994 0.5183874984 0.0895652171 H 0.1201610000 0 C7_1 C -0.9489487812 0.2976425712 0.1802856122 C3 -0.1393062000 2 C2_1 C -0.9363992927 0.4630563607 0.1786864441 C3 0.4659746000 2 C6_1 C -0.9036216562 0.1849957139 0.1734953449 C3 -0.1201610000 2 H7_1 H -0.9949382861 0.2537606413 0.1865285737 H 0.1201610000 0 N0_1 N -0.9800622915 0.5773479569 0.1860579482 N -0.5066723000 2 C3_1 C -0.8745510156 0.5081678153 0.1680461071 C3 -0.3694294000 2 C5_1 C -0.8430124073 0.2308400274 0.1646010260 C3 -0.1201610000 2 H6_1 H -0.9155643875 0.0588671024 0.1751567070 H 0.1201610000 0 C8_1 C -1.0414255816 0.5668180016 0.1944444348 C3 0.4517458000 2 H0_1 H -0.9620392701 0.6911915390 0.1827576550 H 0.3325750000 0 N1_1 N -0.8559437676 0.6711640874 0.1630848528 N 0.6580224000 2 C4_1 C -0.8290740138 0.3913244509 0.1614439388 C3 -0.0094750000 2 H5_1 H -0.8074054615 0.1417521169 0.1597678959 H 0.1201610000 0 S0_1 S -1.0828676788 0.3964408460 0.2074815709 S2 -0.0456008000 3 C9_1 C -1.0799770507 0.7007774100 0.1948745524 C3 -0.4854364000 2 O0_1 O -0.8933279211 0.7817026804 0.1736860569 O1 -0.3770620000 2 O1_1 O -0.8030281553 0.7028506545 0.1487886039 O1 -0.3770620000 2 H4_1 H -0.7827607229 0.4308623449 0.1539689794 H 0.1201610000 0 C11_1 C -1.1510300494 0.5007904512 0.2124904038 C3 0.0995224000 2 C0_1 C -1.0584591221 0.8579466393 0.1888435267 C2 0.5043514000 1 C10_1 C -1.1420331607 0.6604126544 0.2046282208 C3 -0.1193350000 2 C1_1 C -1.2087329895 0.4140967547 0.2240737486 C4 -0.1639421000 3 N2_1 N -1.0400476288 0.9887310787 0.1848676291 N -0.4826460000 1 H8_1 H -1.1782641315 0.7488769437 0.2057839822 H 0.1201610000 0 H1_1 H -1.2473124199 0.4972927178 0.2217989568 H 0.0677642000 0 H2_1 H -1.2170303895 0.3169073604 0.1971138790 H 0.0677642000 0 H3_1 H -1.2082262505 0.3622695816 0.2620220032 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_448 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.1997237044 _cell_length_b 3.9261115537 _cell_length_c 31.1452818850 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.3564905367 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1768342085 0.6648954231 -0.0850493197 S2 -0.0456008000 3 C8_0 C 0.1662198388 0.7851633975 -0.0337600764 C3 0.4517458000 2 C11_0 C 0.2185118576 0.8110849730 -0.0785979789 C3 0.0995224000 2 N0_0 N 0.1357513225 0.7364512484 -0.0139493646 N -0.5066723000 2 C9_0 C 0.1941979593 0.9414000008 -0.0127657253 C3 -0.4854364000 2 C1_0 C 0.2436000073 0.7700133789 -0.1133760404 C4 -0.1639421000 3 C10_0 C 0.2236625607 0.9513468570 -0.0387810890 C3 -0.1193350000 2 C2_0 C 0.1057891842 0.5882447707 -0.0273734459 C3 0.4659746000 2 H0_0 H 0.1345441147 0.8152183596 0.0178247009 H 0.3325750000 0 C0_0 C 0.1921529058 1.0786912989 0.0288613886 C2 0.5043514000 1 H1_0 H 0.2498090736 0.5003507506 -0.1182306157 H 0.0677642000 0 H2_0 H 0.2672888721 0.9035297776 -0.1043189214 H 0.0677642000 0 H3_0 H 0.2336607156 0.8701774415 -0.1441006047 H 0.0677642000 0 H8_0 H 0.2479949471 1.0588428158 -0.0283301880 H 0.1201610000 0 C3_0 C 0.0780263455 0.5631082524 0.0016885179 C3 -0.3694294000 2 C7_0 C 0.1000926155 0.4564791327 -0.0692247883 C3 -0.1393062000 2 N2_0 N 0.1896830337 1.1987029540 0.0631056175 N -0.4826460000 1 N1_0 N 0.0793041723 0.7084603358 0.0438861762 N 0.6580224000 2 C4_0 C 0.0473851367 0.4014903290 -0.0109174187 C3 -0.0094750000 2 C6_0 C 0.0696191414 0.3009903167 -0.0811219455 C3 -0.1201610000 2 H7_0 H 0.1197747663 0.4779684857 -0.0931126706 H 0.1201610000 0 O0_0 O 0.1066273389 0.8449505722 0.0580124465 O1 -0.3770620000 2 O1_0 O 0.0530637638 0.7024199395 0.0658963595 O1 -0.3770620000 2 C5_0 C 0.0430994520 0.2689094476 -0.0517101995 C3 -0.1201610000 2 H4_0 H 0.0274610639 0.3843001980 0.0126965838 H 0.1201610000 0 H6_0 H 0.0666445501 0.2020152425 -0.1137398871 H 0.1201610000 0 H5_0 H 0.0193412236 0.1416848402 -0.0608213879 H 0.1201610000 0 O1_1 O 0.1475309118 0.5004888448 -0.1884706100 O1 -0.3770620000 2 N1_1 N 0.1736633059 0.3494397484 -0.2022401495 N 0.6580224000 2 O0_1 O 0.1992179372 0.2985246067 -0.1784306288 O1 -0.3770620000 2 C3_1 C 0.1741225065 0.2390290275 -0.2461124976 C3 -0.3694294000 2 C2_1 C 0.1464606477 0.3033646371 -0.2760771190 C3 0.4659746000 2 C4_1 C 0.2037801141 0.0702938720 -0.2591915468 C3 -0.0094750000 2 N0_1 N 0.1178603056 0.4688294854 -0.2627522093 N -0.5066723000 2 C7_1 C 0.1507828257 0.1894969132 -0.3187097073 C3 -0.1393062000 2 C5_1 C 0.2070358188 -0.0364611736 -0.3011027673 C3 -0.1201610000 2 H4_1 H 0.2238582614 0.0265655446 -0.2351099394 H 0.1201610000 0 C8_1 C 0.0883041380 0.5656228820 -0.2838181071 C3 0.4517458000 2 H0_1 H 0.1198008161 0.5260452233 -0.2302021479 H 0.3325750000 0 C6_1 C 0.1801849950 0.0239610752 -0.3309015464 C3 -0.1201610000 2 H7_1 H 0.1307940711 0.2315311915 -0.3429371299 H 0.1201610000 0 H5_1 H 0.2301423248 -0.1664193291 -0.3108372838 H 0.1201610000 0 S0_1 S 0.0772097779 0.4997025436 -0.3372208523 S2 -0.0456008000 3 C9_1 C 0.0619008009 0.7362843763 -0.2629524629 C3 -0.4854364000 2 H6_1 H 0.1822588163 -0.0592804854 -0.3641767735 H 0.1201610000 0 C11_1 C 0.0374804188 0.6900215644 -0.3319990987 C3 0.0995224000 2 C0_1 C 0.0640699353 0.8362322997 -0.2195018673 C2 0.5043514000 1 C10_1 C 0.0333762210 0.8039800185 -0.2909839656 C3 -0.1193350000 2 C1_1 C 0.0129539002 0.7187283962 -0.3690543503 C4 -0.1639421000 3 N2_1 N 0.0659977213 0.9245782763 -0.1835894527 N -0.4826460000 1 H8_1 H 0.0106929244 0.9402837647 -0.2813391436 H 0.1201610000 0 H1_1 H 0.0241788661 0.8585290182 -0.3958302310 H 0.0677642000 0 H2_1 H -0.0100991069 0.8504451475 -0.3585835777 H 0.0677642000 0 H3_1 H 0.0052987335 0.4676285453 -0.3813109759 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 38.8481629158 _cell_length_b 4.0162517498 _cell_length_c 15.2669916634 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.3947436527 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6564377062 0.6083779078 -0.4246036664 S2 -0.0456008000 3 C8_0 C -0.6423142194 0.4777961526 -0.5209243148 C3 0.4517458000 2 C11_0 C -0.6936512832 0.7933557385 -0.4809798988 C3 0.0995224000 2 N0_0 N -0.6131445362 0.2941343715 -0.5282312751 N -0.5066723000 2 C9_0 C -0.6655612211 0.5845869172 -0.5948337188 C3 -0.4854364000 2 C1_0 C -0.7200240317 0.9434792087 -0.4309470602 C4 -0.1639421000 3 C10_0 C -0.6944894039 0.7638312644 -0.5706044555 C3 -0.1193350000 2 C2_0 C -0.5875524379 0.1654453042 -0.4657313991 C3 0.4659746000 2 H0_0 H -0.6094266767 0.2238639099 -0.5915877268 H 0.3325750000 0 C0_0 C -0.6614504736 0.5029091762 -0.6822473593 C2 0.5043514000 1 H1_0 H -0.7079339776 1.1137320387 -0.3791380251 H 0.0677642000 0 H2_0 H -0.7337992668 0.7510066434 -0.3981360646 H 0.0677642000 0 H3_0 H -0.7394922840 1.0804307212 -0.4764668573 H 0.0677642000 0 H8_0 H -0.7149691663 0.8687436776 -0.6189617025 H 0.1201610000 0 C3_0 C -0.5600964015 -0.0318349081 -0.4927528520 C3 -0.3694294000 2 C7_0 C -0.5864424189 0.2157121978 -0.3739374125 C3 -0.1393062000 2 N2_0 N -0.6582655160 0.4257093367 -0.7546285677 N -0.4826460000 1 N1_0 N -0.5597674916 -0.1301049431 -0.5829811884 N 0.6580224000 2 C4_0 C -0.5327442973 -0.1515646249 -0.4302220629 C3 -0.0094750000 2 C6_0 C -0.5595478032 0.0909548327 -0.3133216978 C3 -0.1201610000 2 H7_0 H -0.6068946071 0.3545130997 -0.3486598234 H 0.1201610000 0 O0_0 O -0.5830896126 -0.0209141453 -0.6429595101 O1 -0.3770620000 2 O1_0 O -0.5368476780 -0.3256866026 -0.6009287774 O1 -0.3770620000 2 C5_0 C -0.5321761823 -0.0890612005 -0.3411355289 C3 -0.1201610000 2 H4_0 H -0.5125261419 -0.2996672198 -0.4536389530 H 0.1201610000 0 H6_0 H -0.5600272030 0.1340075836 -0.2431211735 H 0.1201610000 0 H5_0 H -0.5110709095 -0.1852758581 -0.2930929103 H 0.1201610000 0 H8_1 H -0.7596148386 0.5516307904 -0.5746360103 H 0.1201610000 0 C10_1 C -0.7846488393 0.4456603920 -0.6018629969 C3 -0.1193350000 2 C9_1 C -0.8141821670 0.4483582993 -0.5561212403 C3 -0.4854364000 2 C11_1 C -0.7909356619 0.2996457360 -0.6836141776 C3 0.0995224000 2 C0_1 C -0.8148949795 0.5913169383 -0.4721567702 C2 0.5043514000 1 C8_1 C -0.8433623948 0.2949392892 -0.6048738736 C3 0.4517458000 2 S0_1 S -0.8337636114 0.1622710448 -0.7062987295 S2 -0.0456008000 3 C1_1 C -0.7666710205 0.2561107713 -0.7499624410 C4 -0.1639421000 3 N2_1 N -0.8161016459 0.7141020504 -0.4030104511 N -0.4826460000 1 N0_1 N -0.8739330614 0.2531784989 -0.5713283478 N -0.5066723000 2 H1_1 H -0.7637182970 -0.0072679979 -0.7669063681 H 0.0677642000 0 H2_1 H -0.7409568201 0.3559333810 -0.7233106230 H 0.0677642000 0 H3_1 H -0.7763498401 0.3870243062 -0.8119120580 H 0.0677642000 0 C2_1 C -0.9046898861 0.1035275757 -0.6052204465 C3 0.4659746000 2 H0_1 H -0.8741365894 0.3289939670 -0.5063995104 H 0.3325750000 0 C3_1 C -0.9313645978 0.0581010476 -0.5503678546 C3 -0.3694294000 2 C7_1 C -0.9120238842 -0.0116851831 -0.6934738855 C3 -0.1393062000 2 N1_1 N -0.9283027836 0.1813445696 -0.4611949153 N 0.6580224000 2 C4_1 C -0.9625482561 -0.1055001242 -0.5832784303 C3 -0.0094750000 2 C6_1 C -0.9430234210 -0.1707112851 -0.7246336878 C3 -0.1201610000 2 H7_1 H -0.8936005629 0.0304042015 -0.7395502965 H 0.1201610000 0 O0_1 O -0.9526524954 0.1348366528 -0.4175979059 O1 -0.3770620000 2 O1_1 O -0.9011719457 0.3392879280 -0.4286899636 O1 -0.3770620000 2 C5_1 C -0.9684504849 -0.2215210054 -0.6693061133 C3 -0.1201610000 2 H4_1 H -0.9820140560 -0.1369002984 -0.5395764179 H 0.1201610000 0 H6_1 H -0.9474255390 -0.2557624352 -0.7931969157 H 0.1201610000 0 H5_1 H -0.9927509491 -0.3480739966 -0.6935612627 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_450 _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 8.2121918267 _cell_length_b 12.8306718795 _cell_length_c 22.6542349392 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4491963032 0.6891659103 0.4748083745 S2 -0.0456008000 3 C8_0 C 0.5937432851 0.6272114772 0.4318516390 C3 0.4517458000 2 C11_0 C 0.5514699855 0.6610025723 0.5401646034 C3 0.0995224000 2 N0_0 N 0.5970966710 0.6241919178 0.3712044529 N -0.5066723000 2 C9_0 C 0.7178042654 0.5875315550 0.4677478707 C3 -0.4854364000 2 C1_0 C 0.4819114653 0.6945089747 0.5979053432 C4 -0.1639421000 3 C10_0 C 0.6925445803 0.6078535137 0.5291774674 C3 -0.1193350000 2 C2_0 C 0.4709669876 0.6215214466 0.3314518395 C3 0.4659746000 2 H0_0 H 0.7089962208 0.6221878635 0.3502788213 H 0.3325750000 0 C0_0 C 0.8475951280 0.5303261936 0.4431830165 C2 0.5043514000 1 H1_0 H 0.4654598759 0.7795238651 0.5995498964 H 0.0677642000 0 H2_0 H 0.5658840290 0.6727928983 0.6335145600 H 0.0677642000 0 H3_0 H 0.3627939535 0.6579120033 0.6060888655 H 0.0677642000 0 H8_0 H 0.7776405940 0.5834479209 0.5633255512 H 0.1201610000 0 C3_0 C 0.5022722334 0.6258077600 0.2692932608 C3 -0.3694294000 2 C7_0 C 0.3070731107 0.6120608600 0.3491948399 C3 -0.1393062000 2 N2_0 N 0.9509688442 0.4821222565 0.4202350237 N -0.4826460000 1 N1_0 N 0.6640379898 0.6335463075 0.2454668048 N 0.6580224000 2 C4_0 C 0.3736041860 0.6219269421 0.2284741901 C3 -0.0094750000 2 C6_0 C 0.1819907135 0.6093983056 0.3083282840 C3 -0.1201610000 2 H7_0 H 0.2783992146 0.6039621197 0.3958515533 H 0.1201610000 0 O0_0 O 0.7851329299 0.6329499324 0.2803441625 O1 -0.3770620000 2 O1_0 O 0.6827189702 0.6400185418 0.1912404038 O1 -0.3770620000 2 C5_0 C 0.2141446385 0.6152724379 0.2475794821 C3 -0.1201610000 2 H4_0 H 0.4045742225 0.6231463397 0.1817926808 H 0.1201610000 0 H6_0 H 0.0573067369 0.6003599592 0.3237750971 H 0.1201610000 0 H5_0 H 0.1140762521 0.6132131781 0.2160838228 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_451 _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 7.2389936055 _cell_length_b 40.8191009407 _cell_length_c 3.9689065283 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3031331193 0.9118883345 0.2650789977 S2 -0.0456008000 3 C8_0 C 0.5198243259 0.9018211324 0.4149640587 C3 0.4517458000 2 C11_0 C 0.3226054154 0.9523355589 0.3971652930 C3 0.0995224000 2 N0_0 N 0.6071689667 0.8721371673 0.3919337039 N -0.5066723000 2 C9_0 C 0.6021902215 0.9290806257 0.5701516717 C3 -0.4854364000 2 C1_0 C 0.1717870737 0.9763506299 0.3321396406 C4 -0.1639421000 3 C10_0 C 0.4880414801 0.9575533465 0.5550166617 C3 -0.1193350000 2 C2_0 C 0.5551617665 0.8428774464 0.2518333420 C3 0.4659746000 2 H0_0 H 0.7387075219 0.8706320103 0.4950064918 H 0.3325750000 0 C0_0 C 0.7749810202 0.9274642376 0.7316454746 C2 0.5043514000 1 H1_0 H 0.1547610810 0.9810875793 0.0614640971 H 0.0677642000 0 H2_0 H 0.2033587708 0.9996208524 0.4583978034 H 0.0677642000 0 H3_0 H 0.0387164088 0.9673371220 0.4262375462 H 0.0677642000 0 H8_0 H 0.5275820432 0.9810440984 0.6623049617 H 0.1201610000 0 C3_0 C 0.6770251374 0.8151831167 0.2691780402 C3 -0.3694294000 2 C7_0 C 0.3841295151 0.8379778753 0.0874086632 C3 -0.1393062000 2 N2_0 N 0.9174094890 0.9255822289 0.8707515169 N -0.4826460000 1 N1_0 N 0.8521089074 0.8161750366 0.4384452397 N 0.6580224000 2 C4_0 C 0.6268284644 0.7850738328 0.1243190564 C3 -0.0094750000 2 C6_0 C 0.3387680709 0.8082299774 -0.0588371255 C3 -0.1201610000 2 H7_0 H 0.2845363007 0.8578449989 0.0706105084 H 0.1201610000 0 O0_0 O 0.9078157962 0.8428320467 0.5677073165 O1 -0.3770620000 2 O1_0 O 0.9464890812 0.7906520200 0.4583517689 O1 -0.3770620000 2 C5_0 C 0.4611341073 0.7815500148 -0.0439210108 C3 -0.1201610000 2 H4_0 H 0.7227269680 0.7647608366 0.1497371064 H 0.1201610000 0 H6_0 H 0.2065907723 0.8058601065 -0.1884997519 H 0.1201610000 0 H5_0 H 0.4278424821 0.7583715074 -0.1653448048 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_452 _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 3.9680283584 _cell_length_b 7.2400623445 _cell_length_c 40.9707414865 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.1771139759 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2525557282 0.4533214632 -0.1285891241 S2 -0.0456008000 3 C8_0 C -0.4111318234 0.2365673346 -0.1387070711 C3 0.4517458000 2 C11_0 C -0.3478328502 0.4336969380 -0.0881571150 C3 0.0995224000 2 N0_0 N -0.4146634091 0.1493240631 -0.1684089253 N -0.5066723000 2 C9_0 C -0.5414252350 0.1540711365 -0.1114753530 C3 -0.4854364000 2 C1_0 C -0.2612948166 0.5845541500 -0.0641223998 C4 -0.1639421000 3 C10_0 C -0.5005361559 0.2681436777 -0.0829784593 C3 -0.1193350000 2 C2_0 C -0.3010895507 0.2016741768 -0.1976339598 C3 0.4659746000 2 H0_0 H -0.5188523966 0.0177551143 -0.1699664869 H 0.3325750000 0 C0_0 C -0.7043550765 -0.0187259071 -0.1131333475 C2 0.5043514000 1 H1_0 H -0.3647441440 0.7174310240 -0.0731249665 H 0.0677642000 0 H2_0 H 0.0137582861 0.6021018249 -0.0593925004 H 0.0677642000 0 H3_0 H -0.3655543333 0.5526964476 -0.0408391864 H 0.0677642000 0 H8_0 H -0.5863765607 0.2284709380 -0.0595044090 H 0.1201610000 0 C3_0 C -0.3436386894 0.0802393961 -0.2253996323 C3 -0.3694294000 2 C7_0 C -0.1411647009 0.3728077699 -0.2024185989 C3 -0.1393062000 2 N2_0 N -0.8453092560 -0.1611118032 -0.1150321856 N -0.4826460000 1 N1_0 N -0.5136134142 -0.0944672035 -0.2245532827 N 0.6580224000 2 C4_0 C -0.2250860236 0.1306287039 -0.2554365982 C3 -0.0094750000 2 C6_0 C -0.0213281101 0.4184821795 -0.2320983309 C3 -0.1201610000 2 H7_0 H -0.1067613878 0.4721989684 -0.1825084926 H 0.1201610000 0 O0_0 O -0.5589739941 -0.1878309110 -0.2501845828 O1 -0.3770620000 2 O1_0 O -0.6179646007 -0.1506918240 -0.1979083690 O1 -0.3770620000 2 C5_0 C -0.0595603267 0.2963096511 -0.2588247090 C3 -0.1201610000 2 H4_0 H -0.2688141676 0.0350795678 -0.2758126474 H 0.1201610000 0 H6_0 H 0.1059850740 0.5507619488 -0.2343840996 H 0.1201610000 0 H5_0 H 0.0420534695 0.3296316936 -0.2819255096 H 0.1201610000 0 H8_1 H -0.0503749032 0.2840085886 -0.0216679479 H 0.1201610000 0 C10_1 C 0.0789080949 0.2448732419 0.0018499086 C3 -0.1193350000 2 C9_1 C 0.0901322747 0.3593920577 0.0302804539 C3 -0.4854364000 2 C11_1 C 0.2419004133 0.0795828888 0.0071448606 C3 0.0995224000 2 C0_1 C -0.0701875846 0.5320882835 0.0318589227 C2 0.5043514000 1 C8_1 C 0.2709308422 0.2774829563 0.0575863368 C3 0.4517458000 2 S0_1 S 0.4117214562 0.0606957518 0.0476215030 S2 -0.0456008000 3 C1_1 C 0.2847917043 -0.0714217540 -0.0168328281 C4 -0.1639421000 3 N2_1 N -0.2077314202 0.6744419134 0.0337541497 N -0.4826460000 1 N0_1 N 0.3214575196 0.3653978634 0.0872304463 N -0.5066723000 2 H1_1 H 0.1992231572 -0.2044170483 -0.0077822033 H 0.0677642000 0 H2_1 H 0.5511519630 -0.0884075981 -0.0215601325 H 0.0677642000 0 H3_1 H 0.1368128945 -0.0401003389 -0.0401235711 H 0.0677642000 0 C2_1 C 0.4885159583 0.3140568771 0.1165593529 C3 0.4659746000 2 H0_1 H 0.2198292529 0.4970111992 0.0886332431 H 0.3325750000 0 C3_1 C 0.4966701052 0.4366706776 0.1441553176 C3 -0.3694294000 2 C7_1 C 0.6575273089 0.1431589097 0.1216254099 C3 -0.1393062000 2 N1_1 N 0.3277605204 0.6120248680 0.1429622107 N 0.6580224000 2 C4_1 C 0.6682600473 0.3869993962 0.1743674959 C3 -0.0094750000 2 C6_1 C 0.8304464232 0.0983989766 0.1514652661 C3 -0.1201610000 2 H7_1 H 0.6565463017 0.0431730163 0.1018192221 H 0.1201610000 0 O0_1 O 0.1730156372 0.6668802538 0.1162689676 O1 -0.3770620000 2 O1_1 O 0.3334418122 0.7076969065 0.1683612183 O1 -0.3770620000 2 C5_1 C 0.8391473110 0.2212139274 0.1780849494 C3 -0.1201610000 2 H4_1 H 0.6616774121 0.4835204715 0.1945955550 H 0.1201610000 0 H6_1 H 0.9624460713 -0.0336971923 0.1539529631 H 0.1201610000 0 H5_1 H 0.9804516018 0.1881084719 0.2013705100 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_453 _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 14.9685181707 _cell_length_b 3.9111067812 _cell_length_c 40.6725597402 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2081177651 0.9541013549 0.1926046152 S2 -0.0456008000 3 C8_0 C -0.1008224320 1.0758527937 0.1824382906 C3 0.4517458000 2 C11_0 C -0.1977803168 1.1030867624 0.2326928737 C3 0.0995224000 2 N0_0 N -0.0570893125 1.0246607474 0.1532078978 N -0.5066723000 2 C9_0 C -0.0592705108 1.2348808375 0.2093591289 C3 -0.4854364000 2 C1_0 C -0.2723635578 1.0629134172 0.2566306451 C4 -0.1639421000 3 C10_0 C -0.1155452590 1.2473212574 0.2376333260 C3 -0.1193350000 2 C2_0 C -0.0829122125 0.8740805782 0.1243981209 C3 0.4659746000 2 H0_0 H 0.0092065793 1.1019112272 0.1522281964 H 0.3325750000 0 C0_0 C 0.0281112470 1.3662360901 0.2075970452 C2 0.5043514000 1 H1_0 H -0.3339053308 1.1806691096 0.2472039560 H 0.0677642000 0 H2_0 H -0.2543956542 1.1846987673 0.2800324115 H 0.0677642000 0 H3_0 H -0.2865564158 0.7919441351 0.2614414745 H 0.0677642000 0 H8_0 H -0.0952633316 1.3618243179 0.2608234564 H 0.1201610000 0 C3_0 C -0.0197333087 0.8337054068 0.0981228799 C3 -0.3694294000 2 C7_0 C -0.1705106917 0.7525378260 0.1186098461 C3 -0.1393062000 2 N2_0 N 0.1006360232 1.4763336540 0.2051914669 N -0.4826460000 1 N1_0 N 0.0701737656 0.9573702183 0.0999637294 N 0.6580224000 2 C4_0 C -0.0447340294 0.6738264843 0.0685491901 C3 -0.0094750000 2 C6_0 C -0.1935847475 0.5963997804 0.0893071587 C3 -0.1201610000 2 H7_0 H -0.2223433540 0.7857797544 0.1370619245 H 0.1201610000 0 O0_0 O 0.0960912316 1.1147727742 0.1255012616 O1 -0.3770620000 2 O1_0 O 0.1213866681 0.9115088543 0.0761034649 O1 -0.3770620000 2 C5_0 C -0.1305759285 0.5545097050 0.0639860630 C3 -0.1201610000 2 H4_0 H 0.0059968486 0.6480670785 0.0495725004 H 0.1201610000 0 H6_0 H -0.2618513793 0.5062081806 0.0860813266 H 0.1201610000 0 H5_0 H -0.1491275660 0.4297375708 0.0410506915 H 0.1201610000 0 H5_1 H -0.0532939870 0.8854508489 0.2957026564 H 0.1201610000 0 C5_1 C -0.0347421737 1.0194686817 0.3181431803 C3 -0.1201610000 2 C4_1 C 0.0510373441 1.1421552096 0.3221235930 C3 -0.0094750000 2 C6_1 C -0.0977662926 1.0708288843 0.3432805989 C3 -0.1201610000 2 C3_1 C 0.0762982628 1.3103619132 0.3512375468 C3 -0.3694294000 2 H4_1 H 0.1013630951 1.1129730361 0.3030623743 H 0.1201610000 0 C7_1 C -0.0743017391 1.2344986014 0.3721517896 C3 -0.1393062000 2 H6_1 H -0.1661866409 0.9813198592 0.3402266541 H 0.1201610000 0 N1_1 N 0.1658926356 1.4391637234 0.3525275816 N 0.6580224000 2 C2_1 C 0.0135802784 1.3547355406 0.3776173041 C3 0.4659746000 2 H7_1 H -0.1259910953 1.2743387604 0.3905293548 H 0.1201610000 0 O0_1 O 0.2161123357 1.3977960267 0.3283273988 O1 -0.3770620000 2 O1_1 O 0.1923595468 1.5966986384 0.3779799346 O1 -0.3770620000 2 N0_1 N 0.0398562397 1.5083880864 0.4062278669 N -0.5066723000 2 C8_1 C -0.0037881513 1.5634533629 0.4354153185 C3 0.4517458000 2 H0_1 H 0.1062288543 1.5842623409 0.4051053923 H 0.3325750000 0 S0_1 S -0.1113155166 1.4452424344 0.4456126500 S2 -0.0456008000 3 C9_1 C 0.0378717743 1.7236893915 0.4622481636 C3 -0.4854364000 2 C11_1 C -0.1011076234 1.5982399655 0.4855501954 C3 0.0995224000 2 C0_1 C 0.1252325082 1.8548879048 0.4603434808 C2 0.5043514000 1 C10_1 C -0.0185549441 1.7400969256 0.4904805372 C3 -0.1193350000 2 C1_1 C -0.1766971219 1.5674927548 0.5091711324 C4 -0.1639421000 3 N2_1 N 0.1976687976 1.9654345534 0.4577651433 N -0.4826460000 1 H8_1 H 0.0015524592 1.8593949699 0.5134800189 H 0.1201610000 0 H1_1 H -0.1586775470 1.6915723965 0.5324365061 H 0.0677642000 0 H2_1 H -0.1928053921 1.2987370088 0.5142830950 H 0.0677642000 0 H3_1 H -0.2370437521 1.6896933792 0.4992626480 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_454 _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 3.9165209387 _cell_length_b 7.2452992042 _cell_length_c 41.4321912828 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3928615647 0.0491989290 0.4123633493 S2 -0.0456008000 3 C8_0 C 0.5453680651 0.2656374367 0.4024913495 C3 0.4517458000 2 C11_0 C 0.5145088987 0.0713327744 0.4525246364 C3 0.0995224000 2 N0_0 N 0.5327369142 0.3509521090 0.3730015134 N -0.5066723000 2 C9_0 C 0.6924410557 0.3502178574 0.4296414383 C3 -0.4854364000 2 C1_0 C 0.4451823065 -0.0784350404 0.4762767607 C4 -0.1639421000 3 C10_0 C 0.6701310093 0.2376737752 0.4578231515 C3 -0.1193350000 2 C2_0 C 0.4080174784 0.2957141631 0.3436595313 C3 0.4659746000 2 H0_0 H 0.6368945925 0.4825364300 0.3716365066 H 0.3325750000 0 C0_0 C 0.8535805925 0.5235550089 0.4281803118 C2 0.5043514000 1 H1_0 H 0.5681372423 -0.0454173883 0.4993843921 H 0.0677642000 0 H2_0 H 0.5435453683 -0.2115400423 0.4677661472 H 0.0677642000 0 H3_0 H 0.1702149391 -0.0960779950 0.4804588840 H 0.0677642000 0 H8_0 H 0.7709033163 0.2789978099 0.4811878940 H 0.1201610000 0 C3_0 C 0.4356503926 0.4160568450 0.3162418884 C3 -0.3694294000 2 C7_0 C 0.2495647134 0.1229708255 0.3384598203 C3 -0.1393062000 2 N2_0 N 0.9922464509 0.6665310851 0.4263954569 N -0.4826460000 1 N1_0 N 0.5919952370 0.5948977468 0.3179503880 N 0.6580224000 2 C4_0 C 0.3155426726 0.3602550450 0.2857839187 C3 -0.0094750000 2 C6_0 C 0.1284600200 0.0719116249 0.3083553841 C3 -0.1201610000 2 H7_0 H 0.2201032160 0.0259678833 0.3582850368 H 0.1201610000 0 O0_0 O 0.7186025465 0.6503739905 0.3444243378 O1 -0.3770620000 2 O1_0 O 0.6033442964 0.6929091149 0.2932106113 O1 -0.3770620000 2 C5_0 C 0.1623975943 0.1902509865 0.2816968614 C3 -0.1201610000 2 H4_0 H 0.3506124662 0.4543858871 0.2656172900 H 0.1201610000 0 H6_0 H 0.0041464525 -0.0618158677 0.3056512653 H 0.1201610000 0 H5_0 H 0.0724259170 0.1495781921 0.2578960660 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_455 _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 7.2392026882 _cell_length_b 3.9711287922 _cell_length_c 40.8509785078 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6209662434 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2006336872 0.9746721367 0.5880646972 S2 -0.0456008000 3 C8_0 C 0.0155882076 1.1241834642 0.5982216306 C3 0.4517458000 2 C11_0 C -0.1791450260 1.1067946002 0.5476641076 C3 0.0995224000 2 N0_0 N 0.1012539744 1.1009681942 0.6279411679 N -0.5066723000 2 C9_0 C 0.0993704935 1.2791620876 0.5710152585 C3 -0.4854364000 2 C1_0 C -0.3289335664 1.0421505689 0.5236318979 C4 -0.1639421000 3 C10_0 C -0.0133886496 1.2642814556 0.5425176635 C3 -0.1193350000 2 C2_0 C 0.0473378586 0.9610844851 0.6571381258 C3 0.4659746000 2 H0_0 H 0.2326108178 1.2042303248 0.6295595070 H 0.3325750000 0 C0_0 C 0.2721226722 1.4404453332 0.5726647727 C2 0.5043514000 1 H1_0 H -0.3460567066 0.7716416531 0.5189173764 H 0.0677642000 0 H2_0 H -0.2961874086 1.1680155198 0.5003757229 H 0.0677642000 0 H3_0 H -0.4622987218 1.1368017460 0.5325999003 H 0.0677642000 0 H8_0 H 0.0273866554 1.3715332478 0.5190644509 H 0.1201610000 0 C3_0 C 0.1670622391 0.9792255270 0.6849580653 C3 -0.3694294000 2 C7_0 C -0.1239007882 0.7962851451 0.6618485747 C3 -0.1393062000 2 N2_0 N 0.4144683870 1.5795417323 0.5745159190 N -0.4826460000 1 N1_0 N 0.3415208979 1.1508953726 0.6841933026 N 0.6580224000 2 C4_0 C 0.1150950920 0.8333644993 0.7149649402 C3 -0.0094750000 2 C6_0 C -0.1712044291 0.6497015935 0.6915125341 C3 -0.1201610000 2 H7_0 H -0.2220853154 0.7793282179 0.6418959009 H 0.1201610000 0 O0_0 O 0.4330786433 1.1744548043 0.7098678773 O1 -0.3770620000 2 O1_0 O 0.3992930372 1.2787633461 0.6575679177 O1 -0.3770620000 2 C5_0 C -0.0506045950 0.6642616405 0.7182771144 C3 -0.1201610000 2 H4_0 H 0.2093716685 0.8591035932 0.7353852303 H 0.1201610000 0 H6_0 H -0.3035354469 0.5201039299 0.6937542347 H 0.1201610000 0 H5_0 H -0.0851671106 0.5418350059 0.7413648837 H 0.1201610000 0 H5_1 H -0.5614244016 0.6008803134 0.7581257739 H 0.1201610000 0 C5_1 C -0.5288285385 0.7191363336 0.7814295545 C3 -0.1201610000 2 C4_1 C -0.3630648133 0.8860137815 0.7851647710 C3 -0.0094750000 2 C6_1 C -0.6523876244 0.7019783692 0.8080446027 C3 -0.1201610000 2 C3_1 C -0.3142502718 1.0283513781 0.8153752710 C3 -0.3694294000 2 H4_1 H -0.2658496698 0.9118287667 0.7649535677 H 0.1201610000 0 C7_1 C -0.6084793767 0.8459383268 0.8378918146 C3 -0.1393062000 2 H6_1 H -0.7843957017 0.5723788105 0.8055494712 H 0.1201610000 0 N1_1 N -0.1387919753 1.1956874055 0.8165820686 N 0.6580224000 2 C2_1 C -0.4377411260 1.0100987376 0.8429581707 C3 0.4659746000 2 H7_1 H -0.7090543558 0.8277630431 0.8576951019 H 0.1201610000 0 O0_1 O -0.0421814115 1.2139437490 0.7912031934 O1 -0.3770620000 2 O1_1 O -0.0848007482 1.3248354957 0.8432610475 O1 -0.3770620000 2 N0_1 N -0.3873162764 1.1489629904 0.8722671642 N -0.5066723000 2 C8_1 C -0.4760935896 1.1710060970 0.9019070903 C3 0.4517458000 2 H0_1 H -0.2557024716 1.2520930825 0.8708539973 H 0.3325750000 0 S0_1 S -0.6931264312 1.0205415041 0.9118867918 S2 -0.0456008000 3 C9_1 C -0.3950346141 1.3258067261 0.9291898383 C3 -0.4854364000 2 C11_1 C -0.6755260347 1.1519570973 0.9523314982 C3 0.0995224000 2 C0_1 C -0.2222486468 1.4874383057 0.9276025684 C2 0.5043514000 1 C10_1 C -0.5104098676 1.3099038122 0.9576119441 C3 -0.1193350000 2 C1_1 C -0.8273459042 1.0864455309 0.9762926960 C4 -0.1639421000 3 N2_1 N -0.0797607995 1.6264667664 0.9257000226 N -0.4826460000 1 H8_1 H -0.4720056277 1.4167610710 0.9811146107 H 0.1201610000 0 H1_1 H -0.9600459962 1.1806576220 0.9672888726 H 0.0677642000 0 H2_1 H -0.7967265000 1.2121713953 0.9995726400 H 0.0677642000 0 H3_1 H -0.8445611209 0.8158235843 0.9809715326 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_456 _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 23.5572682267 _cell_length_b 7.0810036696 _cell_length_c 28.7194483207 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3651709057 0.7323755350 0.9731132370 S2 -0.0456008000 3 C8_0 C -0.3539537431 0.6735650475 1.0306260416 C3 0.4517458000 2 C11_0 C -0.4381626153 0.7484927201 0.9802401595 C3 0.0995224000 2 N0_0 N -0.3028440923 0.6360786405 1.0514823132 N -0.5066723000 2 C9_0 C -0.4060410137 0.6644299930 1.0543966941 C3 -0.4854364000 2 C1_0 C -0.4744987352 0.8003238571 0.9396215442 C4 -0.1639421000 3 C10_0 C -0.4534189410 0.7077194087 1.0251261807 C3 -0.1193350000 2 C2_0 C -0.2480717661 0.6573157720 1.0361878493 C3 0.4659746000 2 H0_0 H -0.3039730483 0.5827808283 1.0851191072 H 0.3325750000 0 C0_0 C -0.4106467667 0.6136248952 1.1017259694 C2 0.5043514000 1 H1_0 H -0.4581013215 0.9255341385 0.9213778433 H 0.0677642000 0 H2_0 H -0.5175677764 0.8328088952 0.9516650549 H 0.0677642000 0 H3_0 H -0.4771729824 0.6836040579 0.9144299444 H 0.0677642000 0 H8_0 H -0.4969126256 0.7076912824 1.0379850132 H 0.1201610000 0 C3_0 C -0.2015519324 0.6118272489 1.0664356920 C3 -0.3694294000 2 C7_0 C -0.2338885646 0.7249043642 0.9913987019 C3 -0.1393062000 2 N2_0 N -0.4145897356 0.5688544993 1.1408914483 N -0.4826460000 1 N1_0 N -0.2093838214 0.5284153459 1.1113232696 N 0.6580224000 2 C4_0 C -0.1450483602 0.6421793215 1.0524028748 C3 -0.0094750000 2 C6_0 C -0.1780426221 0.7496942481 0.9779435682 C3 -0.1201610000 2 H7_0 H -0.2669459536 0.7592931485 0.9664360077 H 0.1201610000 0 O0_0 O -0.1669208177 0.4835654462 1.1347797714 O1 -0.3770620000 2 O1_0 O -0.2593295905 0.4972225925 1.1262094600 O1 -0.3770620000 2 C5_0 C -0.1331062699 0.7109205582 1.0085738691 C3 -0.1201610000 2 H4_0 H -0.1118033742 0.6074432997 1.0772240434 H 0.1201610000 0 H6_0 H -0.1691547512 0.8002507543 0.9429640867 H 0.1201610000 0 H5_0 H -0.0895865877 0.7342142310 0.9972769517 H 0.1201610000 0 O1_1 O -0.3146931107 0.9925647077 0.8853715754 O1 -0.3770620000 2 N1_1 N -0.2709732513 0.9533790833 0.8630476244 N 0.6580224000 2 O0_1 O -0.2220631611 0.9664918881 0.8814399974 O1 -0.3770620000 2 C3_1 C -0.2757508408 0.8946380912 0.8154171341 C3 -0.3694294000 2 C2_1 C -0.2274103608 0.8525460714 0.7868569323 C3 0.4659746000 2 C4_1 C -0.3311057691 0.8849265820 0.7971872923 C3 -0.0094750000 2 N0_1 N -0.1735988072 0.8649025764 0.8048926228 N -0.5066723000 2 C7_1 C -0.2386493267 0.7971764746 0.7405350159 C3 -0.1393062000 2 C5_1 C -0.3401413774 0.8350724394 0.7513556506 C3 -0.1201610000 2 H4_1 H -0.3659301435 0.9203697624 0.8204505468 H 0.1201610000 0 C8_1 C -0.1214761731 0.8391448222 0.7845975623 C3 0.4517458000 2 H0_1 H -0.1744332195 0.8991941890 0.8399594338 H 0.3325750000 0 C6_1 C -0.2933584036 0.7888031355 0.7232510716 C3 -0.1201610000 2 H7_1 H -0.2039685689 0.7564446829 0.7176960885 H 0.1201610000 0 H5_1 H -0.3827541353 0.8320900724 0.7367487399 H 0.1201610000 0 S0_1 S -0.1070622013 0.8332456140 0.7256747149 S2 -0.0456008000 3 C9_1 C -0.0708193294 0.8217462839 0.8100912155 C3 -0.4854364000 2 H6_1 H -0.3000664112 0.7432136451 0.6875014403 H 0.1201610000 0 C11_1 C -0.0345464782 0.8067772778 0.7344407145 C3 0.0995224000 2 C0_1 C -0.0691540801 0.8209094738 0.8591484152 C2 0.5043514000 1 C10_1 C -0.0218464843 0.8040556850 0.7809166447 C3 -0.1193350000 2 C1_1 C 0.0038226497 0.7908602485 0.6933011112 C4 -0.1639421000 3 N2_1 N -0.0678615527 0.8200143491 0.8999501590 N -0.4826460000 1 H8_1 H 0.0209545297 0.7923853893 0.7949347734 H 0.1201610000 0 H1_1 H 0.0462407310 0.7469106964 0.7046919428 H 0.0677642000 0 H2_1 H 0.0078438589 0.9262085388 0.6747475889 H 0.0677642000 0 H3_1 H -0.0121116792 0.6852147720 0.6684939984 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_457 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 50.4564417959 _cell_length_b 3.8776521136 _cell_length_c 29.9576124417 _cell_angle_alpha 90.0000000000 _cell_angle_beta 125.8053640023 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1768122997 1.1809638248 -0.8411517073 S2 -0.0456008000 3 C8_0 C -0.1677774629 1.3209362406 -0.8855368664 C3 0.4517458000 2 C11_0 C -0.2177767279 1.2946022259 -0.8862885478 C3 0.0995224000 2 N0_0 N -0.1381552796 1.3140126046 -0.8777300868 N -0.5066723000 2 C9_0 C -0.1959009029 1.4554524470 -0.9336863094 C3 -0.4854364000 2 C1_0 C -0.2413602668 1.2300874655 -0.8725974396 C4 -0.1639421000 3 C10_0 C -0.2239799991 1.4372257897 -0.9332759536 C3 -0.1193350000 2 C2_0 C -0.1079195974 1.2005298256 -0.8352140386 C3 0.4659746000 2 H0_0 H -0.1375020257 1.4178229537 -0.9090496302 H 0.3325750000 0 C0_0 C -0.1954136588 1.6013990197 -0.9761967420 C2 0.5043514000 1 H1_0 H -0.2325188548 1.3370535958 -0.8321664761 H 0.0677642000 0 H2_0 H -0.2453571625 0.9525906937 -0.8717471789 H 0.0677642000 0 H3_0 H -0.2649086029 1.3487178673 -0.9042564482 H 0.0677642000 0 H8_0 H -0.2480633270 1.5279459823 -0.9667249486 H 0.1201610000 0 C3_0 C -0.0804612650 1.2497064919 -0.8373157971 C3 -0.3694294000 2 C7_0 C -0.1017296015 1.0359633902 -0.7878191261 C3 -0.1393062000 2 N2_0 N -0.1945842603 1.7291028110 -1.0108096772 N -0.4826460000 1 N1_0 N -0.0828355976 1.4313531122 -0.8812383145 N 0.6580224000 2 C4_0 C -0.0492880911 1.1297587441 -0.7944748860 C3 -0.0094750000 2 C6_0 C -0.0708142627 0.9206291927 -0.7460363349 C3 -0.1201610000 2 H7_0 H -0.1215374453 0.9948946806 -0.7837076268 H 0.1201610000 0 O0_0 O -0.1106097495 1.5259883464 -0.9227911726 O1 -0.3770620000 2 O1_0 O -0.0573706417 1.4984989352 -0.8774158697 O1 -0.3770620000 2 C5_0 C -0.0443614821 0.9636734042 -0.7494327048 C3 -0.1201610000 2 H4_0 H -0.0294595302 1.1728520421 -0.7984322043 H 0.1201610000 0 H6_0 H -0.0672417686 0.7926894151 -0.7104376543 H 0.1201610000 0 H5_0 H -0.0202568581 0.8660605438 -0.7169305606 H 0.1201610000 0 O1_1 O -0.1940192281 0.7760767252 -0.7668704052 O1 -0.3770620000 2 N1_1 N -0.1686771204 0.8334879026 -0.7199095247 N 0.6580224000 2 O0_1 O -0.1408275692 0.7429005347 -0.7067951140 O1 -0.3770620000 2 C3_1 C -0.1713362568 1.0012616005 -0.6800532152 C3 -0.3694294000 2 C2_1 C -0.1439967165 1.0447175359 -0.6236031655 C3 0.4659746000 2 C4_1 C -0.2027289208 1.1117665148 -0.6983928362 C3 -0.0094750000 2 N0_1 N -0.1136093074 0.9362523289 -0.6065315730 N -0.5066723000 2 C7_1 C -0.1505118005 1.1977489036 -0.5880975480 C3 -0.1393062000 2 C5_1 C -0.2080486350 1.2617208440 -0.6625283521 C3 -0.1201610000 2 H4_1 H -0.2224674603 1.0740836251 -0.7416120993 H 0.1201610000 0 C8_1 C -0.0841834329 0.9256577147 -0.5556334173 C3 0.4517458000 2 H0_1 H -0.1139937384 0.8390996837 -0.6392152207 H 0.3325750000 0 C6_1 C -0.1816520054 1.3025402927 -0.6069661924 C3 -0.1201610000 2 H7_1 H -0.1308869501 1.2351096328 -0.5447545242 H 0.1201610000 0 H5_1 H -0.2324828795 1.3444615457 -0.6770586796 H 0.1201610000 0 S0_1 S -0.0757626333 1.0626260779 -0.4936554150 S2 -0.0456008000 3 C9_1 C -0.0558425004 0.7921226796 -0.5477147403 C3 -0.4854364000 2 H6_1 H -0.1854870777 1.4123673308 -0.5776871217 H 0.1201610000 0 C11_1 C -0.0347615159 0.9489905989 -0.4572459328 C3 0.0995224000 2 C0_1 C -0.0557843891 0.6510789530 -0.5910057168 C2 0.5043514000 1 C10_1 C -0.0281127690 0.8083090440 -0.4915560752 C3 -0.1193350000 2 C1_1 C -0.0118637720 1.0091626537 -0.3968446963 C4 -0.1639421000 3 N2_1 N -0.0562532410 0.5297642006 -0.6273031377 N -0.4826460000 1 H8_1 H -0.0039133296 0.7182097796 -0.4769994843 H 0.1201610000 0 H1_1 H 0.0118307657 0.8908447180 -0.3812208302 H 0.0677642000 0 H2_1 H -0.0079131701 1.2856971283 -0.3871543338 H 0.0677642000 0 H3_1 H -0.0214116072 0.8972480713 -0.3752125861 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_458 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.7663104948 _cell_length_b 3.9385820025 _cell_length_c 29.7065727490 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.3068091970 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8191626060 0.3194570303 0.5797447715 S2 -0.0456008000 3 C8_0 C -0.7989024774 0.1977380282 0.5288743825 C3 0.4517458000 2 C11_0 C -0.8988344197 0.1556832717 0.5626356997 C3 0.0995224000 2 N0_0 N -0.7410732019 0.2591943434 0.5155930502 N -0.5066723000 2 C9_0 C -0.8522142355 0.0270821814 0.5001142428 C3 -0.4854364000 2 C1_0 C -0.9468958537 0.1918274568 0.5926615789 C4 -0.1639421000 3 C10_0 C -0.9083032516 0.0053783345 0.5200924902 C3 -0.1193350000 2 C2_0 C -0.6836488827 0.4182591598 0.5372306177 C3 0.4659746000 2 H0_0 H -0.7390518729 0.1807188618 0.4825594764 H 0.3325750000 0 C0_0 C -0.8493929596 -0.1059835019 0.4566505362 C2 0.5043514000 1 H1_0 H -0.9585208476 0.4596100999 0.5974027606 H 0.0677642000 0 H2_0 H -0.9272481953 0.0843277986 0.6271509809 H 0.0677642000 0 H3_0 H -0.9930978860 0.0598460888 0.5767934634 H 0.0677642000 0 H8_0 H -0.9535304466 -0.1260831446 0.5034380683 H 0.1201610000 0 C3_0 C -0.6314222207 0.4595661848 0.5133345151 C3 -0.3694294000 2 C7_0 C -0.6721360377 0.5472043215 0.5827857853 C3 -0.1393062000 2 N2_0 N -0.8461850849 -0.2178355049 0.4206671239 N -0.4826460000 1 N1_0 N -0.6355307542 0.3316409277 0.4675349766 N 0.6580224000 2 C4_0 C -0.5721462225 0.6223589494 0.5348760379 C3 -0.0094750000 2 C6_0 C -0.6132937999 0.7068944300 0.6033358657 C3 -0.1201610000 2 H7_0 H -0.7095234991 0.5192273309 0.6028211185 H 0.1201610000 0 O0_0 O -0.6869569371 0.1728289949 0.4467484238 O1 -0.3770620000 2 O1_0 O -0.5879824699 0.3751703389 0.4490277490 O1 -0.3770620000 2 C5_0 C -0.5626588194 0.7443382319 0.5794684162 C3 -0.1201610000 2 H4_0 H -0.5337983333 0.6486602716 0.5156783389 H 0.1201610000 0 H6_0 H -0.6068703747 0.8054493288 0.6383651515 H 0.1201610000 0 H5_0 H -0.5162762480 0.8682306933 0.5956172614 H 0.1201610000 0 N2_1 N -0.8472984632 0.6794914558 0.6731735108 N -0.4826460000 1 C0_1 C -0.8513155284 0.8177319350 0.7073668120 C2 0.5043514000 1 C9_1 C -0.8547013896 0.9771205888 0.7491474448 C3 -0.4854364000 2 C8_1 C -0.8000287461 1.1393656742 0.7777281968 C3 0.4517458000 2 C10_1 C -0.9118644574 0.9836916601 0.7681881910 C3 -0.1193350000 2 S0_1 S -0.8200580739 1.2817023189 0.8277775517 S2 -0.0456008000 3 N0_1 N -0.7412268173 1.1808897927 0.7648653422 N -0.5066723000 2 C11_1 C -0.9012724338 1.1401912197 0.8103861410 C3 0.0995224000 2 H8_1 H -0.9589572537 0.8705189599 0.7511292190 H 0.1201610000 0 C2_1 C -0.6830693818 1.3348686398 0.7863233099 C3 0.4659746000 2 H0_1 H -0.7396432186 1.0984154883 0.7319503582 H 0.3325750000 0 C1_1 C -0.9488937376 1.1947714825 0.8403429453 C4 -0.1639421000 3 C3_1 C -0.6304854117 1.3679670511 0.7625691099 C3 -0.3694294000 2 C7_1 C -0.6710114969 1.4650566979 0.8318195529 C3 -0.1393062000 2 H1_1 H -0.9573568483 1.4661645149 0.8452807934 H 0.0677642000 0 H2_1 H -0.9301537540 1.0832020366 0.8747693983 H 0.0677642000 0 H3_1 H -0.9965538781 1.0759402793 0.8244628514 H 0.0677642000 0 N1_1 N -0.6341233718 1.2276154667 0.7174974049 N 0.6580224000 2 C4_1 C -0.5712435040 1.5338441824 0.7835474498 C3 -0.0094750000 2 C6_1 C -0.6123203616 1.6281777613 0.8517872544 C3 -0.1201610000 2 H7_1 H -0.7074163826 1.4330686077 0.8525742383 H 0.1201610000 0 O0_1 O -0.6863656510 1.0763814668 0.6965280225 O1 -0.3770620000 2 O1_1 O -0.5852927045 1.2521412668 0.6998457570 O1 -0.3770620000 2 C5_1 C -0.5621331739 1.6672244690 0.8275400201 C3 -0.1201610000 2 H4_1 H -0.5328327865 1.5543093004 0.7642606492 H 0.1201610000 0 H6_1 H -0.6054819006 1.7256144938 0.8869089786 H 0.1201610000 0 H5_1 H -0.5163117118 1.7992664979 0.8429709884 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 7.3026428724 _cell_length_b 3.8726417061 _cell_length_c 41.3937768672 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.4731482900 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3887083755 0.9081083955 0.1630038581 S2 -0.0456008000 3 C8_0 C -0.1732182159 1.0593106296 0.1531088009 C3 0.4517458000 2 C11_0 C -0.3574507901 1.0053312758 0.2036430462 C3 0.0995224000 2 N0_0 N -0.0931025887 1.0275313694 0.1232614638 N -0.5066723000 2 C9_0 C -0.0818598609 1.1833494692 0.1805123250 C3 -0.4854364000 2 C1_0 C -0.5048360530 0.9420328465 0.2276222544 C4 -0.1639421000 3 C10_0 C -0.1882145578 1.1469130715 0.2091021694 C3 -0.1193350000 2 C2_0 C -0.1742248787 1.0434277587 0.0932524626 C3 0.4659746000 2 H0_0 H 0.0438283685 0.9621821374 0.1223067987 H 0.3325750000 0 C0_0 C 0.0916127253 1.3417937870 0.1792238587 C2 0.5043514000 1 H1_0 H -0.6312114815 1.0781136793 0.2208072534 H 0.0677642000 0 H2_0 H -0.4600472516 1.0321069585 0.2515605302 H 0.0677642000 0 H3_0 H -0.5395242620 0.6668664927 0.2293111185 H 0.0677642000 0 H8_0 H -0.1400745782 1.2281096146 0.2328186998 H 0.1201610000 0 C3_0 C -0.0788824797 0.9295329963 0.0651296869 C3 -0.3694294000 2 C7_0 C -0.3525771173 1.1764787984 0.0886180967 C3 -0.1393062000 2 N2_0 N 0.2334485965 1.4823066432 0.1781096110 N -0.4826460000 1 N1_0 N 0.1007921879 0.7801675467 0.0669620794 N 0.6580224000 2 C4_0 C -0.1604755308 0.9543344799 0.0343478151 C3 -0.0094750000 2 C6_0 C -0.4306041792 1.1994942328 0.0581169164 C3 -0.1201610000 2 H7_0 H -0.4284416339 1.2708525871 0.1093619156 H 0.1201610000 0 O0_0 O 0.1656108977 0.6391283251 0.0424707038 O1 -0.3770620000 2 O1_0 O 0.1893036931 0.7905488711 0.0933533228 O1 -0.3770620000 2 C5_0 C -0.3343876587 1.0893144008 0.0307079230 C3 -0.1201610000 2 H4_0 H -0.0826691163 0.8680116310 0.0135891910 H 0.1201610000 0 H6_0 H -0.5666569971 1.3128207967 0.0555753438 H 0.1201610000 0 H5_0 H -0.3939871596 1.1145287498 0.0066367151 H 0.1201610000 0 H8_1 H -0.2458829731 0.5421096908 0.2709009187 H 0.1201610000 0 C10_1 C -0.2004711234 0.6359842081 0.2943734075 C3 -0.1193350000 2 C9_1 C -0.3101594756 0.6132643420 0.3226341110 C3 -0.4854364000 2 C11_1 C -0.0335701639 0.7872138620 0.2996346964 C3 0.0995224000 2 C0_1 C -0.4832435680 0.4546471586 0.3239608374 C2 0.5043514000 1 C8_1 C -0.2233463746 0.7578094418 0.3498387143 C3 0.4517458000 2 S0_1 S -0.0077711327 0.9054628059 0.3399508052 S2 -0.0456008000 3 C1_1 C 0.1147029938 0.8515140814 0.2758654890 C4 -0.1639421000 3 N2_1 N -0.6257071369 0.3166197552 0.3255367995 N -0.4826460000 1 N0_1 N -0.3072316366 0.7744786715 0.3792790961 N -0.5066723000 2 H1_1 H 0.1456267305 1.1278847587 0.2735914589 H 0.0677642000 0 H2_1 H 0.0728848095 0.7530073328 0.2520547219 H 0.0677642000 0 H3_1 H 0.2424687508 0.7235539741 0.2832335727 H 0.0677642000 0 C2_1 C -0.2522038635 0.9045750911 0.4085532328 C3 0.4659746000 2 H0_1 H -0.4395114269 0.6768803851 0.3804497254 H 0.3325750000 0 C3_1 C -0.3738291848 0.8894970042 0.4356064362 C3 -0.3694294000 2 C7_1 C -0.0787608795 1.0566453357 0.4140387425 C3 -0.1393062000 2 N1_1 N -0.5512484492 0.7312809535 0.4338178038 N 0.6580224000 2 C4_1 C -0.3207618544 1.0238592676 0.4657942470 C3 -0.0094750000 2 C6_1 C -0.0295113429 1.1888819267 0.4439601762 C3 -0.1201610000 2 H7_1 H 0.0200536295 1.0719581430 0.3945855217 H 0.1201610000 0 O0_1 O -0.6078024457 0.6054372704 0.4072463685 O1 -0.3770620000 2 O1_1 O -0.6468581090 0.7157947845 0.4586185944 O1 -0.3770620000 2 C5_1 C -0.1508281919 1.1738899976 0.4700983033 C3 -0.1201610000 2 H4_1 H -0.4167992999 1.0071693936 0.4856421677 H 0.1201610000 0 H6_1 H 0.1048306188 1.3082130408 0.4468998597 H 0.1201610000 0 H5_1 H -0.1129989450 1.2798246080 0.4935739375 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_460 _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 28.6111790098 _cell_length_b 3.9422778232 _cell_length_c 20.8820669885 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2661983678 0.3810714130 0.5414953266 S2 -0.0456008000 3 C8_0 C 0.2084069733 0.2673099606 0.5321169916 C3 0.4517458000 2 C11_0 C 0.2567417236 0.5434787478 0.6176889262 C3 0.0995224000 2 N0_0 N 0.1892967927 0.1038753277 0.4803059566 N -0.5066723000 2 C9_0 C 0.1824934302 0.3610055500 0.5864586761 C3 -0.4854364000 2 C1_0 C 0.2966691238 0.6828296138 0.6554315197 C4 -0.1639421000 3 C10_0 C 0.2106714979 0.5164233454 0.6346915112 C3 -0.1193350000 2 C2_0 C 0.2084636454 0.0006131108 0.4233448849 C3 0.4659746000 2 H0_0 H 0.1547270926 0.0279949094 0.4842513284 H 0.3325750000 0 C0_0 C 0.1341086450 0.3007635071 0.5923457934 C2 0.5043514000 1 H1_0 H 0.3167309020 0.8702938095 0.6279099915 H 0.0677642000 0 H2_0 H 0.3211986679 0.4820496946 0.6701436676 H 0.0677642000 0 H3_0 H 0.2832082097 0.8031696401 0.6989997050 H 0.0677642000 0 H8_0 H 0.1963838029 0.6085858064 0.6798031710 H 0.1201610000 0 C3_0 C 0.1810436754 -0.1914973946 0.3785520515 C3 -0.3694294000 2 C7_0 C 0.2548619053 0.0755628196 0.4049209284 C3 -0.1393062000 2 N2_0 N 0.0939397182 0.2481073816 0.5966158397 N -0.4826460000 1 N1_0 N 0.1344695624 -0.3023536902 0.3922354442 N 0.6580224000 2 C4_0 C 0.1998134041 -0.2912278053 0.3192364893 C3 -0.0094750000 2 C6_0 C 0.2726426351 -0.0269222281 0.3464639347 C3 -0.1201610000 2 H7_0 H 0.2773463377 0.2243630828 0.4360493691 H 0.1201610000 0 O0_0 O 0.1140609138 -0.4946925129 0.3536915243 O1 -0.3770620000 2 O1_0 O 0.1148696644 -0.2083458592 0.4436981911 O1 -0.3770620000 2 C5_0 C 0.2451852827 -0.2109747755 0.3029111861 C3 -0.1201610000 2 H4_0 H 0.1773975823 -0.4389819279 0.2877617734 H 0.1201610000 0 H6_0 H 0.3083490461 0.0409247995 0.3338264283 H 0.1201610000 0 H5_0 H 0.2601349861 -0.2931868667 0.2575622252 H 0.1201610000 0 O1_1 O 0.3559192678 -0.1703589153 0.5201965681 O1 -0.3770620000 2 N1_1 N 0.3791595197 -0.2011974172 0.4699682318 N 0.6580224000 2 O0_1 O 0.3625239210 -0.3506715715 0.4211878970 O1 -0.3770620000 2 C3_1 C 0.4258822659 -0.0721049784 0.4680813904 C3 -0.3694294000 2 C2_1 C 0.4569634645 -0.1329313696 0.4154709231 C3 0.4659746000 2 C4_1 C 0.4412116815 0.1042957598 0.5228059206 C3 -0.0094750000 2 N0_1 N 0.4413586539 -0.2975904868 0.3616866931 N -0.5066723000 2 C7_1 C 0.5033609347 -0.0170925168 0.4226981706 C3 -0.1393062000 2 C5_1 C 0.4868690780 0.2129663222 0.5281542223 C3 -0.1201610000 2 H4_1 H 0.4155872016 0.1492873774 0.5603171459 H 0.1201610000 0 C8_1 C 0.4644829244 -0.4083478790 0.3080433121 C3 0.4517458000 2 H0_1 H 0.4060744104 -0.3545027108 0.3649298224 H 0.3325750000 0 C6_1 C 0.5179553962 0.1487360965 0.4775049550 C3 -0.1201610000 2 H7_1 H 0.5289396371 -0.0548391299 0.3849161893 H 0.1201610000 0 H5_1 H 0.4991674855 0.3449485254 0.5707172671 H 0.1201610000 0 S0_1 S 0.5241609956 -0.4206525322 0.2966116119 S2 -0.0456008000 3 C9_1 C 0.4415422078 -0.5470055339 0.2546415983 C3 -0.4854364000 2 H6_1 H 0.5541631980 0.2307473288 0.4810201144 H 0.1201610000 0 C11_1 C 0.5189376886 -0.6063445048 0.2215634708 C3 0.0995224000 2 C0_1 C 0.3924510675 -0.5716216325 0.2518040269 C2 0.5043514000 1 C10_1 C 0.4730601287 -0.6591284939 0.2059386605 C3 -0.1193350000 2 C1_1 C 0.5620170415 -0.6873310781 0.1842789496 C4 -0.1639421000 3 N2_1 N 0.3515774869 -0.5889474189 0.2518304445 N -0.4826460000 1 H8_1 H 0.4612105548 -0.7739850818 0.1613934028 H 0.1201610000 0 H1_1 H 0.5851895121 -0.8609059932 0.2107096612 H 0.0677642000 0 H2_1 H 0.5825910365 -0.4590022095 0.1730808806 H 0.0677642000 0 H3_1 H 0.5522888485 -0.8074562225 0.1388569414 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_461 _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 23.1873201082 _cell_length_b 7.1834853593 _cell_length_c 28.5635498464 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3515695590 0.7310357731 0.9761108442 S2 -0.0456008000 3 C8_0 C -0.3449110730 0.6860098678 1.0350938282 C3 0.4517458000 2 C11_0 C -0.4263288643 0.7238912877 0.9778820631 C3 0.0995224000 2 N0_0 N -0.2946760881 0.6628921080 1.0597285749 N -0.5066723000 2 C9_0 C -0.3997904777 0.6678590291 1.0554874574 C3 -0.4854364000 2 C1_0 C -0.4597460506 0.7553206980 0.9339203569 C4 -0.1639421000 3 C10_0 C -0.4455355235 0.6892420742 1.0223659694 C3 -0.1193350000 2 C2_0 C -0.2379413768 0.6746539026 1.0464398513 C3 0.4659746000 2 H0_0 H -0.2983096705 0.6179237298 1.0941487654 H 0.3325750000 0 C0_0 C -0.4079879243 0.6271576155 1.1032655423 C2 0.5043514000 1 H1_0 H -0.4586999806 0.9023676823 0.9230737951 H 0.0677642000 0 H2_0 H -0.5048351932 0.7141569450 0.9391794788 H 0.0677642000 0 H3_0 H -0.4426780556 0.6705592109 0.9050504235 H 0.0677642000 0 H8_0 H -0.4907627441 0.6801242096 1.0323516324 H 0.1201610000 0 C3_0 C -0.1931298166 0.6264228487 1.0789666488 C3 -0.3694294000 2 C7_0 C -0.2201493148 0.7329421344 1.0014638984 C3 -0.1393062000 2 N2_0 N -0.4145684998 0.5926384145 1.1430030151 N -0.4826460000 1 N1_0 N -0.2048768616 0.5594485180 1.1252841267 N 0.6580224000 2 C4_0 C -0.1346964395 0.6366895827 1.0659460806 C3 -0.0094750000 2 C6_0 C -0.1624520321 0.7392882480 0.9891763292 C3 -0.1201610000 2 H7_0 H -0.2516432975 0.7757246724 0.9754199290 H 0.1201610000 0 O0_0 O -0.1640341309 0.5155971691 1.1513518016 O1 -0.3770620000 2 O1_0 O -0.2569256753 0.5438241331 1.1387989774 O1 -0.3770620000 2 C5_0 C -0.1192324417 0.6909883426 1.0213351913 C3 -0.1201610000 2 H4_0 H -0.1027379775 0.5979690475 1.0920435842 H 0.1201610000 0 H6_0 H -0.1508511002 0.7822283795 0.9539018619 H 0.1201610000 0 H5_0 H -0.0741731162 0.6947098766 1.0107993552 H 0.1201610000 0 O0_1 O -0.3020937791 0.4678255943 0.8945946168 O1 -0.3770620000 2 N1_1 N -0.2608771066 0.5367128800 0.8725640754 N 0.6580224000 2 O1_1 O -0.2100116618 0.5321467696 0.8887652756 O1 -0.3770620000 2 C3_1 C -0.2713926351 0.6184007807 0.8275369227 C3 -0.3694294000 2 C2_1 C -0.2257033529 0.6767577454 0.7971619047 C3 0.4659746000 2 C4_1 C -0.3293058042 0.6298202022 0.8131221874 C3 -0.0094750000 2 N0_1 N -0.1695211131 0.6667658374 0.8119302984 N -0.5066723000 2 C7_1 C -0.2418354346 0.7452570736 0.7526749997 C3 -0.1393062000 2 C5_1 C -0.3432421677 0.6938026580 0.7690012487 C3 -0.1201610000 2 H4_1 H -0.3621624327 0.5836346028 0.8376621961 H 0.1201610000 0 C8_1 C -0.1192781501 0.7057577007 0.7886105343 C3 0.4517458000 2 H0_1 H -0.1667117585 0.6274828466 0.8467273473 H 0.3325750000 0 C6_1 C -0.2989219949 0.7524069314 0.7388552497 C3 -0.1201610000 2 H7_1 H -0.2091464645 0.7983998160 0.7288768588 H 0.1201610000 0 H5_1 H -0.3879697796 0.6981309628 0.7575012176 H 0.1201610000 0 S0_1 S -0.1100235993 0.7021546992 0.7287894679 S2 -0.0456008000 3 C9_1 C -0.0666802380 0.7442169424 0.8110176371 C3 -0.4854364000 2 H6_1 H -0.3091812493 0.8056272407 0.7041654434 H 0.1201610000 0 C11_1 C -0.0373829772 0.7585190512 0.7328452153 C3 0.0995224000 2 C0_1 C -0.0615562108 0.7505382307 0.8601605382 C2 0.5043514000 1 C10_1 C -0.0205428276 0.7748544726 0.7786183829 C3 -0.1193350000 2 C1_1 C -0.0032669013 0.7852385590 0.6890840569 C4 -0.1639421000 3 N2_1 N -0.0584915764 0.7535684626 0.9011245111 N -0.4826460000 1 H8_1 H 0.0229258231 0.8107277402 0.7899273248 H 0.1201610000 0 H1_1 H 0.0408102023 0.8283921742 0.6977767671 H 0.0677642000 0 H2_1 H -0.0223075659 0.8939139552 0.6667733402 H 0.0677642000 0 H3_1 H -0.0015244303 0.6564904281 0.6683157294 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_462 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.9699083961 _cell_length_b 10.9029661802 _cell_length_c 15.9360914953 _cell_angle_alpha 88.6917324842 _cell_angle_beta 99.2490825207 _cell_angle_gamma 82.1464883770 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1778801538 0.2499337444 0.9799581663 S2 -0.0456008000 3 C8_0 C 0.2087025438 0.1100422482 0.9312164630 C3 0.4517458000 2 C11_0 C 0.1254775866 0.3363150996 0.8837614312 C3 0.0995224000 2 N0_0 N 0.2499222560 -0.0063078531 0.9699230522 N -0.5066723000 2 C9_0 C 0.1820150129 0.1316250368 0.8425956379 C3 -0.4854364000 2 C1_0 C 0.0735814310 0.4733855371 0.8837485209 C4 -0.1639421000 3 C10_0 C 0.1340207003 0.2601461224 0.8169848077 C3 -0.1193350000 2 C2_0 C 0.2771408551 -0.0457931722 1.0539100586 C3 0.4659746000 2 H0_0 H 0.2567076876 -0.0809534270 0.9306376823 H 0.3325750000 0 C0_0 C 0.2014557136 0.0348966428 0.7861315173 C2 0.5043514000 1 H1_0 H 0.1869129570 0.5167505377 0.9240755440 H 0.0677642000 0 H2_0 H -0.0653501731 0.4983847827 0.9079069433 H 0.0677642000 0 H3_0 H 0.0540120591 0.5134105435 0.8187059156 H 0.0677642000 0 H8_0 H 0.1013097932 0.2933678261 0.7506015830 H 0.1201610000 0 C3_0 C 0.3099010267 -0.1758193856 1.0774105602 C3 -0.3694294000 2 C7_0 C 0.2743642861 0.0361773726 1.1211348264 C3 -0.1393062000 2 N2_0 N 0.2211412616 -0.0464804199 0.7400911989 N -0.4826460000 1 N1_0 N 0.3216876974 -0.2698859353 1.0161210508 N 0.6580224000 2 C4_0 C 0.3308743397 -0.2171902445 1.1629176796 C3 -0.0094750000 2 C6_0 C 0.2963619607 -0.0068457381 1.2049849669 C3 -0.1201610000 2 H7_0 H 0.2540235777 0.1357263196 1.1080484093 H 0.1201610000 0 O0_0 O 0.2948183900 -0.2377091074 0.9377226627 O1 -0.3770620000 2 O1_0 O 0.3575878700 -0.3811072223 1.0408477752 O1 -0.3770620000 2 C5_0 C 0.3221910412 -0.1340612178 1.2267573434 C3 -0.1201610000 2 H4_0 H 0.3510237406 -0.3166772063 1.1764389321 H 0.1201610000 0 H6_0 H 0.2911507979 0.0611896505 1.2538015177 H 0.1201610000 0 H5_0 H 0.3289508382 -0.1671924500 1.2922938383 H 0.1201610000 0 H3_1 H 0.3467616530 0.3958752915 1.2015325145 H 0.0677642000 0 C1_1 C 0.5073920772 0.3707604754 1.2153362373 C4 -0.1639421000 3 C11_1 C 0.5867297423 0.3955656537 1.3049541566 C3 0.0995224000 2 H1_1 H 0.5436061332 0.2716887914 1.2053937083 H 0.0677642000 0 H2_1 H 0.5704660633 0.4218433591 1.1688761325 H 0.0677642000 0 S0_1 S 0.6024820284 0.5466555203 1.3351916076 S2 -0.0456008000 3 C10_1 C 0.6521173031 0.3134413704 1.3730282591 C3 -0.1193350000 2 C8_1 C 0.6975237748 0.5011744418 1.4397256902 C3 0.4517458000 2 C9_1 C 0.7143225856 0.3716184049 1.4502838562 C3 -0.4854364000 2 H8_1 H 0.6602629665 0.2136833712 1.3675225316 H 0.1201610000 0 N0_1 N 0.7538780584 0.5745641344 1.5051491109 N -0.5066723000 2 C0_1 C 0.7838906428 0.3098427707 1.5301365577 C2 0.5043514000 1 C2_1 C 0.7530784473 0.6999941927 1.5093857733 C3 0.4659746000 2 H0_1 H 0.8098533832 0.5299059129 1.5640625780 H 0.3325750000 0 N2_1 N 0.8414616959 0.2613682103 1.5976466892 N -0.4826460000 1 C3_1 C 0.8232029041 0.7514426511 1.5885346585 C3 -0.3694294000 2 C7_1 C 0.6879547383 0.7842986770 1.4387353395 C3 -0.1393062000 2 N1_1 N 0.8810244015 0.6779155434 1.6667624575 N 0.6580224000 2 C4_1 C 0.8381748447 0.8783479949 1.5930839399 C3 -0.0094750000 2 C6_1 C 0.6986231726 0.9096388879 1.4450149694 C3 -0.1201610000 2 H7_1 H 0.6312891162 0.7506210250 1.3773603570 H 0.1201610000 0 O0_1 O 0.9133893463 0.7304007397 1.7350051059 O1 -0.3770620000 2 O1_1 O 0.8958469736 0.5606156290 1.6648664853 O1 -0.3770620000 2 C5_1 C 0.7770459898 0.9575079327 1.5220774129 C3 -0.1201610000 2 H4_1 H 0.9051966627 0.9111365048 1.6532684029 H 0.1201610000 0 H6_1 H 0.6507075398 0.9704638332 1.3881576028 H 0.1201610000 0 H5_1 H 0.7920124049 1.0551856037 1.5266434856 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_463 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.6157562097 _cell_length_b 3.8877824993 _cell_length_c 40.1726697115 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.3735177304 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1002050962 0.2818705677 -0.3383358825 S2 -0.0456008000 3 C8_0 C -0.1551926233 0.4029330565 -0.3494430246 C3 0.4517458000 2 C11_0 C -0.0966257892 0.4299876889 -0.2970737250 C3 0.0995224000 2 N0_0 N -0.1828479326 0.3490369192 -0.3797962006 N -0.5066723000 2 C9_0 C -0.1697567799 0.5620357722 -0.3220247812 C3 -0.4854364000 2 C1_0 C -0.0544264057 0.4061128629 -0.2720317643 C4 -0.1639421000 3 C10_0 C -0.1360910706 0.5696488964 -0.2924336860 C3 -0.1193350000 2 C2_0 C -0.1762454048 0.1930603753 -0.4090617896 C3 0.4659746000 2 H0_0 H -0.2157932106 0.4210395161 -0.3813157998 H 0.3325750000 0 C0_0 C -0.2121265489 0.7101640397 -0.3244454818 C2 0.5043514000 1 H1_0 H -0.0432663589 0.1391994500 -0.2674262926 H 0.0677642000 0 H2_0 H -0.0593028828 0.5190942354 -0.2479166471 H 0.0677642000 0 H3_0 H -0.0274959998 0.5448966792 -0.2809663120 H 0.0677642000 0 H8_0 H -0.1410868783 0.6798370282 -0.2685640166 H 0.1201610000 0 C3_0 C -0.2131245539 0.1397600362 -0.4361379088 C3 -0.3694294000 2 C7_0 C -0.1343624711 0.0762123810 -0.4144408810 C3 -0.1393062000 2 N2_0 N -0.2469853725 0.8420879084 -0.3268495406 N -0.4826460000 1 N1_0 N -0.2576095497 0.2435849551 -0.4342425251 N 0.6580224000 2 C4_0 C -0.2069485563 -0.0176817095 -0.4664044587 C3 -0.0094750000 2 C6_0 C -0.1292248913 -0.0836833217 -0.4443106064 C3 -0.1201610000 2 H7_0 H -0.1050153302 0.1135637130 -0.3950754263 H 0.1201610000 0 O0_0 O -0.2884831941 0.1681135806 -0.4578475631 O1 -0.3770620000 2 O1_0 O -0.2647712738 0.4125185075 -0.4087502165 O1 -0.3770620000 2 C5_0 C -0.1656000541 -0.1307202209 -0.4707043851 C3 -0.1201610000 2 H4_0 H -0.2358432291 -0.0436366479 -0.4863235147 H 0.1201610000 0 H6_0 H -0.0963109468 -0.1737431754 -0.4469775431 H 0.1201610000 0 H5_0 H -0.1617249254 -0.2558817892 -0.4942268522 H 0.1201610000 0 N2_1 N -0.0028708737 0.0031006154 -0.3228080713 N -0.4826460000 1 C0_1 C 0.0346516516 -0.0619414220 -0.3220726687 C2 0.5043514000 1 C9_1 C 0.0796060781 -0.1417044462 -0.3214857401 C3 -0.4854364000 2 C8_1 C 0.0947508701 -0.3035024785 -0.3485417644 C3 0.4517458000 2 C10_1 C 0.1147244582 -0.0677071901 -0.2939084414 C3 -0.1193350000 2 S0_1 S 0.1516793310 -0.3565866262 -0.3391749690 S2 -0.0456008000 3 N0_1 N 0.0665823852 -0.3970834540 -0.3776342489 N -0.5066723000 2 C11_1 C 0.1555726079 -0.1713292434 -0.2993238084 C3 0.0995224000 2 H8_1 H 0.1094992154 0.0648188318 -0.2710975857 H 0.1201610000 0 C2_1 C 0.0736924759 -0.5589249652 -0.4065024285 C3 0.4659746000 2 H0_1 H 0.0333139195 -0.3336461905 -0.3792681595 H 0.3325750000 0 C1_1 C 0.1992639681 -0.1376407821 -0.2761819496 C4 -0.1639421000 3 C3_1 C 0.0373003982 -0.6132734062 -0.4339697415 C3 -0.3694294000 2 C7_1 C 0.1157115791 -0.6796397015 -0.4111504572 C3 -0.1393062000 2 H1_1 H 0.1948674839 0.0025441955 -0.2532806066 H 0.0677642000 0 H2_1 H 0.2139460121 -0.3897121347 -0.2685451595 H 0.0677642000 0 H3_1 H 0.2231857178 0.0031032811 -0.2883851254 H 0.0677642000 0 N1_1 N -0.0072252156 -0.5030142463 -0.4329958121 N 0.6580224000 2 C4_1 C 0.0441169281 -0.7737554482 -0.4639475862 C3 -0.0094750000 2 C6_1 C 0.1215027735 -0.8423355018 -0.4407305747 C3 -0.1201610000 2 H7_1 H 0.1445598638 -0.6483426009 -0.3912091226 H 0.1201610000 0 O0_1 O -0.0371580965 -0.5597183613 -0.4578513008 O1 -0.3770620000 2 O1_1 O -0.0153355241 -0.3475406222 -0.4070190130 O1 -0.3770620000 2 C5_1 C 0.0856427683 -0.8890293702 -0.4675490266 C3 -0.1201610000 2 H4_1 H 0.0155909867 -0.8005749148 -0.4841911056 H 0.1201610000 0 H6_1 H 0.1544734590 -0.9359407458 -0.4427837675 H 0.1201610000 0 H5_1 H 0.0900781193 -1.0170890882 -0.4908023298 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_464 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8434686722 _cell_length_b 8.1545437926 _cell_length_c 21.2818082591 _cell_angle_alpha 92.7868195817 _cell_angle_beta 93.9268615137 _cell_angle_gamma 62.5695246065 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1912732592 0.6757097532 0.9617279407 S2 -0.0456008000 3 C8_0 C 0.2303030837 0.4565240465 0.9798328984 C3 0.4517458000 2 C11_0 C 0.1304639317 0.6503676960 0.8830213052 C3 0.0995224000 2 N0_0 N 0.2834756392 0.3749997359 1.0376027802 N -0.5066723000 2 C9_0 C 0.1963764301 0.3672990452 0.9258697726 C3 -0.4854364000 2 C1_0 C 0.0782661329 0.8025095710 0.8380001191 C4 -0.1639421000 3 C10_0 C 0.1403130763 0.4796480514 0.8713986050 C3 -0.1193350000 2 C2_0 C 0.3308384349 0.4322741623 1.0945354125 C3 0.4659746000 2 H0_0 H 0.2924413451 0.2445262833 1.0402836511 H 0.3325750000 0 C0_0 C 0.2147316394 0.1874850305 0.9274509138 C2 0.5043514000 1 H1_0 H -0.0599342807 0.9217265734 0.8482424351 H 0.0677642000 0 H2_0 H 0.0686955134 0.7502373128 0.7901656621 H 0.0677642000 0 H3_0 H 0.1862008191 0.8529630367 0.8402391638 H 0.0677642000 0 H8_0 H 0.1108723558 0.4337284519 0.8249242123 H 0.1201610000 0 C3_0 C 0.3845107306 0.3147099117 1.1480799096 C3 -0.3694294000 2 C7_0 C 0.3323975665 0.6045245677 1.1044400228 C3 -0.1393062000 2 N2_0 N 0.2303734939 0.0381620370 0.9307445075 N -0.4826460000 1 N1_0 N 0.3858865100 0.1386054191 1.1453202103 N 0.6580224000 2 C4_0 C 0.4408801369 0.3684806874 1.2064771116 C3 -0.0094750000 2 C6_0 C 0.3892171353 0.6540546960 1.1621380333 C3 -0.1201610000 2 H7_0 H 0.2915546466 0.7007229327 1.0660240185 H 0.1201610000 0 O0_0 O 0.3342547288 0.0827136576 1.0945457292 O1 -0.3770620000 2 O1_0 O 0.4370709148 0.0422816501 1.1936888024 O1 -0.3770620000 2 C5_0 C 0.4453140751 0.5355555931 1.2137428763 C3 -0.1201610000 2 H4_0 H 0.4823862625 0.2725878397 1.2450763502 H 0.1201610000 0 H6_0 H 0.3928537289 0.7861843358 1.1669742907 H 0.1201610000 0 H5_0 H 0.4958270151 0.5735362941 1.2583428481 H 0.1201610000 0 H4_1 H -0.1574909763 0.7789750339 0.7213847354 H 0.1201610000 0 C4_1 C -0.1841572372 0.8340902447 0.6742663467 C3 -0.0094750000 2 C3_1 C -0.0482037771 0.7360073379 0.6290195764 C3 -0.3694294000 2 C5_1 C -0.3460986351 0.9961584526 0.6591954731 C3 -0.1201610000 2 N1_1 N 0.1194668949 0.5741433183 0.6498920616 N 0.6580224000 2 C2_1 C -0.0793178388 0.7989280604 0.5653614668 C3 0.4659746000 2 C6_1 C -0.3744756285 1.0627635031 0.5977174172 C3 -0.1201610000 2 H5_1 H -0.4488839554 1.0715100700 0.6948427872 H 0.1201610000 0 O0_1 O 0.1384292725 0.5256877488 0.7057957115 O1 -0.3770620000 2 O1_1 O 0.2482465142 0.4827125795 0.6112754804 O1 -0.3770620000 2 N0_1 N 0.0490116142 0.6989009192 0.5207857677 N -0.5066723000 2 C7_1 C -0.2459732013 0.9661733481 0.5520600153 C3 -0.1393062000 2 H6_1 H -0.4991052897 1.1927067074 0.5854047105 H 0.1201610000 0 C8_1 C 0.0459752641 0.7214242433 0.4572502101 C3 0.4517458000 2 H0_1 H 0.1681554920 0.5875927177 0.5404210460 H 0.3325750000 0 H7_1 H -0.2766819419 1.0263960191 0.5056246489 H 0.1201610000 0 S0_1 S -0.1328340518 0.8927685077 0.4119442476 S2 -0.0456008000 3 C9_1 C 0.1927653747 0.5997815551 0.4189069689 C3 -0.4854364000 2 C11_1 C -0.0148859087 0.8043409215 0.3426545032 C3 0.0995224000 2 C0_1 C 0.3571771141 0.4435626257 0.4417511515 C2 0.5043514000 1 C10_1 C 0.1553084987 0.6496828828 0.3542140090 C3 -0.1193350000 2 C1_1 C -0.1020747674 0.8950202593 0.2812871548 C4 -0.1639421000 3 N2_1 N 0.4930091783 0.3123899000 0.4604257210 N -0.4826460000 1 H8_1 H 0.2521674980 0.5712170102 0.3175425956 H 0.1201610000 0 H1_1 H -0.2320919722 0.8814542944 0.2662450753 H 0.0677642000 0 H2_1 H -0.1419326472 1.0432243023 0.2833469840 H 0.0677642000 0 H3_1 H 0.0024540728 0.8306011902 0.2447070249 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_465 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.1981674029 _cell_length_b 8.3248734395 _cell_length_c 10.7317367225 _cell_angle_alpha 72.8232097412 _cell_angle_beta 72.8031028135 _cell_angle_gamma 86.6738070465 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0006578942 0.3185748928 0.8369054456 S2 -0.0456008000 3 C8_0 C -0.0424242332 0.5317400067 0.7954137678 C3 0.4517458000 2 C11_0 C -0.1746852951 0.2771714011 0.9956542144 C3 0.0995224000 2 N0_0 N 0.0577202248 0.6540636557 0.6815485398 N -0.5066723000 2 C9_0 C -0.1888094563 0.5679981522 0.9022053950 C3 -0.4854364000 2 C1_0 C -0.2125340146 0.1036741416 1.0909120180 C4 -0.1639421000 3 C10_0 C -0.2614270017 0.4219365935 1.0145733870 C3 -0.1193350000 2 C2_0 C 0.1813728463 0.6452347372 0.5591518173 C3 0.4659746000 2 H0_0 H 0.0387280060 0.7776783303 0.6837757090 H 0.3325750000 0 C0_0 C -0.2489094849 0.7326412664 0.8993408999 C2 0.5043514000 1 H1_0 H -0.3227334092 0.1074548182 1.1856395752 H 0.0677642000 0 H2_0 H -0.0807066516 0.0512761058 1.1172290634 H 0.0677642000 0 H3_0 H -0.2660528556 0.0188995240 1.0466611325 H 0.0677642000 0 H8_0 H -0.3749454574 0.4248189000 1.1068259178 H 0.1201610000 0 C3_0 C 0.2782116762 0.7948430572 0.4591905718 C3 -0.3694294000 2 C7_0 C 0.2187411406 0.4933829649 0.5238670021 C3 -0.1393062000 2 N2_0 N -0.2956777207 0.8705147071 0.8967160985 N -0.4826460000 1 N1_0 N 0.2603838467 0.9564731880 0.4837638187 N 0.6580224000 2 C4_0 C 0.3966636921 0.7891817770 0.3306592686 C3 -0.0094750000 2 C6_0 C 0.3389284216 0.4900195358 0.3973459898 C3 -0.1201610000 2 H7_0 H 0.1488767013 0.3760629325 0.5955051391 H 0.1201610000 0 O0_0 O 0.1369900037 0.9738785913 0.5906554655 O1 -0.3770620000 2 O1_0 O 0.3670672562 1.0766853738 0.3995748951 O1 -0.3770620000 2 C5_0 C 0.4268752375 0.6387495636 0.2990875237 C3 -0.1201610000 2 H4_0 H 0.4589311390 0.9068995888 0.2560754357 H 0.1201610000 0 H6_0 H 0.3609653825 0.3689763084 0.3759349429 H 0.1201610000 0 H5_0 H 0.5167773069 0.6381246757 0.1979533503 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_466 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.3554191881 _cell_length_b 3.8710127189 _cell_length_c 15.1002667795 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.1027784407 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6584394453 0.8348589310 -1.0014331245 S2 -0.0456008000 3 C8_0 C -0.6490800714 0.6945533196 -1.1071442011 C3 0.4517458000 2 C11_0 C -0.6995737540 0.7071063330 -1.0104216404 C3 0.0995224000 2 N0_0 N -0.6195509190 0.7300115788 -1.1509709302 N -0.5066723000 2 C9_0 C -0.6770923155 0.5449351046 -1.1469504649 C3 -0.4854364000 2 C1_0 C -0.7232990320 0.7649822095 -0.9364868521 C4 -0.1639421000 3 C10_0 C -0.7055127446 0.5570933389 -1.0909088457 C3 -0.1193350000 2 C2_0 C -0.5899391472 0.8724490487 -1.1255583887 C3 0.4659746000 2 H0_0 H -0.6192189979 0.6582795014 -1.2171513908 H 0.3325750000 0 C0_0 C -0.6764395010 0.3968716268 -1.2320823543 C2 0.5043514000 1 H1_0 H -0.7267092112 1.0412725139 -0.9229405362 H 0.0677642000 0 H2_0 H -0.7143538099 0.6443751212 -0.8750636225 H 0.0677642000 0 H3_0 H -0.7474392108 0.6541332210 -0.9542420631 H 0.0677642000 0 H8_0 H -0.7295832081 0.4549560086 -1.1099427705 H 0.1201610000 0 C3_0 C -0.5640876084 0.9231485055 -1.1894103939 C3 -0.3694294000 2 C7_0 C -0.5830669367 0.9753812809 -1.0376768441 C3 -0.1393062000 2 N2_0 N -0.6753766139 0.2690872495 -1.3024004351 N -0.4826460000 1 N1_0 N -0.5670469490 0.8159944829 -1.2799491012 N 0.6580224000 2 C4_0 C -0.5339438440 1.0781610926 -1.1647674310 C3 -0.0094750000 2 C6_0 C -0.5531773490 1.1268417866 -1.0149127758 C3 -0.1201610000 2 H7_0 H -0.6009052845 0.9277804050 -0.9851918352 H 0.1201610000 0 O0_0 O -0.5928448846 0.6564802091 -1.3051139251 O1 -0.3770620000 2 O1_0 O -0.5439039449 0.8779658575 -1.3323061428 O1 -0.3770620000 2 C5_0 C -0.5284129793 1.1818899219 -1.0785994188 C3 -0.1201610000 2 H4_0 H -0.5150946733 1.1125250094 -1.2153179888 H 0.1201610000 0 H6_0 H -0.5490912591 1.2006763120 -0.9461503311 H 0.1201610000 0 H5_0 H -0.5048695606 1.3003023776 -1.0609967296 H 0.1201610000 0 H5_1 H -0.7538315449 1.0123539315 -1.1642298881 H 0.1201610000 0 C5_1 C -0.7782912029 0.9672088708 -1.1924017544 C3 -0.1201610000 2 C4_1 C -0.7845819017 1.0500048695 -1.2797103088 C3 -0.0094750000 2 C6_1 C -0.8034642298 0.8170776044 -1.1411383676 C3 -0.1201610000 2 C3_1 C -0.8157671472 0.9829270166 -1.3175246006 C3 -0.3694294000 2 H4_1 H -0.7657393454 1.1669843947 -1.3213743380 H 0.1201610000 0 C7_1 C -0.8344928258 0.7539718662 -1.1766858728 C3 -0.1393062000 2 H6_1 H -0.7988199681 0.7449252296 -1.0725652103 H 0.1201610000 0 N1_1 N -0.8199862241 1.0717787120 -1.4092392929 N 0.6580224000 2 C2_1 C -0.8418432181 0.8340733739 -1.2658368272 C3 0.4659746000 2 H7_1 H -0.8530521907 0.6288492933 -1.1354577924 H 0.1201610000 0 O0_1 O -0.7977667418 1.2388569244 -1.4475384557 O1 -0.3770620000 2 O1_1 O -0.8459822293 0.9771527427 -1.4493471588 O1 -0.3770620000 2 N0_1 N -0.8724146193 0.7705458646 -1.3025727436 N -0.5066723000 2 C8_1 C -0.9020567795 0.7040856601 -1.2611261371 C3 0.4517458000 2 H0_1 H -0.8726599810 0.8076621448 -1.3703753895 H 0.3325750000 0 S0_1 S -0.9121263780 0.8212034917 -1.1538811056 S2 -0.0456008000 3 C9_1 C -0.9296047339 0.5622868460 -1.3043173555 C3 -0.4854364000 2 C11_1 C -0.9528851428 0.6849894115 -1.1660960627 C3 0.0995224000 2 C0_1 C -0.9283220572 0.4300599663 -1.3911368427 C2 0.5043514000 1 C10_1 C -0.9583499033 0.5560423830 -1.2492468813 C3 -0.1193350000 2 C1_1 C -0.9766247105 0.7035503466 -1.0907396116 C4 -0.1639421000 3 N2_1 N -0.9271668299 0.3125733717 -1.4625683089 N -0.4826460000 1 H8_1 H -0.9820180073 0.4499072208 -1.2703830517 H 0.1201610000 0 H1_1 H -1.0000682187 0.5795937212 -1.1096127124 H 0.0677642000 0 H2_1 H -0.9818607783 0.9712062623 -1.0711632848 H 0.0677642000 0 H3_1 H -0.9665441729 0.5707433374 -1.0323370497 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_467 _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 36.9194009896 _cell_length_b 8.3324067998 _cell_length_c 3.8704137299 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8854480712 0.3448300728 0.0527281277 S2 -0.0456008000 3 C8_0 C -0.8970318766 0.1531820416 -0.0750045972 C3 0.4517458000 2 C11_0 C -0.9296415765 0.3920255412 0.1688004171 C3 0.0995224000 2 N0_0 N -0.8739365439 0.0333724146 -0.1832716651 N -0.5066723000 2 C9_0 C -0.9342999507 0.1286516296 -0.0305717019 C3 -0.4854364000 2 C1_0 C -0.9386275971 0.5543372693 0.3046669173 C4 -0.1639421000 3 C10_0 C -0.9523529546 0.2648821207 0.1103650309 C3 -0.1193350000 2 C2_0 C -0.8395707518 0.0384127741 -0.3128595071 C3 0.4659746000 2 H0_0 H -0.8835260742 -0.0832234753 -0.1688696374 H 0.3325750000 0 C0_0 C -0.9514100022 -0.0154058201 -0.1292374180 C2 0.5043514000 1 H1_0 H -0.9638059245 0.5485512115 0.4544455110 H 0.0677642000 0 H2_0 H -0.9428376627 0.6417803407 0.0956313097 H 0.0677642000 0 H3_0 H -0.9172967811 0.6017129917 0.4736336288 H 0.0677642000 0 H8_0 H -0.9812685015 0.2652497540 0.1659537039 H 0.1201610000 0 C3_0 C -0.8205697994 -0.1072086672 -0.3958969540 C3 -0.3694294000 2 C7_0 C -0.8211234504 0.1843654728 -0.3787508718 C3 -0.1393062000 2 N2_0 N -0.9646639229 -0.1359579043 -0.2190051561 N -0.4826460000 1 N1_0 N -0.8359468494 -0.2631456971 -0.3432570764 N 0.6580224000 2 C4_0 C -0.7852783641 -0.1018950612 -0.5328540230 C3 -0.0094750000 2 C6_0 C -0.7865882943 0.1858854688 -0.5155700095 C3 -0.1201610000 2 H7_0 H -0.8345473069 0.2983356816 -0.3297074987 H 0.1201610000 0 O0_0 O -0.8180983645 -0.3854002730 -0.4208618625 O1 -0.3770620000 2 O1_0 O -0.8675674608 -0.2740759371 -0.2162161130 O1 -0.3770620000 2 C5_0 C -0.7680135374 0.0424970251 -0.5907547326 C3 -0.1201610000 2 H4_0 H -0.7722968419 -0.2157878304 -0.5919992335 H 0.1201610000 0 H6_0 H -0.7739516961 0.3015044889 -0.5694479627 H 0.1201610000 0 H5_0 H -0.7406151516 0.0455619051 -0.6954440095 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_468 _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 8.3362621215 _cell_length_b 3.8719728515 _cell_length_c 18.7490583305 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.4789264828 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5607392225 0.7782114004 0.7706688646 S2 -0.0456008000 3 C8_0 C -0.7617812773 0.9060827298 0.7938869575 C3 0.4517458000 2 C11_0 C -0.5499255907 0.6621099987 0.8591883131 C3 0.0995224000 2 N0_0 N -0.8625476802 1.0154360425 0.7477388541 N -0.5066723000 2 C9_0 C -0.8170115034 0.8613200860 0.8685205035 C3 -0.4854364000 2 C1_0 C -0.3951134534 0.5264861259 0.8772430375 C4 -0.1639421000 3 C10_0 C -0.6957188795 0.7203537706 0.9046667826 C3 -0.1193350000 2 C2_0 C -0.8295971311 1.1452486886 0.6789396103 C3 0.4659746000 2 H0_0 H -0.9869579200 1.0026085185 0.7671554137 H 0.3325750000 0 C0_0 C -0.9751125654 0.9597885326 0.9027705510 C2 0.5043514000 1 H1_0 H -0.3301648847 0.3574293415 0.8345699241 H 0.0677642000 0 H2_0 H -0.4216753661 0.3770380689 0.9277052742 H 0.0677642000 0 H3_0 H -0.3112005616 0.7355410225 0.8856482127 H 0.0677642000 0 H8_0 H -0.7191539556 0.6646219282 0.9625709209 H 0.1201610000 0 C3_0 C -0.9599622152 1.2317504927 0.6414043813 C3 -0.3694294000 2 C7_0 C -0.6686260659 1.2078784017 0.6414880904 C3 -0.1393062000 2 N2_0 N -1.1065668753 1.0493722465 0.9292668341 N -0.4826460000 1 N1_0 N -1.1284163265 1.1805756120 0.6725123896 N 0.6580224000 2 C4_0 C -0.9261820409 1.3705025837 0.5708954920 C3 -0.0094750000 2 C6_0 C -0.6392128238 1.3445747820 0.5723020805 C3 -0.1201610000 2 H7_0 H -0.5653791467 1.1558749509 0.6679578332 H 0.1201610000 0 O0_0 O -1.1649420049 1.0518926733 0.7357091874 O1 -0.3770620000 2 O1_0 O -1.2362339911 1.2606550067 0.6371260456 O1 -0.3770620000 2 C5_0 C -0.7677490578 1.4247056266 0.5357614320 C3 -0.1201610000 2 H4_0 H -1.0296117838 1.4339718793 0.5453940286 H 0.1201610000 0 H6_0 H -0.5132066243 1.3943964592 0.5464962034 H 0.1201610000 0 H5_0 H -0.7438670922 1.5302457774 0.4809489462 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_469 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8456663527 _cell_length_b 43.4107601363 _cell_length_c 7.8997686912 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.6069928751 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1657795723 0.8816912334 -0.1098742066 S2 -0.0456008000 3 C8_0 C 0.0223540600 0.8720130914 -0.3287136574 C3 0.4517458000 2 C11_0 C -0.0978042122 0.9202593919 -0.1329307760 C3 0.0995224000 2 N0_0 N 0.0650977107 0.8434241254 -0.4109949850 N -0.5066723000 2 C9_0 C 0.1332266885 0.8981910352 -0.4159838991 C3 -0.4854364000 2 C1_0 C -0.2104317032 0.9431564690 0.0181189409 C4 -0.1639421000 3 C10_0 C 0.0620078424 0.9252627429 -0.3024391510 C3 -0.1193350000 2 C2_0 C -0.0231736337 0.8154268799 -0.3533326323 C3 0.4659746000 2 H0_0 H 0.1858672338 0.8418079147 -0.5424248992 H 0.3325750000 0 C0_0 C 0.2979613877 0.8971883605 -0.5942085401 C2 0.5043514000 1 H1_0 H -0.1374835468 0.9655462507 -0.0223169042 H 0.0677642000 0 H2_0 H -0.2220816094 0.9366533928 0.1573494797 H 0.0677642000 0 H3_0 H -0.3571207379 0.9455669501 0.0357526853 H 0.0677642000 0 H8_0 H 0.1283902831 0.9477680171 -0.3472934813 H 0.1201610000 0 C3_0 C 0.0527171229 0.7888531241 -0.4732885359 C3 -0.3694294000 2 C7_0 C -0.1903555410 0.8108467246 -0.1785980554 C3 -0.1393062000 2 N2_0 N 0.4358567619 0.8959101041 -0.7418237761 N -0.4826460000 1 N1_0 N 0.2255099670 0.7896491220 -0.6503631117 N 0.6580224000 2 C4_0 C -0.0415263139 0.7603048582 -0.4200060688 C3 -0.0094750000 2 C6_0 C -0.2805708638 0.7824845602 -0.1289240686 C3 -0.1201610000 2 H7_0 H -0.2536680286 0.8299303956 -0.0803370833 H 0.1201610000 0 O0_0 O 0.2848461625 0.7655105250 -0.7456969882 O1 -0.3770620000 2 O1_0 O 0.3169045874 0.8147866584 -0.7073460601 O1 -0.3770620000 2 C5_0 C -0.2071337137 0.7569764487 -0.2505436621 C3 -0.1201610000 2 H4_0 H 0.0187800798 0.7409883221 -0.5165153126 H 0.1201610000 0 H6_0 H -0.4114546099 0.7803320424 0.0056906483 H 0.1201610000 0 H5_0 H -0.2783610480 0.7346855708 -0.2133056126 H 0.1201610000 0 O1_1 O 0.0711622766 0.8655164173 0.1752552025 O1 -0.3770620000 2 N1_1 N 0.1129138099 0.8405394233 0.0820482628 N 0.6580224000 2 O0_1 O 0.0111906319 0.8170769464 0.1456509073 O1 -0.3770620000 2 C3_1 C 0.2790389319 0.8390961733 -0.1010814313 C3 -0.3694294000 2 C2_1 C 0.3919509119 0.8656823063 -0.1945920520 C3 0.4659746000 2 C4_1 C 0.3243530867 0.8100750133 -0.1893585704 C3 -0.0094750000 2 N0_1 N 0.3453824578 0.8938055680 -0.1062642336 N -0.5066723000 2 C7_1 C 0.5466879664 0.8610542933 -0.3781941440 C3 -0.1393062000 2 C5_1 C 0.4755035682 0.8065588021 -0.3695451485 C3 -0.1201610000 2 H4_1 H 0.2386308842 0.7904268225 -0.1115298404 H 0.1201610000 0 C8_1 C 0.4159350025 0.9227551372 -0.1653418539 C3 0.4517458000 2 H0_1 H 0.2323515029 0.8919335231 0.0302135514 H 0.3325750000 0 C6_1 C 0.5865072020 0.8323320238 -0.4642100229 C3 -0.1201610000 2 H7_1 H 0.6382549061 0.8802395661 -0.4560418561 H 0.1201610000 0 H5_1 H 0.5081676219 0.7837856280 -0.4341242160 H 0.1201610000 0 S0_1 S 0.6083310674 0.9331795707 -0.3794987406 S2 -0.0456008000 3 C9_1 C 0.3356015754 0.9490239867 -0.0524293511 C3 -0.4854364000 2 H6_1 H 0.7084964625 0.8299690737 -0.6054819642 H 0.1201610000 0 C11_1 C 0.5817119348 0.9721994688 -0.3214557448 C3 0.0995224000 2 C0_1 C 0.1764544641 0.9479729413 0.1297676448 C2 0.5043514000 1 C10_1 C 0.4312803220 0.9767564997 -0.1443424790 C3 -0.1193350000 2 C1_1 C 0.7112451684 0.9959187750 -0.4554456725 C4 -0.1639421000 3 N2_1 N 0.0432774138 0.9472042121 0.2811599453 N -0.4826460000 1 H8_1 H 0.3889386472 0.9993574832 -0.0789727668 H 0.1201610000 0 H1_1 H 0.8619043841 0.9917227343 -0.4908142760 H 0.0677642000 0 H2_1 H 0.7033493040 0.9962708563 -0.5908715905 H 0.0677642000 0 H3_1 H 0.6693089753 1.0187202796 -0.3889070045 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_470 _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 82.7755026671 _cell_length_b 3.9466566070 _cell_length_c 7.2539670251 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.1742409270 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2061627679 0.1927027909 -0.3635421885 S2 -0.0456008000 3 C8_0 C -0.2012889352 0.3428356022 -0.5868869060 C3 0.4517458000 2 C11_0 C -0.2262781938 0.3246652387 -0.3547119532 C3 0.0995224000 2 N0_0 N -0.1866494566 0.3178624771 -0.6959727534 N -0.5066723000 2 C9_0 C -0.2148742963 0.4984430740 -0.6499252174 C3 -0.4854364000 2 C1_0 C -0.2381641704 0.2593139729 -0.1876701327 C4 -0.1639421000 3 C10_0 C -0.2289596611 0.4828984851 -0.5161503853 C3 -0.1193350000 2 C2_0 C -0.1720397776 0.1785842680 -0.6657001648 C3 0.4659746000 2 H0_0 H -0.1861357977 0.4154499523 -0.8295156654 H 0.3325750000 0 C0_0 C -0.2141188458 0.6602373202 -0.8235690207 C2 0.5043514000 1 H1_0 H -0.2497454523 0.3853203402 -0.2034893098 H 0.0677642000 0 H2_0 H -0.2336832086 0.3549343200 -0.0612019081 H 0.0677642000 0 H3_0 H -0.2404724295 -0.0129231400 -0.1670735422 H 0.0677642000 0 H8_0 H -0.2406545734 0.5902361653 -0.5391133911 H 0.1201610000 0 C3_0 C -0.1585989822 0.1859198758 -0.8103798981 C3 -0.3694294000 2 C7_0 C -0.1692375745 0.0243541171 -0.4965108871 C3 -0.1393062000 2 N2_0 N -0.2131600661 0.7995114285 -0.9671632112 N -0.4826460000 1 N1_0 N -0.1595204061 0.3451519476 -0.9866108304 N 0.6580224000 2 C4_0 C -0.1435383116 0.0425377462 -0.7826541046 C3 -0.0094750000 2 C6_0 C -0.1543168940 -0.1169843888 -0.4724107747 C3 -0.1201610000 2 H7_0 H -0.1788811452 0.0147511265 -0.3809726960 H 0.1201610000 0 O0_0 O -0.1727918174 0.4779445304 -1.0211640612 O1 -0.3770620000 2 O1_0 O -0.1471493488 0.3544083855 -1.1029840781 O1 -0.3770620000 2 C5_0 C -0.1413344671 -0.1092552952 -0.6160060153 C3 -0.1201610000 2 H4_0 H -0.1336808733 0.0536460568 -0.8956464708 H 0.1201610000 0 H6_0 H -0.1528122146 -0.2375937185 -0.3402946474 H 0.1201610000 0 H5_0 H -0.1296278727 -0.2219529406 -0.5978324929 H 0.1201610000 0 H5_1 H -0.1226543569 0.2758221895 -0.3820481132 H 0.1201610000 0 C5_1 C -0.1110077055 0.3895626010 -0.3621672132 C3 -0.1201610000 2 C4_1 C -0.1089864367 0.5399319258 -0.1946090962 C3 -0.0094750000 2 C6_1 C -0.0979166226 0.3842322040 -0.5045586101 C3 -0.1201610000 2 C3_1 C -0.0940040167 0.6847974914 -0.1649231942 C3 -0.3694294000 2 H4_1 H -0.1189283378 0.5489477348 -0.0824913777 H 0.1201610000 0 C7_1 C -0.0830762585 0.5273805346 -0.4786107054 C3 -0.1393062000 2 H6_1 H -0.0992846040 0.2639775564 -0.6371253473 H 0.1201610000 0 N1_1 N -0.0932479459 0.8421266914 0.0120785204 N 0.6580224000 2 C2_1 C -0.0804770270 0.6810726211 -0.3085930885 C3 0.4659746000 2 H7_1 H -0.0733293860 0.5193213772 -0.5931098853 H 0.1201610000 0 O0_1 O -0.1056831115 0.8489955708 0.1274870537 O1 -0.3770620000 2 O1_1 O -0.0800421261 0.9757798851 0.0484561181 O1 -0.3770620000 2 N0_1 N -0.0659865510 0.8232155603 -0.2764289119 N -0.5066723000 2 C8_1 C -0.0513550997 0.8570201968 -0.3848349775 C3 0.4517458000 2 H0_1 H -0.0666554484 0.9186713188 -0.1422515408 H 0.3325750000 0 S0_1 S -0.0462070001 0.7164381150 -0.6092958199 S2 -0.0456008000 3 C9_1 C -0.0379327592 1.0149930805 -0.3194053897 C3 -0.4854364000 2 C11_1 C -0.0262326950 0.8554106275 -0.6159004861 C3 0.0995224000 2 C0_1 C -0.0387731355 1.1686629368 -0.1435959520 C2 0.5043514000 1 C10_1 C -0.0238077594 1.0098121472 -0.4523711807 C3 -0.1193350000 2 C1_1 C -0.0143426556 0.8030396679 -0.7854493957 C4 -0.1639421000 3 N2_1 N -0.0397552992 1.3020414184 0.0015738951 N -0.4826460000 1 H8_1 H -0.0123518124 1.1230011658 -0.4254067485 H 0.1201610000 0 H1_1 H -0.0114470126 1.0439259041 -0.8579450513 H 0.0677642000 0 H2_1 H -0.0192911709 0.6321795372 -0.8837424985 H 0.0677642000 0 H3_1 H -0.0029208810 0.6950054598 -0.7481688113 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_471 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3485706360 _cell_length_b 43.8503063854 _cell_length_c 7.2453642165 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.0117382299 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1500442200 0.5382099981 -0.8573039552 S2 -0.0456008000 3 C8_0 C -0.3106100474 0.5171604573 -1.0520036560 C3 0.4517458000 2 C11_0 C -0.2554630367 0.5726182399 -0.9586210568 C3 0.0995224000 2 N0_0 N -0.3188466147 0.4861784714 -1.0756327726 N -0.5066723000 2 C9_0 C -0.4425009826 0.5365733332 -1.1904520382 C3 -0.4854364000 2 C1_0 C -0.1780914177 0.6020235359 -0.8545445574 C4 -0.1639421000 3 C10_0 C -0.4083840631 0.5679359938 -1.1346824527 C3 -0.1193350000 2 C2_0 C -0.2076721543 0.4631063926 -0.9661687942 C3 0.4659746000 2 H0_0 H -0.4276579252 0.4777172555 -1.2026961135 H 0.3325750000 0 C0_0 C -0.5932773960 0.5254272232 -1.3604917048 C2 0.5043514000 1 H1_0 H -0.1758030612 0.6034874756 -0.7019708808 H 0.0677642000 0 H2_0 H -0.2598307570 0.6208885722 -0.9481336264 H 0.0677642000 0 H3_0 H -0.0412392177 0.6052630169 -0.8358956682 H 0.0677642000 0 H8_0 H -0.4962126158 0.5862923881 -1.2226873212 H 0.1201610000 0 C3_0 C -0.2558594097 0.4319406092 -1.0266429094 C3 -0.3694294000 2 C7_0 C -0.0440878886 0.4681472133 -0.7920728868 C3 -0.1393062000 2 N2_0 N -0.7189319592 0.5154408219 -1.4985200643 N -0.4826460000 1 N1_0 N -0.4173083123 0.4236274435 -1.2006161975 N 0.6580224000 2 C4_0 C -0.1450087684 0.4078292444 -0.9136043411 C3 -0.0094750000 2 C6_0 C 0.0638145628 0.4441465358 -0.6844611577 C3 -0.1201610000 2 H7_0 H 0.0025742031 0.4911293180 -0.7393334375 H 0.1201610000 0 O0_0 O -0.4544971537 0.3961284185 -1.2420035400 O1 -0.3770620000 2 O1_0 O -0.5210901280 0.4443947672 -1.3106665237 O1 -0.3770620000 2 C5_0 C 0.0134063575 0.4137849434 -0.7437859215 C3 -0.1201610000 2 H4_0 H -0.1871750932 0.3845479177 -0.9631392247 H 0.1201610000 0 H6_0 H 0.1904306862 0.4490702745 -0.5533285972 H 0.1201610000 0 H5_0 H 0.0985569930 0.3949724000 -0.6578506080 H 0.1201610000 0 H2_1 H 0.2872766022 0.6143530268 -0.4901384563 H 0.0677642000 0 C1_1 C 0.2526800311 0.6383745033 -0.4848777125 C4 -0.1639421000 3 C11_1 C 0.4177661783 0.6573029382 -0.4015232619 C3 0.0995224000 2 H1_1 H 0.1624114412 0.6455325451 -0.6419861580 H 0.0677642000 0 H3_1 H 0.1792954793 0.6405017831 -0.3913577824 H 0.0677642000 0 S0_1 S 0.4043845186 0.6962812507 -0.3689620764 S2 -0.0456008000 3 C10_1 C 0.5896091744 0.6488173068 -0.3512141337 C3 -0.1193350000 2 C8_1 C 0.6291465500 0.7017456097 -0.2927958371 C3 0.4517458000 2 C9_1 C 0.7125485245 0.6737153206 -0.2872890975 C3 -0.4854364000 2 H8_1 H 0.6273799252 0.6256053520 -0.3676672060 H 0.1201610000 0 N0_1 N 0.7179303580 0.7290855335 -0.2513995000 N -0.5066723000 2 C0_1 C 0.8947402989 0.6708712697 -0.2385614065 C2 0.5043514000 1 C2_1 C 0.6559276339 0.7585355730 -0.2747075012 C3 0.4659746000 2 H0_1 H 0.8515815603 0.7284916553 -0.2204290513 H 0.3325750000 0 N2_1 N 1.0457805756 0.6681633856 -0.2003869353 N -0.4826460000 1 C3_1 C 0.7703100665 0.7833725568 -0.2672604505 C3 -0.3694294000 2 C7_1 C 0.4805196932 0.7661620908 -0.3097376366 C3 -0.1393062000 2 N1_1 N 0.9471898077 0.7788304116 -0.2480532249 N 0.6580224000 2 C4_1 C 0.7089464396 0.8136447161 -0.2913530935 C3 -0.0094750000 2 C6_1 C 0.4217821629 0.7961148269 -0.3367342250 C3 -0.1201610000 2 H7_1 H 0.3878630366 0.7484868252 -0.3136102256 H 0.1201610000 0 O0_1 O 1.0164900687 0.7524764462 -0.2074666684 O1 -0.3770620000 2 O1_1 O 1.0284028681 0.8009537522 -0.2752366419 O1 -0.3770620000 2 C5_1 C 0.5361721297 0.8202174747 -0.3265036808 C3 -0.1201610000 2 H4_1 H 0.8025315754 0.8314540990 -0.2825457833 H 0.1201610000 0 H6_1 H 0.2846863655 0.8007081905 -0.3651879315 H 0.1201610000 0 H5_1 H 0.4896698920 0.8437143669 -0.3450428820 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 8.3344545761 _cell_length_b 10.8178762221 _cell_length_c 13.9269379718 _cell_angle_alpha 73.8958715744 _cell_angle_beta 91.2826775975 _cell_angle_gamma 91.2856035007 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2828380130 0.2745109206 0.4921745678 S2 -0.0456008000 3 C8_0 C 0.1095061425 0.3544458101 0.4430573529 C3 0.4517458000 2 C11_0 C 0.1787155077 0.1345839417 0.5528880903 C3 0.0995224000 2 N0_0 N 0.0973662127 0.4792992692 0.3861682726 N -0.5066723000 2 C9_0 C -0.0249968294 0.2730659785 0.4730963847 C3 -0.4854364000 2 C1_0 C 0.2664617352 0.0203921275 0.6150101803 C4 -0.1639421000 3 C10_0 C 0.0171859711 0.1489254721 0.5354328990 C3 -0.1193350000 2 C2_0 C 0.2116967284 0.5707542006 0.3447313801 C3 0.4659746000 2 H0_0 H -0.0174181363 0.5141818189 0.3669683917 H 0.3325750000 0 C0_0 C -0.1835978218 0.3123923733 0.4461813524 C2 0.5043514000 1 H1_0 H 0.1797562931 -0.0558080923 0.6498921118 H 0.0677642000 0 H2_0 H 0.3376035373 0.0441025721 0.6751913346 H 0.0677642000 0 H3_0 H 0.3485143338 -0.0189461755 0.5703991530 H 0.0677642000 0 H8_0 H -0.0710423795 0.0737585912 0.5665821806 H 0.1201610000 0 C3_0 C 0.1644859164 0.6972200260 0.2880910957 C3 -0.3694294000 2 C7_0 C 0.3777366010 0.5466815573 0.3538249711 C3 -0.1393062000 2 N2_0 N -0.3153161362 0.3460952468 0.4242535210 N -0.4826460000 1 N1_0 N -0.0006466452 0.7342419669 0.2719073779 N 0.6580224000 2 C4_0 C 0.2801219776 0.7911913500 0.2440825412 C3 -0.0094750000 2 C6_0 C 0.4896675678 0.6405777502 0.3099081828 C3 -0.1201610000 2 H7_0 H 0.4227943223 0.4525274910 0.3938558504 H 0.1201610000 0 O0_0 O -0.0338905554 0.8456683351 0.2225588246 O1 -0.3770620000 2 O1_0 O -0.1095989393 0.6525200749 0.3087614026 O1 -0.3770620000 2 C5_0 C 0.4417784615 0.7638356107 0.2546920338 C3 -0.1201610000 2 H4_0 H 0.2390948070 0.8846453711 0.1997250970 H 0.1201610000 0 H6_0 H 0.6165516299 0.6172114271 0.3172583797 H 0.1201610000 0 H5_0 H 0.5298998318 0.8364230666 0.2181427128 H 0.1201610000 0 H3_1 H 0.1443271775 0.1401158060 0.3368013671 H 0.0677642000 0 C1_1 C 0.2225419302 0.1254906380 0.2783415302 C4 -0.1639421000 3 C11_1 C 0.3148028528 0.2451579536 0.2289753850 C3 0.0995224000 2 H1_1 H 0.1463214438 0.0918640675 0.2249169316 H 0.0677642000 0 H2_1 H 0.3064825740 0.0485565048 0.3132809047 H 0.0677642000 0 S0_1 S 0.2145147457 0.3814447489 0.1603984855 S2 -0.0456008000 3 C10_1 C 0.4767767110 0.2677272568 0.2291521862 C3 -0.1193350000 2 C8_1 C 0.3901453905 0.4705753050 0.1315624927 C3 0.4517458000 2 C9_1 C 0.5224597902 0.3951269828 0.1739034737 C3 -0.4854364000 2 H8_1 H 0.5631035290 0.1963750373 0.2678476904 H 0.1201610000 0 N0_1 N 0.4055376275 0.5961554274 0.0760192835 N -0.5066723000 2 C0_1 C 0.6815216575 0.4430589962 0.1624631454 C2 0.5043514000 1 C2_1 C 0.2940729440 0.6881593569 0.0352480851 C3 0.4659746000 2 H0_1 H 0.5212618922 0.6339680935 0.0649758349 H 0.3325750000 0 N2_1 N 0.8127424071 0.4848978119 0.1507946178 N -0.4826460000 1 C3_1 C 0.3448599632 0.8143146503 -0.0220017094 C3 -0.3694294000 2 C7_1 C 0.1272984195 0.6657844807 0.0469325907 C3 -0.1393062000 2 N1_1 N 0.5105348700 0.8507306426 -0.0376409642 N 0.6580224000 2 C4_1 C 0.2317170383 0.9093111165 -0.0648553841 C3 -0.0094750000 2 C6_1 C 0.0181730569 0.7612101132 0.0055936140 C3 -0.1201610000 2 H7_1 H 0.0795871755 0.5732500528 0.0902768672 H 0.1201610000 0 O0_1 O 0.6174354205 0.7736615123 0.0081246604 O1 -0.3770620000 2 O1_1 O 0.5475543004 0.9571572277 -0.0957616709 O1 -0.3770620000 2 C5_1 C 0.0695233484 0.8835575486 -0.0514520336 C3 -0.1201610000 2 H4_1 H 0.2750337835 1.0040081928 -0.1067394650 H 0.1201610000 0 H6_1 H -0.1092724065 0.7406691473 0.0184043159 H 0.1201610000 0 H5_1 H -0.0165396532 0.9586849807 -0.0831471956 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_473 _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 15.2629910819 _cell_length_b 7.2319521849 _cell_length_c 44.0164733947 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2050296391 0.1140703890 0.4414139281 S2 -0.0456008000 3 C8_0 C -0.3159800078 0.1240624907 0.4343472485 C3 0.4517458000 2 C11_0 C -0.2201315467 0.0609829894 0.4795837319 C3 0.0995224000 2 N0_0 N -0.3557735806 0.1648938749 0.4073457176 N -0.5066723000 2 C9_0 C -0.3631659902 0.0861955449 0.4610824839 C3 -0.4854364000 2 C1_0 C -0.1421761562 0.0383511361 0.4996908129 C4 -0.1639421000 3 C10_0 C -0.3074344401 0.0505371779 0.4865263107 C3 -0.1193350000 2 C2_0 C -0.3238301368 0.2086075699 0.3791791619 C3 0.4659746000 2 H0_0 H -0.4238441686 0.1684510996 0.4074103960 H 0.3325750000 0 C0_0 C -0.4554413684 0.0901076978 0.4619885588 C2 0.5043514000 1 H1_0 H -0.1636387396 -0.0018243115 0.5225196533 H 0.0677642000 0 H2_0 H -0.1048010476 0.1676623708 0.5019810730 H 0.0677642000 0 H3_0 H -0.0971407408 -0.0685462234 0.4912256046 H 0.0677642000 0 H8_0 H -0.3330907996 0.0185994543 0.5090113228 H 0.1201610000 0 C3_0 C -0.3838593956 0.2478808999 0.3548683041 C3 -0.3694294000 2 C7_0 C -0.2335375749 0.2180927413 0.3721334307 C3 -0.1393062000 2 N2_0 N -0.5321803426 0.0977161940 0.4620865547 N -0.4826460000 1 N1_0 N -0.4766314832 0.2547808140 0.3591605938 N 0.6580224000 2 C4_0 C -0.3533313354 0.2851897409 0.3253714144 C3 -0.0094750000 2 C6_0 C -0.2050406096 0.2568649353 0.3429564430 C3 -0.1201610000 2 H7_0 H -0.1842670938 0.1964064639 0.3896488738 H 0.1201610000 0 O0_0 O -0.5253773404 0.2955228081 0.3374560270 O1 -0.3770620000 2 O1_0 O -0.5083800982 0.2201531194 0.3852648627 O1 -0.3770620000 2 C5_0 C -0.2647450863 0.2886969425 0.3192612888 C3 -0.1201610000 2 H4_0 H -0.4021477447 0.3109639905 0.3079142535 H 0.1201610000 0 H6_0 H -0.1348926908 0.2642357014 0.3386914852 H 0.1201610000 0 H5_0 H -0.2409920976 0.3186817851 0.2964687307 H 0.1201610000 0 O1_1 O -0.0251452864 0.2426236164 0.4137032736 O1 -0.3770620000 2 N1_1 N 0.0235237103 0.2842831539 0.3920321565 N 0.6580224000 2 O0_1 O -0.0082334293 0.3197204551 0.3659647792 O1 -0.3770620000 2 C3_1 C 0.1163262192 0.2911025113 0.3963325350 C3 -0.3694294000 2 C2_1 C 0.1763278004 0.3311461144 0.3720500481 C3 0.4659746000 2 C4_1 C 0.1468738324 0.2528259425 0.4257950675 C3 -0.0094750000 2 N0_1 N 0.1443849274 0.3764439101 0.3439524328 N -0.5066723000 2 C7_1 C 0.2666277709 0.3206575429 0.3790328634 C3 -0.1393062000 2 C5_1 C 0.2354946622 0.2483973390 0.4318423095 C3 -0.1201610000 2 H4_1 H 0.0980577098 0.2274505207 0.4432856270 H 0.1201610000 0 C8_1 C 0.1841836312 0.4182577836 0.3169905625 C3 0.4517458000 2 H0_1 H 0.0763158066 0.3726791395 0.3438529250 H 0.3325750000 0 C6_1 C 0.2951578005 0.2804372903 0.4081506506 C3 -0.1201610000 2 H7_1 H 0.3158691021 0.3425166096 0.3615114566 H 0.1201610000 0 H5_1 H 0.2593394887 0.2182817046 0.4546145143 H 0.1201610000 0 S0_1 S 0.2950908213 0.4326006914 0.3100564508 S2 -0.0456008000 3 C9_1 C 0.1368994843 0.4542528692 0.2902063425 C3 -0.4854364000 2 H6_1 H 0.3653058456 0.2724310514 0.4123701481 H 0.1201610000 0 C11_1 C 0.2798838170 0.4853298390 0.2718802467 C3 0.0995224000 2 C0_1 C 0.0446165505 0.4460195186 0.2894113683 C2 0.5043514000 1 C10_1 C 0.1925600532 0.4921069293 0.2648256187 C3 -0.1193350000 2 C1_1 C 0.3580521832 0.5094011594 0.2518640522 C4 -0.1639421000 3 N2_1 N -0.0320063772 0.4344884190 0.2896881459 N -0.4826460000 1 H8_1 H 0.1668535786 0.5189494997 0.2421713668 H 0.1201610000 0 H1_1 H 0.3922669803 0.3771175225 0.2482141371 H 0.0677642000 0 H2_1 H 0.4058360856 0.6067634037 0.2614777572 H 0.0677642000 0 H3_1 H 0.3379076509 0.5637304575 0.2296785504 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_474 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.8074384272 _cell_length_b 15.2084581261 _cell_length_c 10.0270923534 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.1286666186 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8005955448 0.7856618042 0.6701476846 S2 -0.0456008000 3 C8_0 C -0.7534142106 0.6754095028 0.6646822752 C3 0.4517458000 2 C11_0 C -0.9377608942 0.7695605473 0.5899909306 C3 0.0995224000 2 N0_0 N -0.6460017458 0.6371609273 0.7135722872 N -0.5066723000 2 C9_0 C -0.8442261877 0.6274632960 0.6032101875 C3 -0.4854364000 2 C1_0 C -1.0233115803 0.8474134327 0.5623926454 C4 -0.1639421000 3 C10_0 C -0.9486594783 0.6822801675 0.5618139043 C3 -0.1193350000 2 C2_0 C -0.5420771039 0.6719525529 0.7697188866 C3 0.4659746000 2 H0_0 H -0.6405831557 0.5689979269 0.7121921556 H 0.3325750000 0 C0_0 C -0.8283790261 0.5355851851 0.5829340891 C2 0.5043514000 1 H1_0 H -0.9317046779 0.8944507295 0.4859064216 H 0.0677642000 0 H2_0 H -1.1002576363 0.8829729475 0.6654606590 H 0.0677642000 0 H3_0 H -1.1062706027 0.8258934078 0.5131754413 H 0.0677642000 0 H8_0 H -1.0278661411 0.6560914097 0.5128111840 H 0.1201610000 0 C3_0 C -0.4468576155 0.6146715799 0.8186756218 C3 -0.3694294000 2 C7_0 C -0.5211690251 0.7631777636 0.7823942491 C3 -0.1393062000 2 N2_0 N -0.8121971449 0.4591727415 0.5673650110 N -0.4826460000 1 N1_0 N -0.4522540595 0.5209871847 0.8090367840 N 0.6580224000 2 C4_0 C -0.3430853201 0.6485262826 0.8802888778 C3 -0.0094750000 2 C6_0 C -0.4190101188 0.7949616470 0.8442293424 C3 -0.1201610000 2 H7_0 H -0.5845014944 0.8107131629 0.7429823758 H 0.1201610000 0 O0_0 O -0.5549720614 0.4861329737 0.7667171944 O1 -0.3770620000 2 O1_0 O -0.3574116807 0.4748621140 0.8426139569 O1 -0.3770620000 2 C5_0 C -0.3299353288 0.7380110221 0.8946467043 C3 -0.1201610000 2 H4_0 H -0.2759007393 0.6015542898 0.9166955876 H 0.1201610000 0 H6_0 H -0.4080109321 0.8657381656 0.8526909574 H 0.1201610000 0 H5_0 H -0.2511459360 0.7650762829 0.9432709837 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_475 _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 3.9397511457 _cell_length_b 7.2155338251 _cell_length_c 82.8681349542 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0666119212 -0.0668091994 0.2955979975 S2 -0.0456008000 3 C8_0 C 0.2276627549 -0.2819832405 0.3005999846 C3 0.4517458000 2 C11_0 C 0.1728314684 -0.0923928578 0.2753535805 C3 0.0995224000 2 N0_0 N 0.2270997174 -0.3650570283 0.3154713546 N -0.5066723000 2 C9_0 C 0.3664953107 -0.3683330280 0.2869244997 C3 -0.4854364000 2 C1_0 C 0.0870100408 0.0527750253 0.2632312503 C4 -0.1639421000 3 C10_0 C 0.3313809680 -0.2582747444 0.2727326632 C3 -0.1193350000 2 C2_0 C 0.1056697043 -0.3094392312 0.3301832024 C3 0.4659746000 2 H0_0 H 0.3350928547 -0.4960857259 0.3161844167 H 0.3325750000 0 C0_0 C 0.5256289821 -0.5427586121 0.2874663853 C2 0.5043514000 1 H1_0 H 0.2239993014 0.1828831667 0.2655302015 H 0.0677642000 0 H2_0 H -0.1844509533 0.0863576467 0.2635412625 H 0.0677642000 0 H3_0 H 0.1509352244 0.0021634971 0.2511081278 H 0.0677642000 0 H8_0 H 0.4225471708 -0.3019726650 0.2609544798 H 0.1201610000 0 C3_0 C 0.1418466934 -0.4285859141 0.3439494173 C3 -0.3694294000 2 C7_0 C -0.0571582566 -0.1374421211 0.3327983930 C3 -0.1393062000 2 N2_0 N 0.6613557370 -0.6871013341 0.2880815827 N -0.4826460000 1 N1_0 N 0.3082335109 -0.6052097085 0.3432123280 N 0.6580224000 2 C4_0 C 0.0200660993 -0.3737842419 0.3591513093 C3 -0.0094750000 2 C6_0 C -0.1786147718 -0.0871666416 0.3478614896 C3 -0.1201610000 2 H7_0 H -0.0907533491 -0.0405990312 0.3228737961 H 0.1201610000 0 O0_0 O 0.4275007436 -0.6622975456 0.3298814998 O1 -0.3770620000 2 O1_0 O 0.3361868638 -0.6995458303 0.3557704632 O1 -0.3770620000 2 C5_0 C -0.1409697965 -0.2055812229 0.3612034173 C3 -0.1201610000 2 H4_0 H 0.0594340559 -0.4676685216 0.3692174319 H 0.1201610000 0 H6_0 H -0.3072390312 0.0457956177 0.3491917514 H 0.1201610000 0 H5_0 H -0.2380632783 -0.1669221763 0.3730323412 H 0.1201610000 0 H5_1 H -0.1204192404 0.1676738018 0.3796470153 H 0.1201610000 0 C5_1 C -0.2249395167 0.2043457955 0.3913820661 C3 -0.1201610000 2 C4_1 C -0.3844190410 0.3729635380 0.3934586103 C3 -0.0094750000 2 C6_1 C -0.1982636973 0.0830621693 0.4045872487 C3 -0.1201610000 2 C3_1 C -0.5154797396 0.4252581095 0.4085521569 C3 -0.3694294000 2 H4_1 H -0.4150389998 0.4692373554 0.3834952075 H 0.1201610000 0 C7_1 C -0.3294001664 0.1307634192 0.4195309146 C3 -0.1393062000 2 H6_1 H -0.0705028364 -0.0501313012 0.4032534554 H 0.1201610000 0 N1_1 N -0.6800659306 0.6023929883 0.4093057938 N 0.6580224000 2 C2_1 C -0.4910522088 0.3030241381 0.4221693484 C3 0.4659746000 2 H7_1 H -0.3041217843 0.0317177069 0.4293458447 H 0.1201610000 0 O0_1 O -0.8043603435 0.6581833506 0.4225695971 O1 -0.3770620000 2 O1_1 O -0.7016548126 0.6983853730 0.3968130104 O1 -0.3770620000 2 N0_1 N -0.6220605129 0.3560928610 0.4367679762 N -0.5066723000 2 C8_1 C -0.6386690231 0.2688171585 0.4514294444 C3 0.4517458000 2 H0_1 H -0.7253877146 0.4882845110 0.4361339105 H 0.3325750000 0 S0_1 S -0.4859501506 0.0515759330 0.4563124251 S2 -0.0456008000 3 C9_1 C -0.7894821490 0.3521060943 0.4649658044 C3 -0.4854364000 2 C11_1 C -0.6117829681 0.0719056071 0.4763429929 C3 0.0995224000 2 C0_1 C -0.9519213642 0.5255007111 0.4642171892 C2 0.5043514000 1 C10_1 C -0.7693285650 0.2381203601 0.4790020206 C3 -0.1193350000 2 C1_1 C -0.5431876120 -0.0787700686 0.4881930224 C4 -0.1639421000 3 N2_1 N -1.0916290305 0.6684878811 0.4632770719 N -0.4826460000 1 H8_1 H -0.8729449250 0.2782754188 0.4906514450 H 0.1201610000 0 H1_1 H -0.6676954822 -0.0464354486 0.4997085128 H 0.0677642000 0 H2_1 H -0.2699834845 -0.0956571808 0.4903814297 H 0.0677642000 0 H3_1 H -0.6388120776 -0.2125644537 0.4838674512 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_476 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9264714142 _cell_length_b 7.2687928182 _cell_length_c 82.3505243523 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.3699984387 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5607087655 0.9797555409 -0.0807471932 S2 -0.0456008000 3 C8_0 C -0.7125797095 1.1960943905 -0.0756290187 C3 0.4517458000 2 C11_0 C -0.6739927677 1.0013698161 -0.1008040146 C3 0.0995224000 2 N0_0 N -0.6996650758 1.2820517179 -0.0608607101 N -0.5066723000 2 C9_0 C -0.8545454786 1.2800292173 -0.0891150239 C3 -0.4854364000 2 C1_0 C -0.5995558438 0.8513674291 -0.1127738095 C4 -0.1639421000 3 C10_0 C -0.8275104868 1.1672940554 -0.1033092216 C3 -0.1193350000 2 C2_0 C -0.5733624722 1.2275261458 -0.0463859167 C3 0.4659746000 2 H0_0 H -0.7974541553 1.4145883359 -0.0600604618 H 0.3325750000 0 C0_0 C -1.0153579088 1.4529728355 -0.0882746795 C2 0.5043514000 1 H1_0 H -0.7147996074 0.8840610665 -0.1243247149 H 0.0677642000 0 H2_0 H -0.7019228072 0.7192387066 -0.1083522252 H 0.0677642000 0 H3_0 H -0.3240179753 0.8328264840 -0.1151060183 H 0.0677642000 0 H8_0 H -0.9235624991 1.2083019444 -0.1149455006 H 0.1201610000 0 C3_0 C -0.5918735245 1.3494415805 -0.0326546759 C3 -0.3694294000 2 C7_0 C -0.4223772119 1.0535542703 -0.0440178078 C3 -0.1393062000 2 N2_0 N -1.1549166589 1.5953930589 -0.0873775067 N -0.4826460000 1 N1_0 N -0.7513982817 1.5269660140 -0.0330615253 N 0.6580224000 2 C4_0 C -0.4603548527 1.2961779536 -0.0177918377 C3 -0.0094750000 2 C6_0 C -0.2930766726 1.0041142445 -0.0292724053 C3 -0.1201610000 2 H7_0 H -0.4055389717 0.9540782137 -0.0538752996 H 0.1201610000 0 O0_0 O -0.8721516096 1.5837536782 -0.0461884668 O1 -0.3770620000 2 O1_0 O -0.7730918608 1.6219451371 -0.0204415218 O1 -0.3770620000 2 C5_0 C -0.3100617607 1.1261921074 -0.0160449103 C3 -0.1201610000 2 H4_0 H -0.4795311268 1.3916630538 -0.0076669971 H 0.1201610000 0 H6_0 H -0.1751751542 0.8692572598 -0.0281052441 H 0.1201610000 0 H5_0 H -0.2087790641 1.0886980194 -0.0044270409 H 0.1201610000 0 H8_1 H -0.4036572010 1.1515201432 -0.1338318671 H 0.1201610000 0 C10_1 C -0.2898774308 1.1922374153 -0.1455741233 C3 -0.1193350000 2 C9_1 C -0.2962246695 1.0795270946 -0.1597443813 C3 -0.4854364000 2 C11_1 C -0.1316055238 1.3579287104 -0.1482341210 C3 0.0995224000 2 C0_1 C -0.4560843599 0.9066722573 -0.1604861662 C2 0.5043514000 1 C8_1 C -0.1342458027 1.1633417231 -0.1733902248 C3 0.4517458000 2 S0_1 S 0.0120712290 1.3793276713 -0.1684249911 S2 -0.0456008000 3 C1_1 C -0.0750830470 1.5076669391 -0.1363028558 C4 -0.1639421000 3 N2_1 N -0.5934507520 0.7641243900 -0.1613833720 N -0.4826460000 1 N0_1 N -0.1045290369 1.0776660090 -0.1882076926 N -0.5066723000 2 H1_1 H -0.1690118687 1.6401105162 -0.1406463187 H 0.0677642000 0 H2_1 H -0.2096036887 1.4751128831 -0.1246732681 H 0.0677642000 0 H3_1 H 0.1969745874 1.5254595470 -0.1341602522 H 0.0677642000 0 C2_1 C 0.0375006740 1.1319272477 -0.2029442506 C3 0.4659746000 2 H0_1 H -0.2073292419 0.9464015123 -0.1888931030 H 0.3325750000 0 C3_1 C 0.0268883847 1.0110875329 -0.2167083812 C3 -0.3694294000 2 C7_1 C 0.1981155735 1.3041195955 -0.2055582987 C3 -0.1393062000 2 N1_1 N -0.1297715712 0.8327486445 -0.2158459642 N 0.6580224000 2 C4_1 C 0.1651228859 1.0658475520 -0.2320041466 C3 -0.0094750000 2 C6_1 C 0.3371707011 1.3541832781 -0.2206734881 C3 -0.1201610000 2 H7_1 H 0.2148887853 1.4014745237 -0.1956044566 H 0.1201610000 0 O0_1 O -0.2718277447 0.7782220698 -0.2025537444 O1 -0.3770620000 2 O1_1 O -0.1261491455 0.7342870249 -0.2282639185 O1 -0.3770620000 2 C5_1 C 0.3199465835 1.2353101659 -0.2340599771 C3 -0.1201610000 2 H4_1 H 0.1427514852 0.9713342894 -0.2421336069 H 0.1201610000 0 H6_1 H 0.4621841899 1.4875868053 -0.2220288373 H 0.1201610000 0 H5_1 H 0.4241314113 1.2751443356 -0.2460150850 H 0.1201610000 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 7.5620131085 _cell_length_b 42.5025418111 _cell_length_c 8.4258704132 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.9386926972 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6292117072 0.6657042606 0.3111596724 S2 -0.0456008000 3 C8_0 C -0.6659775257 0.6442098921 0.1244807304 C3 0.4517458000 2 C11_0 C -0.6402300660 0.7014442205 0.2067480095 C3 0.0995224000 2 N0_0 N -0.6718577103 0.6121563368 0.1083353695 N -0.5066723000 2 C9_0 C -0.6850378483 0.6645200298 -0.0141686952 C3 -0.4854364000 2 C1_0 C -0.6144329894 0.7313475308 0.3077922451 C4 -0.1639421000 3 C10_0 C -0.6718651668 0.6969141483 0.0348331051 C3 -0.1193350000 2 C2_0 C -0.6682268121 0.5885970736 0.2206397904 C3 0.4659746000 2 H0_0 H -0.6838798158 0.6030493293 -0.0106339914 H 0.3325750000 0 C0_0 C -0.7028857865 0.6533721022 -0.1784306620 C2 0.5043514000 1 H1_0 H -0.6568969167 0.7513892122 0.2152004401 H 0.0677642000 0 H2_0 H -0.4586551683 0.7346172792 0.4125715998 H 0.0677642000 0 H3_0 H -0.7106139358 0.7319159134 0.3732276336 H 0.0677642000 0 H8_0 H -0.6883786105 0.7158296794 -0.0576963139 H 0.1201610000 0 C3_0 C -0.6853116011 0.5564193280 0.1637000473 C3 -0.3694294000 2 C7_0 C -0.6491274048 0.5940846922 0.3935289511 C3 -0.1393062000 2 N2_0 N -0.7108549933 0.6434771477 -0.3114324161 N -0.4826460000 1 N1_0 N -0.7084956447 0.5475255318 -0.0093058619 N 0.6580224000 2 C4_0 C -0.6787111627 0.5318407079 0.2779027563 C3 -0.0094750000 2 C6_0 C -0.6411098798 0.5695069706 0.5044697001 C3 -0.1201610000 2 H7_0 H -0.6419549887 0.6178872429 0.4435752528 H 0.1201610000 0 O0_0 O -0.7397019608 0.5194471343 -0.0565018475 O1 -0.3770620000 2 O1_0 O -0.6958269101 0.5684139760 -0.1111183631 O1 -0.3770620000 2 C5_0 C -0.6542821312 0.5381271768 0.4478064089 C3 -0.1201610000 2 H4_0 H -0.6918043653 0.5078999537 0.2279109336 H 0.1201610000 0 H6_0 H -0.6264589428 0.5748054790 0.6366218838 H 0.1201610000 0 H5_0 H -0.6469238060 0.5189537894 0.5363200243 H 0.1201610000 0 H3_1 H -0.4106390875 0.6896150174 0.6980285520 H 0.0677642000 0 C1_1 C -0.2576323661 0.6968809245 0.7938722818 C4 -0.1639421000 3 C11_1 C -0.2053595340 0.6867667149 0.9796396730 C3 0.0995224000 2 H1_1 H -0.2472042738 0.7225844007 0.7900282038 H 0.0677642000 0 H2_1 H -0.1559001994 0.6868991524 0.7479759332 H 0.0677642000 0 S0_1 S -0.2077624990 0.6471991222 1.0296507868 S2 -0.0456008000 3 C10_1 C -0.1538279498 0.7049357043 1.1285864214 C3 -0.1193350000 2 C8_1 C -0.1487705441 0.6547134470 1.2505977649 C3 0.4517458000 2 C9_1 C -0.1197744816 0.6872015392 1.2845776518 C3 -0.4854364000 2 H8_1 H -0.1367433390 0.7304030085 1.1294832996 H 0.1201610000 0 N0_1 N -0.1395563466 0.6328498445 1.3738313130 N -0.5066723000 2 C0_1 C -0.0600904147 0.7020549220 1.4510975574 C2 0.5043514000 1 C2_1 C -0.1492722488 0.6006384380 1.3670373431 C3 0.4659746000 2 H0_1 H -0.1209905647 0.6411836212 1.4959040706 H 0.3325750000 0 N2_1 N -0.0085750016 0.7162746817 1.5848319876 N -0.4826460000 1 C3_1 C -0.1427067061 0.5828347906 1.5147563702 C3 -0.3694294000 2 C7_1 C -0.1658810899 0.5831440786 1.2177820554 C3 -0.1393062000 2 N1_1 N -0.1371701541 0.5972697246 1.6709916026 N 0.6580224000 2 C4_1 C -0.1462589102 0.5497433962 1.5104540753 C3 -0.0094750000 2 C6_1 C -0.1742703564 0.5506397051 1.2148243612 C3 -0.1201610000 2 H7_1 H -0.1691717346 0.5949809277 1.1021401621 H 0.1201610000 0 O0_1 O -0.1369637934 0.6270420539 1.6809572007 O1 -0.3770620000 2 O1_1 O -0.1356821954 0.5804287660 1.7928510583 O1 -0.3770620000 2 C5_1 C -0.1628163627 0.5335829485 1.3620655682 C3 -0.1201610000 2 H4_1 H -0.1368864397 0.5375652040 1.6276333238 H 0.1201610000 0 H6_1 H -0.1879402984 0.5381966468 1.0965735175 H 0.1201610000 0 H5_1 H -0.1674287819 0.5079997079 1.3573202048 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_478 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.0995771800 _cell_length_b 8.1332729355 _cell_length_c 11.1286430260 _cell_angle_alpha 74.3594999040 _cell_angle_beta 106.3197762525 _cell_angle_gamma 91.4912070705 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8724500642 0.9010076386 0.6654865348 S2 -0.0456008000 3 C8_0 C 0.8429595624 1.1214588184 0.6189832069 C3 0.4517458000 2 C11_0 C 1.0023822120 0.8937057871 0.8248019723 C3 0.0995224000 2 N0_0 N 0.7427345432 1.2240412926 0.4992275335 N -0.5066723000 2 C9_0 C 0.9351810242 1.1868054918 0.7242850146 C3 -0.4854364000 2 C1_0 C 1.0698744104 0.7274279711 0.9249859590 C4 -0.1639421000 3 C10_0 C 1.0246732043 1.0552621185 0.8398557341 C3 -0.1193350000 2 C2_0 C 0.6543864004 1.1889960691 0.3833241541 C3 0.4659746000 2 H0_0 H 0.7312734613 1.3539528532 0.4904196128 H 0.3325750000 0 C0_0 C 0.9375487872 1.3628540656 0.7148724068 C2 0.5043514000 1 H1_0 H 1.1390727731 0.6399350376 0.8882917638 H 0.0677642000 0 H2_0 H 0.9461093199 0.6618592671 0.9548291497 H 0.0677642000 0 H3_0 H 1.1768416810 0.7485558603 1.0113736024 H 0.0677642000 0 H8_0 H 1.1027189637 1.0811112501 0.9314146709 H 0.1201610000 0 C3_0 C 0.5693657864 1.3261672711 0.2692186137 C3 -0.3694294000 2 C7_0 C 0.6433068450 1.0217828556 0.3676096399 C3 -0.1393062000 2 N2_0 N 0.9387556240 1.5097361846 0.7058682670 N -0.4826460000 1 N1_0 N 0.5717427914 1.5018618301 0.2704223370 N 0.6580224000 2 C4_0 C 0.4823957494 1.2930011615 0.1485962005 C3 -0.0094750000 2 C6_0 C 0.5570919954 0.9920136357 0.2479450806 C3 -0.1201610000 2 H7_0 H 0.7041529526 0.9123236848 0.4503447910 H 0.1201610000 0 O0_0 O 0.6337417805 1.5397308670 0.3774766974 O1 -0.3770620000 2 O1_0 O 0.5125088630 1.6155194668 0.1651042590 O1 -0.3770620000 2 C5_0 C 0.4762831815 1.1280438192 0.1372038540 C3 -0.1201610000 2 H4_0 H 0.4218683421 1.4011303157 0.0647484680 H 0.1201610000 0 H6_0 H 0.5528399982 0.8608381379 0.2408013393 H 0.1201610000 0 H5_0 H 0.4113996823 1.1048609846 0.0426444084 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_479 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 25.1943720975 _cell_length_b 3.9792786668 _cell_length_c 46.3514579222 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.6300846403 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2778547223 0.2729500215 -0.9623375038 S2 -0.0456008000 3 C8_0 C 0.2275924818 0.0949469645 -0.9424649199 C3 0.4517458000 2 C11_0 C 0.3225630869 0.2676672438 -0.9336636424 C3 0.0995224000 2 N0_0 N 0.1811838820 0.0070350021 -0.9567128986 N -0.5066723000 2 C9_0 C 0.2447791049 0.0394334816 -0.9140815161 C3 -0.4854364000 2 C1_0 C 0.3784266549 0.3826292171 -0.9370728866 C4 -0.1639421000 3 C10_0 C 0.2987981840 0.1413542356 -0.9095396471 C3 -0.1193350000 2 C2_0 C 0.1295577159 0.0452983897 -0.9482218230 C3 0.4659746000 2 H0_0 H 0.1835056942 -0.0985321148 -0.9769990729 H 0.3325750000 0 C0_0 C 0.2144696404 -0.1249400778 -0.8929242965 C2 0.5043514000 1 H1_0 H 0.3804496651 0.6487727603 -0.9431967667 H 0.0677642000 0 H2_0 H 0.3986708339 0.2374362178 -0.9539015090 H 0.0677642000 0 H3_0 H 0.3999189402 0.3470208752 -0.9165978204 H 0.0677642000 0 H8_0 H 0.3197871087 0.1142676785 -0.8890419735 H 0.1201610000 0 C3_0 C 0.0866944707 -0.0823381782 -0.9656031551 C3 -0.3694294000 2 C7_0 C 0.1160860661 0.2156754549 -0.9226320117 C3 -0.1393062000 2 N2_0 N 0.1895591675 -0.2653796238 -0.8754638782 N -0.4826460000 1 N1_0 N 0.0954148896 -0.2583856711 -0.9921208366 N 0.6580224000 2 C4_0 C 0.0336478062 -0.0425527792 -0.9570615301 C3 -0.0094750000 2 C6_0 C 0.0636502320 0.2520272181 -0.9146960041 C3 -0.1201610000 2 H7_0 H 0.1473422607 0.3249542235 -0.9092574755 H 0.1201610000 0 O0_0 O 0.1426273826 -0.2973458959 -1.0010225969 O1 -0.3770620000 2 O1_0 O 0.0569388901 -0.3724629875 -1.0060053803 O1 -0.3770620000 2 C5_0 C 0.0219312372 0.1225557498 -0.9317186248 C3 -0.1201610000 2 H4_0 H 0.0027115642 -0.1457895316 -0.9709829434 H 0.1201610000 0 H6_0 H 0.0546221134 0.3877989226 -0.8949443811 H 0.1201610000 0 H5_0 H -0.0189650491 0.1562606038 -0.9250164888 H 0.1201610000 0 H6_1 H 0.3114306615 0.6637568538 -0.8596797978 H 0.1201610000 0 C6_1 C 0.3189123699 0.5244437959 -0.8398206682 C3 -0.1201610000 2 C5_1 C 0.2759776459 0.4056457904 -0.8236455205 C3 -0.1201610000 2 C7_1 C 0.3708813211 0.4732466825 -0.8309482700 C3 -0.1393062000 2 C4_1 C 0.2861541890 0.2361562425 -0.7981839774 C3 -0.0094750000 2 H5_1 H 0.2354434687 0.4502549629 -0.8310643212 H 0.1201610000 0 C2_1 C 0.3827225804 0.2981540105 -0.8052104633 C3 0.4659746000 2 H7_1 H 0.4030370800 0.5748844967 -0.8437319098 H 0.1201610000 0 C3_1 C 0.3386769523 0.1806474100 -0.7887712722 C3 -0.3694294000 2 H4_1 H 0.2543164092 0.1445496199 -0.7846539300 H 0.1201610000 0 N0_1 N 0.4339341745 0.2463546488 -0.7957942930 N -0.5066723000 2 N1_1 N 0.3454354845 -0.0018972628 -0.7622711451 N 0.6580224000 2 C8_1 C 0.4810440588 0.3251514305 -0.8092073080 C3 0.4517458000 2 H0_1 H 0.4351921851 0.1438070860 -0.7753504426 H 0.3325750000 0 O0_1 O 0.3058494591 -0.1149176207 -0.7498359777 O1 -0.3770620000 2 O1_1 O 0.3920096822 -0.0466334159 -0.7521062116 O1 -0.3770620000 2 S0_1 S 0.5317687870 0.4950222557 -0.7884735129 S2 -0.0456008000 3 C9_1 C 0.4981994516 0.2703848397 -0.8374034357 C3 -0.4854364000 2 C11_1 C 0.5766417074 0.4854820929 -0.8166009143 C3 0.0995224000 2 C0_1 C 0.4675931615 0.1136201736 -0.8592285651 C2 0.5043514000 1 C10_1 C 0.5526064412 0.3649910041 -0.8411435412 C3 -0.1193350000 2 C1_1 C 0.6328204079 0.5948825486 -0.8126102752 C4 -0.1639421000 3 N2_1 N 0.4426630969 -0.0204891256 -0.8773421988 N -0.4826460000 1 H8_1 H 0.5736825199 0.3364079455 -0.8613643835 H 0.1201610000 0 H1_1 H 0.6355784836 0.8640558166 -0.8076493718 H 0.0677642000 0 H2_1 H 0.6546046237 0.5438620620 -0.8324986908 H 0.0677642000 0 H3_1 H 0.6523284926 0.4617599362 -0.7946335061 H 0.0677642000 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 20.6232715370 _cell_length_b 3.8774019895 _cell_length_c 15.1423946589 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.5975763729 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8157166997 0.7938682248 -0.0644878908 S2 -0.0456008000 3 C8_0 C -0.7951319358 0.6721905369 0.0463622033 C3 0.4517458000 2 C11_0 C -0.8959750328 0.6453662623 -0.0719224595 C3 0.0995224000 2 N0_0 N -0.7365712518 0.7258317017 0.1023083386 N -0.5066723000 2 C9_0 C -0.8490378663 0.5144147439 0.0756980316 C3 -0.4854364000 2 C1_0 C -0.9436762996 0.6841094655 -0.1568657325 C4 -0.1639421000 3 C10_0 C -0.9057161135 0.5015561108 0.0073443852 C3 -0.1193350000 2 C2_0 C -0.6786705469 0.8715146943 0.0880381480 C3 0.4659746000 2 H0_0 H -0.7346725408 0.6595226575 0.1690892414 H 0.3325750000 0 C0_0 C -0.8461528822 0.3863156504 0.1632141946 C2 0.5043514000 1 H1_0 H -0.9249921704 0.5619861136 -0.2131057432 H 0.0677642000 0 H2_0 H -0.9528458410 0.9567850468 -0.1742546373 H 0.0677642000 0 H3_0 H -0.9907187864 0.5638307973 -0.1496904464 H 0.0677642000 0 H8_0 H -0.9515966866 0.3811739553 0.0171529031 H 0.1201610000 0 C3_0 C -0.6265950980 0.9297498003 0.1621029927 C3 -0.3694294000 2 C7_0 C -0.6666009664 0.9698463531 0.0024346594 C3 -0.1393062000 2 N2_0 N -0.8427246768 0.2793408283 0.2362419300 N -0.4826460000 1 N1_0 N -0.6310143358 0.8294629162 0.2520500763 N 0.6580224000 2 C4_0 C -0.5673911020 1.0851678619 0.1488207131 C3 -0.0094750000 2 C6_0 C -0.6078241930 1.1214978421 -0.0090634928 C3 -0.1201610000 2 H7_0 H -0.7028693198 0.9191378292 -0.0569412538 H 0.1201610000 0 O0_0 O -0.6815625901 0.6696874106 0.2676403028 O1 -0.3770620000 2 O1_0 O -0.5845204016 0.8979120877 0.3134579780 O1 -0.3770620000 2 C5_0 C -0.5577952675 1.1822716908 0.0643105652 C3 -0.1201610000 2 H4_0 H -0.5293070034 1.1250955376 0.2067603201 H 0.1201610000 0 H6_0 H -0.6008166029 1.1915295655 -0.0764919203 H 0.1201610000 0 H5_0 H -0.5114820441 1.3007123100 0.0555887195 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_481 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9482398365 _cell_length_b 14.0248169165 _cell_length_c 22.1702673010 _cell_angle_alpha 102.1584735887 _cell_angle_beta 91.8130213970 _cell_angle_gamma 93.4374977801 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3799418590 0.7732260533 0.8573398967 S2 -0.0456008000 3 C8_0 C 0.4501179129 0.8909007135 0.8465515651 C3 0.4517458000 2 C11_0 C 0.5702063630 0.8013963641 0.9310620006 C3 0.0995224000 2 N0_0 N 0.3724251765 0.9231431532 0.7938059909 N -0.5066723000 2 C9_0 C 0.6186524519 0.9501793921 0.8992787691 C3 -0.4854364000 2 C1_0 C 0.5944758022 0.7243143644 0.9678903327 C4 -0.1639421000 3 C10_0 C 0.6834087669 0.8977710984 0.9467698279 C3 -0.1193350000 2 C2_0 C 0.2063399319 0.8758519501 0.7393658487 C3 0.4659746000 2 H0_0 H 0.4749311380 0.9916447505 0.7907698417 H 0.3325750000 0 C0_0 C 0.7257729328 1.0490365789 0.9035507804 C2 0.5043514000 1 H1_0 H 0.7120950115 0.6601327556 0.9416798528 H 0.0677642000 0 H2_0 H 0.3427634717 0.6994219965 0.9807921155 H 0.0677642000 0 H3_0 H 0.7485201968 0.7542019242 1.0105007118 H 0.0677642000 0 H8_0 H 0.8114148813 0.9307090752 0.9910082275 H 0.1201610000 0 C3_0 C 0.2080116555 0.9199297467 0.6865827950 C3 -0.3694294000 2 C7_0 C 0.0293933877 0.7831669550 0.7317424549 C3 -0.1393062000 2 N2_0 N 0.8214991129 1.1309889830 0.9076079724 N -0.4826460000 1 N1_0 N 0.3947390906 1.0106091637 0.6862388590 N 0.6580224000 2 C4_0 C 0.0386616247 0.8721906656 0.6305913446 C3 -0.0094750000 2 C6_0 C -0.1315881852 0.7370466028 0.6759964767 C3 -0.1201610000 2 H7_0 H 0.0110092457 0.7463053403 0.7701535449 H 0.1201610000 0 O0_0 O 0.5398055251 1.0597749670 0.7359887844 O1 -0.3770620000 2 O1_0 O 0.4169810826 1.0387183533 0.6366582810 O1 -0.3770620000 2 C5_0 C -0.1281114911 0.7812636084 0.6248235664 C3 -0.1201610000 2 H4_0 H 0.0462678831 0.9098422767 0.5925079985 H 0.1201610000 0 H6_0 H -0.2653112919 0.6658617587 0.6723509388 H 0.1201610000 0 H5_0 H -0.2560347955 0.7433630994 0.5814577181 H 0.1201610000 0 O1_1 O 0.8583906872 0.5844814049 0.8286959315 O1 -0.3770620000 2 N1_1 N 0.6514771437 0.5347243365 0.7888625674 N 0.6580224000 2 O0_1 O 0.5707635644 0.5636459058 0.7401904018 O1 -0.3770620000 2 C3_1 C 0.5064866392 0.4432702933 0.7979823777 C3 -0.3694294000 2 C2_1 C 0.2978271175 0.3770192431 0.7512631526 C3 0.4659746000 2 C4_1 C 0.5894069213 0.4187675098 0.8547360293 C3 -0.0094750000 2 N0_1 N 0.2140244121 0.4029646516 0.6966692722 N -0.5066723000 2 C7_1 C 0.1887797352 0.2865492046 0.7651760037 C3 -0.1393062000 2 C5_1 C 0.4750224235 0.3300940633 0.8666946901 C3 -0.1201610000 2 H4_1 H 0.7519755232 0.4713529299 0.8879278060 H 0.1201610000 0 C8_1 C 0.0478649298 0.3512024291 0.6434533313 C3 0.4517458000 2 H0_1 H 0.3147937857 0.4727525067 0.6960467284 H 0.3325750000 0 C6_1 C 0.2746681334 0.2639068479 0.8212147575 C3 -0.1201610000 2 H7_1 H 0.0282107887 0.2331487402 0.7322144265 H 0.1201610000 0 H5_1 H 0.5453040121 0.3101728982 0.9099959145 H 0.1201610000 0 S0_1 S -0.1377449425 0.2338162233 0.6317971446 S2 -0.0456008000 3 C9_1 C 0.0088851130 0.3882755672 0.5896994408 C3 -0.4854364000 2 H6_1 H 0.1807780422 0.1940069969 0.8303782668 H 0.1201610000 0 C11_1 C -0.2616632261 0.2324001359 0.5557131292 C3 0.0995224000 2 C0_1 C 0.1470228074 0.4815953410 0.5852745685 C2 0.5043514000 1 C10_1 C -0.1672894200 0.3194226757 0.5402259206 C3 -0.1193350000 2 C1_1 C -0.4396046347 0.1420356741 0.5172974161 C4 -0.1639421000 3 N2_1 N 0.2692805222 0.5587243503 0.5826384645 N -0.4826460000 1 H8_1 H -0.2198194499 0.3360382722 0.4951210696 H 0.1201610000 0 H1_1 H -0.6691923278 0.1195689506 0.5388471951 H 0.0677642000 0 H2_1 H -0.2771142227 0.0798855863 0.5107017360 H 0.0677642000 0 H3_1 H -0.5111715426 0.1544908301 0.4715966222 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_482 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4290826548 _cell_length_b 11.2865679981 _cell_length_c 13.7523032925 _cell_angle_alpha 113.8841211401 _cell_angle_beta 94.6775221903 _cell_angle_gamma 94.0524953981 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7196080578 0.7277753839 0.5202006211 S2 -0.0456008000 3 C8_0 C 0.8950382002 0.6913586137 0.5700273847 C3 0.4517458000 2 C11_0 C 0.8199079926 0.8190347935 0.4636565126 C3 0.0995224000 2 N0_0 N 0.9092435873 0.6132741517 0.6240371339 N -0.5066723000 2 C9_0 C 1.0279908019 0.7495877857 0.5435041429 C3 -0.4854364000 2 C1_0 C 0.7271028813 0.8759593990 0.3993792937 C4 -0.1639421000 3 C10_0 C 0.9822274168 0.8219930191 0.4832594125 C3 -0.1193350000 2 C2_0 C 0.7989283238 0.5602208286 0.6674207284 C3 0.4659746000 2 H0_0 H 1.0233369744 0.5909348788 0.6393013404 H 0.3325750000 0 C0_0 C 1.1867933671 0.7327958200 0.5716752767 C2 0.5043514000 1 H1_0 H 0.8070591935 0.9438550075 0.3817824505 H 0.0677642000 0 H2_0 H 0.6319693322 0.9297338260 0.4419103649 H 0.0677642000 0 H3_0 H 0.6711580903 0.7998044437 0.3221535627 H 0.0677642000 0 H8_0 H 1.0679328042 0.8721039017 0.4537256688 H 0.1201610000 0 C3_0 C 0.8471484460 0.4777551869 0.7184879190 C3 -0.3694294000 2 C7_0 C 0.6364577446 0.5832260294 0.6657995617 C3 -0.1393062000 2 N2_0 N 1.3172421960 0.7152340342 0.5947106230 N -0.4826460000 1 N1_0 N 1.0081351865 0.4459779488 0.7256113942 N 0.6580224000 2 C4_0 C 0.7361042782 0.4245728450 0.7651374680 C3 -0.0094750000 2 C6_0 C 0.5294727892 0.5298633765 0.7123498959 C3 -0.1201610000 2 H7_0 H 0.5912091840 0.6451974555 0.6290391205 H 0.1201610000 0 O0_0 O 1.0402047783 0.3666962229 0.7642558882 O1 -0.3770620000 2 O1_0 O 1.1158988649 0.4989644751 0.6920052203 O1 -0.3770620000 2 C5_0 C 0.5783298482 0.4501236950 0.7629413174 C3 -0.1201610000 2 H4_0 H 0.7785808591 0.3635330959 0.8035950709 H 0.1201610000 0 H6_0 H 0.4053733241 0.5507047109 0.7089343829 H 0.1201610000 0 H5_0 H 0.4948514560 0.4091219281 0.8007462439 H 0.1201610000 0 C5_1 C 0.7318855284 1.0767957367 0.7284188427 C3 -0.1201610000 2 C4_1 C 0.5935926782 1.0379046582 0.7601164413 C3 -0.0094750000 2 C6_1 C 0.8787640692 1.0436571237 0.7599812475 C3 -0.1201610000 2 H5_1 H 0.7266959126 1.1342894766 0.6811587350 H 0.1201610000 0 C3_1 C 0.5984224163 0.9650965089 0.8221399254 C3 -0.3694294000 2 H4_1 H 0.4777628297 1.0639983321 0.7401290881 H 0.1201610000 0 C7_1 C 0.8863941212 0.9710101969 0.8203617001 C3 -0.1393062000 2 H6_1 H 0.9898337003 1.0765333155 0.7383773693 H 0.1201610000 0 N1_1 N 0.4479345710 0.9311690149 0.8517321033 N 0.6580224000 2 C2_1 C 0.7472223495 0.9285639314 0.8537498711 C3 0.4659746000 2 H7_1 H 1.0036189454 0.9504431515 0.8445883015 H 0.1201610000 0 O0_1 O 0.3236412371 0.9672384477 0.8227873723 O1 -0.3770620000 2 O1_1 O 0.4449640431 0.8651464953 0.9077560104 O1 -0.3770620000 2 N0_1 N 0.7504510409 0.8572964182 0.9140633026 N -0.5066723000 2 C8_1 C 0.8704675828 0.7979206901 0.9432208485 C3 0.4517458000 2 H0_1 H 0.6374042493 0.8402820188 0.9334201208 H 0.3325750000 0 S0_1 S 1.0585834295 0.7857082235 0.9005068061 S2 -0.0456008000 3 C9_1 C 0.8533100979 0.7308998187 1.0089235351 C3 -0.4854364000 2 C11_1 C 1.1117582931 0.6874567694 0.9650169967 C3 0.0995224000 2 C0_1 C 0.7191162632 0.7254823924 1.0621463069 C2 0.5043514000 1 C10_1 C 0.9907776055 0.6679587171 1.0191027428 C3 -0.1193350000 2 C1_1 C 1.2717864418 0.6389562259 0.9595281899 C4 -0.1639421000 3 N2_1 N 0.6124803490 0.7187910293 1.1098983987 N -0.4826460000 1 H8_1 H 0.9981165726 0.6124217924 1.0676834456 H 0.1201610000 0 H1_1 H 1.3024582478 0.5971174419 0.8771977165 H 0.0677642000 0 H2_1 H 1.3670639078 0.7166946337 1.0084735441 H 0.0677642000 0 H3_1 H 1.2724979294 0.5628026736 0.9898276160 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_483 _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 3.8731193519 _cell_length_b 14.2707732854 _cell_length_c 21.0695284980 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9003002651 1.0444879949 0.3769366272 S2 -0.0456008000 3 C8_0 C 0.9202339752 0.9244803358 0.3673993462 C3 0.4517458000 2 C11_0 C 0.7246740495 1.0355197665 0.4524583726 C3 0.0995224000 2 N0_0 N 1.0546861882 0.8775133595 0.3161546500 N -0.5066723000 2 C9_0 C 0.7927945820 0.8795737422 0.4218622026 C3 -0.4854364000 2 C1_0 C 0.6306867239 1.1226899605 0.4876336425 C4 -0.1639421000 3 C10_0 C 0.6834924535 0.9438251952 0.4698557054 C3 -0.1193350000 2 C2_0 C 1.1529115555 0.9094021855 0.2573499150 C3 0.4659746000 2 H0_0 H 1.1069607061 0.8068304808 0.3217210525 H 0.3325750000 0 C0_0 C 0.7729999296 0.7812265371 0.4269912292 C2 0.5043514000 1 H1_0 H 0.4541206710 1.1668310916 0.4596546534 H 0.0677642000 0 H2_0 H 0.8584554627 1.1657026249 0.4989257114 H 0.0677642000 0 H3_0 H 0.5026073054 1.1044224190 0.5323999345 H 0.0677642000 0 H8_0 H 0.5714941164 0.9203455435 0.5145154786 H 0.1201610000 0 C3_0 C 1.3275926947 0.8485984361 0.2136690731 C3 -0.3694294000 2 C7_0 C 1.0882646740 1.0016665577 0.2363962744 C3 -0.1393062000 2 N2_0 N 0.7562875457 0.6994224113 0.4297609167 N -0.4826460000 1 N1_0 N 1.4175615758 0.7538412579 0.2291727337 N 0.6580224000 2 C4_0 C 1.4279670807 0.8808205204 0.1533545208 C3 -0.0094750000 2 C6_0 C 1.1892074645 1.0319683232 0.1769375624 C3 -0.1201610000 2 H7_0 H 0.9468599589 1.0504164393 0.2662549636 H 0.1201610000 0 O0_0 O 1.3115524376 0.7189065585 0.2808944928 O1 -0.3770620000 2 O1_0 O 1.6006254654 0.7078507901 0.1917193739 O1 -0.3770620000 2 C5_0 C 1.3612298517 0.9717743317 0.1347737703 C3 -0.1201610000 2 H4_0 H 1.5636660107 0.8316530862 0.1228333020 H 0.1201610000 0 H6_0 H 1.1331505946 1.1035642750 0.1625938292 H 0.1201610000 0 H5_0 H 1.4427197293 0.9975882357 0.0884821093 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_484 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.9666853584 _cell_length_b 3.8993667167 _cell_length_c 15.0653521183 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.6664765478 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2962070800 -0.0555315457 -0.0730131478 S2 -0.0456008000 3 C8_0 C -0.3012721786 0.0673828104 0.0371968750 C3 0.4517458000 2 C11_0 C -0.2761645564 0.0953635567 -0.0770120415 C3 0.0995224000 2 N0_0 N -0.3158415627 0.0136677086 0.0908845646 N -0.5066723000 2 C9_0 C -0.2878016474 0.2279226852 0.0688384556 C3 -0.4854364000 2 C1_0 C -0.2642738256 0.0567276209 -0.1599469034 C4 -0.1639421000 3 C10_0 C -0.2736911333 0.2411010858 0.0028080772 C3 -0.1193350000 2 C2_0 C -0.3302855014 -0.1367634405 0.0749509925 C3 0.4659746000 2 H0_0 H -0.3162981435 0.0866220381 0.1574383632 H 0.3325750000 0 C0_0 C -0.2885064479 0.3595368769 0.1562044907 C2 0.5043514000 1 H1_0 H -0.2619954472 -0.2144035901 -0.1769863220 H 0.0677642000 0 H2_0 H -0.2524983464 0.1762481646 -0.1502924341 H 0.0677642000 0 H3_0 H -0.2689658407 0.1785281311 -0.2173874515 H 0.0677642000 0 H8_0 H -0.2622320195 0.3630592084 0.0145669565 H 0.1201610000 0 C3_0 C -0.3433058333 -0.1845991981 0.1471989838 C3 -0.3694294000 2 C7_0 C -0.3332965665 -0.2493435530 -0.0106131652 C3 -0.1393062000 2 N2_0 N -0.2893760871 0.4700707458 0.2290074704 N -0.4826460000 1 N1_0 N -0.3423295665 -0.0635418479 0.2363301237 N 0.6580224000 2 C4_0 C -0.3580320527 -0.3469613889 0.1325393737 C3 -0.0094750000 2 C6_0 C -0.3479465837 -0.4067401661 -0.0235954025 C3 -0.1201610000 2 H7_0 H -0.3242271906 -0.2067954533 -0.0688013747 H 0.1201610000 0 O0_0 O -0.3295131262 0.0926609715 0.2533177992 O1 -0.3770620000 2 O1_0 O -0.3542247370 -0.1097897618 0.2955302125 O1 -0.3770620000 2 C5_0 C -0.3603989614 -0.4593064507 0.0482502092 C3 -0.1201610000 2 H4_0 H -0.3675530890 -0.3803788067 0.1889929117 H 0.1201610000 0 H6_0 H -0.3497110808 -0.4890093119 -0.0908374618 H 0.1201610000 0 H5_0 H -0.3718648915 -0.5854846931 0.0382140218 H 0.1201610000 0 H5_1 H -0.3803167498 -0.0847209462 -0.0547045313 H 0.1201610000 0 C5_1 C -0.3918322863 0.0402597008 -0.0643349520 C3 -0.1201610000 2 C4_1 C -0.3942721880 0.1544358962 -0.1483521821 C3 -0.0094750000 2 C6_1 C -0.4042733526 0.0895446899 0.0077423743 C3 -0.1201610000 2 C3_1 C -0.4090627729 0.3151374823 -0.1625485139 C3 -0.3694294000 2 H4_1 H -0.3847610607 0.1236747246 -0.2049602409 H 0.1201610000 0 C7_1 C -0.4189867960 0.2452608160 -0.0047849699 C3 -0.1393062000 2 H6_1 H -0.4024544519 0.0059191664 0.0747988836 H 0.1201610000 0 N1_1 N -0.4101123077 0.4381766172 -0.2514267008 N 0.6580224000 2 C2_1 C -0.4220805918 0.3591911796 -0.0900969903 C3 0.4659746000 2 H7_1 H -0.4280538846 0.2850381047 0.0535556637 H 0.1201610000 0 O0_1 O -0.3981900441 0.3963311952 -0.3107272213 O1 -0.3770620000 2 O1_1 O -0.4230216667 0.5917216225 -0.2680807642 O1 -0.3770620000 2 N0_1 N -0.4366122011 0.5068638380 -0.1056457613 N -0.5066723000 2 C8_1 C -0.4512204484 0.5549941703 -0.0518565830 C3 0.4517458000 2 H0_1 H -0.4362322144 0.5801176259 -0.1721345836 H 0.3325750000 0 S0_1 S -0.4560664001 0.4357692562 0.0587949010 S2 -0.0456008000 3 C9_1 C -0.4648979980 0.7066058196 -0.0836560215 C3 -0.4854364000 2 C11_1 C -0.4762729714 0.5768663384 0.0628187481 C3 0.0995224000 2 C0_1 C -0.4643095305 0.8400393779 -0.1707640419 C2 0.5043514000 1 C10_1 C -0.4790034507 0.7139144800 -0.0175544218 C3 -0.1193350000 2 C1_1 C -0.4879984775 0.5454106867 0.1465264516 C4 -0.1639421000 3 N2_1 N -0.4634932782 0.9551406596 -0.2430677439 N -0.4826460000 1 H8_1 H -0.4907819835 0.8186086872 -0.0301037789 H 0.1201610000 0 H1_1 H -0.4832738154 0.6789279902 0.2021627911 H 0.0677642000 0 H2_1 H -0.4900341802 0.2767270854 0.1669149351 H 0.0677642000 0 H3_1 H -0.4998885175 0.6577859227 0.1361534899 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_485 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.7768105332 _cell_length_b 4.0893194089 _cell_length_c 35.4556287265 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.6435846187 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6862023070 1.0503070012 -0.7713855196 S2 -0.0456008000 3 C8_0 C 0.6431639678 1.2546874325 -0.7666206238 C3 0.4517458000 2 C11_0 C 0.6650567083 0.9936316787 -0.7165338196 C3 0.0995224000 2 N0_0 N 0.6430477237 1.3782339516 -0.8029769890 N -0.5066723000 2 C9_0 C 0.6133928916 1.2786839617 -0.7235603757 C3 -0.4854364000 2 C1_0 C 0.6892824183 0.8251122857 -0.6983416167 C4 -0.1639421000 3 C10_0 C 0.6262177750 1.1266587361 -0.6954357648 C3 -0.1193350000 2 C2_0 C 0.6130128778 1.3421616225 -0.8151360164 C3 0.4659746000 2 H0_0 H 0.6685974423 1.5035908481 -0.8250539936 H 0.3325750000 0 C0_0 C 0.5761141046 1.4538226916 -0.7097297979 C2 0.5043514000 1 H1_0 H 0.6684181881 0.7373535186 -0.6658902762 H 0.0677642000 0 H2_0 H 0.7118647537 0.9903351459 -0.6962353987 H 0.0677642000 0 H3_0 H 0.7062173514 0.6133056328 -0.7178011090 H 0.0677642000 0 H8_0 H 0.6074832587 1.1247049275 -0.6607197947 H 0.1201610000 0 C3_0 C 0.6167686734 1.4921639405 -0.8533569562 C3 -0.3694294000 2 C7_0 C 0.5773046434 1.1502448231 -0.7911997633 C3 -0.1393062000 2 N2_0 N 0.5456894700 1.6040625448 -0.6991135663 N -0.4826460000 1 N1_0 N 0.6513652509 1.6898742860 -0.8805602765 N 0.6580224000 2 C4_0 C 0.5855484251 1.4566942868 -0.8652984809 C3 -0.0094750000 2 C6_0 C 0.5471153564 1.1181570309 -0.8036355169 C3 -0.1201610000 2 H7_0 H 0.5739603225 1.0220891418 -0.7628289859 H 0.1201610000 0 O0_0 O 0.6530965250 1.8138979925 -0.9136201569 O1 -0.3770620000 2 O1_0 O 0.6797531951 1.7388806048 -0.8705922124 O1 -0.3770620000 2 C5_0 C 0.5506991945 1.2748493773 -0.8405562287 C3 -0.1201610000 2 H4_0 H 0.5897900134 1.5819467281 -0.8941692862 H 0.1201610000 0 H6_0 H 0.5203527239 0.9636368862 -0.7850235714 H 0.1201610000 0 H5_0 H 0.5259488656 1.2547037040 -0.8489519882 H 0.1201610000 0 O0_1 O 0.7506539280 1.5338495398 -0.8508890301 O1 -0.3770620000 2 N1_1 N 0.7846302434 1.5549096978 -0.8838527273 N 0.6580224000 2 O1_1 O 0.8139725579 1.7210596519 -0.8842935963 O1 -0.3770620000 2 C3_1 C 0.7906941824 1.3927631464 -0.9223797500 C3 -0.3694294000 2 C2_1 C 0.8291821730 1.4020618664 -0.9613346127 C3 0.4659746000 2 C4_1 C 0.7564984178 1.2268505359 -0.9204931576 C3 -0.0094750000 2 N0_1 N 0.8627478562 1.5547613725 -0.9621519690 N -0.5066723000 2 C7_1 C 0.8302146618 1.2472588275 -0.9973976371 C3 -0.1393062000 2 C5_1 C 0.7587610631 1.0749974605 -0.9563362273 C3 -0.1201610000 2 H4_1 H 0.7282041473 1.2197608190 -0.8901699157 H 0.1201610000 0 C8_1 C 0.9030304906 1.5794117200 -0.9932292460 C3 0.4517458000 2 H0_1 H 0.8551056913 1.6591343162 -0.9325846345 H 0.3325750000 0 C6_1 C 0.7958760734 1.0888544302 -0.9949600485 C3 -0.1201610000 2 H7_1 H 0.8581302401 1.2534992250 -1.0281444547 H 0.1201610000 0 H5_1 H 0.7317186580 0.9487753867 -0.9539788664 H 0.1201610000 0 S0_1 S 0.9244758234 1.4449700003 -1.0457005665 S2 -0.0456008000 3 C9_1 C 0.9336598807 1.7248930207 -0.9858249842 C3 -0.4854364000 2 H6_1 H 0.7985081333 0.9727680282 -1.0237932157 H 0.1201610000 0 C11_1 C 0.9739853028 1.5727970865 -1.0577079379 C3 0.0995224000 2 C0_1 C 0.9244859337 1.8649462450 -0.9459650417 C2 0.5043514000 1 C10_1 C 0.9735836003 1.7164284151 -1.0227123435 C3 -0.1193350000 2 C1_1 C 1.0097618532 1.5170853476 -1.1010365433 C4 -0.1639421000 3 N2_1 N 0.9158556289 1.9843004097 -0.9126885903 N -0.4826460000 1 H8_1 H 1.0013688837 1.8118790250 -1.0232319985 H 0.1201610000 0 H1_1 H 1.0376133434 1.6239236534 -1.1021065992 H 0.0677642000 0 H2_1 H 1.0156323519 1.2550932036 -1.1084327420 H 0.0677642000 0 H3_1 H 1.0054796698 1.6307115890 -1.1267580417 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_486 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.6342167402 _cell_length_b 3.8493415012 _cell_length_c 15.2691187109 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.8521319693 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6625370813 0.6957717643 -0.3381099323 S2 -0.0456008000 3 C8_0 C -0.6527907981 0.8070530471 -0.2266344687 C3 0.4517458000 2 C11_0 C -0.7037174270 0.8374164145 -0.3483647881 C3 0.0995224000 2 N0_0 N -0.6230529112 0.7553409825 -0.1687770372 N -0.5066723000 2 C9_0 C -0.6807237399 0.9563552863 -0.1992038273 C3 -0.4854364000 2 C1_0 C -0.7275025339 0.8111771613 -0.4351888286 C4 -0.1639421000 3 C10_0 C -0.7093902150 0.9687633808 -0.2693056291 C3 -0.1193350000 2 C2_0 C -0.5933615162 0.6097265510 -0.1799586269 C3 0.4659746000 2 H0_0 H -0.6223420720 0.8238787013 -0.1026753045 H 0.3325750000 0 C0_0 C -0.6796615899 1.0823624382 -0.1122159256 C2 0.5043514000 1 H1_0 H -0.7318992338 0.5401850314 -0.4567647369 H 0.0677642000 0 H2_0 H -0.7176252322 0.9471330117 -0.4879722788 H 0.0677642000 0 H3_0 H -0.7516478575 0.9268471372 -0.4289544528 H 0.0677642000 0 H8_0 H -0.7334397655 1.0723492553 -0.2605403814 H 0.1201610000 0 C3_0 C -0.5668805079 0.5600723611 -0.1042535067 C3 -0.3694294000 2 C7_0 C -0.5869474397 0.5030777410 -0.2637022505 C3 -0.1393062000 2 N2_0 N -0.6781190244 1.1908166414 -0.0398314763 N -0.4826460000 1 N1_0 N -0.5692175963 0.6742025728 -0.0160979565 N 0.6580224000 2 C4_0 C -0.5366210174 0.4022104128 -0.1141730684 C3 -0.0094750000 2 C6_0 C -0.5568506602 0.3499869990 -0.2719615491 C3 -0.1201610000 2 H7_0 H -0.6054513637 0.5465208176 -0.3240812197 H 0.1201610000 0 O0_0 O -0.5955099147 0.8280625904 -0.0033643055 O1 -0.3770620000 2 O1_0 O -0.5451046437 0.6242867103 0.0464368075 O1 -0.3770620000 2 C5_0 C -0.5314902689 0.2962279400 -0.1969116356 C3 -0.1201610000 2 H4_0 H -0.5172554906 0.3674050158 -0.0552622874 H 0.1201610000 0 H6_0 H -0.5531019736 0.2719350466 -0.3380010934 H 0.1201610000 0 H5_0 H -0.5079002108 0.1739297441 -0.2031913176 H 0.1201610000 0 H8_1 H -0.7708873067 0.4482112726 -0.3288228065 H 0.1201610000 0 C10_1 C -0.7943309213 0.5554301708 -0.3164596228 C3 -0.1193350000 2 C9_1 C -0.8239955831 0.5739991818 -0.3836916082 C3 -0.4854364000 2 C11_1 C -0.7985802898 0.6770173764 -0.2351499068 C3 0.0995224000 2 C0_1 C -0.8256841184 0.4502835964 -0.4712794025 C2 0.5043514000 1 C8_1 C -0.8510572007 0.7179670500 -0.3514962987 C3 0.4517458000 2 S0_1 S -0.8392684830 0.8221090715 -0.2396534297 S2 -0.0456008000 3 C1_1 C -0.7741201502 0.6794312442 -0.1490962276 C4 -0.1639421000 3 N2_1 N -0.8262927444 0.3372349385 -0.5428124299 N -0.4826460000 1 N0_1 N -0.8816689523 0.7953933473 -0.4034910704 N -0.5066723000 2 H1_1 H -0.7689531839 0.9437283137 -0.1230167316 H 0.0677642000 0 H2_1 H -0.7839179096 0.5315613210 -0.0980029458 H 0.0677642000 0 H3_1 H -0.7503550583 0.5632554359 -0.1584162909 H 0.0677642000 0 C2_1 C -0.9111487442 0.8765937640 -0.3760841407 C3 0.4659746000 2 H0_1 H -0.8828980672 0.8356311623 -0.4708670949 H 0.3325750000 0 C3_1 C -0.9381667678 1.0441055952 -0.4346088917 C3 -0.3694294000 2 C7_1 C -0.9162798628 0.7990526980 -0.2893355491 C3 -0.1393062000 2 N1_1 N -0.9361659708 1.1383428264 -0.5244410541 N 0.6580224000 2 C4_1 C -0.9679138025 1.1306779790 -0.4053494934 C3 -0.0094750000 2 C6_1 C -0.9457373691 0.8862760233 -0.2617269619 C3 -0.1201610000 2 H7_1 H -0.8972808276 0.6564526219 -0.2435449850 H 0.1201610000 0 O0_1 O -0.9586007828 1.3250964291 -0.5677247387 O1 -0.3770620000 2 O1_1 O -0.9117873671 1.0301709035 -0.5575562270 O1 -0.3770620000 2 C5_1 C -0.9717888201 1.0542655014 -0.3195859999 C3 -0.1201610000 2 H4_1 H -0.9875872606 1.2610867907 -0.4517964141 H 0.1201610000 0 H6_1 H -0.9482277073 0.8224624471 -0.1938389355 H 0.1201610000 0 H5_1 H -0.9949931547 1.1211604054 -0.2979181483 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_487 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2580696181 _cell_length_b 3.9461588261 _cell_length_c 82.4514548235 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.5800930403 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3171757408 0.5188264021 0.0445259864 S2 -0.0456008000 3 C8_0 C -0.5330573917 0.3662070052 0.0492968738 C3 0.4517458000 2 C11_0 C -0.3401054430 0.4012654757 0.0242579309 C3 0.0995224000 2 N0_0 N -0.6196496942 0.3793425447 0.0639691392 N -0.5066723000 2 C9_0 C -0.6176388727 0.2210212881 0.0355733207 C3 -0.4854364000 2 C1_0 C -0.1910227862 0.4686759732 0.0123908399 C4 -0.1639421000 3 C10_0 C -0.5061846869 0.2467236601 0.0214890442 C3 -0.1193350000 2 C2_0 C -0.5683372951 0.5072075041 0.0787732242 C3 0.4659746000 2 H0_0 H -0.7519213611 0.2789102408 0.0643439388 H 0.3325750000 0 C0_0 C -0.7903501283 0.0598908246 0.0361488226 C2 0.5043514000 1 H1_0 H -0.0616923836 0.3458686680 0.0161079509 H 0.0677642000 0 H2_0 H -0.1618126204 0.7407001295 0.0112808641 H 0.0677642000 0 H3_0 H -0.2323826846 0.3712823886 0.0004230660 H 0.0677642000 0 H8_0 H -0.5497476151 0.1526403406 0.0096725719 H 0.1201610000 0 C3_0 C -0.6916190082 0.4791980581 0.0922126846 C3 -0.3694294000 2 C7_0 C -0.3970938716 0.6669608263 0.0818227245 C3 -0.1393062000 2 N2_0 N -0.9326712911 -0.0790790635 0.0369509286 N -0.4826460000 1 N1_0 N -0.8639444188 0.3026869438 0.0911215147 N 0.6580224000 2 C4_0 C -0.6443099641 0.6153702127 0.1074549105 C3 -0.0094750000 2 C6_0 C -0.3528522548 0.7981291009 0.0969479613 C3 -0.1201610000 2 H7_0 H -0.2964494047 0.6897835092 0.0721977790 H 0.1201610000 0 O0_0 O -0.9209667515 0.1929356132 0.0775070424 O1 -0.3770620000 2 O1_0 O -0.9540758914 0.2545721321 0.1037218598 O1 -0.3770620000 2 C5_0 C -0.4774804539 0.7765014185 0.1098543527 C3 -0.1201610000 2 H4_0 H -0.7433553175 0.5894691639 0.1171863210 H 0.1201610000 0 H6_0 H -0.2197568040 0.9220384555 0.0986728383 H 0.1201610000 0 H5_0 H -0.4429395799 0.8836811987 0.1216628866 H 0.1201610000 0 H3_1 H -0.1292329946 0.3568113972 0.1265582055 H 0.0677642000 0 C1_1 C -0.1633201535 0.4590155058 0.1385108594 C4 -0.1639421000 3 C11_1 C -0.0121503066 0.3785300357 0.1502357497 C3 0.0995224000 2 H1_1 H -0.1818844182 0.7341794636 0.1373806160 H 0.0677642000 0 H2_1 H -0.2955167162 0.3542689983 0.1424706043 H 0.0677642000 0 S0_1 S -0.0273548680 0.4985589589 0.1704664147 S2 -0.0456008000 3 C10_1 C 0.1514390803 0.2180791527 0.1473321693 C3 -0.1193350000 2 C8_1 C 0.1889734885 0.3417635913 0.1751015587 C3 0.4517458000 2 C9_1 C 0.2676966376 0.1925136920 0.1613427454 C3 -0.4854364000 2 H8_1 H 0.1878717961 0.1175829769 0.1355018294 H 0.1201610000 0 N0_1 N 0.2802090909 0.3564456347 0.1897145398 N -0.5066723000 2 C0_1 C 0.4404642176 0.0312112138 0.1618786409 C2 0.5043514000 1 C2_1 C 0.2332179831 0.4901612262 0.2044335822 C3 0.4659746000 2 H0_1 H 0.4123904468 0.2556862920 0.1900874938 H 0.3325750000 0 N2_1 N 0.5835301101 -0.1057224673 0.1627529991 N -0.4826460000 1 C3_1 C 0.3617448143 0.4754348477 0.2177739978 C3 -0.3694294000 2 C7_1 C 0.0614422032 0.6455451526 0.2074465058 C3 -0.1393062000 2 N1_1 N 0.5382154002 0.3140433675 0.2166343642 N 0.6580224000 2 C4_1 C 0.3168410947 0.6137926016 0.2329334804 C3 -0.0094750000 2 C6_1 C 0.0202351934 0.7814812737 0.2224657841 C3 -0.1201610000 2 H7_1 H -0.0426145328 0.6601577926 0.1978937267 H 0.1201610000 0 O0_1 O 0.5877796775 0.1852466957 0.2032734128 O1 -0.3770620000 2 O1_1 O 0.6398493527 0.2990393265 0.2289131593 O1 -0.3770620000 2 C5_1 C 0.1483841107 0.7672538968 0.2353387926 C3 -0.1201610000 2 H4_1 H 0.4180325751 0.5972442165 0.2427037601 H 0.1201610000 0 H6_1 H -0.1132303266 0.9028845311 0.2241220374 H 0.1201610000 0 H5_1 H 0.1168372949 0.8759113333 0.2471208725 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_488 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.5493071348 _cell_length_b 8.5160158352 _cell_length_c 23.1317376578 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.0993978457 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4855370301 0.7606058238 0.3676153923 S2 -0.0456008000 3 C8_0 C -0.4384156738 0.5923399414 0.3217984223 C3 0.4517458000 2 C11_0 C -0.5454585604 0.6574687042 0.4400541810 C3 0.0995224000 2 N0_0 N -0.3833818787 0.5831041044 0.2556428573 N -0.5066723000 2 C9_0 C -0.4680696269 0.4595554478 0.3622954126 C3 -0.4854364000 2 C1_0 C -0.6075823634 0.7444498181 0.5020318327 C4 -0.1639421000 3 C10_0 C -0.5293484563 0.4994694094 0.4292911636 C3 -0.1193350000 2 C2_0 C -0.3417565783 0.6962019366 0.2085130202 C3 0.4659746000 2 H0_0 H -0.3689549048 0.4715228596 0.2355364369 H 0.3325750000 0 C0_0 C -0.4426173349 0.3049272488 0.3384116771 C2 0.5043514000 1 H1_0 H -0.6789476415 0.8053285054 0.5018116827 H 0.0677642000 0 H2_0 H -0.5557207267 0.8330141852 0.5099622846 H 0.0677642000 0 H3_0 H -0.6381710911 0.6630131572 0.5431802323 H 0.0677642000 0 H8_0 H -0.5610193240 0.4126012240 0.4678912828 H 0.1201610000 0 C3_0 C -0.2920365569 0.6520132316 0.1413439499 C3 -0.3694294000 2 C7_0 C -0.3445224261 0.8583212990 0.2220942666 C3 -0.1393062000 2 N2_0 N -0.4219783931 0.1766258740 0.3181233724 N -0.4826460000 1 N1_0 N -0.2879069450 0.4926667422 0.1208075025 N 0.6580224000 2 C4_0 C -0.2461386977 0.7660430918 0.0922780179 C3 -0.0094750000 2 C6_0 C -0.2990956876 0.9684554106 0.1729529621 C3 -0.1201610000 2 H7_0 H -0.3814817601 0.9012662946 0.2717193757 H 0.1201610000 0 O0_0 O -0.3166985048 0.3830864956 0.1624142118 O1 -0.3770620000 2 O1_0 O -0.2564396919 0.4634545886 0.0621184613 O1 -0.3770620000 2 C5_0 C -0.2484755196 0.9232331951 0.1074418773 C3 -0.1201610000 2 H4_0 H -0.2086706989 0.7267919577 0.0421200047 H 0.1201610000 0 H6_0 H -0.3036429183 1.0920575807 0.1861740157 H 0.1201610000 0 H5_0 H -0.2124141054 1.0092492792 0.0686005167 H 0.1201610000 0 C4_1 C -0.2359842859 0.9507256734 0.3855456164 C3 -0.0094750000 2 C3_1 C -0.1765414309 0.9465089754 0.3177100872 C3 -0.3694294000 2 C5_1 C -0.2650574045 0.8141704455 0.4215337176 C3 -0.1201610000 2 H4_1 H -0.2568567876 1.0655816978 0.4081806495 H 0.1201610000 0 N1_1 N -0.1500359223 1.0961904189 0.2856211018 N 0.6580224000 2 C2_1 C -0.1438941051 0.7996709197 0.2837261476 C3 0.4659746000 2 C6_1 C -0.2340637153 0.6696084605 0.3891078548 C3 -0.1201610000 2 H5_1 H -0.3093647791 0.8199131122 0.4742492499 H 0.1201610000 0 O0_1 O -0.0929957055 1.0999841660 0.2244365594 O1 -0.3770620000 2 O1_1 O -0.1823808764 1.2188109186 0.3180321871 O1 -0.3770620000 2 N0_1 N -0.0841394688 0.7965465642 0.2175235138 N -0.5066723000 2 C7_1 C -0.1753861716 0.6623500504 0.3222328211 C3 -0.1393062000 2 H6_1 H -0.2528577146 0.5605469906 0.4165501804 H 0.1201610000 0 C8_1 C -0.0549337821 0.6748054776 0.1739823127 C3 0.4517458000 2 H0_1 H -0.0651163582 0.9089292949 0.1986479243 H 0.3325750000 0 H7_1 H -0.1503895325 0.5474593247 0.2997545403 H 0.1201610000 0 S0_1 S -0.0998458022 0.4821653717 0.1907902082 S2 -0.0456008000 3 C9_1 C 0.0131459981 0.6926072885 0.1072356281 C3 -0.4854364000 2 C11_1 C -0.0328948284 0.4271227164 0.1096229230 C3 0.0995224000 2 C0_1 C 0.0680510913 0.8319783163 0.0770354520 C2 0.5043514000 1 C10_1 C 0.0237618805 0.5512479937 0.0716853619 C3 -0.1193350000 2 C1_1 C -0.0397057381 0.2633778680 0.0892298838 C4 -0.1639421000 3 N2_1 N 0.1169022616 0.9440401667 0.0495197840 N -0.4826460000 1 H8_1 H 0.0748304333 0.5429717587 0.0195437251 H 0.1201610000 0 H1_1 H 0.0033154785 0.1800971564 0.1061065914 H 0.0677642000 0 H2_1 H -0.0006593700 0.2569895755 0.0361382987 H 0.0677642000 0 H3_1 H -0.1258610921 0.2239808331 0.1078078279 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_489 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.6008547845 _cell_length_b 3.9005436681 _cell_length_c 15.0289314970 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.0423652097 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4072089364 0.8069414977 -0.5956470791 S2 -0.0456008000 3 C8_0 C -0.3972805860 0.6792855743 -0.4879689138 C3 0.4517458000 2 C11_0 C -0.4475131253 0.6594685592 -0.5902086894 C3 0.0995224000 2 N0_0 N -0.3680850727 0.7273502523 -0.4410840032 N -0.5066723000 2 C9_0 C -0.4244366816 0.5196710570 -0.4500826083 C3 -0.4854364000 2 C1_0 C -0.4712847194 0.7037191401 -0.6672613980 C4 -0.1639421000 3 C10_0 C -0.4526555674 0.5110803827 -0.5093778247 C3 -0.1193350000 2 C2_0 C -0.3389279642 0.8752652028 -0.4633903955 C3 0.4659746000 2 H0_0 H -0.3673144509 0.6496199968 -0.3749472302 H 0.3325750000 0 C0_0 C -0.4231496384 0.3848861052 -0.3631952093 C2 0.5043514000 1 H1_0 H -0.4620269860 0.5830281156 -0.7275138953 H 0.0677642000 0 H2_0 H -0.4755304212 0.9758727180 -0.6824960298 H 0.0677642000 0 H3_0 H -0.4950134129 0.5865459384 -0.6519498066 H 0.0677642000 0 H8_0 H -0.4757248341 0.3904166511 -0.4922867632 H 0.1201610000 0 C3_0 C -0.3128849472 0.9146980660 -0.3971015947 C3 -0.3694294000 2 C7_0 C -0.3326304320 0.9941904015 -0.5499445068 C3 -0.1393062000 2 N2_0 N -0.4214209385 0.2720281982 -0.2908991369 N -0.4826460000 1 N1_0 N -0.3153556647 0.7939372493 -0.3074145934 N 0.6580224000 2 C4_0 C -0.2829423737 1.0704734831 -0.4182987985 C3 -0.0094750000 2 C6_0 C -0.3029537259 1.1467302692 -0.5693173664 C3 -0.1201610000 2 H7_0 H -0.3508860944 0.9609870081 -0.6039721572 H 0.1201610000 0 O0_0 O -0.3411316450 0.6366873421 -0.2850366506 O1 -0.3770620000 2 O1_0 O -0.2918577874 0.8422114474 -0.2531468473 O1 -0.3770620000 2 C5_0 C -0.2778221126 1.1870596972 -0.5034160716 C3 -0.1201610000 2 H4_0 H -0.2640676824 1.0950365272 -0.3654906133 H 0.1201610000 0 H6_0 H -0.2993040233 1.2347047667 -0.6370178511 H 0.1201610000 0 H5_0 H -0.2545436131 1.3074221914 -0.5191403916 H 0.1201610000 0 H3_1 H -0.2467276831 1.0654430668 -0.7124924656 H 0.0677642000 0 C1_1 C -0.2233463258 1.1890707169 -0.6924164283 C4 -0.1639421000 3 C11_1 C -0.1998354096 1.1575597467 -0.7658222294 C3 0.0995224000 2 H1_1 H -0.2133542588 1.0652884988 -0.6315903631 H 0.0677642000 0 H2_1 H -0.2283242375 1.4585746522 -0.6765353615 H 0.0677642000 0 S0_1 S -0.1596536507 1.3083194256 -0.7527189422 S2 -0.0456008000 3 C10_1 C -0.2051139107 1.0152261306 -0.8483314800 C3 -0.1193350000 2 C8_1 C -0.1498639608 1.1885193608 -0.8591723169 C3 0.4517458000 2 C9_1 C -0.1770052391 1.0294516952 -0.9025682496 C3 -0.4854364000 2 H8_1 H -0.2282654666 0.8961101356 -0.8699445391 H 0.1201610000 0 N0_1 N -0.1208023207 1.2421617515 -0.9006590227 N -0.5066723000 2 C0_1 C -0.1755974713 0.8979832852 -0.9894764098 C2 0.5043514000 1 C2_1 C -0.0917766305 1.3923215251 -0.8724806126 C3 0.4659746000 2 H0_1 H -0.1200611063 1.1684696578 -0.9669492363 H 0.3325750000 0 N2_1 N -0.1735892852 0.7873646397 -1.0615957395 N -0.4826460000 1 C3_1 C -0.0657713972 1.4369752089 -0.9337348033 C3 -0.3694294000 2 C7_1 C -0.0855726937 1.5076375213 -0.7843476594 C3 -0.1393062000 2 N1_1 N -0.0678542878 1.3118548553 -1.0235525264 N 0.6580224000 2 C4_1 C -0.0361946795 1.5994665102 -0.9066827986 C3 -0.0094750000 2 C6_1 C -0.0561449754 1.6649583261 -0.7590209728 C3 -0.1201610000 2 H7_1 H -0.1036861708 1.4677340412 -0.7337923693 H 0.1201610000 0 O0_1 O -0.0937146145 1.1579257732 -1.0515656724 O1 -0.3770620000 2 O1_1 O -0.0439372947 1.3521880243 -1.0723799817 O1 -0.3770620000 2 C5_1 C -0.0312909129 1.7147924375 -0.8204069709 C3 -0.1201610000 2 H4_1 H -0.0171974108 1.6307208228 -0.9551188895 H 0.1201610000 0 H6_1 H -0.0524820569 1.7495959363 -0.6902784376 H 0.1201610000 0 H5_1 H -0.0082655324 1.8411246579 -0.8007453032 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_490 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1932976736 _cell_length_b 12.0268326096 _cell_length_c 22.9163486869 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.7186779273 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5235865253 0.9632126938 -0.5801335785 S2 -0.0456008000 3 C8_0 C -0.3020201095 1.0682695595 -0.6132914201 C3 0.4517458000 2 C11_0 C -0.4801326576 0.8755419914 -0.6400778777 C3 0.0995224000 2 N0_0 N -0.2287107334 1.1605155458 -0.5806633034 N -0.5066723000 2 C9_0 C -0.2026555279 1.0368450368 -0.6699132541 C3 -0.4854364000 2 C1_0 C -0.6149352320 0.7609185486 -0.6383927105 C4 -0.1639421000 3 C10_0 C -0.3077170449 0.9271215929 -0.6843146846 C3 -0.1193350000 2 C2_0 C -0.1708606920 1.2673651715 -0.5997854308 C3 0.4659746000 2 H0_0 H -0.1661457964 1.1493988988 -0.5379964140 H 0.3325750000 0 C0_0 C -0.0015687158 1.1012933372 -0.7072427426 C2 0.5043514000 1 H1_0 H -0.8744930114 0.7623163513 -0.6297701362 H 0.0677642000 0 H2_0 H -0.5105488315 0.7113279316 -0.6035785627 H 0.0677642000 0 H3_0 H -0.5627826284 0.7201675994 -0.6805013197 H 0.0677642000 0 H8_0 H -0.2449876873 0.8862997538 -0.7255867899 H 0.1201610000 0 C3_0 C 0.0103227074 1.3429875486 -0.5661399398 C3 -0.3694294000 2 C7_0 C -0.2922594137 1.3075604782 -0.6522765487 C3 -0.1393062000 2 N2_0 N 0.1670943719 1.1541927502 -0.7383177305 N -0.4826460000 1 N1_0 N 0.1483424912 1.3103040625 -0.5125004808 N 0.6580224000 2 C4_0 C 0.0675721368 1.4523828949 -0.5853083512 C3 -0.0094750000 2 C6_0 C -0.2360716170 1.4159568171 -0.6700995812 C3 -0.1201610000 2 H7_0 H -0.4391774439 1.2529946394 -0.6780204477 H 0.1201610000 0 O0_0 O 0.0613623012 1.2196627569 -0.4884363469 O1 -0.3770620000 2 O1_0 O 0.3518229318 1.3712913952 -0.4906584286 O1 -0.3770620000 2 C5_0 C -0.0549359985 1.4891304808 -0.6369415110 C3 -0.1201610000 2 H4_0 H 0.2116839357 1.5058177535 -0.5585741318 H 0.1201610000 0 H6_0 H -0.3383281790 1.4454988564 -0.7102383752 H 0.1201610000 0 H5_0 H -0.0139094172 1.5739848160 -0.6518120387 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_491 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.6930104586 _cell_length_b 3.8927410911 _cell_length_c 15.0935977536 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7390019027 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0445045571 0.5677049430 0.9106048020 S2 -0.0456008000 3 C8_0 C 0.0490524590 0.4417250271 1.0174989290 C3 0.4517458000 2 C11_0 C 0.0240222335 0.4315036210 0.9194039719 C3 0.0995224000 2 N0_0 N 0.0636814779 0.4811257590 1.0620748787 N -0.5066723000 2 C9_0 C 0.0350933782 0.2912997575 1.0576512082 C3 -0.4854364000 2 C1_0 C 0.0123346447 0.4704481273 0.8439576838 C4 -0.1639421000 3 C10_0 C 0.0210100945 0.2906862656 1.0009367678 C3 -0.1193350000 2 C2_0 C 0.0785508192 0.6249813643 1.0386551113 C3 0.4659746000 2 H0_0 H 0.0637802828 0.4004016377 1.1276694254 H 0.3325750000 0 C0_0 C 0.0355165030 0.1528313585 1.1437025182 C2 0.5043514000 1 H1_0 H 0.0171183484 0.3401503630 0.7845935383 H 0.0677642000 0 H2_0 H 0.0104055794 0.7411995730 0.8262956798 H 0.0677642000 0 H3_0 H 0.0002995009 0.3581302331 0.8618971409 H 0.0677642000 0 H8_0 H 0.0090266999 0.1883338412 1.0207905494 H 0.1201610000 0 C3_0 C 0.0913931554 0.6575756530 1.1035571818 C3 -0.3694294000 2 C7_0 C 0.0821714476 0.7471737307 0.9525547233 C3 -0.1393062000 2 N2_0 N 0.0363328456 0.0341773676 1.2149189030 N -0.4826460000 1 N1_0 N 0.0895244555 0.5412676920 1.1932454236 N 0.6580224000 2 C4_0 C 0.1067650546 0.8042916838 1.0811729905 C3 -0.0094750000 2 C6_0 C 0.0973401224 0.8944418487 0.9323012640 C3 -0.1201610000 2 H7_0 H 0.0731438565 0.7210533556 0.8996774285 H 0.1201610000 0 O0_0 O 0.0764976852 0.3811458701 1.2160539400 O1 -0.3770620000 2 O1_0 O 0.1008691821 0.5974966434 1.2471702678 O1 -0.3770620000 2 C5_0 C 0.1098117024 0.9238366938 0.9965742414 C3 -0.1201610000 2 H4_0 H 0.1161049228 0.8159248156 1.1328094945 H 0.1201610000 0 H6_0 H 0.0994933850 0.9858830837 0.8650060396 H 0.1201610000 0 H5_0 H 0.1217685414 1.0370453538 0.9800160399 H 0.1201610000 0 H1_1 H 0.1257466492 0.5964177896 0.8182495765 H 0.0677642000 0 C1_1 C 0.1379092834 0.4908427850 0.8353477128 C4 -0.1639421000 3 C11_1 C 0.1495486856 0.5416671797 0.7596674501 C3 0.0995224000 2 H2_1 H 0.1363568266 0.2169261626 0.8506733174 H 0.0677642000 0 H3_1 H 0.1425525209 0.6166453464 0.8954639457 H 0.0677642000 0 S0_1 S 0.1701056379 0.4121803665 0.7671296519 S2 -0.0456008000 3 C10_1 C 0.1464455587 0.6867172285 0.6788782584 C3 -0.1193350000 2 C8_1 C 0.1746236980 0.5465799077 0.6606264125 C3 0.4517458000 2 C9_1 C 0.1605792338 0.6958348145 0.6217096690 C3 -0.4854364000 2 H8_1 H 0.1343759715 0.7872675481 0.6604472062 H 0.1201610000 0 N0_1 N 0.1892934469 0.5091393748 0.6155077037 N -0.5066723000 2 C0_1 C 0.1609258746 0.8437922061 0.5366540887 C2 0.5043514000 1 C2_1 C 0.2040749200 0.3628121886 0.6390217799 C3 0.4659746000 2 H0_1 H 0.1893997987 0.5843629275 0.5495389562 H 0.3325750000 0 N2_1 N 0.1615755506 0.9724018841 0.4664937545 N -0.4826460000 1 C3_1 C 0.2169473729 0.3193461718 0.5739980398 C3 -0.3694294000 2 C7_1 C 0.2075554886 0.2493484470 0.7259086840 C3 -0.1393062000 2 N1_1 N 0.2155478211 0.4429385533 0.4847640008 N 0.6580224000 2 C4_1 C 0.2319367240 0.1582038775 0.5963824151 C3 -0.0094750000 2 C6_1 C 0.2224576711 0.0931212373 0.7465617705 C3 -0.1201610000 2 H7_1 H 0.1986696776 0.2909002666 0.7792129445 H 0.1201610000 0 O0_1 O 0.2273453503 0.4001830263 0.4321774293 O1 -0.3770620000 2 O1_1 O 0.2024757638 0.5981466692 0.4611284809 O1 -0.3770620000 2 C5_1 C 0.2347326702 0.0434430453 0.6815229225 C3 -0.1201610000 2 H4_1 H 0.2413089297 0.1270141465 0.5451441099 H 0.1201610000 0 H6_1 H 0.2245396300 0.0097766603 0.8145421921 H 0.1201610000 0 H5_1 H 0.2464047567 -0.0815932167 0.6974806715 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_492 _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 21.9336236869 _cell_length_b 46.6700626909 _cell_length_c 4.6669437106 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0696681649 0.2282006981 -1.1653539843 S2 -0.0456008000 3 C8_0 C -0.1205113951 0.2067084783 -1.3501619038 C3 0.4517458000 2 C11_0 C -0.1003795072 0.2597317141 -1.3017257064 C3 0.0995224000 2 N0_0 N -0.1231488167 0.1774087234 -1.3512365727 N -0.5066723000 2 C9_0 C -0.1593907358 0.2239550864 -1.5159289715 C3 -0.4854364000 2 C1_0 C -0.0770627706 0.2880117758 -1.2001484522 C4 -0.1639421000 3 C10_0 C -0.1472427163 0.2538829371 -1.4860025303 C3 -0.1193350000 2 C2_0 C -0.0922906878 0.1570340010 -1.1973605810 C3 0.4659746000 2 H0_0 H -0.1527499779 0.1679480126 -1.4968122443 H 0.3325750000 0 C0_0 C -0.2050984385 0.2122434695 -1.6928700939 C2 0.5043514000 1 H1_0 H -0.1052075825 0.2965459638 -1.0248810265 H 0.0677642000 0 H2_0 H -0.0780165915 0.3037303297 -1.3752385059 H 0.0677642000 0 H3_0 H -0.0301511110 0.2864998846 -1.1191593574 H 0.0677642000 0 H8_0 H -0.1733654766 0.2703114092 -1.5972322284 H 0.1201610000 0 C3_0 C -0.1024586520 0.1271373137 -1.2521286175 C3 -0.3694294000 2 C7_0 C -0.0497232847 0.1638069094 -0.9812825606 C3 -0.1393062000 2 N2_0 N -0.2428418820 0.2021022523 -1.8390393342 N -0.4826460000 1 N1_0 N -0.1447442853 0.1172631929 -1.4640900683 N 0.6580224000 2 C4_0 C -0.0704442309 0.1060656644 -1.0985326758 C3 -0.0094750000 2 C6_0 C -0.0188919675 0.1427081161 -0.8311911137 C3 -0.1201610000 2 H7_0 H -0.0408886005 0.1860899096 -0.9285035335 H 0.1201610000 0 O0_0 O -0.1536288292 0.0910686080 -1.4948339912 O1 -0.3770620000 2 O1_0 O -0.1727082666 0.1354010926 -1.6179804445 O1 -0.3770620000 2 C5_0 C -0.0288063162 0.1135805552 -0.8897320483 C3 -0.1201610000 2 H4_0 H -0.0789259522 0.0837416345 -1.1511476369 H 0.1201610000 0 H6_0 H 0.0136873297 0.1487672469 -0.6654002572 H 0.1201610000 0 H5_0 H -0.0046826982 0.0969807903 -0.7714534921 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 45.2643116417 _cell_length_b 3.8950987455 _cell_length_c 40.1486998176 _cell_angle_alpha 90.0000000000 _cell_angle_beta 137.9782780875 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5274763671 -0.2097372823 0.6195517590 S2 -0.0456008000 3 C8_0 C 0.4704911433 -0.2220858630 0.5710401003 C3 0.4517458000 2 C11_0 C 0.5306126334 -0.0172345587 0.5831222699 C3 0.0995224000 2 N0_0 N 0.4427201443 -0.3505817786 0.5716680997 N -0.5066723000 2 C9_0 C 0.4546583778 -0.0780321585 0.5280329575 C3 -0.4854364000 2 C1_0 C 0.5741745559 0.0707482516 0.6046335359 C4 -0.1639421000 3 C10_0 C 0.4893321791 0.0385709591 0.5358313840 C3 -0.1193350000 2 C2_0 C 0.4503385919 -0.5101818779 0.6079281341 C3 0.4659746000 2 H0_0 H 0.4091013980 -0.3326384467 0.5387168500 H 0.3325750000 0 C0_0 C 0.4093939113 -0.0589395610 0.4824500419 C2 0.5043514000 1 H1_0 H 0.5942093522 -0.1593802286 0.6167718320 H 0.0677642000 0 H2_0 H 0.5935584338 0.2379825930 0.6373731010 H 0.0677642000 0 H3_0 H 0.5690466903 0.2035293823 0.5765304614 H 0.0677642000 0 H8_0 H 0.4834019889 0.1649187741 0.5071215042 H 0.1201610000 0 C3_0 C 0.4137917817 -0.6270643370 0.5970541924 C3 -0.3694294000 2 C7_0 C 0.4929973260 -0.5697709208 0.6566297092 C3 -0.1393062000 2 N2_0 N 0.3716257180 -0.0473489818 0.4446580165 N -0.4826460000 1 N1_0 N 0.3686743767 -0.5841608530 0.5492264686 N 0.6580224000 2 C4_0 C 0.4209099258 -0.7914656278 0.6337336282 C3 -0.0094750000 2 C6_0 C 0.4992034220 -0.7312195186 0.6921859511 C3 -0.1201610000 2 H7_0 H 0.5220076865 -0.4869350408 0.6671759529 H 0.1201610000 0 O0_0 O 0.3599687422 -0.4269492779 0.5150523790 O1 -0.3770620000 2 O1_0 O 0.3387407753 -0.7011366211 0.5422072164 O1 -0.3770620000 2 C5_0 C 0.4630728591 -0.8429515442 0.6809713574 C3 -0.1201610000 2 H4_0 H 0.3922380050 -0.8779442664 0.6236519628 H 0.1201610000 0 H6_0 H 0.5328212386 -0.7732944315 0.7290466597 H 0.1201610000 0 H5_0 H 0.4676124368 -0.9734708393 0.7084725176 H 0.1201610000 0 N2_1 N 0.6330332921 -0.4561686089 0.7108698415 N -0.4826460000 1 C0_1 C 0.6675556371 -0.5883843442 0.7428364269 C2 0.5043514000 1 C9_1 C 0.7093925621 -0.7394123012 0.7820148336 C3 -0.4854364000 2 C8_1 C 0.7226986336 -0.8990664233 0.8228665783 C3 0.4517458000 2 C10_1 C 0.7433636961 -0.7411328897 0.7858019467 C3 -0.1193350000 2 S0_1 S 0.7767615598 -1.0361395252 0.8650947529 S2 -0.0456008000 3 N0_1 N 0.6945267933 -0.9502539725 0.8255504236 N -0.5066723000 2 C11_1 C 0.7816553225 -0.8924892395 0.8284040379 C3 0.0995224000 2 H8_1 H 0.7394541238 -0.6275053597 0.7579676466 H 0.1201610000 0 C2_1 C 0.7013374742 -1.0974289392 0.8618537877 C3 0.4659746000 2 H0_1 H 0.6614488189 -0.8966555206 0.7938702311 H 0.3325750000 0 C1_1 C 0.8237751381 -0.9381860397 0.8450128906 C4 -0.1639421000 3 C3_1 C 0.6645870250 -1.1819249184 0.8520591725 C3 -0.3694294000 2 C7_1 C 0.7438024471 -1.1739014016 0.9098933054 C3 -0.1393062000 2 H1_1 H 0.8516270203 -0.8289757472 0.8822725938 H 0.0677642000 0 H2_1 H 0.8312287069 -1.2105488340 0.8469102493 H 0.0677642000 0 H3_1 H 0.8215686726 -0.8088388044 0.8189227825 H 0.0677642000 0 N1_1 N 0.6197106068 -1.1110412433 0.8053140491 N 0.6580224000 2 C4_1 C 0.6712685738 -1.3395475965 0.8887516669 C3 -0.0094750000 2 C6_1 C 0.7495731032 -1.3295425451 0.9454072830 C3 -0.1201610000 2 H7_1 H 0.7731142178 -1.1010215624 0.9205061148 H 0.1201610000 0 O0_1 O 0.5891879024 -1.2148267733 0.7980313468 O1 -0.3770620000 2 O1_1 O 0.6119366780 -0.9420833261 0.7724735316 O1 -0.3770620000 2 C5_1 C 0.7132526215 -1.4150376034 0.9350618930 C3 -0.1201610000 2 H4_1 H 0.6423512983 -1.3994568193 0.8794581746 H 0.1201610000 0 H6_1 H 0.7830338035 -1.3838051671 0.9818204162 H 0.1201610000 0 H5_1 H 0.7176501656 -1.5371196548 0.9628874581 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_494 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 82.1562305186 _cell_length_b 3.8660371749 _cell_length_c 15.1892027614 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.2084489056 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3309132206 -0.0385681597 -0.6889146714 S2 -0.0456008000 3 C8_0 C -0.3259027805 0.0774636259 -0.8000947738 C3 0.4517458000 2 C11_0 C -0.3514398210 0.0836462159 -0.6826416730 C3 0.0995224000 2 N0_0 N -0.3107373446 0.0558710878 -0.8537921939 N -0.5066723000 2 C9_0 C -0.3398348167 0.2111314332 -0.8306266681 C3 -0.4854364000 2 C1_0 C -0.3633556139 0.0467596659 -0.5975195515 C4 -0.1639421000 3 C10_0 C -0.3541858392 0.2109349220 -0.7628445512 C3 -0.1193350000 2 C2_0 C -0.2957587565 -0.0623186346 -0.8382361079 C3 0.4659746000 2 H0_0 H -0.3097924050 0.1561025458 -0.9178907511 H 0.3325750000 0 C0_0 C -0.3393379754 0.3388790674 -0.9178158213 C2 0.5043514000 1 H1_0 H -0.3588836666 0.1833767378 -0.5428834246 H 0.0677642000 0 H2_0 H -0.3651494741 -0.2250787880 -0.5771118304 H 0.0677642000 0 H3_0 H -0.3753708122 0.1545023339 -0.6056909227 H 0.0677642000 0 H8_0 H -0.3661632153 0.3026258278 -0.7741928472 H 0.1201610000 0 C3_0 C -0.2813580375 -0.0261321189 -0.9058673734 C3 -0.3694294000 2 C7_0 C -0.2934762352 -0.2206597544 -0.7573641228 C3 -0.1393062000 2 N2_0 N -0.3387632272 0.4492023044 -0.9901498449 N -0.4826460000 1 N1_0 N -0.2817542218 0.1361104813 -0.9905192351 N 0.6580224000 2 C4_0 C -0.2658571488 -0.1413226910 -0.8907417822 C3 -0.0094750000 2 C6_0 C -0.2781078153 -0.3362814923 -0.7442879207 C3 -0.1201610000 2 H7_0 H -0.3038893395 -0.2563191503 -0.7035032722 H 0.1201610000 0 O0_0 O -0.2686590442 0.1671701145 -1.0450241000 O1 -0.3770620000 2 O1_0 O -0.2953541043 0.2480238693 -1.0082181872 O1 -0.3770620000 2 C5_0 C -0.2641536873 -0.2976764542 -0.8111162664 C3 -0.1201610000 2 H4_0 H -0.2552382077 -0.0989215413 -0.9428180953 H 0.1201610000 0 H6_0 H -0.2770019815 -0.4537148459 -0.6803888515 H 0.1201610000 0 H5_0 H -0.2520883277 -0.3898870890 -0.8010860892 H 0.1201610000 0 H8_1 H -0.3843859601 -0.3177401786 -0.7098329047 H 0.1201610000 0 C10_1 C -0.3962408057 -0.2163506972 -0.7204133040 C3 -0.1193350000 2 C9_1 C -0.4104792297 -0.2078547171 -0.6519769440 C3 -0.4854364000 2 C11_1 C -0.3989464885 -0.0850187824 -0.8002898296 C3 0.0995224000 2 C0_1 C -0.4110549763 -0.3357034179 -0.5647654482 C2 0.5043514000 1 C8_1 C -0.4242553704 -0.0622000583 -0.6815820237 C3 0.4517458000 2 S0_1 S -0.4192908580 0.0518893870 -0.7928753272 S2 -0.0456008000 3 C1_1 C -0.3871173940 -0.0557458092 -0.8859479752 C4 -0.1639421000 3 N2_1 N -0.4117880466 -0.4459269951 -0.4923128746 N -0.4826460000 1 N0_1 N -0.4391278195 -0.0203404877 -0.6261363170 N -0.5066723000 2 H1_1 H -0.3751883294 -0.1685259973 -0.8780348957 H 0.0677642000 0 H2_1 H -0.3850561391 0.2146255722 -0.9071799175 H 0.0677642000 0 H3_1 H -0.3918264919 -0.1919913713 -0.9399006339 H 0.0677642000 0 C2_1 C -0.4538618493 0.1172827735 -0.6399054781 C3 0.4659746000 2 H0_1 H -0.4397637834 -0.1003674862 -0.5604064337 H 0.3325750000 0 C3_1 C -0.4674347077 0.1416347999 -0.5669530604 C3 -0.3694294000 2 C7_1 C -0.4566492877 0.2408699599 -0.7236283112 C3 -0.1393062000 2 N1_1 N -0.4664995584 0.0239415377 -0.4782735613 N 0.6580224000 2 C4_1 C -0.4826457467 0.2803388253 -0.5799870820 C3 -0.0094750000 2 C6_1 C -0.4716880496 0.3813301722 -0.7345066018 C3 -0.1201610000 2 H7_1 H -0.4470010941 0.2235143332 -0.7820843097 H 0.1201610000 0 O0_1 O -0.4534934189 -0.1259573342 -0.4635276736 O1 -0.3770620000 2 O1_1 O -0.4785644264 0.0686801596 -0.4173732977 O1 -0.3770620000 2 C5_1 C -0.4848780632 0.4016727592 -0.6625528178 C3 -0.1201610000 2 H4_1 H -0.4925927564 0.2844387181 -0.5228877554 H 0.1201610000 0 H6_1 H -0.4731410494 0.4731261507 -0.8005357421 H 0.1201610000 0 H5_1 H -0.4967432836 0.5102553549 -0.6708079085 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 23.3342981705 _cell_length_b 13.8556799707 _cell_length_c 7.3443034611 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.7450951833 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7468714086 0.7185189209 0.5865527767 S2 -0.0456008000 3 C8_0 C -0.7921339759 0.6409703703 0.7071778812 C3 0.4517458000 2 C11_0 C -0.6857536949 0.6617424390 0.6611095402 C3 0.0995224000 2 N0_0 N -0.8508774981 0.6389505619 0.6993550330 N -0.5066723000 2 C9_0 C -0.7603605276 0.5731469439 0.8021284244 C3 -0.4854364000 2 C1_0 C -0.6279788648 0.6956839072 0.5952558336 C4 -0.1639421000 3 C10_0 C -0.6998660773 0.5861084596 0.7743042959 C3 -0.1193350000 2 C2_0 C -0.8890320343 0.7128874458 0.6781445664 C3 0.4659746000 2 H0_0 H -0.8715075526 0.5732973882 0.7170438459 H 0.3325750000 0 C0_0 C -0.7875522854 0.5015408891 0.9112588051 C2 0.5043514000 1 H1_0 H -0.6213033471 0.6813874925 0.4486288675 H 0.0677642000 0 H2_0 H -0.5949182593 0.6553938695 0.6652204748 H 0.0677642000 0 H3_0 H -0.6223590207 0.7734992668 0.6181511058 H 0.0677642000 0 H8_0 H -0.6682494197 0.5416212580 0.8395516939 H 0.1201610000 0 C3_0 C -0.9488483951 0.6931739273 0.6616386150 C3 -0.3694294000 2 C7_0 C -0.8722942457 0.8109802276 0.6763071845 C3 -0.1393062000 2 N2_0 N -0.8124570883 0.4436006807 0.9995737075 N -0.4826460000 1 N1_0 N -0.9719868036 0.5972689405 0.6734511834 N 0.6580224000 2 C4_0 C -0.9881520169 0.7686018727 0.6394031328 C3 -0.0094750000 2 C6_0 C -0.9119475841 0.8842267057 0.6569500731 C3 -0.1201610000 2 H7_0 H -0.8274735789 0.8291370744 0.6945208495 H 0.1201610000 0 O0_0 O -0.9384781104 0.5272840425 0.7020490256 O1 -0.3770620000 2 O1_0 O -1.0243975003 0.5846409332 0.6587525280 O1 -0.3770620000 2 C5_0 C -0.9702835679 0.8635364363 0.6364124711 C3 -0.1201610000 2 H4_0 H -1.0330104954 0.7494967474 0.6274886828 H 0.1201610000 0 H6_0 H -0.8975573330 0.9590366006 0.6582269306 H 0.1201610000 0 H5_0 H -1.0013501384 0.9214767495 0.6248213330 H 0.1201610000 0 N2_1 N -0.6819855247 0.9424924991 0.7204908437 N -0.4826460000 1 C0_1 C -0.7055842083 1.0010037804 0.8109006061 C2 0.5043514000 1 C9_1 C -0.7326203954 1.0726135492 0.9205799092 C3 -0.4854364000 2 C8_1 C -0.7015253348 1.1391155183 1.0205133312 C3 0.4517458000 2 C10_1 C -0.7932898596 1.0861573771 0.9430923253 C3 -0.1193350000 2 S0_1 S -0.7476594757 1.2166872181 1.1384466845 S2 -0.0456008000 3 N0_1 N -0.6429835845 1.1363827168 1.0387511239 N -0.5066723000 2 C11_1 C -0.8081877609 1.1613187184 1.0564493074 C3 0.0995224000 2 H8_1 H -0.8243886646 1.0426339221 0.8733822777 H 0.1201610000 0 C2_1 C -0.6061354872 1.2113022657 1.0693687366 C3 0.4659746000 2 H0_1 H -0.6229504973 1.0700635863 1.0411582324 H 0.3325750000 0 C1_1 C -0.8664340046 1.1959745024 1.1163726710 C4 -0.1639421000 3 C3_1 C -0.5485555988 1.1937978032 1.1205537925 C3 -0.3694294000 2 C7_1 C -0.6226381467 1.3088844699 1.0504201212 C3 -0.1393062000 2 H1_1 H -0.8749564333 1.1793901207 1.2614592624 H 0.0677642000 0 H2_1 H -0.8990662578 1.1588160415 1.0387062864 H 0.0677642000 0 H3_1 H -0.8706067848 1.2744661783 1.0989018808 H 0.0677642000 0 N1_1 N -0.5269057476 1.0986013011 1.1534318904 N 0.6580224000 2 C4_1 C -0.5108413554 1.2706722880 1.1496173275 C3 -0.0094750000 2 C6_1 C -0.5848776025 1.3836562461 1.0818688128 C3 -0.1201610000 2 H7_1 H -0.6658380585 1.3251620841 1.0085476850 H 0.1201610000 0 O0_1 O -0.5585537582 1.0263134047 1.1240080491 O1 -0.3770620000 2 O1_1 O -0.4781800079 1.0891652424 1.2136726665 O1 -0.3770620000 2 C5_1 C -0.5284259108 1.3651407610 1.1315134328 C3 -0.1201610000 2 H4_1 H -0.4677763563 1.2526381289 1.1891207208 H 0.1201610000 0 H6_1 H -0.5994672174 1.4579874954 1.0689910982 H 0.1201610000 0 H5_1 H -0.4994686133 1.4244902103 1.1582518190 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_496 _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 37.7501566305 _cell_length_b 3.8456827163 _cell_length_c 8.2767500545 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.8583178801 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1140503452 0.7896450837 -0.0811733633 S2 -0.0456008000 3 C8_0 C -0.1024276475 0.6497875854 -0.2833899819 C3 0.4517458000 2 C11_0 C -0.0695982829 0.8933962499 -0.0748473681 C3 0.0995224000 2 N0_0 N -0.1256308613 0.5430161147 -0.3818435080 N -0.5066723000 2 C9_0 C -0.0649449258 0.6811914364 -0.3425055133 C3 -0.4854364000 2 C1_0 C -0.0604859292 1.0279521298 0.0800566068 C4 -0.1639421000 3 C10_0 C -0.0467820668 0.8238135500 -0.2232005344 C3 -0.1193350000 2 C2_0 C -0.1601773091 0.4167501595 -0.3435560024 C3 0.4659746000 2 H0_0 H -0.1159198444 0.5535463059 -0.5084059471 H 0.3325750000 0 C0_0 C -0.0477960371 0.5636579618 -0.5009803905 C2 0.5043514000 1 H1_0 H -0.0559945755 0.8154448674 0.1624478632 H 0.0677642000 0 H2_0 H -0.0819362580 1.1946677885 0.1497169202 H 0.0677642000 0 H3_0 H -0.0354765126 1.1813272305 0.0505944393 H 0.0677642000 0 H8_0 H -0.0176848169 0.8676689704 -0.2473519869 H 0.1201610000 0 C3_0 C -0.1791044298 0.3308987669 -0.4719027513 C3 -0.3694294000 2 C7_0 C -0.1789063013 0.3571217273 -0.1787123338 C3 -0.1393062000 2 N2_0 N -0.0342337404 0.4569746581 -0.6318895488 N -0.4826460000 1 N1_0 N -0.1635719733 0.3794550845 -0.6437375995 N 0.6580224000 2 C4_0 C -0.2144881579 0.1951998588 -0.4326006478 C3 -0.0094750000 2 C6_0 C -0.2136226056 0.2233156652 -0.1438950289 C3 -0.1201610000 2 H7_0 H -0.1655849291 0.4088637847 -0.0767290735 H 0.1201610000 0 O0_0 O -0.1318145704 0.5044267005 -0.6853032717 O1 -0.3770620000 2 O1_0 O -0.1814338666 0.3008970594 -0.7496186079 O1 -0.3770620000 2 C5_0 C -0.2320334833 0.1435810621 -0.2705207224 C3 -0.1201610000 2 H4_0 H -0.2273492651 0.1319799647 -0.5347790693 H 0.1201610000 0 H6_0 H -0.2265078919 0.1753860625 -0.0150932750 H 0.1201610000 0 H5_0 H -0.2595331730 0.0402755930 -0.2423206323 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_497 _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 3.8592500510 _cell_length_b 18.6814942348 _cell_length_c 9.2156450224 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.1191726775 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2609366918 0.7312799114 0.3011190401 S2 -0.0456008000 3 C8_0 C -0.2088437249 0.7081319732 0.4908382341 C3 0.4517458000 2 C11_0 C -0.2179714788 0.6432960243 0.2506111796 C3 0.0995224000 2 N0_0 N -0.1886192001 0.7540070537 0.6115390967 N -0.5066723000 2 C9_0 C -0.1619195544 0.6338910876 0.5124428560 C3 -0.4854364000 2 C1_0 C -0.2493100573 0.6255348052 0.0877147016 C4 -0.1639421000 3 C10_0 C -0.1654753397 0.5979094128 0.3754580681 C3 -0.1193350000 2 C2_0 C -0.3193491301 0.8223603910 0.6056951124 C3 0.4659746000 2 H0_0 H -0.0601709232 0.7346389002 0.7287279687 H 0.3325750000 0 C0_0 C -0.1314468652 0.5994530806 0.6536229216 C2 0.5043514000 1 H1_0 H -0.5506263485 0.6163170089 -0.0003197369 H 0.0677642000 0 H2_0 H -0.0888609732 0.5762329680 0.0944611509 H 0.0677642000 0 H3_0 H -0.1330176627 0.6681700980 0.0399655365 H 0.0677642000 0 H8_0 H -0.1344891810 0.5401772542 0.3690744374 H 0.1201610000 0 C3_0 C -0.2550548196 0.8598794796 0.7516066239 C3 -0.3694294000 2 C7_0 C -0.5292825299 0.8593228424 0.4583727593 C3 -0.1393062000 2 N2_0 N -0.1124514940 0.5718122621 0.7708938538 N -0.4826460000 1 N1_0 N -0.0500763852 0.8288767117 0.9087872298 N 0.6580224000 2 C4_0 C -0.3935194117 0.9300663281 0.7453404396 C3 -0.0094750000 2 C6_0 C -0.6640284278 0.9279804932 0.4558924278 C3 -0.1201610000 2 H7_0 H -0.5958664581 0.8328900665 0.3439324598 H 0.1201610000 0 O0_0 O -0.0025194947 0.8642463722 1.0313148857 O1 -0.3770620000 2 O1_0 O 0.0814938676 0.7657314790 0.9206123122 O1 -0.3770620000 2 C5_0 C -0.5938649129 0.9646529895 0.5996821769 C3 -0.1201610000 2 H4_0 H -0.3377455951 0.9556418143 0.8595203864 H 0.1201610000 0 H6_0 H -0.8325738033 0.9533056282 0.3390893813 H 0.1201610000 0 H5_0 H -0.6988864252 1.0191091779 0.5960111031 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_498 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2920654032 _cell_length_b 3.9411404792 _cell_length_c 41.0782045677 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9345660322 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1368131090 0.8442457456 0.1621602118 S2 -0.0456008000 3 C8_0 C 0.0862280522 0.6988389383 0.1518574979 C3 0.4517458000 2 C11_0 C -0.1441288256 0.7083759784 0.2025304881 C3 0.0995224000 2 N0_0 N 0.1933099620 0.7293063610 0.1221690604 N -0.5066723000 2 C9_0 C 0.1504394052 0.5416894910 0.1789900603 C3 -0.4854364000 2 C1_0 C -0.3109715287 0.7690356759 0.2266080971 C4 -0.1639421000 3 C10_0 C 0.0176091763 0.5523420310 0.2075654515 C3 -0.1193350000 2 C2_0 C 0.1600793919 0.8728526136 0.0930775578 C3 0.4659746000 2 H0_0 H 0.3267100162 0.6334445862 0.1205906475 H 0.3325750000 0 C0_0 C 0.3240620619 0.3823238032 0.1772637061 C2 0.5043514000 1 H1_0 H -0.4359785328 0.6708234735 0.2175374056 H 0.0677642000 0 H2_0 H -0.3333784421 1.0409890482 0.2314258907 H 0.0677642000 0 H3_0 H -0.2948224784 0.6422418705 0.2498853930 H 0.0677642000 0 H8_0 H 0.0416110348 0.4430201489 0.2309774440 H 0.1201610000 0 C3_0 C 0.3018341648 0.8720742247 0.0655258172 C3 -0.3694294000 2 C7_0 C -0.0100647319 1.0253062676 0.0882779433 C3 -0.1393062000 2 N2_0 N 0.4673289878 0.2442298893 0.1754219921 N -0.4826460000 1 N1_0 N 0.4783359943 0.7130923259 0.0663602502 N 0.6580224000 2 C4_0 C 0.2705059351 1.0217135632 0.0356753542 C3 -0.0094750000 2 C6_0 C -0.0377661889 1.1726224012 0.0586657516 C3 -0.1201610000 2 H7_0 H -0.1238079175 1.0287557541 0.1080359732 H 0.1201610000 0 O0_0 O 0.5157584520 0.5768316152 0.0927478497 O1 -0.3770620000 2 O1_0 O 0.5915191803 0.7071686752 0.0410003468 O1 -0.3770620000 2 C5_0 C 0.1034792964 1.1730410558 0.0321412811 C3 -0.1201610000 2 H4_0 H 0.3805916894 1.0159245505 0.0153527200 H 0.1201610000 0 H6_0 H -0.1706828891 1.2907109915 0.0562911461 H 0.1201610000 0 H5_0 H 0.0831640276 1.2885491075 0.0088105413 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 3.9210612059 _cell_length_b 78.6679942108 _cell_length_c 8.2048963653 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.0170790789 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4907865148 0.1684209815 0.4547037107 S2 -0.0456008000 3 C8_0 C -0.4216394330 0.1732682994 0.2398447012 C3 0.4517458000 2 C11_0 C -0.6559138422 0.1482148092 0.4382660150 C3 0.0995224000 2 N0_0 N -0.2703551221 0.1877708795 0.1506076145 N -0.5066723000 2 C9_0 C -0.5328496277 0.1596565644 0.1597992492 C3 -0.4854364000 2 C1_0 C -0.7765503018 0.1364403858 0.5905494442 C4 -0.1639421000 3 C10_0 C -0.6629369491 0.1455463012 0.2747146095 C3 -0.1193350000 2 C2_0 C -0.1398195834 0.2022562905 0.2004171837 C3 0.4659746000 2 H0_0 H -0.2280354035 0.1880049753 0.0182522021 H 0.3325750000 0 C0_0 C -0.5249782042 0.1603656573 -0.0127865819 C2 0.5043514000 1 H1_0 H -0.9925733639 0.1422680389 0.7017036624 H 0.0677642000 0 H2_0 H -0.5516830850 0.1330760843 0.6344420539 H 0.0677642000 0 H3_0 H -0.8823972997 0.1247343694 0.5533017043 H 0.0677642000 0 H8_0 H -0.7668664642 0.1339657711 0.2368531883 H 0.1201610000 0 C3_0 C 0.0377705458 0.2149885656 0.0728626782 C3 -0.3694294000 2 C7_0 C -0.1700882181 0.2055507221 0.3744060600 C3 -0.1393062000 2 N2_0 N -0.5227152264 0.1612583988 -0.1557527826 N -0.4826460000 1 N1_0 N 0.0801466513 0.2135119642 -0.1078294368 N 0.6580224000 2 C4_0 C 0.1740216387 0.2298855233 0.1219554820 C3 -0.0094750000 2 C6_0 C -0.0343491131 0.2203392433 0.4197075729 C3 -0.1201610000 2 H7_0 H -0.3085223572 0.1965482677 0.4773834098 H 0.1201610000 0 O0_0 O -0.0559171410 0.2008303175 -0.1579988566 O1 -0.3770620000 2 O1_0 O 0.2470965603 0.2248453668 -0.2123166663 O1 -0.3770620000 2 C5_0 C 0.1382224912 0.2326751228 0.2933531967 C3 -0.1201610000 2 H4_0 H 0.3093558504 0.2391113083 0.0208930884 H 0.1201610000 0 H6_0 H -0.0628037623 0.2222303225 0.5555022774 H 0.1201610000 0 H5_0 H 0.2441862917 0.2443658795 0.3277890051 H 0.1201610000 0 H4_1 H -0.2549797182 0.1152957943 0.2591371687 H 0.1201610000 0 C4_1 C -0.1262740024 0.1060115437 0.1573623328 C3 -0.0094750000 2 C3_1 C 0.0082418369 0.0910042708 0.2054567287 C3 -0.3694294000 2 C5_1 C -0.0954671563 0.1087890849 -0.0134935740 C3 -0.1201610000 2 N1_1 N -0.0317222561 0.0894892415 0.3857813560 N 0.6580224000 2 C2_1 C 0.1801534321 0.0781919302 0.0779817042 C3 0.4659746000 2 C6_1 C 0.0697983511 0.0963111796 -0.1396524356 C3 -0.1201610000 2 H5_1 H -0.2001388354 0.1204702237 -0.0493348325 H 0.1201610000 0 O0_1 O -0.1967298037 0.1008479140 0.4903356272 O1 -0.3770620000 2 O1_1 O 0.1039822229 0.0767594007 0.4354872262 O1 -0.3770620000 2 N0_1 N 0.3099055122 0.0636677663 0.1273675130 N -0.5066723000 2 C7_1 C 0.2047381326 0.0814593351 -0.0952418163 C3 -0.1393062000 2 H6_1 H 0.0931107476 0.0981411924 -0.2747732609 H 0.1201610000 0 C8_1 C 0.4570498524 0.0490845063 0.0386296736 C3 0.4517458000 2 H0_1 H 0.2703326890 0.0639395691 0.2594711080 H 0.3325750000 0 H7_1 H 0.3368529612 0.0723579045 -0.1982630675 H 0.1201610000 0 S0_1 S 0.5281168310 0.0442534536 -0.1764864004 S2 -0.0456008000 3 C9_1 C 0.5626986355 0.0353815047 0.1196556326 C3 -0.4854364000 2 C11_1 C 0.6861449926 0.0239169307 -0.1586852932 C3 0.0995224000 2 C0_1 C 0.5532406824 0.0360308828 0.2925306838 C2 0.5043514000 1 C10_1 C 0.6886559652 0.0211999320 0.0055076463 C3 -0.1193350000 2 C1_1 C 0.8051028770 0.0120498471 -0.3103197389 C4 -0.1639421000 3 N2_1 N 0.5508956583 0.0368445796 0.4355443789 N -0.4826460000 1 H8_1 H 0.7789564561 0.0093803849 0.0455411294 H 0.1201610000 0 H1_1 H 0.9003282554 0.0001185551 -0.2717248602 H 0.0677642000 0 H2_1 H 1.0280523656 0.0175612596 -0.4206963844 H 0.0677642000 0 H3_1 H 0.5824969814 0.0090781551 -0.3573103710 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_500 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4464090980 _cell_length_b 11.5215329675 _cell_length_c 14.2066010429 _cell_angle_alpha 80.8785753629 _cell_angle_beta 87.2567400859 _cell_angle_gamma 83.3074419922 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4348125735 0.5117114307 0.8232317768 S2 -0.0456008000 3 C8_0 C 0.5287055975 0.4713326559 0.7179705294 C3 0.4517458000 2 C11_0 C 0.4321803194 0.6618242240 0.7804206426 C3 0.0995224000 2 N0_0 N 0.5682415089 0.3590167630 0.6963738885 N -0.5066723000 2 C9_0 C 0.5554675791 0.5724361038 0.6519096078 C3 -0.4854364000 2 C1_0 C 0.3709565854 0.7508829402 0.8438043786 C4 -0.1639421000 3 C10_0 C 0.4986096780 0.6796218549 0.6883668165 C3 -0.1193350000 2 C2_0 C 0.5833628160 0.2505748392 0.7524172506 C3 0.4659746000 2 H0_0 H 0.5956008488 0.3521681122 0.6251431637 H 0.3325750000 0 C0_0 C 0.6402333629 0.5643446571 0.5621317215 C2 0.5043514000 1 H1_0 H 0.4512925368 0.7354250716 0.9084883428 H 0.0677642000 0 H2_0 H 0.2282948503 0.7497324816 0.8668702013 H 0.0677642000 0 H3_0 H 0.3891042790 0.8396482792 0.8059043861 H 0.0677642000 0 H8_0 H 0.5105531326 0.7666091632 0.6472383486 H 0.1201610000 0 C3_0 C 0.6335960220 0.1451769440 0.7108560321 C3 -0.3694294000 2 C7_0 C 0.5547801071 0.2353292732 0.8526174319 C3 -0.1393062000 2 N2_0 N 0.7142133116 0.5527940108 0.4891033110 N -0.4826460000 1 N1_0 N 0.6697768986 0.1468019589 0.6105031249 N 0.6580224000 2 C4_0 C 0.6551245807 0.0336853218 0.7682291359 C3 -0.0094750000 2 C6_0 C 0.5800319116 0.1247457327 0.9075401976 C3 -0.1201610000 2 H7_0 H 0.5156609245 0.3116546720 0.8882951568 H 0.1201610000 0 O0_0 O 0.6580506821 0.2449307643 0.5551887490 O1 -0.3770620000 2 O1_0 O 0.7125059841 0.0515136897 0.5795203403 O1 -0.3770620000 2 C5_0 C 0.6306867418 0.0225921457 0.8659461752 C3 -0.1201610000 2 H4_0 H 0.6945054720 -0.0427012454 0.7327148312 H 0.1201610000 0 H6_0 H 0.5628710081 0.1179483603 0.9846963260 H 0.1201610000 0 H5_0 H 0.6555525472 -0.0636494496 0.9099286531 H 0.1201610000 0 O0_1 O 0.8243939292 0.4582623937 0.9730677308 O1 -0.3770620000 2 N1_1 N 0.8175578508 0.5647656474 0.9317768991 N 0.6580224000 2 O1_1 O 0.7435853742 0.6475955810 0.9716590472 O1 -0.3770620000 2 C3_1 C 0.8953269534 0.5899602663 0.8374625525 C3 -0.3694294000 2 C2_1 C 0.9712517013 0.4990650315 0.7842715003 C3 0.4659746000 2 C4_1 C 0.8931196729 0.7099721790 0.7979169621 C3 -0.0094750000 2 N0_1 N 0.9773228580 0.3824349845 0.8245089455 N -0.5066723000 2 C7_1 C 1.0401104070 0.5361708334 0.6913620806 C3 -0.1393062000 2 C5_1 C 0.9615999115 0.7429238798 0.7067809849 C3 -0.1201610000 2 H4_1 H 0.8392126772 0.7749584495 0.8425782648 H 0.1201610000 0 C8_1 C 1.0374912564 0.2803048861 0.7892379133 C3 0.4517458000 2 H0_1 H 0.9303857880 0.3735754551 0.8948861782 H 0.3325750000 0 C6_1 C 1.0356266414 0.6548247040 0.6536813960 C3 -0.1201610000 2 H7_1 H 1.1038711718 0.4724933792 0.6476957927 H 0.1201610000 0 H5_1 H 0.9594206458 0.8361606005 0.6768352359 H 0.1201610000 0 S0_1 S 1.0891082370 0.2657086170 0.6715760244 S2 -0.0456008000 3 C9_1 C 1.0570833260 0.1688201885 0.8465619694 C3 -0.4854364000 2 H6_1 H 1.0938440226 0.6786774609 0.5822710615 H 0.1201610000 0 C11_1 C 1.1367053204 0.1127172176 0.6978865858 C3 0.0995224000 2 C0_1 C 1.0220957524 0.1542950764 0.9457408669 C2 0.5043514000 1 C10_1 C 1.1130940044 0.0747766425 0.7934519717 C3 -0.1193350000 2 C1_1 C 1.1930311424 0.0424894372 0.6195711182 C4 -0.1639421000 3 N2_1 N 0.9912306786 0.1444867878 1.0280465915 N -0.4826460000 1 H8_1 H 1.1312019706 -0.0172969719 0.8269863472 H 0.1201610000 0 H1_1 H 1.0841462657 0.0457731471 0.5692092553 H 0.0677642000 0 H2_1 H 1.2294157045 -0.0505914978 0.6495215950 H 0.0677642000 0 H3_1 H 1.3108146162 0.0734404341 0.5775499462 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_501 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7059730383 _cell_length_b 10.8708760552 _cell_length_c 14.7352633306 _cell_angle_alpha 77.2069373317 _cell_angle_beta 88.6776395580 _cell_angle_gamma 85.8756090749 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4141087388 0.1897966081 0.7516371322 S2 -0.0456008000 3 C8_0 C 0.5112184502 0.1068958251 0.6745168155 C3 0.4517458000 2 C11_0 C 0.3958788517 0.3308169577 0.6682922520 C3 0.0995224000 2 N0_0 N 0.5688095874 -0.0180446050 0.6941342825 N -0.5066723000 2 C9_0 C 0.5266555050 0.1870578311 0.5861451154 C3 -0.4854364000 2 C1_0 C 0.3259971765 0.4491263110 0.6953307510 C4 -0.1639421000 3 C10_0 C 0.4591716912 0.3135668173 0.5841926720 C3 -0.1193350000 2 C2_0 C 0.5526245335 -0.1126383320 0.7719760983 C3 0.4659746000 2 H0_0 H 0.6268961384 -0.0526846662 0.6398821539 H 0.3325750000 0 C0_0 C 0.6078574180 0.1483271477 0.5094678972 C2 0.5043514000 1 H1_0 H 0.3223429600 0.5277590965 0.6340504021 H 0.0677642000 0 H2_0 H 0.4097563830 0.4740016893 0.7471729729 H 0.0677642000 0 H3_0 H 0.1936167374 0.4407616494 0.7245082972 H 0.0677642000 0 H8_0 H 0.4594735927 0.3884681493 0.5214374785 H 0.1201610000 0 C3_0 C 0.6067082625 -0.2408932212 0.7691472940 C3 -0.3694294000 2 C7_0 C 0.4812912779 -0.0923328533 0.8570908726 C3 -0.1393062000 2 N2_0 N 0.6790106235 0.1184327609 0.4457258274 N -0.4826460000 1 N1_0 N 0.6718791696 -0.2754015249 0.6859272001 N 0.6580224000 2 C4_0 C 0.5930119937 -0.3398366039 0.8481530756 C3 -0.0094750000 2 C6_0 C 0.4679960969 -0.1910120237 0.9339179634 C3 -0.1201610000 2 H7_0 H 0.4344559138 0.0018504001 0.8641151163 H 0.1201610000 0 O0_0 O 0.6835055476 -0.3895421948 0.6821900490 O1 -0.3770620000 2 O1_0 O 0.7148557859 -0.1902024096 0.6173811278 O1 -0.3770620000 2 C5_0 C 0.5252769595 -0.3153683186 0.9304166872 C3 -0.1201610000 2 H4_0 H 0.6392198348 -0.4350520777 0.8428494338 H 0.1201610000 0 H6_0 H 0.4115423601 -0.1712254314 0.9979775499 H 0.1201610000 0 H5_0 H 0.5148948578 -0.3908943672 0.9921577810 H 0.1201610000 0 O0_1 O 0.1676820437 0.2084820188 0.9347906572 O1 -0.3770620000 2 N1_1 N 0.1386777975 0.1299415774 1.0079703253 N 0.6580224000 2 O1_1 O 0.1887221356 0.0138924304 1.0172220980 O1 -0.3770620000 2 C3_1 C 0.0482036191 0.1709880709 1.0833006048 C3 -0.3694294000 2 C2_1 C 0.0121762015 0.0864216037 1.1702429240 C3 0.4659746000 2 C4_1 C -0.0027660401 0.3006256563 1.0684695734 C3 -0.0094750000 2 N0_1 N 0.0637924133 -0.0395304895 1.1840701581 N -0.5066723000 2 C7_1 C -0.0770831016 0.1401997744 1.2385261208 C3 -0.1393062000 2 C5_1 C -0.0875742680 0.3500634567 1.1373283137 C3 -0.1201610000 2 H4_1 H 0.0259103549 0.3595104888 1.0008387498 H 0.1201610000 0 C8_1 C 0.0588089519 -0.1364745304 1.2612188561 C3 0.4517458000 2 H0_1 H 0.1230718059 -0.0603252596 1.1248979718 H 0.3325750000 0 C6_1 C -0.1247341642 0.2683469708 1.2224144272 C3 -0.1201610000 2 H7_1 H -0.1139976782 0.0816741553 1.3049959767 H 0.1201610000 0 H5_1 H -0.1267380210 0.4506287949 1.1251202186 H 0.1201610000 0 S0_1 S -0.0116438108 -0.1255492499 1.3715956848 S2 -0.0456008000 3 C9_1 C 0.1208669014 -0.2612294446 1.2614179497 C3 -0.4854364000 2 H6_1 H -0.1947236410 0.3042021696 1.2773478701 H 0.1201610000 0 C11_1 C 0.0433175550 -0.2845173817 1.4181836672 C3 0.0995224000 2 C0_1 C 0.1926314859 -0.3009857508 1.1830205823 C2 0.5043514000 1 C10_1 C 0.1116027067 -0.3435410877 1.3512779414 C3 -0.1193350000 2 C1_1 C 0.0164075655 -0.3381540648 1.5191323540 C4 -0.1639421000 3 N2_1 N 0.2553540360 -0.3365274205 1.1194451460 N -0.4826460000 1 H8_1 H 0.1582235298 -0.4426511324 1.3643964616 H 0.1201610000 0 H1_1 H 0.0707694252 -0.2798376047 1.5621415393 H 0.0677642000 0 H2_1 H -0.1220347464 -0.3437060012 1.5377004433 H 0.0677642000 0 H3_1 H 0.0808188919 -0.4334699676 1.5375601854 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_502 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.9595267654 _cell_length_b 3.8607865637 _cell_length_c 15.0740257519 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0117529033 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9119456590 0.3168038704 -0.1251202909 S2 -0.0456008000 3 C8_0 C -0.9024782360 0.1927881610 -0.2292704693 C3 0.4517458000 2 C11_0 C -0.9527082146 0.1879803651 -0.1496026476 C3 0.0995224000 2 N0_0 N -0.8731761332 0.2506240249 -0.2625979089 N -0.5066723000 2 C9_0 C -0.9301684551 0.0535520737 -0.2806234014 C3 -0.4854364000 2 C1_0 C -0.9761899378 0.2179012269 -0.0818554256 C4 -0.1639421000 3 C10_0 C -0.9585604744 0.0554314561 -0.2342727318 C3 -0.1193350000 2 C2_0 C -0.8423791886 0.3089619040 -0.2181383769 C3 0.4659746000 2 H0_0 H -0.8738386019 0.2797184764 -0.3310037980 H 0.3325750000 0 C0_0 C -0.9290953390 -0.0822640771 -0.3669190449 C2 0.5043514000 1 H1_0 H -0.9996802232 0.0964505323 -0.1076652854 H 0.0677642000 0 H2_0 H -0.9808994646 0.4889927915 -0.0654527652 H 0.0677642000 0 H3_0 H -0.9664098816 0.0884073636 -0.0193579131 H 0.0677642000 0 H8_0 H -0.9823102613 -0.0467521247 -0.2625014501 H 0.1201610000 0 C3_0 C -0.8166796079 0.4434999159 -0.2646311358 C3 -0.3694294000 2 C7_0 C -0.8343090212 0.2380403078 -0.1261485261 C3 -0.1393062000 2 N2_0 N -0.9278127642 -0.2014549143 -0.4378891102 N -0.4826460000 1 N1_0 N -0.8217640039 0.5315216427 -0.3578702450 N 0.6580224000 2 C4_0 C -0.7850121910 0.4994397059 -0.2198593920 C3 -0.0094750000 2 C6_0 C -0.8029319944 0.2957694566 -0.0833257024 C3 -0.1201610000 2 H7_0 H -0.8526319126 0.1255053505 -0.0881292957 H 0.1201610000 0 O0_0 O -0.8479821040 0.4368901075 -0.4046220499 O1 -0.3770620000 2 O1_0 O -0.8001304527 0.6996290644 -0.3907335954 O1 -0.3770620000 2 C5_0 C -0.7779541567 0.4278719488 -0.1298571601 C3 -0.1201610000 2 H4_0 H -0.7664179672 0.5955456012 -0.2592471070 H 0.1201610000 0 H6_0 H -0.7977559877 0.2299246860 -0.0128182198 H 0.1201610000 0 H5_0 H -0.7532279661 0.4693560746 -0.0958709952 H 0.1201610000 0 H2_1 H -0.7488427322 0.3944287379 0.1163323244 H 0.0677642000 0 C1_1 C -0.7253328433 0.2762326538 0.1049638937 C4 -0.1639421000 3 C11_1 C -0.7014877035 0.3095348393 0.1875467360 C3 0.0995224000 2 H1_1 H -0.7298145675 0.0045288220 0.0856865614 H 0.0677642000 0 H3_1 H -0.7159510142 0.4075079502 0.0485349758 H 0.0677642000 0 S0_1 S -0.6608913897 0.1744515815 0.1896967088 S2 -0.0456008000 3 C10_1 C -0.7067839825 0.4449850121 0.2684065652 C3 -0.1193350000 2 C8_1 C -0.6509298475 0.2952470403 0.3000691040 C3 0.4517458000 2 C9_1 C -0.6783442298 0.4427258258 0.3332272787 C3 -0.4854364000 2 H8_1 H -0.7304156468 0.5446121920 0.2824360493 H 0.1201610000 0 N0_1 N -0.6214477868 0.2513560370 0.3524819647 N -0.5066723000 2 C0_1 C -0.6772386039 0.5801251616 0.4200016607 C2 0.5043514000 1 C2_1 C -0.5922859786 0.1072457651 0.3355115876 C3 0.4659746000 2 H0_1 H -0.6205193222 0.3241778560 0.4190463445 H 0.3325750000 0 N2_1 N -0.6760267165 0.7009394018 0.4916708547 N -0.4826460000 1 C3_1 C -0.5659821327 0.0646651704 0.4068827897 C3 -0.3694294000 2 C7_1 C -0.5862625555 -0.0046321206 0.2497552772 C3 -0.1393062000 2 N1_1 N -0.5679384638 0.1860117332 0.4960505249 N 0.6580224000 2 C4_1 C -0.5363009313 -0.0931469380 0.3912624286 C3 -0.0094750000 2 C6_1 C -0.5567333715 -0.1573364542 0.2358164514 C3 -0.1201610000 2 H7_1 H -0.6046241245 0.0346100776 0.1921940563 H 0.1201610000 0 O0_1 O -0.5439356520 0.1442333005 0.5544728752 O1 -0.3770620000 2 O1_1 O -0.5938095491 0.3381300734 0.5138864187 O1 -0.3770620000 2 C5_1 C -0.5315817626 -0.2055074014 0.3068534275 C3 -0.1201610000 2 H4_1 H -0.5170744350 -0.1232562753 0.4470676946 H 0.1201610000 0 H6_1 H -0.5532164262 -0.2393606499 0.1684721512 H 0.1201610000 0 H5_1 H -0.5084715656 -0.3283330820 0.2961275634 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_503 _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 42.9152277641 _cell_length_b 3.8557841095 _cell_length_c 15.0575318795 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.7043753801 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4224818157 1.0722056547 0.5809691463 S2 -0.0456008000 3 C8_0 C 0.4125067725 0.9509745760 0.6969580453 C3 0.4517458000 2 C11_0 C 0.4630646592 0.9401048647 0.5563818772 C3 0.0995224000 2 N0_0 N 0.3829393507 0.9901797158 0.7658234353 N -0.5066723000 2 C9_0 C 0.4399026926 0.8058855719 0.7150754485 C3 -0.4854364000 2 C1_0 C 0.4869170087 0.9753823338 0.4605095743 C4 -0.1639421000 3 C10_0 C 0.4683505876 0.8054795654 0.6345099520 C3 -0.1193350000 2 C2_0 C 0.3537296462 1.1307570480 0.7653418102 C3 0.4659746000 2 H0_0 H 0.3819758496 0.9125650645 0.8326480147 H 0.3325750000 0 C0_0 C 0.4386210923 0.6684408419 0.8027526217 C2 0.5043514000 1 H1_0 H 0.5103859887 0.8573438468 0.4586522883 H 0.0677642000 0 H2_0 H 0.4913742307 1.2478660571 0.4391538106 H 0.0677642000 0 H3_0 H 0.4776415404 0.8451316057 0.4089452647 H 0.0677642000 0 H8_0 H 0.4920022906 0.7087476312 0.6355472199 H 0.1201610000 0 C3_0 C 0.3271906681 1.1628387975 0.8512702156 C3 -0.3694294000 2 C7_0 C 0.3478121848 1.2504951593 0.6833131256 C3 -0.1393062000 2 N2_0 N 0.4370539884 0.5478640967 0.8754806262 N -0.4826460000 1 N1_0 N 0.3292137818 1.0409770920 0.9391945356 N 0.6580224000 2 C4_0 C 0.2972140962 1.3129928112 0.8523788635 C3 -0.0094750000 2 C6_0 C 0.3181104717 1.3973767291 0.6861102927 C3 -0.1201610000 2 H7_0 H 0.3665170576 1.2232264176 0.6155529004 H 0.1201610000 0 O0_0 O 0.3052360490 1.0826445383 1.0112133924 O1 -0.3770620000 2 O1_0 O 0.3550744347 0.8894246692 0.9424019148 O1 -0.3770620000 2 C5_0 C 0.2925061151 1.4308458417 0.7710189585 C3 -0.1201610000 2 H4_0 H 0.2780310126 1.3322060641 0.9195063235 H 0.1201610000 0 H6_0 H 0.3147956174 1.4864075839 0.6210309478 H 0.1201610000 0 H5_0 H 0.2692250754 1.5475839243 0.7727244156 H 0.1201610000 0 H4_1 H 0.5278984288 1.3517202339 0.5731924466 H 0.1201610000 0 C4_1 C 0.5464927248 1.2519552293 0.6015129762 C3 -0.0094750000 2 C3_1 C 0.5779017058 1.1941153158 0.5379988441 C3 -0.3694294000 2 C5_1 C 0.5397341844 1.1786313097 0.6953409171 C3 -0.1201610000 2 N1_1 N 0.5826366081 1.2842850348 0.4422302353 N 0.6580224000 2 C2_1 C 0.6036722399 1.0556442588 0.5690360869 C3 0.4659746000 2 C6_1 C 0.5647673762 1.0423203273 0.7268653623 C3 -0.1201610000 2 H5_1 H 0.5152241853 1.2223960515 0.7439519152 H 0.1201610000 0 O0_1 O 0.6086993320 1.1916402443 0.3800733607 O1 -0.3770620000 2 O1_1 O 0.5608333563 1.4527208345 0.4223103275 O1 -0.3770620000 2 N0_1 N 0.6342064856 0.9954636625 0.5067108492 N -0.5066723000 2 C7_1 C 0.5958699570 0.9827209406 0.6655793841 C3 -0.1393062000 2 H6_1 H 0.5598408512 0.9748450907 0.8001625594 H 0.1201610000 0 C8_1 C 0.6634452643 0.9300841773 0.5232247737 C3 0.4517458000 2 H0_1 H 0.6347968115 1.0276393969 0.4380360227 H 0.3325750000 0 H7_1 H 0.6142360182 0.8673096836 0.6925555230 H 0.1201610000 0 S0_1 S 0.6733741439 1.0528277206 0.6214332093 S2 -0.0456008000 3 C9_1 C 0.6906954228 0.7843559210 0.4562998961 C3 -0.4854364000 2 C11_1 C 0.7137535522 0.9149458317 0.5739234497 C3 0.0995224000 2 C0_1 C 0.6893305994 0.6542244690 0.3702167199 C2 0.5043514000 1 C10_1 C 0.7190940432 0.7785237674 0.4864166233 C3 -0.1193350000 2 C1_1 C 0.7373945041 0.9446231458 0.6278363005 C4 -0.1639421000 3 N2_1 N 0.6877459516 0.5424992418 0.2994150691 N -0.4826460000 1 H8_1 H 0.7424132179 0.6671212814 0.4450246789 H 0.1201610000 0 H1_1 H 0.7607778263 0.8242786419 0.5880482400 H 0.0677642000 0 H2_1 H 0.7277503151 0.8143162441 0.6958609924 H 0.0677642000 0 H3_1 H 0.7420773761 1.2165976158 0.6411045242 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_504 _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 37.3343534525 _cell_length_b 8.3159340241 _cell_length_c 3.8712407853 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6338813835 0.4478292921 0.8391244318 S2 -0.0456008000 3 C8_0 C -0.6456105834 0.6383750040 0.7040082873 C3 0.4517458000 2 C11_0 C -0.6777744717 0.3970853884 0.9398650931 C3 0.0995224000 2 N0_0 N -0.6227820589 0.7595096305 0.6005718150 N -0.5066723000 2 C9_0 C -0.6826941609 0.6601173556 0.7359161289 C3 -0.4854364000 2 C1_0 C -0.6865738663 0.2337149246 1.0725874488 C4 -0.1639421000 3 C10_0 C -0.7005286177 0.5224835497 0.8719501880 C3 -0.1193350000 2 C2_0 C -0.5887063299 0.7553350964 0.4728933845 C3 0.4659746000 2 H0_0 H -0.6324310842 0.8760490561 0.6139946343 H 0.3325750000 0 C0_0 C -0.7000896930 0.8022528533 0.6302553544 C2 0.5043514000 1 H1_0 H -0.6908090673 0.1474557021 0.8611275537 H 0.0677642000 0 H2_0 H -0.7114331684 0.2385723953 1.2228949349 H 0.0677642000 0 H3_0 H -0.6653616280 0.1856559893 1.2393154412 H 0.0677642000 0 H8_0 H -0.7293489503 0.5160966447 0.9142420384 H 0.1201610000 0 C3_0 C -0.5701119308 0.9016701224 0.3892703293 C3 -0.3694294000 2 C7_0 C -0.5701558508 0.6095903452 0.4096175205 C3 -0.1393062000 2 N2_0 N -0.7141616994 0.9202940622 0.5368744440 N -0.4826460000 1 N1_0 N -0.5855240847 1.0575476443 0.4410364359 N 0.6580224000 2 C4_0 C -0.5352071160 0.8972410979 0.2524607186 C3 -0.0094750000 2 C6_0 C -0.5359160528 0.6089490517 0.2747598460 C3 -0.1201610000 2 H7_0 H -0.5832477103 0.4950576458 0.4596830799 H 0.1201610000 0 O0_0 O -0.6168474798 1.0677635433 0.5671165682 O1 -0.3770620000 2 O1_0 O -0.5679856442 1.1804379277 0.3640266623 O1 -0.3770620000 2 C5_0 C -0.5178248640 0.7530627591 0.1973378861 C3 -0.1201610000 2 H4_0 H -0.5225831526 1.0116052466 0.1911097811 H 0.1201610000 0 H6_0 H -0.5231451114 0.4933769269 0.2243109060 H 0.1201610000 0 H5_0 H -0.4906996895 0.7519491384 0.0932174865 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_505 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3333475472 _cell_length_b 10.6381399436 _cell_length_c 14.3378664416 _cell_angle_alpha 94.2753940738 _cell_angle_beta 95.4629792110 _cell_angle_gamma 71.9826965568 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1782268941 0.0723011082 0.0771732670 S2 -0.0456008000 3 C8_0 C 0.3902893696 0.0481895048 0.1097738357 C3 0.4517458000 2 C11_0 C 0.1384877544 0.2398936638 0.0608358390 C3 0.0995224000 2 N0_0 N 0.5091441877 -0.0681278626 0.1347542769 N -0.5066723000 2 C9_0 C 0.4283730948 0.1672857329 0.1061055354 C3 -0.4854364000 2 C1_0 C -0.0363946040 0.3234874609 0.0322007615 C4 -0.1639421000 3 C10_0 C 0.2836279017 0.2749081778 0.0784858537 C3 -0.1193350000 2 C2_0 C 0.4930574771 -0.1869560423 0.1562669390 C3 0.4659746000 2 H0_0 H 0.6348469627 -0.0702124946 0.1401444187 H 0.3325750000 0 C0_0 C 0.5919022500 0.1770590400 0.1310854178 C2 0.5043514000 1 H1_0 H -0.0478070479 0.4277497033 0.0503683384 H 0.0677642000 0 H2_0 H -0.1309711746 0.2966878205 0.0681369699 H 0.0677642000 0 H3_0 H -0.0660482272 0.3123530008 -0.0437070227 H 0.0677642000 0 H8_0 H 0.2879254120 0.3754373003 0.0738223176 H 0.1201610000 0 C3_0 C 0.6404416884 -0.2995532920 0.1696141699 C3 -0.3694294000 2 C7_0 C 0.3354263428 -0.2054947309 0.1676402077 C3 -0.1393062000 2 N2_0 N 0.7290619703 0.1823335573 0.1524467133 N -0.4826460000 1 N1_0 N 0.8088109051 -0.2913861602 0.1691368457 N 0.6580224000 2 C4_0 C 0.6251157563 -0.4232655429 0.1877109311 C3 -0.0094750000 2 C6_0 C 0.3235750102 -0.3271589018 0.1886047684 C3 -0.1201610000 2 H7_0 H 0.2206857605 -0.1216612106 0.1636912657 H 0.1201610000 0 O0_0 O 0.8309750295 -0.1795615225 0.1638660754 O1 -0.3770620000 2 O1_0 O 0.9316400437 -0.3945119799 0.1749658742 O1 -0.3770620000 2 C5_0 C 0.4685491007 -0.4379319566 0.1968957812 C3 -0.1201610000 2 H4_0 H 0.7399759797 -0.5060263973 0.1964913550 H 0.1201610000 0 H6_0 H 0.1994483366 -0.3356239611 0.1991892808 H 0.1201610000 0 H5_0 H 0.4592322943 -0.5336788947 0.2130654029 H 0.1201610000 0 H3_1 H -0.0156327603 0.2459678926 0.2503166111 H 0.0677642000 0 C1_1 C 0.0181989406 0.3155820329 0.3029972439 C4 -0.1639421000 3 C11_1 C 0.2033946781 0.2799009977 0.3287565805 C3 0.0995224000 2 H1_1 H -0.0523383841 0.3178226518 0.3644029970 H 0.0677642000 0 H2_1 H -0.0246968801 0.4147335960 0.2750445468 H 0.0677642000 0 S0_1 S 0.3236168401 0.1154498496 0.3388219043 S2 -0.0456008000 3 C10_1 C 0.3008147436 0.3618403740 0.3516161167 C3 -0.1193350000 2 C8_1 C 0.5078697180 0.1546935340 0.3713441786 C3 0.4517458000 2 C9_1 C 0.4739678758 0.2926729650 0.3773145894 C3 -0.4854364000 2 H8_1 H 0.2509759800 0.4692167197 0.3528934970 H 0.1201610000 0 N0_1 N 0.6669693803 0.0674889619 0.3861130635 N -0.5066723000 2 C0_1 C 0.5954604484 0.3547127737 0.4119991605 C2 0.5043514000 1 C2_1 C 0.7204094918 -0.0667356131 0.3952399787 C3 0.4659746000 2 H0_1 H 0.7681330137 0.1050745385 0.3886054055 H 0.3325750000 0 N2_1 N 0.6952976058 0.4063761547 0.4435325717 N -0.4826460000 1 C3_1 C 0.8975536285 -0.1386600494 0.4005683803 C3 -0.3694294000 2 C7_1 C 0.6074605529 -0.1411004782 0.4004051653 C3 -0.1393062000 2 N1_1 N 1.0259798320 -0.0767614320 0.3936380671 N 0.6580224000 2 C4_1 C 0.9539754093 -0.2753528698 0.4137249888 C3 -0.0094750000 2 C6_1 C 0.6660362112 -0.2761632658 0.4119000501 C3 -0.1201610000 2 H7_1 H 0.4716020863 -0.0924690736 0.3980389064 H 0.1201610000 0 O0_1 O 0.9835998182 0.0483218251 0.3902543898 O1 -0.3770620000 2 O1_1 O 1.1766240160 -0.1462238572 0.3911767627 O1 -0.3770620000 2 C5_1 C 0.8399747581 -0.3443325845 0.4198859469 C3 -0.1201610000 2 H4_1 H 1.0898185150 -0.3235759059 0.4213370272 H 0.1201610000 0 H6_1 H 0.5751048053 -0.3299176859 0.4161269990 H 0.1201610000 0 H5_1 H 0.8824317441 -0.4496997292 0.4316674601 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_506 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7984588843 _cell_length_b 8.3639839060 _cell_length_c 20.6620582340 _cell_angle_alpha 101.1434821949 _cell_angle_beta 80.6301597437 _cell_angle_gamma 116.6585156724 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6863474437 0.7436267398 0.9497964995 S2 -0.0456008000 3 C8_0 C 0.7464587667 0.9558829653 0.9308627949 C3 0.4517458000 2 C11_0 C 0.6656597594 0.6451484217 0.8676531351 C3 0.0995224000 2 N0_0 N 0.7730543825 1.1088218845 0.9748704723 N -0.5066723000 2 C9_0 C 0.7569635786 0.9498198985 0.8619869712 C3 -0.4854364000 2 C1_0 C 0.6139582070 0.4489580782 0.8491636246 C4 -0.1639421000 3 C10_0 C 0.7063094654 0.7716491358 0.8272758285 C3 -0.1193350000 2 C2_0 C 0.7776746537 1.1427509049 1.0422649690 C3 0.4659746000 2 H0_0 H 0.7862091490 1.2202126474 0.9559456280 H 0.3325750000 0 C0_0 C 0.8216570094 1.1028660089 0.8296070178 C2 0.5043514000 1 H1_0 H 0.7424974548 0.4228271713 0.8404717122 H 0.0677642000 0 H2_0 H 0.5410796727 0.4000932014 0.8032915368 H 0.0677642000 0 H3_0 H 0.5176030791 0.3701499593 0.8878591832 H 0.0677642000 0 H8_0 H 0.6978520196 0.7389423288 0.7739994088 H 0.1201610000 0 C3_0 C 0.7889018498 1.3122629129 1.0778393895 C3 -0.3694294000 2 C7_0 C 0.7727720094 1.0168788400 1.0802303113 C3 -0.1393062000 2 N2_0 N 0.8808264853 1.2268806762 0.8004239445 N -0.4826460000 1 N1_0 N 0.7957342001 1.4523358098 1.0455555806 N 0.6580224000 2 C4_0 C 0.7940903063 1.3488358191 1.1469639010 C3 -0.0094750000 2 C6_0 C 0.7763770773 1.0551572411 1.1483659477 C3 -0.1201610000 2 H7_0 H 0.7715079248 0.8887295924 1.0561221576 H 0.1201610000 0 O0_0 O 0.8052236256 1.5964120017 1.0790023807 O1 -0.3770620000 2 O1_0 O 0.7916979350 1.4268840896 0.9830587041 O1 -0.3770620000 2 C5_0 C 0.7873564450 1.2214868380 1.1822925193 C3 -0.1201610000 2 H4_0 H 0.8046557749 1.4797096785 1.1716496887 H 0.1201610000 0 H6_0 H 0.7718310806 0.9528476183 1.1751740429 H 0.1201610000 0 H5_0 H 0.7920757973 1.2512542584 1.2358038863 H 0.1201610000 0 H2_1 H 0.8843633655 0.5677071903 0.7078410075 H 0.0677642000 0 C1_1 C 0.8601121706 0.5784367912 0.6582803853 C4 -0.1639421000 3 C11_1 C 0.9942194363 0.7606830578 0.6399607514 C3 0.0995224000 2 H1_1 H 0.7083913287 0.5516628405 0.6589660267 H 0.0677642000 0 H3_1 H 0.8825799687 0.4714771632 0.6233146656 H 0.0677642000 0 S0_1 S 1.0652335184 0.7901447278 0.5573777867 S2 -0.0456008000 3 C10_1 C 1.0766543922 0.9212749863 0.6800252983 C3 -0.1193350000 2 C8_1 C 1.2132408284 1.0174782857 0.5760985783 C3 0.4517458000 2 C9_1 C 1.2005539653 1.0693616247 0.6448812936 C3 -0.4854364000 2 H8_1 H 1.0499434444 0.9359357170 0.7336414875 H 0.1201610000 0 N0_1 N 1.3346269633 1.1318325733 0.5321115936 N -0.5066723000 2 C0_1 C 1.2981496365 1.2472413686 0.6762829097 C2 0.5043514000 1 C2_1 C 1.3570668908 1.1092834634 0.4642858274 C3 0.4659746000 2 H0_1 H 1.4332467866 1.2573927503 0.5518218957 H 0.3325750000 0 N2_1 N 1.3768734120 1.3942654658 0.7035294925 N -0.4826460000 1 C3_1 C 1.5092099286 1.2473965543 0.4297872357 C3 -0.3694294000 2 C7_1 C 1.2344489491 0.9537628791 0.4247455011 C3 -0.1393062000 2 N1_1 N 1.6454419269 1.4112419399 0.4631803785 N 0.6580224000 2 C4_1 C 1.5325359097 1.2267552883 0.3602496718 C3 -0.0094750000 2 C6_1 C 1.2618962153 0.9352207179 0.3562767516 C3 -0.1201610000 2 H7_1 H 1.1121331586 0.8473762243 0.4478248396 H 0.1201610000 0 O0_1 O 1.6324880036 1.4375400715 0.5260629269 O1 -0.3770620000 2 O1_1 O 1.7757250655 1.5245581405 0.4302827087 O1 -0.3770620000 2 C5_1 C 1.4119268944 1.0715127504 0.3234963813 C3 -0.1201610000 2 H4_1 H 1.6466688473 1.3381242922 0.3369483665 H 0.1201610000 0 H6_1 H 1.1634059401 0.8143439524 0.3273295412 H 0.1201610000 0 H5_1 H 1.4317661878 1.0554113903 0.2696771566 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_507 _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 22.0212590205 _cell_length_b 8.3505534519 _cell_length_c 26.4899589445 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9147600404 0.4427547727 0.0791863447 S2 -0.0456008000 3 C8_0 C -0.9563276050 0.2710095425 0.0682927629 C3 0.4517458000 2 C11_0 C -0.8468020185 0.3381114209 0.0843035261 C3 0.0995224000 2 N0_0 N -1.0175866067 0.2585476986 0.0607122933 N -0.5066723000 2 C9_0 C -0.9179970840 0.1364842812 0.0692407054 C3 -0.4854364000 2 C1_0 C -0.7886843543 0.4258349617 0.0927777794 C4 -0.1639421000 3 C10_0 C -0.8559834334 0.1773571136 0.0781126297 C3 -0.1193350000 2 C2_0 C -1.0624656978 0.3707218785 0.0556204772 C3 0.4659746000 2 H0_0 H -1.0348564044 0.1436662605 0.0567340318 H 0.3325750000 0 C0_0 C -0.9400755381 -0.0204973097 0.0632076483 C2 0.5043514000 1 H1_0 H -0.7916766129 0.5087752007 0.1249133205 H 0.0677642000 0 H2_0 H -0.7757342245 0.4954685517 0.0591472707 H 0.0677642000 0 H3_0 H -0.7521927865 0.3399214509 0.1007417034 H 0.0677642000 0 H8_0 H -0.8198366683 0.0888329340 0.0794523907 H 0.1201610000 0 C3_0 C -1.1241839365 0.3211148902 0.0475004446 C3 -0.3694294000 2 C7_0 C -1.0514748189 0.5370436321 0.0581151645 C3 -0.1393062000 2 N2_0 N -0.9597222299 -0.1501602038 0.0589115604 N -0.4826460000 1 N1_0 N -1.1414339418 0.1561783686 0.0431600873 N 0.6580224000 2 C4_0 C -1.1709997819 0.4351643959 0.0433948681 C3 -0.0094750000 2 C6_0 C -1.0981033512 0.6469968921 0.0537404892 C3 -0.1201610000 2 H7_0 H -1.0057910977 0.5834822322 0.0633580601 H 0.1201610000 0 O0_0 O -1.1952958599 0.1209752858 0.0334031241 O1 -0.3770620000 2 O1_0 O -1.1017608807 0.0481997346 0.0495657180 O1 -0.3770620000 2 C5_0 C -1.1584371783 0.5968756042 0.0466903881 C3 -0.1201610000 2 H4_0 H -1.2171545798 0.3928465146 0.0375025317 H 0.1201610000 0 H6_0 H -1.0874871583 0.7742145195 0.0554241936 H 0.1201610000 0 H5_0 H -1.1950138830 0.6836901798 0.0429139575 H 0.1201610000 0 H6_1 H -0.9105918149 0.5470304398 0.1936632140 H 0.1201610000 0 C6_1 C -0.9005300352 0.6746148267 0.1952773145 C3 -0.1201610000 2 C5_1 C -0.8406063215 0.7265221294 0.2035446374 C3 -0.1201610000 2 C7_1 C -0.9474462396 0.7830881435 0.1895724391 C3 -0.1393062000 2 C4_1 C -0.8287305811 0.8885286300 0.2065499368 C3 -0.0094750000 2 H5_1 H -0.8038499197 0.6408114323 0.2084312421 H 0.1201610000 0 C2_1 C -0.9372506656 0.9497212104 0.1924598203 C3 0.4659746000 2 H7_1 H -0.9926850208 0.7352260602 0.1830471293 H 0.1201610000 0 C3_1 C -0.8758874954 1.0011514934 0.2013526870 C3 -0.3694294000 2 H4_1 H -0.7829674641 0.9323167778 0.2133428593 H 0.1201610000 0 N0_1 N -0.9825724485 1.0606810087 0.1874594702 N -0.5066723000 2 N1_1 N -0.8596301144 1.1662204723 0.2062966800 N 0.6580224000 2 C8_1 C -1.0438467995 1.0466382291 0.1802198485 C3 0.4517458000 2 H0_1 H -0.9656230319 1.1761068020 0.1911945108 H 0.3325750000 0 O0_1 O -0.9001507137 1.2728539640 0.2010602210 O1 -0.3770620000 2 O1_1 O -0.8058454382 1.2036425429 0.2157585545 O1 -0.3770620000 2 S0_1 S -1.0856302007 0.8728942940 0.1743982609 S2 -0.0456008000 3 C9_1 C -1.0822158870 1.1806716961 0.1766236812 C3 -0.4854364000 2 C11_1 C -1.1536403966 0.9761090082 0.1674831052 C3 0.0995224000 2 C0_1 C -1.0601607257 1.3382722031 0.1808752194 C2 0.5043514000 1 C10_1 C -1.1443291727 1.1378780945 0.1694283530 C3 -0.1193350000 2 C1_1 C -1.2118035735 0.8863629729 0.1616813404 C4 -0.1639421000 3 N2_1 N -1.0402211579 1.4678369646 0.1845428656 N -0.4826460000 1 H8_1 H -1.1805327956 1.2256966441 0.1661855554 H 0.1201610000 0 H1_1 H -1.2491011367 0.9712209454 0.1552590660 H 0.0677642000 0 H2_1 H -1.2104007953 0.8034420570 0.1294220702 H 0.0677642000 0 H3_1 H -1.2220524494 0.8162484966 0.1958571309 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_508 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 82.1393033343 _cell_length_b 3.8918837749 _cell_length_c 14.9956986579 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9653896048 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2934888735 0.4246317401 -0.8144379003 S2 -0.0456008000 3 C8_0 C -0.2982619764 0.5468423577 -0.7036033380 C3 0.4517458000 2 C11_0 C -0.2733808458 0.5689045829 -0.8185787104 C3 0.0995224000 2 N0_0 N -0.3127944862 0.4993631130 -0.6496405753 N -0.5066723000 2 C9_0 C -0.2846263408 0.7012081309 -0.6718075852 C3 -0.4854364000 2 C1_0 C -0.2617157833 0.5368420036 -0.9024370494 C4 -0.1639421000 3 C10_0 C -0.2706042777 0.7089763072 -0.7381259635 C3 -0.1193350000 2 C2_0 C -0.3273309767 0.3526242838 -0.6652834820 C3 0.4659746000 2 H0_0 H -0.3131327114 0.5745420375 -0.5830049756 H 0.3325750000 0 C0_0 C -0.2853111936 0.8390400014 -0.5847084859 C2 0.5043514000 1 H1_0 H -0.2667261409 0.6587389445 -0.9592318793 H 0.0677642000 0 H2_0 H -0.2591599464 0.2671824383 -0.9206837993 H 0.0677642000 0 H3_0 H -0.2500851068 0.6628659270 -0.8931051506 H 0.0677642000 0 H8_0 H -0.2589129276 0.8203274601 -0.7264327822 H 0.1201610000 0 C3_0 C -0.3403253677 0.3128525428 -0.5927523103 C3 -0.3694294000 2 C7_0 C -0.3304599571 0.2359037283 -0.7507686352 C3 -0.1393062000 2 N2_0 N -0.2862920650 0.9577589633 -0.5124126671 N -0.4826460000 1 N1_0 N -0.3392628116 0.4407050018 -0.5039071749 N 0.6580224000 2 C4_0 C -0.3551192869 0.1526456662 -0.6069498792 C3 -0.0094750000 2 C6_0 C -0.3451806908 0.0810195421 -0.7633147772 C3 -0.1201610000 2 H7_0 H -0.3214142623 0.2727777942 -0.8092486712 H 0.1201610000 0 O0_0 O -0.3263072731 0.5920507452 -0.4870910932 O1 -0.3770620000 2 O1_0 O -0.3512282242 0.4054024767 -0.4447927249 O1 -0.3770620000 2 C5_0 C -0.3575898069 0.0352431304 -0.6910910805 C3 -0.1201610000 2 H4_0 H -0.3646069735 0.1246798257 -0.5502655333 H 0.1201610000 0 H6_0 H -0.3470326332 -0.0048952792 -0.8304958008 H 0.1201610000 0 H5_0 H -0.3691057720 -0.0893919795 -0.7007128027 H 0.1201610000 0 H5_1 H -0.3773443603 0.4111790930 -0.7945865360 H 0.1201610000 0 C5_1 C -0.3887960166 0.5376751003 -0.8046136045 C3 -0.1201610000 2 C4_1 C -0.3911822596 0.6533324555 -0.8890395159 C3 -0.0094750000 2 C6_1 C -0.4012090169 0.5874892946 -0.7326056788 C3 -0.1201610000 2 C3_1 C -0.4058981095 0.8158219967 -0.9037141384 C3 -0.3694294000 2 H4_1 H -0.3816893219 0.6221669718 -0.9455792436 H 0.1201610000 0 C7_1 C -0.4158489094 0.7448083890 -0.7456101988 C3 -0.1393062000 2 H6_1 H -0.3994172771 0.5030438313 -0.6652194624 H 0.1201610000 0 N1_1 N -0.4068925631 0.9408576485 -0.9928774711 N 0.6580224000 2 C2_1 C -0.4188913524 0.8599734741 -0.8313763078 C3 0.4659746000 2 H7_1 H -0.4248845037 0.7853576989 -0.6872627769 H 0.1201610000 0 O0_1 O -0.4197350511 1.0959711832 -1.0099880214 O1 -0.3770620000 2 O1_1 O -0.3949849550 0.8993272439 -1.0520171754 O1 -0.3770620000 2 N0_1 N -0.4333452974 1.0093700477 -0.8474292558 N -0.5066723000 2 C8_1 C -0.4479242041 1.0575423321 -0.7939367369 C3 0.4517458000 2 H0_1 H -0.4329228141 1.0843289335 -0.9141208252 H 0.3325750000 0 S0_1 S -0.4529198211 0.9302626226 -0.6836280808 S2 -0.0456008000 3 C9_1 C -0.4614600383 1.2146626777 -0.8259856139 C3 -0.4854364000 2 C11_1 C -0.4730338493 1.0740075123 -0.6801830303 C3 0.0995224000 2 C0_1 C -0.4608123345 1.3522789951 -0.9131141875 C2 0.5043514000 1 C10_1 C -0.4755763621 1.2199448970 -0.7603143089 C3 -0.1193350000 2 C1_1 C -0.4848780453 1.0321927723 -0.5972571141 C4 -0.1639421000 3 N2_1 N -0.4600133736 1.4697409305 -0.9854925534 N -0.4826460000 1 H8_1 H -0.4871296716 1.3351442424 -0.7729024258 H 0.1201610000 0 H1_1 H -0.4968386913 1.1387904765 -0.6083881162 H 0.0677642000 0 H2_1 H -0.4865965583 0.7606273091 -0.5785217522 H 0.0677642000 0 H3_1 H -0.4805177039 1.1646829836 -0.5399583596 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_509 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.9050384573 _cell_length_b 3.8918128373 _cell_length_c 17.3441107666 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.2112345517 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7790295389 0.1542015828 -0.5281821465 S2 -0.0456008000 3 C8_0 C -0.7999937613 0.1936850098 -0.6292992356 C3 0.4517458000 2 C11_0 C -0.8669808478 -0.0289490623 -0.5248178943 C3 0.0995224000 2 N0_0 N -0.7531709537 0.3134866360 -0.6776049418 N -0.5066723000 2 C9_0 C -0.8733340342 0.0672693110 -0.6587294265 C3 -0.4854364000 2 C1_0 C -0.8862639055 -0.1362444918 -0.4486956926 C4 -0.1639421000 3 C10_0 C -0.9104029824 -0.0581538343 -0.5987040971 C3 -0.1193350000 2 C2_0 C -0.6832957607 0.4671236094 -0.6619863083 C3 0.4659746000 2 H0_0 H -0.7723111208 0.2812218550 -0.7375244531 H 0.3325750000 0 C0_0 C -0.9055066665 0.0636136166 -0.7395590186 C2 0.5043514000 1 H1_0 H -0.8923192842 0.0830317497 -0.4104922551 H 0.0677642000 0 H2_0 H -0.8426829483 -0.3056517277 -0.4151561354 H 0.0677642000 0 H3_0 H -0.9403446068 -0.2768684827 -0.4598857277 H 0.0677642000 0 H8_0 H -0.9671602827 -0.1703259453 -0.6114949617 H 0.1201610000 0 C3_0 C -0.6449216160 0.5562745012 -0.7247020974 C3 -0.3694294000 2 C7_0 C -0.6450948713 0.5500239589 -0.5848131377 C3 -0.1393062000 2 N2_0 N -0.9309006214 0.0620331940 -0.8070387182 N -0.4826460000 1 N1_0 N -0.6766818043 0.4899185869 -0.8058366463 N 0.6580224000 2 C4_0 C -0.5726199781 0.7113923560 -0.7086147209 C3 -0.0094750000 2 C6_0 C -0.5740093685 0.7018776290 -0.5707116578 C3 -0.1201610000 2 H7_0 H -0.6722997226 0.4981597378 -0.5352056515 H 0.1201610000 0 O0_0 O -0.7402024995 0.3360798921 -0.8232558385 O1 -0.3770620000 2 O1_0 O -0.6413564808 0.5827275256 -0.8576030100 O1 -0.3770620000 2 C5_0 C -0.5363021823 0.7808480733 -0.6324662767 C3 -0.1201610000 2 H4_0 H -0.5465780364 0.7743632698 -0.7585080307 H 0.1201610000 0 H6_0 H -0.5475040703 0.7608409482 -0.5101183738 H 0.1201610000 0 H5_0 H -0.4798291459 0.8967919569 -0.6212412876 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_510 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.7681404009 _cell_length_b 3.9090386512 _cell_length_c 29.7804606979 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9571070984 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4088857517 -0.1049626984 0.7781939052 S2 -0.0456008000 3 C8_0 C -0.3981254439 0.0140846725 0.7225286246 C3 0.4517458000 2 C11_0 C -0.4487911360 0.0531585795 0.7795255017 C3 0.0995224000 2 N0_0 N -0.3687687974 -0.0428511741 0.6959304701 N -0.5066723000 2 C9_0 C -0.4247565772 0.1808575606 0.7060688943 C3 -0.4854364000 2 C1_0 C -0.4729385790 0.0189830965 0.8213134216 C4 -0.1639421000 3 C10_0 C -0.4532171055 0.1991160551 0.7389118929 C3 -0.1193350000 2 C2_0 C -0.3401271520 -0.2002888090 0.7042286593 C3 0.4659746000 2 H0_0 H -0.3671252829 0.0422346068 0.6626932077 H 0.3325750000 0 C0_0 C -0.4229977224 0.3201226376 0.6622609721 C2 0.5043514000 1 H1_0 H -0.4799558349 0.2706871239 0.8358316739 H 0.0677642000 0 H2_0 H -0.4623551907 -0.1287575130 0.8472818820 H 0.0677642000 0 H3_0 H -0.4955826199 -0.1101210190 0.8136664190 H 0.0677642000 0 H8_0 H -0.4759124876 0.3228589772 0.7319747861 H 0.1201610000 0 C3_0 C -0.3130368732 -0.2272416309 0.6687390323 C3 -0.3694294000 2 C7_0 C -0.3353700882 -0.3422778424 0.7465943660 C3 -0.1393062000 2 N2_0 N -0.4213550474 0.4419814126 0.6261004251 N -0.4826460000 1 N1_0 N -0.3142464583 -0.0917892668 0.6242242431 N 0.6580224000 2 C4_0 C -0.2833077604 -0.3846793478 0.6766566068 C3 -0.0094750000 2 C6_0 C -0.3060232062 -0.5009289610 0.7534619503 C3 -0.1201610000 2 H7_0 H -0.3549032021 -0.3279762431 0.7748717003 H 0.1201610000 0 O0_0 O -0.3399860562 0.0637022457 0.6152660754 O1 -0.3770620000 2 O1_0 O -0.2897881601 -0.1267824960 0.5950159122 O1 -0.3770620000 2 C5_0 C -0.2796313285 -0.5212410926 0.7184811489 C3 -0.1201610000 2 H4_0 H -0.2632719123 -0.3955022411 0.6490450916 H 0.1201610000 0 H6_0 H -0.3036960117 -0.6114213258 0.7865191717 H 0.1201610000 0 H5_0 H -0.2564832837 -0.6440785992 0.7238714799 H 0.1201610000 0 N2_1 N -0.4252131385 -0.4975953150 0.8788026401 N -0.4826460000 1 C0_1 C -0.4270258279 -0.6234198924 0.9147379517 C2 0.5043514000 1 C9_1 C -0.4282158394 -0.7679828754 0.9581648059 C3 -0.4854364000 2 C8_1 C -0.4005540318 -0.9194804145 0.9739411104 C3 0.4517458000 2 C10_1 C -0.4565652736 -0.7697683488 0.9914250701 C3 -0.1193350000 2 S0_1 S -0.4100893931 -1.0485588024 1.0294561057 S2 -0.0456008000 3 N0_1 N -0.3711825068 -0.9617230563 0.9467817213 N -0.5066723000 2 C11_1 C -0.4508574573 -0.9120406072 1.0317225273 C3 0.0995224000 2 H8_1 H -0.4803643287 -0.6667691715 0.9852205668 H 0.1201610000 0 C2_1 C -0.3418011701 -1.1067933648 0.9545577055 C3 0.4659746000 2 H0_1 H -0.3705985171 -0.8873969795 0.9132228112 H 0.3325750000 0 C1_1 C -0.4743265628 -0.9519139772 1.0739088983 C4 -0.1639421000 3 C3_1 C -0.3157438572 -1.1481137797 0.9179049119 C3 -0.3694294000 2 C7_1 C -0.3352811512 -1.2200868517 0.9976355235 C3 -0.1393062000 2 H1_1 H -0.4652193750 -0.8176298901 1.1023508235 H 0.0677642000 0 H2_1 H -0.4776741949 -1.2215383010 1.0838205734 H 0.0677642000 0 H3_1 H -0.4985357436 -0.8465273991 1.0686797749 H 0.0677642000 0 N1_1 N -0.3181667544 -1.0245023770 0.8730844982 N 0.6580224000 2 C4_1 C -0.2858264334 -1.3061497957 0.9249761869 C3 -0.0094750000 2 C6_1 C -0.3055353945 -1.3728745440 1.0038658468 C3 -0.1201610000 2 H7_1 H -0.3533696135 -1.1812190836 1.0271837549 H 0.1201610000 0 O0_1 O -0.2942700248 -1.0629848418 0.8430724305 O1 -0.3770620000 2 O1_1 O -0.3442687761 -0.8732903505 0.8646970406 O1 -0.3770620000 2 C5_1 C -0.2806602709 -1.4203888879 0.9673886806 C3 -0.1201610000 2 H4_1 H -0.2668356503 -1.3354194284 0.8962703295 H 0.1201610000 0 H6_1 H -0.3015858264 -1.4543040930 1.0377767116 H 0.1201610000 0 H5_1 H -0.2573161253 -1.5418105156 0.9720803463 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_511 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.2322295579 _cell_length_b 15.1669866578 _cell_length_c 43.9563738547 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.7692833186 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1903883924 -0.4242462899 0.5388235734 S2 -0.0456008000 3 C8_0 C -0.0919817691 -0.3451636303 0.5175049495 C3 0.4517458000 2 C11_0 C -0.1164200744 -0.3718462460 0.5732905666 C3 0.0995224000 2 N0_0 N -0.0953915434 -0.3416493693 0.4863631160 N -0.5066723000 2 C9_0 C -0.0054763464 -0.2797400138 0.5368724314 C3 -0.4854364000 2 C1_0 C -0.1606705983 -0.4095854308 0.6028946521 C4 -0.1639421000 3 C10_0 C -0.0206834921 -0.2963487211 0.5684316643 C3 -0.1193350000 2 C2_0 C -0.1652473946 -0.3971588932 0.4633215833 C3 0.4659746000 2 H0_0 H -0.0298083350 -0.2878710644 0.4777050367 H 0.3325750000 0 C0_0 C 0.0803987938 -0.2052063747 0.5255714469 C2 0.5043514000 1 H1_0 H -0.1161430276 -0.4786918123 0.6056442031 H 0.0677642000 0 H2_0 H -0.3106310522 -0.4065271157 0.6049118870 H 0.0677642000 0 H3_0 H -0.0873830158 -0.3714853114 0.6218385152 H 0.0677642000 0 H8_0 H 0.0369947689 -0.2528694553 0.5868112400 H 0.1201610000 0 C3_0 C -0.1519509645 -0.3736204486 0.4319720104 C3 -0.3694294000 2 C7_0 C -0.2524035802 -0.4782441060 0.4685350319 C3 -0.1393062000 2 N2_0 N 0.1475880994 -0.1429456859 0.5155446464 N -0.4826460000 1 N1_0 N -0.0663978560 -0.2935501850 0.4234755477 N 0.6580224000 2 C4_0 C -0.2257194498 -0.4290228182 0.4078596771 C3 -0.0094750000 2 C6_0 C -0.3223655947 -0.5321128654 0.4445208276 C3 -0.1201610000 2 H7_0 H -0.2647865695 -0.5009809080 0.4916743409 H 0.1201610000 0 O0_0 O -0.0642264050 -0.2755437611 0.3958059761 O1 -0.3770620000 2 O1_0 O 0.0058762452 -0.2416906769 0.4442039584 O1 -0.3770620000 2 C5_0 C -0.3104678141 -0.5075281671 0.4139759726 C3 -0.1201610000 2 H4_0 H -0.2142207233 -0.4085261718 0.3844350216 H 0.1201610000 0 H6_0 H -0.3855188997 -0.5948120880 0.4496023398 H 0.1201610000 0 H5_0 H -0.3663491879 -0.5500182776 0.3951395381 H 0.1201610000 0 H3_1 H -0.2840111443 -0.6448627400 0.6140056702 H 0.0677642000 0 C1_1 C -0.2884767067 -0.6269424018 0.6380945206 C4 -0.1639421000 3 C11_1 C -0.2788321938 -0.7081355338 0.6573675384 C3 0.0995224000 2 H1_1 H -0.1694009399 -0.5834576243 0.6451407791 H 0.0677642000 0 H2_1 H -0.4157191915 -0.5889255809 0.6401337162 H 0.0677642000 0 S0_1 S -0.2985924007 -0.7004932361 0.6962257519 S2 -0.0456008000 3 C10_1 C -0.2441130618 -0.7931615943 0.6493508390 C3 -0.1193350000 2 C8_1 C -0.2550784591 -0.8112298860 0.7023422517 C3 0.4517458000 2 C9_1 C -0.2305770133 -0.8531364967 0.6746295347 C3 -0.4854364000 2 H8_1 H -0.2192066127 -0.8122582346 0.6263342435 H 0.1201610000 0 N0_1 N -0.2504298686 -0.8544226150 0.7298783072 N -0.5066723000 2 C0_1 C -0.1895864782 -0.9434106035 0.6721778554 C2 0.5043514000 1 C2_1 C -0.2431081119 -0.8215744860 0.7591733111 C3 0.4659746000 2 H0_1 H -0.2547302126 -0.9225130978 0.7294843029 H 0.3325750000 0 N2_1 N -0.1538641709 -1.0182654173 0.6696110793 N -0.4826460000 1 C3_1 C -0.2711206444 -0.8785692553 0.7841852466 C3 -0.3694294000 2 C7_1 C -0.2093295164 -0.7318329051 0.7663812049 C3 -0.1393062000 2 N1_1 N -0.3147415306 -0.9703691657 0.7799923883 N 0.6580224000 2 C4_1 C -0.2620934661 -0.8460900648 0.8142618016 C3 -0.0094750000 2 C6_1 C -0.1996288944 -0.7012099277 0.7962159838 C3 -0.1201610000 2 H7_1 H -0.1848373787 -0.6849946832 0.7485583272 H 0.1201610000 0 O0_1 O -0.3808818619 -1.0110399365 0.8008468957 O1 -0.3770620000 2 O1_1 O -0.2869984788 -1.0074495060 0.7551218475 O1 -0.3770620000 2 C5_1 C -0.2255164212 -0.7581945659 0.8205266057 C3 -0.1201610000 2 H4_1 H -0.2833304256 -0.8930438415 0.8322018368 H 0.1201610000 0 H6_1 H -0.1707572762 -0.6316199466 0.8006297338 H 0.1201610000 0 H5_1 H -0.2155644055 -0.7337599439 0.8439373189 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 3.9440055167 _cell_length_b 83.5028403690 _cell_length_c 7.2199870499 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.9119903410 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9837257648 0.7025241114 0.1642059792 S2 -0.0456008000 3 C8_0 C -1.1435620452 0.6975892273 0.3796957868 C3 0.4517458000 2 C11_0 C -1.1044973935 0.7224641862 0.1859654035 C3 0.0995224000 2 N0_0 N -1.1282629804 0.6830344646 0.4669009111 N -0.5066723000 2 C9_0 C -1.2946893928 0.7110178031 0.4628609949 C3 -0.4854364000 2 C1_0 C -1.0252913485 0.7344579962 0.0391764942 C4 -0.1639421000 3 C10_0 C -1.2687093964 0.7250054874 0.3504305684 C3 -0.1193350000 2 C2_0 C -0.9941620490 0.6685769324 0.4152184259 C3 0.4659746000 2 H0_0 H -1.2297784056 0.6824619000 0.5995690058 H 0.3325750000 0 C0_0 C -1.4550415056 0.7103990436 0.6369192586 C2 0.5043514000 1 H1_0 H -1.1630538192 0.7319317575 -0.0898204748 H 0.0677642000 0 H2_0 H -0.7543497800 0.7344869936 0.0043639311 H 0.0677642000 0 H3_0 H -1.0952793343 0.7464293226 0.0891014798 H 0.0677642000 0 H8_0 H -1.3722282795 0.7365559598 0.3910119781 H 0.1201610000 0 C3_0 C -1.0088043207 0.6552389009 0.5405702066 C3 -0.3694294000 2 C7_0 C -0.8385801867 0.6658357733 0.2415900216 C3 -0.1393062000 2 N2_0 N -1.5912311011 0.7096542857 0.7810305745 N -0.4826460000 1 N1_0 N -1.1701952566 0.6561303523 0.7183760434 N 0.6580224000 2 C4_0 C -0.8702691195 0.6403339019 0.4910033488 C3 -0.0094750000 2 C6_0 C -0.7025384076 0.6510641364 0.1957784676 C3 -0.1201610000 2 H7_0 H -0.8239943811 0.6754034514 0.1397412813 H 0.1201610000 0 O0_0 O -1.1839953290 0.6438972257 0.8173673123 O1 -0.3770620000 2 O1_0 O -1.3003092875 0.6692397736 0.7719433571 O1 -0.3770620000 2 C5_0 C -0.7167442402 0.6381863294 0.3208683432 C3 -0.1201610000 2 H4_0 H -0.8867500804 0.6305576119 0.5899255117 H 0.1201610000 0 H6_0 H -0.5807953124 0.6495903212 0.0611791048 H 0.1201610000 0 H5_0 H -0.6078093825 0.6266017452 0.2856505428 H 0.1201610000 0 H5_1 H -1.1075792719 0.6199667456 0.0596258048 H 0.1201610000 0 C5_1 C -1.2151218063 0.6083727932 0.0237184820 C3 -0.1201610000 2 C4_1 C -1.3681629965 0.6062743584 -0.1463816714 C3 -0.0094750000 2 C6_1 C -1.1993921073 0.5954320808 0.1478640701 C3 -0.1201610000 2 C3_1 C -1.5048763623 0.5913593179 -0.1968053407 C3 -0.3694294000 2 H4_1 H -1.3856244041 0.6160974846 -0.2446065336 H 0.1201610000 0 C7_1 C -1.3336997831 0.5806494098 0.1012171105 C3 -0.1393062000 2 H6_1 H -1.0776790219 0.5968668404 0.2823306087 H 0.1201610000 0 N1_1 N -1.6657624966 0.5905124473 -0.3745406215 N 0.6580224000 2 C2_1 C -1.4890088407 0.5779637147 -0.0723434306 C3 0.4659746000 2 H7_1 H -1.3174607839 0.5710200197 0.2021899122 H 0.1201610000 0 O0_1 O -1.6817544994 0.6028001797 -0.4724767509 O1 -0.3770620000 2 O1_1 O -1.7932012642 0.5773812837 -0.4290995913 O1 -0.3770620000 2 N0_1 N -1.6214154675 0.5635001344 -0.1249214180 N -0.5066723000 2 C8_1 C -1.6373647282 0.5489194980 -0.0383549811 C3 0.4517458000 2 H0_1 H -1.7211833980 0.5641005739 -0.2578067077 H 0.3325750000 0 S0_1 S -1.4854208852 0.5439812062 0.1785336618 S2 -0.0456008000 3 C9_1 C -1.7841368645 0.5354751533 -0.1231712218 C3 -0.4854364000 2 C11_1 C -1.6052092495 0.5240272814 0.1558066481 C3 0.0995224000 2 C0_1 C -1.9452646953 0.5361587020 -0.2966701954 C2 0.5043514000 1 C10_1 C -1.7600179801 0.5214659497 -0.0110188353 C3 -0.1193350000 2 C1_1 C -1.5390276814 0.5122049149 0.3060892059 C4 -0.1639421000 3 N2_1 N -2.0849537381 0.5369582254 -0.4395170489 N -0.4826460000 1 H8_1 H -1.8558134983 0.5098649489 -0.0546985264 H 0.1201610000 0 H1_1 H -1.6647616722 0.5157350642 0.4355263504 H 0.0677642000 0 H2_1 H -1.6338765278 0.5003851535 0.2642887780 H 0.0677642000 0 H3_1 H -1.2672523557 0.5111700818 0.3367111561 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_513 _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 30.4190593718 _cell_length_b 3.8757187097 _cell_length_c 20.1400195263 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2073084708 0.4980470848 0.5191202917 S2 -0.0456008000 3 C8_0 C 0.1555931605 0.6618612965 0.5032475659 C3 0.4517458000 2 C11_0 C 0.2025210454 0.5661439915 0.6041541054 C3 0.0995224000 2 N0_0 N 0.1349885290 0.6975939177 0.4430471072 N -0.5066723000 2 C9_0 C 0.1355415543 0.7668888542 0.5626928218 C3 -0.4854364000 2 C1_0 C 0.2385980520 0.4695588916 0.6505065418 C4 -0.1639421000 3 C10_0 C 0.1627673523 0.7112103345 0.6192969312 C3 -0.1193350000 2 C2_0 C 0.1480279977 0.6278539714 0.3794923418 C3 0.4659746000 2 H0_0 H 0.1035188436 0.8017021548 0.4438662417 H 0.3325750000 0 C0_0 C 0.0934558650 0.9172418143 0.5639900338 C2 0.5043514000 1 H1_0 H 0.2702231774 0.5765873795 0.6342047239 H 0.0677642000 0 H2_0 H 0.2424623763 0.1886504303 0.6537346618 H 0.0677642000 0 H3_0 H 0.2306569496 0.5654152564 0.7002939846 H 0.0677642000 0 H8_0 H 0.1533139713 0.7792067850 0.6696658035 H 0.1201610000 0 C3_0 C 0.1192157387 0.7040188272 0.3249381907 C3 -0.3694294000 2 C7_0 C 0.1894994746 0.4853610518 0.3634889349 C3 -0.1393062000 2 N2_0 N 0.0586144925 1.0460888633 0.5637573324 N -0.4826460000 1 N1_0 N 0.0777350752 0.8743115288 0.3334267696 N 0.6580224000 2 C4_0 C 0.1316011323 0.6247124369 0.2594568414 C3 -0.0094750000 2 C6_0 C 0.2013050000 0.4153251431 0.2985516911 C3 -0.1201610000 2 H7_0 H 0.2132283148 0.4320307100 0.4025458816 H 0.1201610000 0 O0_0 O 0.0561156753 0.9592054669 0.2833127653 O1 -0.3770620000 2 O1_0 O 0.0640478678 0.9416452070 0.3914351086 O1 -0.3770620000 2 C5_0 C 0.1720599926 0.4797618158 0.2459180675 C3 -0.1201610000 2 H4_0 H 0.1082577585 0.6836497859 0.2202002792 H 0.1201610000 0 H6_0 H 0.2340612057 0.3131606936 0.2890592497 H 0.1201610000 0 H5_0 H 0.1813185532 0.4209751507 0.1949174338 H 0.1201610000 0 O1_1 O 0.2992409077 0.0364417261 0.5574077982 O1 -0.3770620000 2 N1_1 N 0.3235245761 0.0438015617 0.5074324457 N 0.6580224000 2 O0_1 O 0.3111475428 -0.0827570735 0.4525358639 O1 -0.3770620000 2 C3_1 C 0.3664871293 0.1931025339 0.5129673721 C3 -0.3694294000 2 C2_1 C 0.3979762432 0.1843972859 0.4598742243 C3 0.4659746000 2 C4_1 C 0.3772969503 0.3404259754 0.5746354990 C3 -0.0094750000 2 N0_1 N 0.3864109390 0.0481800765 0.3997333251 N -0.5066723000 2 C7_1 C 0.4402423607 0.3182952533 0.4739177399 C3 -0.1393062000 2 C5_1 C 0.4186741450 0.4736568968 0.5860923482 C3 -0.1201610000 2 H4_1 H 0.3518607012 0.3447847190 0.6125561354 H 0.1201610000 0 C8_1 C 0.4086818264 0.0139113971 0.3408702990 C3 0.4517458000 2 H0_1 H 0.3539763576 -0.0358757926 0.4001272801 H 0.3325750000 0 C6_1 C 0.4503438138 0.4580671782 0.5352855735 C3 -0.1201610000 2 H7_1 H 0.4659121655 0.3101045569 0.4363298159 H 0.1201610000 0 H5_1 H 0.4266749336 0.5881168413 0.6339809845 H 0.1201610000 0 S0_1 S 0.4613106798 0.1522512113 0.3225124248 S2 -0.0456008000 3 C9_1 C 0.3893327419 -0.1383332227 0.2847588660 C3 -0.4854364000 2 H6_1 H 0.4836581511 0.5514476002 0.5439056976 H 0.1201610000 0 C11_1 C 0.4574868000 0.0185935512 0.2402317416 C3 0.0995224000 2 C0_1 C 0.3470930891 -0.2875328639 0.2858566593 C2 0.5043514000 1 C10_1 C 0.4175594436 -0.1312355390 0.2281984599 C3 -0.1193350000 2 C1_1 C 0.4941541183 0.0763346395 0.1924437137 C4 -0.1639421000 3 N2_1 N 0.3123359422 -0.4177816090 0.2874879768 N -0.4826460000 1 H8_1 H 0.4086102901 -0.2353053788 0.1799850783 H 0.1201610000 0 H1_1 H 0.5251025920 -0.0344080018 0.2107321445 H 0.0677642000 0 H2_1 H 0.4995923274 0.3528907720 0.1840059484 H 0.0677642000 0 H3_1 H 0.4856671588 -0.0430538287 0.1447341889 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_514 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8903037832 _cell_length_b 21.4903816594 _cell_length_c 14.4119491810 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.7743343064 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1053945968 0.1092834483 0.6901684313 S2 -0.0456008000 3 C8_0 C -0.2421454762 0.1226294468 0.8072577145 C3 0.4517458000 2 C11_0 C 0.0437249485 0.0349397753 0.7114005941 C3 0.0995224000 2 N0_0 N -0.4109698605 0.1742898143 0.8456816990 N -0.5066723000 2 C9_0 C -0.1693244673 0.0706445924 0.8604556608 C3 -0.4854364000 2 C1_0 C 0.2060313686 -0.0039254653 0.6318069662 C4 -0.1639421000 3 C10_0 C -0.0073400809 0.0212487975 0.8048182026 C3 -0.1193350000 2 C2_0 C -0.4723694889 0.2314509774 0.8086140271 C3 0.4659746000 2 H0_0 H -0.5200469842 0.1710629187 0.9150042160 H 0.3325750000 0 C0_0 C -0.2522968438 0.0693196017 0.9585054944 C2 0.5043514000 1 H1_0 H 0.3204775473 -0.0457680939 0.6589806093 H 0.0677642000 0 H2_0 H 0.4121711442 0.0214865371 0.5881485697 H 0.0677642000 0 H3_0 H 0.0163303121 -0.0189898679 0.5857386274 H 0.0677642000 0 H8_0 H 0.0738456776 -0.0218492901 0.8353433501 H 0.1201610000 0 C3_0 C -0.6755936093 0.2768832125 0.8642008744 C3 -0.3694294000 2 C7_0 C -0.3404616366 0.2492020002 0.7167116851 C3 -0.1393062000 2 N2_0 N -0.3257150659 0.0702244445 1.0397787780 N -0.4826460000 1 N1_0 N -0.8378681116 0.2642564302 0.9571301757 N 0.6580224000 2 C4_0 C -0.7320800124 0.3362662714 0.8280929576 C3 -0.0094750000 2 C6_0 C -0.3985572333 0.3079732224 0.6828025118 C3 -0.1201610000 2 H7_0 H -0.1817965541 0.2174345011 0.6707917011 H 0.1201610000 0 O0_0 O -1.0334607171 0.3040433390 0.9989048287 O1 -0.3770620000 2 O1_0 O -0.7844064989 0.2124325727 0.9948450399 O1 -0.3770620000 2 C5_0 C -0.5951061281 0.3521752304 0.7382740971 C3 -0.1201610000 2 H4_0 H -0.8909478181 0.3683369700 0.8733730958 H 0.1201610000 0 H6_0 H -0.2854562391 0.3199296211 0.6121644624 H 0.1201610000 0 H5_0 H -0.6390853273 0.3979200406 0.7095200410 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_515 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9933146779 _cell_length_b 4.0433476460 _cell_length_c 49.1748992842 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.8229582011 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0136057331 0.6783509347 0.8375610226 S2 -0.0456008000 3 C8_0 C -0.8931062697 0.4762055333 0.8182428797 C3 0.4517458000 2 C11_0 C -1.0843055768 0.6590311698 0.8107440967 C3 0.0995224000 2 N0_0 N -0.8085333366 0.3924917787 0.8315723497 N -0.5066723000 2 C9_0 C -0.9067414041 0.4014424641 0.7914808807 C3 -0.4854364000 2 C1_0 C -1.2039597030 0.7852415653 0.8147329889 C4 -0.1639421000 3 C10_0 C -1.0156699300 0.5097824752 0.7876277741 C3 -0.1193350000 2 C2_0 C -0.6921525644 0.3566561741 0.8206370881 C3 0.4659746000 2 H0_0 H -0.8328221694 0.3157971805 0.8522129162 H 0.3325750000 0 C0_0 C -0.8289970712 0.2147327474 0.7711222520 C2 0.5043514000 1 H1_0 H -1.2643098316 0.6469195733 0.8313119081 H 0.0677642000 0 H2_0 H -1.2306273195 0.7579250304 0.7950470929 H 0.0677642000 0 H3_0 H -1.2105153287 1.0467969890 0.8209191674 H 0.0677642000 0 H8_0 H -1.0432084481 0.4669177109 0.7684202469 H 0.1201610000 0 C3_0 C -0.6231240975 0.1845299505 0.8360500679 C3 -0.3694294000 2 C7_0 C -0.6353146751 0.4926227898 0.7944811916 C3 -0.1393062000 2 N2_0 N -0.7669329123 0.0557302429 0.7539557529 N -0.4826460000 1 N1_0 N -0.6714900118 0.0354060203 0.8628109249 N 0.6580224000 2 C4_0 C -0.5040586898 0.1480476458 0.8250919720 C3 -0.0094750000 2 C6_0 C -0.5178373682 0.4550293961 0.7841680452 C3 -0.1201610000 2 H7_0 H -0.6844516696 0.6361424929 0.7827136902 H 0.1201610000 0 O0_0 O -0.7761326854 0.0909179206 0.8750034518 O1 -0.3770620000 2 O1_0 O -0.6108947264 -0.1481468167 0.8735762065 O1 -0.3770620000 2 C5_0 C -0.4513767574 0.2799672850 0.7992484134 C3 -0.1201610000 2 H4_0 H -0.4560443420 0.0138472183 0.8376419279 H 0.1201610000 0 H6_0 H -0.4754354136 0.5682499595 0.7641908755 H 0.1201610000 0 H5_0 H -0.3593379753 0.2532800150 0.7905045304 H 0.1201610000 0 H0_1 H -1.1609657718 0.9360657469 0.8976403211 H 0.3325750000 0 N0_1 N -1.1863937581 0.8577964260 0.9182254326 N -0.5066723000 2 C2_1 C -1.3030455938 0.8926890987 0.9287766870 C3 0.4659746000 2 C8_1 C -1.1030334271 0.7692914759 0.9317739466 C3 0.4517458000 2 C3_1 C -1.3709878295 1.0638939293 0.9130243910 C3 -0.3694294000 2 C7_1 C -1.3612445955 0.7578529949 0.9548695717 C3 -0.1393062000 2 S0_1 S -0.9816957028 0.5700309905 0.9124913842 S2 -0.0456008000 3 C9_1 C -1.0914824075 0.8355569596 0.9588613960 C3 -0.4854364000 2 N1_1 N -1.3214014402 1.2127857844 0.8863452709 N 0.6580224000 2 C4_1 C -1.4903016618 1.0997160261 0.9235364050 C3 -0.0094750000 2 C6_1 C -1.4788179125 0.7969311488 0.9648200368 C3 -0.1201610000 2 H7_1 H -1.3129882041 0.6152372379 0.9669038784 H 0.1201610000 0 C11_1 C -0.9136482273 0.5782625777 0.9398316046 C3 0.0995224000 2 C0_1 C -1.1692829372 1.0227665808 0.9791852142 C2 0.5043514000 1 C10_1 C -0.9837632847 0.7212731021 0.9630408035 C3 -0.1193350000 2 O0_1 O -1.2160911044 1.1607008099 0.8745984575 O1 -0.3770620000 2 O1_1 O -1.3816576742 1.3931913469 0.8752153361 O1 -0.3770620000 2 C5_1 C -1.5442225703 0.9695372093 0.9493440819 C3 -0.1201610000 2 H4_1 H -1.5374558375 1.2324241933 0.9107031305 H 0.1201610000 0 H6_1 H -1.5223672925 0.6889907554 0.9849175616 H 0.1201610000 0 C1_1 C -0.7943376735 0.4508091349 0.9362702097 C4 -0.1639421000 3 N2_1 N -1.2309802570 1.1840196992 0.9962450126 N -0.4826460000 1 H8_1 H -0.9580538150 0.7531285717 0.9826066536 H 0.1201610000 0 H5_1 H -1.6364133567 0.9964598922 0.9577988952 H 0.1201610000 0 H1_1 H -0.7873021172 0.1903270950 0.9297709934 H 0.0677642000 0 H2_1 H -0.7328084154 0.5910509812 0.9200661134 H 0.0677642000 0 H3_1 H -0.7695832893 0.4748334374 0.9562345182 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_516 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 77.2227125969 _cell_length_b 3.9386200767 _cell_length_c 15.5535413210 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.4271113195 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2946996308 0.4440616009 -0.8276715266 S2 -0.0456008000 3 C8_0 C -0.2997176782 0.5308232168 -0.7200859524 C3 0.4517458000 2 C11_0 C -0.2738476635 0.6080091058 -0.8243278829 C3 0.0995224000 2 N0_0 N -0.3148459999 0.4580175279 -0.6729265962 N -0.5066723000 2 C9_0 C -0.2855810983 0.6874143696 -0.6834609583 C3 -0.4854364000 2 C1_0 C -0.2618164052 0.6130996124 -0.9030858716 C4 -0.1639421000 3 C10_0 C -0.2710186132 0.7273226037 -0.7437705754 C3 -0.1193350000 2 C2_0 C -0.3298634123 0.3028140909 -0.6943406333 C3 0.4659746000 2 H0_0 H -0.3153366237 0.5196459565 -0.6079034963 H 0.3325750000 0 C0_0 C -0.2862200525 0.7971970048 -0.5971862429 C2 0.5043514000 1 H1_0 H -0.2676435742 0.7496364260 -0.9557014712 H 0.0677642000 0 H2_0 H -0.2586380503 0.3560233166 -0.9265522686 H 0.0677642000 0 H3_0 H -0.2496937980 0.7408490678 -0.8887018285 H 0.0677642000 0 H8_0 H -0.2589257469 0.8459966114 -0.7276769186 H 0.1201610000 0 C3_0 C -0.3435050949 0.2412880784 -0.6292251936 C3 -0.3694294000 2 C7_0 C -0.3328860543 0.1969308874 -0.7788941314 C3 -0.1393062000 2 N2_0 N -0.2870767177 0.8914300005 -0.5255696538 N -0.4826460000 1 N1_0 N -0.3425867780 0.3514231718 -0.5416561368 N 0.6580224000 2 C4_0 C -0.3588040318 0.0741001046 -0.6495455142 C3 -0.0094750000 2 C6_0 C -0.3481016896 0.0342077375 -0.7975226600 C3 -0.1201610000 2 H7_0 H -0.3233123105 0.2464588111 -0.8316250906 H 0.1201610000 0 O0_0 O -0.3292096072 0.5064006626 -0.5193064128 O1 -0.3770620000 2 O1_0 O -0.3551430246 0.2955800690 -0.4890467296 O1 -0.3770620000 2 C5_0 C -0.3611553355 -0.0309536209 -0.7326566264 C3 -0.1201610000 2 H4_0 H -0.3687021799 0.0318225807 -0.5979170281 H 0.1201610000 0 H6_0 H -0.3498039248 -0.0445137003 -0.8636805406 H 0.1201610000 0 H5_0 H -0.3730241981 -0.1632061815 -0.7467946370 H 0.1201610000 0 H5_1 H -0.3810208384 0.3860261354 -0.8561225198 H 0.1201610000 0 C5_1 C -0.3921758125 0.2934805055 -0.8886001168 C3 -0.1201610000 2 C4_1 C -0.3929460309 0.3402887363 -0.9761833818 C3 -0.0094750000 2 C6_1 C -0.4060342251 0.1325468050 -0.8423099192 C3 -0.1201610000 2 C3_1 C -0.4072660648 0.2231598176 -1.0191891076 C3 -0.3694294000 2 H4_1 H -0.3826393995 0.4732188636 -1.0131335555 H 0.1201610000 0 C7_1 C -0.4201381039 0.0099630704 -0.8835751078 C3 -0.1393062000 2 H6_1 H -0.4059436954 0.1026405069 -0.7727324099 H 0.1201610000 0 N1_1 N -0.4073861275 0.3025915020 -1.1092425948 N 0.6580224000 2 C2_1 C -0.4211926902 0.0440715657 -0.9734642384 C3 0.4659746000 2 H7_1 H -0.4304970797 -0.1137081553 -0.8447187672 H 0.1201610000 0 O0_1 O -0.4198388884 0.1994304972 -1.1519256196 O1 -0.3770620000 2 O1_1 O -0.3953559536 0.4756482769 -1.1439781161 O1 -0.3770620000 2 N0_1 N -0.4346160287 -0.0822712148 -1.0177064509 N -0.5066723000 2 C8_1 C -0.4493572927 -0.2574765434 -0.9919578476 C3 0.4517458000 2 H0_1 H -0.4330498440 -0.0203548887 -1.0826657923 H 0.3325750000 0 S0_1 S -0.4557879822 -0.3873022773 -0.8888822306 S2 -0.0456008000 3 C9_1 C -0.4616206856 -0.3573401955 -1.0500642291 C3 -0.4854364000 2 C11_1 C -0.4749242059 -0.5656060194 -0.9215268628 C3 0.0995224000 2 C0_1 C -0.4600235365 -0.2736960568 -1.1381644439 C2 0.5043514000 1 C10_1 C -0.4760042494 -0.5324606990 -1.0086076303 C3 -0.1193350000 2 C1_1 C -0.4878623170 -0.7167993535 -0.8573160736 C4 -0.1639421000 3 N2_1 N -0.4586421179 -0.1937632227 -1.2108311039 N -0.4826460000 1 H8_1 H -0.4867624534 -0.6308048585 -1.0430234296 H 0.1201610000 0 H1_1 H -0.4970126133 -0.8761017369 -0.8904745946 H 0.0677642000 0 H2_1 H -0.4954165448 -0.5186793870 -0.8218350194 H 0.0677642000 0 H3_1 H -0.4815772360 -0.8707964098 -0.8093902957 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_517 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.3976339414 _cell_length_b 4.2254366729 _cell_length_c 15.5863891225 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.4308022720 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1781613910 0.5765310519 -0.6067212064 S2 -0.0456008000 3 C8_0 C -0.1988551060 0.6197494461 -0.7079502244 C3 0.4517458000 2 C11_0 C -0.0969936795 0.8070688538 -0.6399841516 C3 0.0995224000 2 N0_0 N -0.2580390921 0.4889672720 -0.7333273540 N -0.5066723000 2 C9_0 C -0.1447836713 0.8137905496 -0.7648015286 C3 -0.4854364000 2 C1_0 C -0.0493788342 0.8803405986 -0.5787160453 C4 -0.1639421000 3 C10_0 C -0.0872146605 0.9145944525 -0.7250911708 C3 -0.1193350000 2 C2_0 C -0.3149630316 0.2885028854 -0.6908934506 C3 0.4659746000 2 H0_0 H -0.2599604026 0.5318402743 -0.7982588805 H 0.3325750000 0 C0_0 C -0.1495070866 0.9172526241 -0.8489296704 C2 0.5043514000 1 H1_0 H -0.0805328648 1.0233259034 -0.5217204197 H 0.0677642000 0 H2_0 H 0.0003296458 1.0149410717 -0.6153672054 H 0.0677642000 0 H3_0 H -0.0299474114 0.6657936042 -0.5518419796 H 0.0677642000 0 H8_0 H -0.0407884648 1.0682179218 -0.7585450404 H 0.1201610000 0 C3_0 C -0.3662138301 0.1657027681 -0.7377285379 C3 -0.3694294000 2 C7_0 C -0.3266747431 0.1907933678 -0.6014827921 C3 -0.1393062000 2 N2_0 N -0.1536326033 1.0158411616 -0.9177338604 N -0.4826460000 1 N1_0 N -0.3601365941 0.2375587594 -0.8295682781 N 0.6580224000 2 C4_0 C -0.4257546312 -0.0352863545 -0.6948109986 C3 -0.0094750000 2 C6_0 C -0.3851061814 -0.0108770801 -0.5609369322 C3 -0.1201610000 2 H7_0 H -0.2901379234 0.2759637145 -0.5620151067 H 0.1201610000 0 O0_0 O -0.3116913891 0.4376121762 -0.8699405231 O1 -0.3770620000 2 O1_0 O -0.4029612691 0.1016471115 -0.8677047816 O1 -0.3770620000 2 C5_0 C -0.4357215545 -0.1235916189 -0.6071364085 C3 -0.1201610000 2 H4_0 H -0.4631508678 -0.1209637941 -0.7331362683 H 0.1201610000 0 H6_0 H -0.3910745005 -0.0796381245 -0.4920068599 H 0.1201610000 0 H5_0 H -0.4821235277 -0.2798668067 -0.5752528087 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_518 _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 3.8871057866 _cell_length_b 7.3673969867 _cell_length_c 20.6190447618 _cell_angle_alpha 97.6186980254 _cell_angle_beta 90.3531380511 _cell_angle_gamma 88.8573255054 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4036704796 0.9458208279 0.3220236178 S2 -0.0456008000 3 C8_0 C 0.5501232646 0.7372660766 0.3419454754 C3 0.4517458000 2 C11_0 C 0.5384687824 0.8950428735 0.2413202561 C3 0.0995224000 2 N0_0 N 0.5218157139 0.6725028047 0.4009399603 N -0.5066723000 2 C9_0 C 0.7065661186 0.6337704160 0.2875276145 C3 -0.4854364000 2 C1_0 C 0.4776261267 1.0272432365 0.1934940319 C4 -0.1639421000 3 C10_0 C 0.6945713221 0.7256857789 0.2308069041 C3 -0.1193350000 2 C2_0 C 0.3807802484 0.7471582211 0.4594208329 C3 0.4659746000 2 H0_0 H 0.6188225129 0.5412867541 0.4034874979 H 0.3325750000 0 C0_0 C 0.8663625105 0.4620768436 0.2906355426 C2 0.5043514000 1 H1_0 H 0.5807248214 1.1621724232 0.2115659875 H 0.0677642000 0 H2_0 H 0.2018711727 1.0472759803 0.1842399723 H 0.0677642000 0 H3_0 H 0.6031118474 0.9760843725 0.1468886795 H 0.0677642000 0 H8_0 H 0.8026350511 0.6677466646 0.1839090430 H 0.1201610000 0 C3_0 C 0.3857677248 0.6443774406 0.5139017015 C3 -0.3694294000 2 C7_0 C 0.2264507718 0.9238772659 0.4700068013 C3 -0.1393062000 2 N2_0 N 1.0044907822 0.3208923703 0.2942668864 N -0.4826460000 1 N1_0 N 0.5446984667 0.4659989495 0.5111263983 N 0.6580224000 2 C4_0 C 0.2403460934 0.7181063867 0.5741182132 C3 -0.0094750000 2 C6_0 C 0.0824145611 0.9933123931 0.5296760010 C3 -0.1201610000 2 H7_0 H 0.2180424160 1.0094147733 0.4309031698 H 0.1201610000 0 O0_0 O 0.6793892751 0.3911140854 0.4580988327 O1 -0.3770620000 2 O1_0 O 0.5515800758 0.3880990883 0.5613135819 O1 -0.3770620000 2 C5_0 C 0.0878447378 0.8903832542 0.5823736351 C3 -0.1201610000 2 H4_0 H 0.2512543670 0.6347774797 0.6138007587 H 0.1201610000 0 H6_0 H -0.0388823558 1.1291565414 0.5348647709 H 0.1201610000 0 H5_0 H -0.0285539252 0.9434926176 0.6291364753 H 0.1201610000 0 H8_1 H 0.2906359205 0.6998401024 0.1091536926 H 0.1201610000 0 C10_1 C 0.1959141406 0.6390674209 0.0616157555 C3 -0.1193350000 2 C9_1 C 0.2203737490 0.7253355503 0.0037002360 C3 -0.4854364000 2 C11_1 C 0.0526873827 0.4693294014 0.0509258414 C3 0.0995224000 2 C0_1 C 0.3755541710 0.8953244599 0.0006493696 C2 0.5043514000 1 C8_1 C 0.0867529083 0.6177685887 -0.0512308188 C3 0.4517458000 2 S0_1 S -0.0587313205 0.4121967560 -0.0307314396 S2 -0.0456008000 3 C1_1 C -0.0052588327 0.3392732698 0.0991472559 C4 -0.1639421000 3 N2_1 N 0.5129392767 1.0343631176 -0.0017561759 N -0.4826460000 1 N0_1 N 0.0423486182 0.6761403320 -0.1115350697 N -0.5066723000 2 H1_1 H 0.1063848918 0.2036291785 0.0819409479 H 0.0677642000 0 H2_1 H -0.2807043409 0.3206623091 0.1070976335 H 0.0677642000 0 H3_1 H 0.1138674460 0.3908434830 0.1462410760 H 0.0677642000 0 C2_1 C 0.0259279679 0.5704808865 -0.1716241274 C3 0.4659746000 2 H0_1 H -0.0258181336 0.8115323027 -0.1132482904 H 0.3325750000 0 C3_1 C -0.1209145280 0.6413081758 -0.2271017118 C3 -0.3694294000 2 C7_1 C 0.1566744260 0.3886688755 -0.1815861924 C3 -0.1393062000 2 N1_1 N -0.2634199062 0.8236440974 -0.2232076336 N 0.6580224000 2 C4_1 C -0.1382713646 0.5313525389 -0.2880972853 C3 -0.0094750000 2 C6_1 C 0.1423032409 0.2834853278 -0.2423134970 C3 -0.1201610000 2 H7_1 H 0.2802691464 0.3316949277 -0.1410502874 H 0.1201610000 0 O0_1 O -0.2244278757 0.9337520117 -0.1713357249 O1 -0.3770620000 2 O1_1 O -0.4253648610 0.8693038909 -0.2712325698 O1 -0.3770620000 2 C5_1 C -0.0079897320 0.3542883597 -0.2960709685 C3 -0.1201610000 2 H4_1 H -0.2577693577 0.5895239827 -0.3286042403 H 0.1201610000 0 H6_1 H 0.2559757204 0.1458329708 -0.2480578394 H 0.1201610000 0 H5_1 H -0.0194102992 0.2726852255 -0.3439970496 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_519 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.9830912326 _cell_length_b 36.9182299123 _cell_length_c 7.0868310154 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.7670673184 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2175641655 0.4673542819 -0.7264951266 S2 -0.0456008000 3 C8_0 C -0.4024743655 0.4791768555 -0.7462259832 C3 0.4517458000 2 C11_0 C -0.1547345958 0.5113529590 -0.7688371305 C3 0.0995224000 2 N0_0 N -0.5230706166 0.4565190072 -0.7233767387 N -0.5066723000 2 C9_0 C -0.4138802934 0.5164832506 -0.7803839573 C3 -0.4854364000 2 C1_0 C 0.0065233379 0.5203918604 -0.7675093928 C4 -0.1639421000 3 C10_0 C -0.2719290784 0.5340437175 -0.7949547315 C3 -0.1193350000 2 C2_0 C -0.5304598970 0.4193179282 -0.7156509100 C3 0.4659746000 2 H0_0 H -0.6271205437 0.4682597519 -0.7024308108 H 0.3325750000 0 C0_0 C -0.5495428036 0.5351846126 -0.7927107464 C2 0.5043514000 1 H1_0 H 0.0456364920 0.5200988965 -0.6235264816 H 0.0677642000 0 H2_0 H 0.0257918550 0.5477087724 -0.8235793509 H 0.0677642000 0 H3_0 H 0.0767042812 0.5014507700 -0.8519297990 H 0.0677642000 0 H8_0 H -0.2590842549 0.5629165415 -0.8212437003 H 0.1201610000 0 C3_0 C -0.6636488882 0.4015815896 -0.6431848257 C3 -0.3694294000 2 C7_0 C -0.4103951050 0.3968497550 -0.7777869930 C3 -0.1393062000 2 N2_0 N -0.6602492833 0.5517481626 -0.8012932293 N -0.4826460000 1 N1_0 N -0.7966629570 0.4212370079 -0.5894855806 N 0.6580224000 2 C4_0 C -0.6696331342 0.3636785507 -0.6256672787 C3 -0.0094750000 2 C6_0 C -0.4202562934 0.3594561682 -0.7646503551 C3 -0.1201610000 2 H7_0 H -0.3113307109 0.4092343948 -0.8454756876 H 0.1201610000 0 O0_0 O -0.8074931117 0.4539812378 -0.6408793690 O1 -0.3770620000 2 O1_0 O -0.8997851057 0.4058787677 -0.4954708492 O1 -0.3770620000 2 C5_0 C -0.5491108818 0.3426169695 -0.6853891355 C3 -0.1201610000 2 H4_0 H -0.7718524104 0.3511152968 -0.5685390725 H 0.1201610000 0 H6_0 H -0.3272344623 0.3427283924 -0.8186883036 H 0.1201610000 0 H5_0 H -0.5560383925 0.3133227135 -0.6751316014 H 0.1201610000 0 H1_1 H 0.0691604032 0.4097344837 -0.9249531306 H 0.0677642000 0 C1_1 C 0.0090885477 0.3851475559 -0.9635232131 C4 -0.1639421000 3 C11_1 C 0.1116552979 0.3541277375 -1.0083447290 C3 0.0995224000 2 H2_1 H -0.0577888323 0.3920241258 -1.0838773218 H 0.0677642000 0 H3_1 H -0.0676564525 0.3780066871 -0.8432849708 H 0.0677642000 0 S0_1 S 0.2848144855 0.3613363975 -1.1241568194 S2 -0.0456008000 3 C10_1 C 0.0895154884 0.3180701065 -0.9724619318 C3 -0.1193350000 2 C8_1 C 0.3312108084 0.3159488609 -1.1215590715 C3 0.4517458000 2 C9_1 C 0.2123893686 0.2959651996 -1.0367859365 C3 -0.4854364000 2 H8_1 H -0.0117912354 0.3070679769 -0.9031864625 H 0.1201610000 0 N0_1 N 0.4592919473 0.3001269042 -1.1951510009 N -0.5066723000 2 C0_1 C 0.2153774826 0.2578734905 -1.0239767003 C2 0.5043514000 1 C2_1 C 0.5915357343 0.3139172666 -1.2686142799 C3 0.4659746000 2 H0_1 H 0.4597405393 0.2720406917 -1.2005721565 H 0.3325750000 0 N2_1 N 0.2191318957 0.2261627405 -1.0180341861 N -0.4826460000 1 C3_1 C 0.7039641156 0.2900238372 -1.3501614829 C3 -0.3694294000 2 C7_1 C 0.6258183841 0.3512762633 -1.2698425771 C3 -0.1393062000 2 N1_1 N 0.6857754486 0.2515789211 -1.3536539204 N 0.6580224000 2 C4_1 C 0.8396112413 0.3036499733 -1.4292844419 C3 -0.0094750000 2 C6_1 C 0.7600417141 0.3641431556 -1.3485735246 C3 -0.1201610000 2 H7_1 H 0.5463518042 0.3705566169 -1.2063961415 H 0.1201610000 0 O0_1 O 0.5692189465 0.2375673678 -1.2741381252 O1 -0.3770620000 2 O1_1 O 0.7838884069 0.2322096113 -1.4341525439 O1 -0.3770620000 2 C5_1 C 0.8680199886 0.3403732330 -1.4294890074 C3 -0.1201610000 2 H4_1 H 0.9219618195 0.2844822815 -1.4872760285 H 0.1201610000 0 H6_1 H 0.7804448063 0.3932575156 -1.3463772467 H 0.1201610000 0 H5_1 H 0.9738220580 0.3508244865 -1.4884940214 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 3.8485093216 _cell_length_b 15.6976009188 _cell_length_c 19.6554866688 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.2267154021 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1701815011 0.3384722310 -0.6522101266 S2 -0.0456008000 3 C8_0 C -0.0432935020 0.4409974682 -0.6706151412 C3 0.4517458000 2 C11_0 C -0.0026579590 0.3450564252 -0.5684857374 C3 0.0995224000 2 N0_0 N -0.1174340640 0.4847475075 -0.7301979791 N -0.5066723000 2 C9_0 C 0.1296912292 0.4783368472 -0.6133431279 C3 -0.4854364000 2 C1_0 C -0.0313346742 0.2716939782 -0.5210685591 C4 -0.1639421000 3 C10_0 C 0.1484329392 0.4227276719 -0.5557258817 C3 -0.1193350000 2 C2_0 C -0.2675642547 0.4580675599 -0.7913737250 C3 0.4659746000 2 H0_0 H -0.0835193328 0.5502236923 -0.7289716063 H 0.3325750000 0 C0_0 C 0.2724342138 0.5609130903 -0.6143319878 C2 0.5043514000 1 H1_0 H -0.3036666175 0.2572055073 -0.5118961282 H 0.0677642000 0 H2_0 H 0.1025769678 0.2874107289 -0.4719444591 H 0.0677642000 0 H3_0 H 0.0839203644 0.2140511490 -0.5421222133 H 0.0677642000 0 H8_0 H 0.2734399154 0.4395790794 -0.5066157461 H 0.1201610000 0 C3_0 C -0.3830271036 0.5188680771 -0.8421784019 C3 -0.3694294000 2 C7_0 C -0.3167530758 0.3710824591 -0.8079934769 C3 -0.1393062000 2 N2_0 N 0.3972913436 0.6289127331 -0.6159923484 N -0.4826460000 1 N1_0 N -0.3406679036 0.6091054027 -0.8329177841 N 0.6580224000 2 C4_0 C -0.5457305016 0.4919973373 -0.9043454839 C3 -0.0094750000 2 C6_0 C -0.4745108758 0.3458553751 -0.8697105245 C3 -0.1201610000 2 H7_0 H -0.2190414732 0.3221204214 -0.7727146658 H 0.1201610000 0 O0_0 O -0.1708283648 0.6366618094 -0.7805129271 O1 -0.3770620000 2 O1_0 O -0.4707428347 0.6582939654 -0.8772784171 O1 -0.3770620000 2 C5_0 C -0.5925000189 0.4064746004 -0.9183409819 C3 -0.1201610000 2 H4_0 H -0.6314654150 0.5409411081 -0.9406958726 H 0.1201610000 0 H6_0 H -0.5011580468 0.2777744581 -0.8799174058 H 0.1201610000 0 H5_0 H -0.7190349114 0.3864070410 -0.9666239812 H 0.1201610000 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 39.9260092231 _cell_length_b 3.9097102547 _cell_length_c 30.4044224143 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.5681673900 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1045525048 0.9691379818 -0.2095508976 S2 -0.0456008000 3 C8_0 C 0.1151482048 0.9945129016 -0.1553834971 C3 0.4517458000 2 C11_0 C 0.0658649434 1.1628503297 -0.1984071119 C3 0.0995224000 2 N0_0 N 0.1444566877 0.8862837295 -0.1384342076 N -0.5066723000 2 C9_0 C 0.0892487246 1.1540911543 -0.1296251247 C3 -0.4854364000 2 C1_0 C 0.0427015960 1.2225584180 -0.2342017295 C4 -0.1639421000 3 C10_0 C 0.0615930544 1.2482320940 -0.1548092767 C3 -0.1193350000 2 C2_0 C 0.1724768491 0.7313052401 -0.1574815481 C3 0.4659746000 2 H0_0 H 0.1471364547 0.9334051793 -0.1052334094 H 0.3325750000 0 C0_0 C 0.0906541251 1.2233516797 -0.0842293099 C2 0.5043514000 1 H1_0 H 0.0341715455 0.9813865194 -0.2483242528 H 0.0677642000 0 H2_0 H 0.0545849934 1.3734540500 -0.2613484433 H 0.0677642000 0 H3_0 H 0.0206025145 1.3619188321 -0.2207046711 H 0.0677642000 0 H8_0 H 0.0394064387 1.3799681931 -0.1409912485 H 0.1201610000 0 C3_0 C 0.2012550372 0.6753592983 -0.1322446758 C3 -0.3694294000 2 C7_0 C 0.1751952869 0.6214025159 -0.2018631758 C3 -0.1393062000 2 N2_0 N 0.0913211381 1.2865085326 -0.0466080371 N -0.4826460000 1 N1_0 N 0.2025572094 0.7849900004 -0.0874052835 N 0.6580224000 2 C4_0 C 0.2303967377 0.5197216266 -0.1512909353 C3 -0.0094750000 2 C6_0 C 0.2040173564 0.4664816358 -0.2198074797 C3 -0.1201610000 2 H7_0 H 0.1545582407 0.6575549873 -0.2231038205 H 0.1201610000 0 O0_0 O 0.1763766093 0.9060764716 -0.0674222614 O1 -0.3770620000 2 O1_0 O 0.2295382755 0.7622136785 -0.0689384806 O1 -0.3770620000 2 C5_0 C 0.2320596988 0.4154180229 -0.1947404293 C3 -0.1201610000 2 H4_0 H 0.2513527053 0.4839285338 -0.1304886159 H 0.1201610000 0 H6_0 H 0.2042156542 0.3803814689 -0.2539204590 H 0.1201610000 0 H5_0 H 0.2547076419 0.2938177240 -0.2090533619 H 0.1201610000 0 N2_1 N 0.1621791589 1.0176877615 -0.3003321160 N -0.4826460000 1 C0_1 C 0.1614664669 1.1416040518 -0.3353550483 C2 0.5043514000 1 C9_1 C 0.1615244756 1.2825474947 -0.3780182840 C3 -0.4854364000 2 C8_1 C 0.1336703440 1.2774789307 -0.4040612346 C3 0.4517458000 2 C10_1 C 0.1904457227 1.4314168216 -0.4002782838 C3 -0.1193350000 2 S0_1 S 0.1442719343 1.4527725861 -0.4551760591 S2 -0.0456008000 3 N0_1 N 0.1031730491 1.1434642908 -0.3896756249 N -0.5066723000 2 C11_1 C 0.1852539609 1.5356452630 -0.4422687825 C3 0.0995224000 2 H8_1 H 0.2144602533 1.4565019254 -0.3855298384 H 0.1201610000 0 C2_1 C 0.0728918360 1.1353549055 -0.4084199823 C3 0.4659746000 2 H0_1 H 0.1017296946 1.0296735834 -0.3588191672 H 0.3325750000 0 C1_1 C 0.2093648832 1.6895597838 -0.4758209667 C4 -0.1639421000 3 C3_1 C 0.0441646265 0.9853839104 -0.3850835465 C3 -0.3694294000 2 C7_1 C 0.0677624307 1.2722018692 -0.4505773851 C3 -0.1393062000 2 H1_1 H 0.1974953784 1.8813801276 -0.4961021334 H 0.0677642000 0 H2_1 H 0.2200665312 1.4927618876 -0.4983776587 H 0.0677642000 0 H3_1 H 0.2300478062 1.8105453065 -0.4595121912 H 0.0677642000 0 N1_1 N 0.0458540650 0.8231596880 -0.3430711243 N 0.6580224000 2 C4_1 C 0.0125915373 0.9879524412 -0.4031573150 C3 -0.0094750000 2 C6_1 C 0.0364830369 1.2697424482 -0.4676787669 C3 -0.1201610000 2 H7_1 H 0.0882963798 1.3846507860 -0.4707398134 H 0.1201610000 0 O0_1 O 0.0199469007 0.6953521549 -0.3248349592 O1 -0.3770620000 2 O1_1 O 0.0737911231 0.8082469286 -0.3252538130 O1 -0.3770620000 2 C5_1 C 0.0084031930 1.1307840312 -0.4439425283 C3 -0.1201610000 2 H4_1 H -0.0082282809 0.8734869189 -0.3837680495 H 0.1201610000 0 H6_1 H 0.0341796616 1.3800825846 -0.5002651493 H 0.1201610000 0 H5_1 H -0.0162792267 1.1326810468 -0.4573814274 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_522 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7164094403 _cell_length_b 8.2996418624 _cell_length_c 20.2720766615 _cell_angle_alpha 91.5298343985 _cell_angle_beta 91.0979331765 _cell_angle_gamma 114.8772176132 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0832352113 0.7788341603 0.5495574459 S2 -0.0456008000 3 C8_0 C 0.2431652658 0.9959071185 0.5687697653 C3 0.4517458000 2 C11_0 C 0.0395921329 0.7277675961 0.6318219830 C3 0.0995224000 2 N0_0 N 0.3506144344 1.1196934986 0.5251886734 N -0.5066723000 2 C9_0 C 0.2559277487 1.0276933010 0.6374590996 C3 -0.4854364000 2 C1_0 C -0.0918622117 0.5449567138 0.6500322931 C4 -0.1639421000 3 C10_0 C 0.1390513569 0.8739397028 0.6721548973 C3 -0.1193350000 2 C2_0 C 0.3478941468 1.1182073915 0.4575958912 C3 0.4659746000 2 H0_0 H 0.4542775878 1.2377898701 0.5452255846 H 0.3325750000 0 C0_0 C 0.3732872461 1.1914431890 0.6695736911 C2 0.5043514000 1 H1_0 H -0.0670298689 0.5268013793 0.7022401745 H 0.0677642000 0 H2_0 H -0.0685755015 0.4436881024 0.6203743360 H 0.0677642000 0 H3_0 H -0.2427091944 0.5194810344 0.6433046784 H 0.0677642000 0 H8_0 H 0.1284220338 0.8751303776 0.7255282294 H 0.1201610000 0 C3_0 C 0.4825896006 1.2662448605 0.4235436043 C3 -0.3694294000 2 C7_0 C 0.2147222852 0.9757505700 0.4177327215 C3 -0.1393062000 2 N2_0 N 0.4695431559 1.3253865033 0.6978949020 N -0.4826460000 1 N1_0 N 0.6276942834 1.4185045747 0.4571888490 N 0.6580224000 2 C4_0 C 0.4776816524 1.2682268029 0.3542174016 C3 -0.0094750000 2 C6_0 C 0.2140134086 0.9796737317 0.3495284509 C3 -0.1201610000 2 H7_0 H 0.1060102444 0.8617328424 0.4404715001 H 0.1201610000 0 O0_0 O 0.6394524568 1.4244697748 0.5198309211 O1 -0.3770620000 2 O1_0 O 0.7413341952 1.5417415150 0.4247119232 O1 -0.3770620000 2 C5_0 C 0.3456019633 1.1263266257 0.3171701959 C3 -0.1201610000 2 H4_0 H 0.5787152785 1.3867514530 0.3314387190 H 0.1201610000 0 H6_0 H 0.1068041453 0.8688316290 0.3205698048 H 0.1201610000 0 H5_0 H 0.3414902028 1.1289284761 0.2635453478 H 0.1201610000 0 H8_1 H 0.2500084075 0.6327497686 0.7615666388 H 0.1201610000 0 C10_1 C 0.2590222415 0.6326208840 0.8151730443 C3 -0.1193350000 2 C9_1 C 0.2091051944 0.4738797416 0.8508830024 C3 -0.4854364000 2 C11_1 C 0.3186248355 0.7834222681 0.8548773745 C3 0.0995224000 2 C0_1 C 0.1296397821 0.3013456902 0.8214744193 C2 0.5043514000 1 C8_1 C 0.2372113552 0.5077778450 0.9194394265 C3 0.4517458000 2 S0_1 S 0.3136114209 0.7320259345 0.9374393808 S2 -0.0456008000 3 C1_1 C 0.3803584606 0.9722109876 0.8368215617 C4 -0.1639421000 3 N2_1 N 0.0576361057 0.1574994981 0.7973382567 N -0.4826460000 1 N0_1 N 0.2136241244 0.3791131380 0.9638510814 N -0.5066723000 2 H1_1 H 0.2603677427 1.0108209716 0.8360341879 H 0.0677642000 0 H2_1 H 0.4409270785 0.9923165941 0.7875580033 H 0.0677642000 0 H3_1 H 0.4897542902 1.0629788990 0.8720290518 H 0.0677642000 0 C2_1 C 0.2245242393 0.3855880140 1.0315246378 C3 0.4659746000 2 H0_1 H 0.1948018605 0.2556257184 0.9447898348 H 0.3325750000 0 C3_1 C 0.2204531960 0.2359810000 1.0665290635 C3 -0.3694294000 2 C7_1 C 0.2391361018 0.5351418035 1.0703616223 C3 -0.1393062000 2 N1_1 N 0.2122464050 0.0780004496 1.0337406358 N 0.6580224000 2 C4_1 C 0.2295843220 0.2399056094 1.1358883771 C3 -0.0094750000 2 C6_1 C 0.2529219721 0.5374200644 1.1386476275 C3 -0.1201610000 2 H7_1 H 0.2349948565 0.6500869685 1.0470282447 H 0.1201610000 0 O0_1 O 0.2026732002 0.0659374122 0.9710597630 O1 -0.3770620000 2 O1_1 O 0.2171675560 -0.0443433441 1.0669567308 O1 -0.3770620000 2 C5_1 C 0.2488668509 0.3899821709 1.1720883779 C3 -0.1201610000 2 H4_1 H 0.2197119525 0.1203652563 1.1594551510 H 0.1201610000 0 H6_1 H 0.2649022079 0.6558109348 1.1666822187 H 0.1201610000 0 H5_1 H 0.2627984423 0.3953172264 1.2256883972 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_523 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.0624784844 _cell_length_b 26.4357049617 _cell_length_c 8.3962939214 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.0534043053 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1022959364 0.5398051096 -0.2542167896 S2 -0.0456008000 3 C8_0 C -0.0932909923 0.5838967884 -0.4028728561 C3 0.4517458000 2 C11_0 C -0.2548180716 0.5553071860 -0.2542158610 C3 0.0995224000 2 N0_0 N 0.0100199355 0.5954286135 -0.4602259494 N -0.5066723000 2 C9_0 C -0.2081193165 0.6083562962 -0.4553430478 C3 -0.4854364000 2 C1_0 C -0.3190397948 0.5293837430 -0.1390824713 C4 -0.1639421000 3 C10_0 C -0.2980515989 0.5918167846 -0.3682694364 C3 -0.1193350000 2 C2_0 C 0.1246027222 0.5730409295 -0.4352451189 C3 0.4659746000 2 H0_0 H 0.0045745768 0.6266365994 -0.5361139854 H 0.3325750000 0 C0_0 C -0.2339562332 0.6439628949 -0.5833267729 C2 0.5043514000 1 H1_0 H -0.3376018257 0.4893778110 -0.1708591751 H 0.0677642000 0 H2_0 H -0.4082626593 0.5478160621 -0.1418109885 H 0.0677642000 0 H3_0 H -0.2630349407 0.5308357151 -0.0132513564 H 0.0677642000 0 H8_0 H -0.3918632860 0.6068453542 -0.3916739549 H 0.1201610000 0 C3_0 C 0.2199400488 0.5945301432 -0.5055301285 C3 -0.3694294000 2 C7_0 C 0.1556082034 0.5282587598 -0.3428914328 C3 -0.1393062000 2 N2_0 N -0.2579209693 0.6730533135 -0.6912191953 N -0.4826460000 1 N1_0 N 0.2031608128 0.6405932327 -0.5977017573 N 0.6580224000 2 C4_0 C 0.3358544352 0.5707108694 -0.4877385500 C3 -0.0094750000 2 C6_0 C 0.2710730765 0.5059071871 -0.3248554484 C3 -0.1201610000 2 H7_0 H 0.0875644961 0.5095627353 -0.2877639842 H 0.1201610000 0 O0_0 O 0.0983106645 0.6625463034 -0.6247122539 O1 -0.3770620000 2 O1_0 O 0.2910434831 0.6587282993 -0.6491425972 O1 -0.3770620000 2 C5_0 C 0.3619135242 0.5266883070 -0.3982069940 C3 -0.1201610000 2 H4_0 H 0.4023180356 0.5876120869 -0.5497017537 H 0.1201610000 0 H6_0 H 0.2911673917 0.4709629661 -0.2550891970 H 0.1201610000 0 H5_0 H 0.4508552848 0.5077182725 -0.3849223074 H 0.1201610000 0 N1_1 N 0.0279434520 0.5941947601 0.0897480888 N 0.6580224000 2 O0_1 O -0.0552690567 0.5740376944 0.1463705313 O1 -0.3770620000 2 O1_1 O 0.1331586226 0.5732689982 0.1043206275 O1 -0.3770620000 2 C3_1 C 0.0046867492 0.6415741064 0.0059889105 C3 -0.3694294000 2 C2_1 C 0.0960221804 0.6669974424 -0.0622122440 C3 0.4659746000 2 C4_1 C -0.1128480522 0.6631069980 -0.0033829596 C3 -0.0094750000 2 N0_1 N 0.2119157817 0.6465414687 -0.0475893122 N -0.5066723000 2 C7_1 C 0.0605662943 0.7136045078 -0.1409402832 C3 -0.1393062000 2 C5_1 C -0.1439611940 0.7087749098 -0.0814006932 C3 -0.1201610000 2 H4_1 H -0.1764264471 0.6432120650 0.0562654062 H 0.1201610000 0 C8_1 C 0.3125404777 0.6627798382 -0.1034161168 C3 0.4517458000 2 H0_1 H 0.2225124930 0.6137365946 0.0214412656 H 0.3325750000 0 C6_1 C -0.0563602993 0.7337365723 -0.1508758897 C3 -0.1201610000 2 H7_1 H 0.1267297453 0.7356652565 -0.1900363019 H 0.1201610000 0 H5_1 H -0.2339614966 0.7260628946 -0.0859431990 H 0.1201610000 0 S0_1 S 0.3116331259 0.7058155812 -0.2592081393 S2 -0.0456008000 3 C9_1 C 0.4323882892 0.6429810341 -0.0479584141 C3 -0.4854364000 2 H6_1 H -0.0796657322 0.7700243449 -0.2110830262 H 0.1201610000 0 C11_1 C 0.4679315977 0.6964420277 -0.2551760314 C3 0.0995224000 2 C0_1 C 0.4639342397 0.6085173888 0.0829957561 C2 0.5043514000 1 C10_1 C 0.5187202176 0.6623071642 -0.1363796269 C3 -0.1193350000 2 C1_1 C 0.5275863377 0.7244416811 -0.3714254263 C4 -0.1639421000 3 N2_1 N 0.4907564346 0.5801490210 0.1924898143 N -0.4826460000 1 H8_1 H 0.6157042408 0.6511309195 -0.1101762246 H 0.1201610000 0 H1_1 H 0.6251014683 0.7130554858 -0.3530181409 H 0.0677642000 0 H2_1 H 0.4812333751 0.7163348434 -0.4990535920 H 0.0677642000 0 H3_1 H 0.5259231046 0.7655936422 -0.3531991438 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_524 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.4005132885 _cell_length_b 23.4646383074 _cell_length_c 14.1525778394 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.6199415622 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.7633563733 0.1264764077 0.9920851859 S2 -0.0456008000 3 C8_0 C -1.9861622736 0.1404256205 1.0997533970 C3 0.4517458000 2 C11_0 C -1.7932187281 0.0532727057 1.0083798769 C3 0.0995224000 2 N0_0 N -2.0625050784 0.1932716428 1.1368645451 N -0.5066723000 2 C9_0 C -2.0820190509 0.0891199056 1.1462135612 C3 -0.4854364000 2 C1_0 C -1.6375785960 0.0150947094 0.9302376430 C4 -0.1639421000 3 C10_0 C -1.9690616759 0.0399827568 1.0933687569 C3 -0.1193350000 2 C2_0 C -1.9910717489 0.2469375383 1.1020046276 C3 0.4659746000 2 H0_0 H -2.1989184236 0.1949743451 1.2031129461 H 0.3325750000 0 C0_0 C -2.2701194677 0.0869672115 1.2330749267 C2 0.5043514000 1 H1_0 H -1.5052464245 0.0261915131 0.9239657625 H 0.0677642000 0 H2_0 H -1.6143271299 0.0174402505 0.8463553205 H 0.0677642000 0 H3_0 H -1.6713807087 -0.0292039513 0.9581921228 H 0.0677642000 0 H8_0 H -2.0204922103 -0.0033269486 1.1186406793 H 0.1201610000 0 C3_0 C -2.1026168534 0.2960197014 1.1585255927 C3 -0.3694294000 2 C7_0 C -1.8100714411 0.2577763235 1.0106986579 C3 -0.1393062000 2 N2_0 N -2.4273430075 0.0853657242 1.3042783537 N -0.4826460000 1 N1_0 N -2.2933523065 0.2920260076 1.2462845908 N 0.6580224000 2 C4_0 C -2.0295952356 0.3514075898 1.1275150869 C3 -0.0094750000 2 C6_0 C -1.7424873020 0.3127392777 0.9805084781 C3 -0.1201610000 2 H7_0 H -1.7200465427 0.2230948802 0.9602333361 H 0.1201610000 0 O0_0 O -2.3666606438 0.2431206384 1.2799052579 O1 -0.3770620000 2 O1_0 O -2.3853113228 0.3363263713 1.2876932827 O1 -0.3770620000 2 C5_0 C -1.8505137417 0.3600291736 1.0398513159 C3 -0.1201610000 2 H4_0 H -2.1204596821 0.3866609750 1.1745850149 H 0.1201610000 0 H6_0 H -1.6032885034 0.3190423974 0.9088399807 H 0.1201610000 0 H5_0 H -1.7938046884 0.4027784268 1.0149554871 H 0.1201610000 0 H4_1 H -1.4881801034 0.1183952913 1.0979180324 H 0.1201610000 0 C4_1 C -1.3951934688 0.1530147989 1.0494712991 C3 -0.0094750000 2 C3_1 C -1.4597582202 0.2088551532 1.0844205342 C3 -0.3694294000 2 C5_1 C -1.2199059813 0.1434377704 0.9584240645 C3 -0.1201610000 2 N1_1 N -1.6429013553 0.2141853305 1.1804443122 N 0.6580224000 2 C2_1 C -1.3462967963 0.2573153930 1.0260951737 C3 0.4659746000 2 C6_1 C -1.1059624300 0.1902198017 0.9013503729 C3 -0.1201610000 2 H5_1 H -1.1676909582 0.1004262454 0.9308342038 H 0.1201610000 0 O0_1 O -1.7375299282 0.1706458151 1.2246657115 O1 -0.3770620000 2 O1_1 O -1.7062669125 0.2634289387 1.2185867133 O1 -0.3770620000 2 N0_1 N -1.4131047897 0.3112820330 1.0620227799 N -0.5066723000 2 C7_1 C -1.1671282284 0.2455957379 0.9337136609 C3 -0.1393062000 2 H6_1 H -0.9660110808 0.1833917841 0.8307521303 H 0.1201610000 0 C8_1 C -1.3365913312 0.3640627726 1.0239658724 C3 0.4517458000 2 H0_1 H -1.5454894541 0.3099380872 1.1326458645 H 0.3325750000 0 H7_1 H -1.0714022652 0.2799646529 0.8865234435 H 0.1201610000 0 S0_1 S -1.1189844417 0.3784864518 0.9114018337 S2 -0.0456008000 3 C9_1 C -1.4284483566 0.4153310208 1.0747935711 C3 -0.4854364000 2 C11_1 C -1.1463450713 0.4515646880 0.9307061031 C3 0.0995224000 2 C0_1 C -1.6113013417 0.4176351580 1.1677331665 C2 0.5043514000 1 C10_1 C -1.3178713186 0.4645945917 1.0206584349 C3 -0.1193350000 2 C1_1 C -0.9899069192 0.4898716745 0.8528079617 C4 -0.1639421000 3 N2_1 N -1.7641778521 0.4197785807 1.2441317266 N -0.4826460000 1 H8_1 H -1.3681055747 0.5076735355 1.0496310302 H 0.1201610000 0 H1_1 H -1.0404089782 0.5228883169 0.8195938641 H 0.0677642000 0 H2_1 H -0.8795216325 0.4659058755 0.7825189599 H 0.0677642000 0 H3_1 H -0.9258415995 0.5109960378 0.8944019246 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_525 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5468751416 _cell_length_b 8.1683378219 _cell_length_c 12.4532214398 _cell_angle_alpha 90.0464678190 _cell_angle_beta 63.3935271896 _cell_angle_gamma 64.8033476694 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3089274605 0.0354511038 0.8783936997 S2 -0.0456008000 3 C8_0 C 0.2974678922 0.2424274919 0.9207711410 C3 0.4517458000 2 C11_0 C 0.4346148413 0.0331301254 0.7219849941 C3 0.0995224000 2 N0_0 N 0.2125581598 0.3373859691 1.0380089116 N -0.5066723000 2 C9_0 C 0.3878196589 0.3077646269 0.8157092873 C3 -0.4854364000 2 C1_0 C 0.4947530017 -0.1224559265 0.6279454921 C4 -0.1639421000 3 C10_0 C 0.4645204804 0.1868645541 0.7039415920 C3 -0.1193350000 2 C2_0 C 0.1347150671 0.2935721893 1.1502726158 C3 0.4659746000 2 H0_0 H 0.2086281617 0.4654884275 1.0467133260 H 0.3325750000 0 C0_0 C 0.4013971526 0.4736361175 0.8229914203 C2 0.5043514000 1 H1_0 H 0.3491660430 -0.0989224662 0.6174888779 H 0.0677642000 0 H2_0 H 0.5493084222 -0.2553486010 0.6547759852 H 0.0677642000 0 H3_0 H 0.6313752341 -0.1347945686 0.5381184316 H 0.0677642000 0 H8_0 H 0.5403486223 0.2142206719 0.6132332334 H 0.1201610000 0 C3_0 C 0.0552586489 0.4223483702 1.2600427761 C3 -0.3694294000 2 C7_0 C 0.1293939887 0.1238385140 1.1654953790 C3 -0.1393062000 2 N2_0 N 0.4095716772 0.6126977534 0.8320003494 N -0.4826460000 1 N1_0 N 0.0615954800 0.5950775213 1.2575632933 N 0.6580224000 2 C4_0 C -0.0288266363 0.3809125554 1.3764520678 C3 -0.0094750000 2 C6_0 C 0.0512944310 0.0840430950 1.2805019144 C3 -0.1201610000 2 H7_0 H 0.1899132659 0.0195964394 1.0857183688 H 0.1201610000 0 O0_0 O 0.1268175497 0.6442648023 1.1565025715 O1 -0.3770620000 2 O1_0 O 0.0035691485 0.6947453984 1.3557508998 O1 -0.3770620000 2 C5_0 C -0.0306679551 0.2135534500 1.3874018567 C3 -0.1201610000 2 H4_0 H -0.0899604553 0.4837431041 1.4570429042 H 0.1201610000 0 H6_0 H 0.0546575049 -0.0502995028 1.2868639561 H 0.1201610000 0 H5_0 H -0.0910261131 0.1821303405 1.4780154253 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_526 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2898471443 _cell_length_b 9.9668356081 _cell_length_c 15.0546677252 _cell_angle_alpha 97.8207715300 _cell_angle_beta 82.6413450668 _cell_angle_gamma 78.1762988217 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7339432788 0.9176046536 0.8613695001 S2 -0.0456008000 3 C8_0 C 0.8054289125 0.8887467038 0.9613485724 C3 0.4517458000 2 C11_0 C 0.8141413547 0.7458642846 0.8093341335 C3 0.0995224000 2 N0_0 N 0.7913324341 0.9840622430 1.0382505591 N -0.5066723000 2 C9_0 C 0.8873095747 0.7486492155 0.9540645331 C3 -0.4854364000 2 C1_0 C 0.7970213835 0.7012405333 0.7131422982 C4 -0.1639421000 3 C10_0 C 0.8909030741 0.6691526837 0.8672004556 C3 -0.1193350000 2 C2_0 C 0.7071686009 1.1198864493 1.0633384941 C3 0.4659746000 2 H0_0 H 0.8514749518 0.9492878037 1.0900317773 H 0.3325750000 0 C0_0 C 0.9564698370 0.6954139710 1.0262964834 C2 0.5043514000 1 H1_0 H 0.8290661245 0.5873233558 0.6968857408 H 0.0677642000 0 H2_0 H 0.8826354419 0.7408592808 0.6666162933 H 0.0677642000 0 H3_0 H 0.6698298019 0.7372769791 0.6996762470 H 0.0677642000 0 H8_0 H 0.9467127692 0.5582051064 0.8504725121 H 0.1201610000 0 C3_0 C 0.7191128712 1.1960568597 1.1494324601 C3 -0.3694294000 2 C7_0 C 0.6045602698 1.1916308632 1.0086904153 C3 -0.1393062000 2 N2_0 N 1.0132915058 0.6540767068 1.0873875404 N -0.4826460000 1 N1_0 N 0.8187102594 1.1359683684 1.2111882040 N 0.6580224000 2 C4_0 C 0.6297995352 1.3345871294 1.1775641961 C3 -0.0094750000 2 C6_0 C 0.5190330989 1.3283597959 1.0375300384 C3 -0.1201610000 2 H7_0 H 0.5877225681 1.1386235149 0.9436022774 H 0.1201610000 0 O0_0 O 0.8323874347 1.2091381031 1.2825983731 O1 -0.3770620000 2 O1_0 O 0.8913815476 1.0078586636 1.1925052932 O1 -0.3770620000 2 C5_0 C 0.5307120791 1.4011790285 1.1224051277 C3 -0.1201610000 2 H4_0 H 0.6373691405 1.3850874952 1.2451062615 H 0.1201610000 0 H6_0 H 0.4387113950 1.3784991681 0.9939504683 H 0.1201610000 0 H5_0 H 0.4595869115 1.5077790710 1.1453101310 H 0.1201610000 0 H1_1 H 0.7335555591 1.2238647732 0.7932763823 H 0.0677642000 0 C1_1 C 0.8232271534 1.2433278640 0.7386818637 C4 -0.1639421000 3 C11_1 C 0.7709349875 1.2144780057 0.6482316984 C3 0.0995224000 2 H2_1 H 0.9453045960 1.1784554334 0.7424580769 H 0.0677642000 0 H3_1 H 0.8306656359 1.3524157279 0.7537415218 H 0.0677642000 0 S0_1 S 0.8043776798 1.0442459989 0.5920542516 S2 -0.0456008000 3 C10_1 C 0.6914942805 1.3055620684 0.5989945516 C3 -0.1193350000 2 C8_1 C 0.7089646148 1.0936474631 0.5021650977 C3 0.4517458000 2 C9_1 C 0.6549062281 1.2390977456 0.5161664568 C3 -0.4854364000 2 H8_1 H 0.6554573172 1.4178809768 0.6202932739 H 0.1201610000 0 N0_1 N 0.6851007735 1.0092239968 0.4273329095 N -0.5066723000 2 C0_1 C 0.5689956471 1.3105752989 0.4555647088 C2 0.5043514000 1 C2_1 C 0.7253107478 0.8677621467 0.4011764819 C3 0.4659746000 2 H0_1 H 0.6249975739 1.0583073504 0.3803421156 H 0.3325750000 0 N2_1 N 0.4957140449 1.3693784602 0.4055928780 N -0.4826460000 1 C3_1 C 0.6873824307 0.8054750566 0.3168374572 C3 -0.3694294000 2 C7_1 C 0.8045653542 0.7755481734 0.4541087560 C3 -0.1393062000 2 N1_1 N 0.6006106408 0.8849462997 0.2578472674 N 0.6580224000 2 C4_1 C 0.7310419590 0.6606645450 0.2889327099 C3 -0.0094750000 2 C6_1 C 0.8424867679 0.6330704852 0.4261615135 C3 -0.1201610000 2 H7_1 H 0.8345417649 0.8163053024 0.5191025221 H 0.1201610000 0 O0_1 O 0.5764158111 0.8246638694 0.1842402996 O1 -0.3770620000 2 O1_1 O 0.5486466634 1.0152982307 0.2822236859 O1 -0.3770620000 2 C5_1 C 0.8070948547 0.5737946970 0.3429138584 C3 -0.1201610000 2 H4_1 H 0.7015811585 0.6200478866 0.2237067366 H 0.1201610000 0 H6_1 H 0.8994281031 0.5664222066 0.4707288247 H 0.1201610000 0 H5_1 H 0.8366711032 0.4614591892 0.3216994690 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_527 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8972416476 _cell_length_b 7.2470098090 _cell_length_c 83.4501259637 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.1465053980 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0299616226 0.5629992691 -0.3313537752 S2 -0.0456008000 3 C8_0 C -0.1152292404 0.7789538650 -0.3262753508 C3 0.4517458000 2 C11_0 C -0.1087239370 0.5904265610 -0.3514899818 C3 0.0995224000 2 N0_0 N -0.0901325927 0.8602039595 -0.3114093269 N -0.5066723000 2 C9_0 C -0.2722981125 0.8676059462 -0.3398538966 C3 -0.4854364000 2 C1_0 C -0.0572083700 0.4419400292 -0.3634335033 C4 -0.1639421000 3 C10_0 C -0.2630619647 0.7584593604 -0.3540365951 C3 -0.1193350000 2 C2_0 C 0.0480897378 0.8010870655 -0.2967382900 C3 0.4659746000 2 H0_0 H -0.1949305453 0.9913452216 -0.3106091262 H 0.3325750000 0 C0_0 C -0.4303234102 1.0416845750 -0.3391872149 C2 0.5043514000 1 H1_0 H -0.1676356279 0.4849861642 -0.3753236619 H 0.0677642000 0 H2_0 H -0.1808074908 0.3128568124 -0.3600790048 H 0.0677642000 0 H3_0 H 0.2165956306 0.4108998708 -0.3643030046 H 0.0677642000 0 H8_0 H -0.3689033116 0.8051063077 -0.3657455842 H 0.1201610000 0 C3_0 C 0.0316971532 0.9175877473 -0.2828925461 C3 -0.3694294000 2 C7_0 C 0.2104967528 0.6279783548 -0.2942728874 C3 -0.1393062000 2 N2_0 N -0.5671861644 1.1851224201 -0.3384706398 N -0.4826460000 1 N1_0 N -0.1260231732 1.0965449882 -0.2836217592 N 0.6580224000 2 C4_0 C 0.1654986472 0.8577384137 -0.2676733011 C3 -0.0094750000 2 C6_0 C 0.3448437126 0.5728643162 -0.2792166422 C3 -0.1201610000 2 H7_0 H 0.2326639676 0.5339696560 -0.3042984030 H 0.1201610000 0 O0_0 O -0.2664811482 1.1550685737 -0.2968525745 O1 -0.3770620000 2 O1_0 O -0.1248236531 1.1917508072 -0.2711606679 O1 -0.3770620000 2 C5_0 C 0.3215224727 0.6873894905 -0.2657597465 C3 -0.1201610000 2 H4_0 H 0.1384541690 0.9489058264 -0.2574948459 H 0.1201610000 0 H6_0 H 0.4714333983 0.4389725881 -0.2779580772 H 0.1201610000 0 H5_0 H 0.4220878420 0.6435571339 -0.2538659448 H 0.1201610000 0 H3_1 H 0.1027087990 1.0128050963 -0.3757240118 H 0.0677642000 0 C1_1 C -0.0089756669 1.0554534924 -0.3876035665 C4 -0.1639421000 3 C11_1 C 0.0407381012 0.9064051981 -0.3995171009 C3 0.0995224000 2 H1_1 H 0.1144487515 1.1842968261 -0.3910287256 H 0.0677642000 0 H2_1 H -0.2825018491 1.0867212150 -0.3866717543 H 0.0677642000 0 S0_1 S -0.1029119536 0.9322722042 -0.4196121741 S2 -0.0456008000 3 C10_1 C 0.1962910003 0.7387110583 -0.3969570912 C3 -0.1193350000 2 C8_1 C 0.0408634609 0.7158584330 -0.4246367482 C3 0.4517458000 2 C9_1 C 0.2021298527 0.6284752815 -0.4110907966 C3 -0.4854364000 2 H8_1 H 0.3052682673 0.6930720788 -0.3852712386 H 0.1201610000 0 N0_1 N 0.0099218686 0.6327829087 -0.4394197511 N -0.5066723000 2 C0_1 C 0.3605964040 0.4545373825 -0.4117681054 C2 0.5043514000 1 C2_1 C -0.1354403000 0.6895887930 -0.4540260173 C3 0.4659746000 2 H0_1 H 0.1126873316 0.5011134434 -0.4401648448 H 0.3325750000 0 N2_1 N 0.4978976184 0.3112615462 -0.4125222964 N -0.4826460000 1 C3_1 C -0.1247898226 0.5710624669 -0.4677644296 C3 -0.3694294000 2 C7_1 C -0.2996362028 0.8621516324 -0.4565526727 C3 -0.1393062000 2 N1_1 N 0.0404500807 0.3940498366 -0.4671100501 N 0.6580224000 2 C4_1 C -0.2712747962 0.6270515022 -0.4828599062 C3 -0.0094750000 2 C6_1 C -0.4457324325 0.9136063874 -0.4715120253 C3 -0.1201610000 2 H7_1 H -0.3150547045 0.9584137246 -0.4466364137 H 0.1201610000 0 O0_1 O 0.1795163634 0.3354461515 -0.4538569084 O1 -0.3770620000 2 O1_1 O 0.0480838120 0.3009201053 -0.4796630370 O1 -0.3770620000 2 C5_1 C -0.4327107691 0.7958547567 -0.4848304656 C3 -0.1201610000 2 H4_1 H -0.2508798837 0.5335709144 -0.4929129616 H 0.1201610000 0 H6_1 H -0.5745913798 1.0469300691 -0.4727760623 H 0.1201610000 0 H5_1 H -0.5492186611 0.8353349286 -0.4965795871 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_528 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 79.4995490716 _cell_length_b 3.8877579351 _cell_length_c 15.3482059874 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.5644323935 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5448464049 0.9460447429 0.0638127860 S2 -0.0456008000 3 C8_0 C 0.5497495350 1.0580453189 -0.0450228265 C3 0.4517458000 2 C11_0 C 0.5240222410 1.0853146289 0.0657609601 C3 0.0995224000 2 N0_0 N 0.5647634379 1.0067772063 -0.0965760923 N -0.5066723000 2 C9_0 C 0.5356146430 1.2053746552 -0.0778968603 C3 -0.4854364000 2 C1_0 C 0.5120528089 1.0591432213 0.1474643079 C4 -0.1639421000 3 C10_0 C 0.5211317546 1.2155834990 -0.0140064455 C3 -0.1193350000 2 C2_0 C 0.5797306026 0.8612146729 -0.0792439654 C3 0.4659746000 2 H0_0 H 0.5650498143 1.0704238295 -0.1624056580 H 0.3325750000 0 C0_0 C 0.5360823013 1.3309022585 -0.1641547524 C2 0.5043514000 1 H1_0 H 0.5099517552 0.7910004656 0.1684858019 H 0.0677642000 0 H2_0 H 0.4998000940 1.1712403345 0.1363592097 H 0.0677642000 0 H3_0 H 0.5170161017 1.1961900452 0.2017348320 H 0.0677642000 0 H8_0 H 0.5089595938 1.3164720352 -0.0277673127 H 0.1201610000 0 C3_0 C 0.5929227018 0.8006893316 -0.1493853757 C3 -0.3694294000 2 C7_0 C 0.5830892191 0.7642106923 0.0058106640 C3 -0.1393062000 2 N2_0 N 0.5367667322 1.4389883241 -0.2357572825 N -0.4826460000 1 N1_0 N 0.5915375330 0.9006653722 -0.2383082743 N 0.6580224000 2 C4_0 C 0.6081508522 0.6420228577 -0.1330438033 C3 -0.0094750000 2 C6_0 C 0.5981868956 0.6085104181 0.0203198496 C3 -0.1201610000 2 H7_0 H 0.5739403421 0.8178471979 0.0622854940 H 0.1201610000 0 O0_0 O 0.5784684622 1.0602661473 -0.2564817568 O1 -0.3770620000 2 O1_0 O 0.6033639965 0.8321202744 -0.2962315221 O1 -0.3770620000 2 C5_0 C 0.6108101745 0.5430438305 -0.0493066153 C3 -0.1201610000 2 H4_0 H 0.6177384238 0.6020985274 -0.1883993919 H 0.1201610000 0 H6_0 H 0.6001409098 0.5373828937 0.0871241984 H 0.1201610000 0 H5_0 H 0.6225865244 0.4164754787 -0.0381196615 H 0.1201610000 0 H4_1 H 0.6323476230 0.9768157618 0.0626699062 H 0.1201610000 0 C4_1 C 0.6422839396 0.8485194259 0.0935268452 C3 -0.0094750000 2 C3_1 C 0.6570019382 0.7476337444 0.0401851940 C3 -0.3694294000 2 C5_1 C 0.6406455939 0.7897482685 0.1827150358 C3 -0.1201610000 2 N1_1 N 0.6579280650 0.8368735033 -0.0509219833 N 0.6580224000 2 C2_1 C 0.6705195302 0.5745296890 0.0771266587 C3 0.4659746000 2 C6_1 C 0.6539385854 0.6301368977 0.2201839136 C3 -0.1201610000 2 H5_1 H 0.6292183791 0.8733707094 0.2227328569 H 0.1201610000 0 O0_1 O 0.6705639489 0.7399060487 -0.1030006020 O1 -0.3770620000 2 O1_1 O 0.6463146495 1.0104453759 -0.0774641703 O1 -0.3770620000 2 N0_1 N 0.6846028365 0.4691829682 0.0239273192 N -0.5066723000 2 C7_1 C 0.6684337712 0.5243924200 0.1688589450 C3 -0.1393062000 2 H6_1 H 0.6530974361 0.5895754513 0.2907195345 H 0.1201610000 0 C8_1 C 0.6995187589 0.3234893397 0.0425107075 C3 0.4517458000 2 H0_1 H 0.6837727154 0.5353227679 -0.0409535828 H 0.3325750000 0 H7_1 H 0.6782715506 0.3996362622 0.2012190590 H 0.1201610000 0 S0_1 S 0.7043013505 0.1758548007 0.1428787782 S2 -0.0456008000 3 C9_1 C 0.7135221308 0.2820976473 -0.0208969151 C3 -0.4854364000 2 C11_1 C 0.7248437459 0.0632263030 0.1020285325 C3 0.0995224000 2 C0_1 C 0.7139633353 0.4085387721 -0.1069696383 C2 0.5043514000 1 C10_1 C 0.7276887525 0.1315146292 0.0141488494 C3 -0.1193350000 2 C1_1 C 0.7368005004 -0.0750717725 0.1615475087 C4 -0.1639421000 3 N2_1 N 0.7145952713 0.5256786145 -0.1775556491 N -0.4826460000 1 H8_1 H 0.7396467708 0.0796852655 -0.0253383359 H 0.1201610000 0 H1_1 H 0.7486209758 -0.1551014372 0.1231115805 H 0.0677642000 0 H2_1 H 0.7398775499 0.1207271886 0.2090314236 H 0.0677642000 0 H3_1 H 0.7314008738 -0.2945694421 0.2000448887 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 7.1896209798 _cell_length_b 3.9631065343 _cell_length_c 83.2596362770 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.5465579509 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0344092110 0.7228467964 0.5800261140 S2 -0.0456008000 3 C8_0 C 0.2517685603 0.5624532109 0.5750543801 C3 0.4517458000 2 C11_0 C 0.0523868238 0.6107407016 0.6001198122 C3 0.0995224000 2 N0_0 N 0.3410364566 0.5686293986 0.5603201979 N -0.5066723000 2 C9_0 C 0.3328738196 0.4187756787 0.5886111817 C3 -0.4854364000 2 C1_0 C -0.0972720698 0.6943047466 0.6121799119 C4 -0.1639421000 3 C10_0 C 0.2173571043 0.4503695643 0.6027049690 C3 -0.1193350000 2 C2_0 C 0.2914999817 0.6964057377 0.5457528913 C3 0.4659746000 2 H0_0 H 0.4728599043 0.4617235301 0.5596283831 H 0.3325750000 0 C0_0 C 0.5074819569 0.2584868396 0.5880461941 C2 0.5043514000 1 H1_0 H -0.1308400902 0.9642422197 0.6119635468 H 0.0677642000 0 H2_0 H -0.0504571903 0.6288786355 0.6242406033 H 0.0677642000 0 H3_0 H -0.2270782602 0.5584951329 0.6098131788 H 0.0677642000 0 H8_0 H 0.2565836137 0.3554325112 0.6143880284 H 0.1201610000 0 C3_0 C 0.4169779095 0.6671775169 0.5321357192 C3 -0.3694294000 2 C7_0 C 0.1199787518 0.8593844963 0.5431469750 C3 -0.1393062000 2 N2_0 N 0.6519496819 0.1215736766 0.5874038773 N -0.4826460000 1 N1_0 N 0.5937768539 0.5010013500 0.5328648570 N 0.6580224000 2 C4_0 C 0.3686192242 0.7959119218 0.5170841726 C3 -0.0094750000 2 C6_0 C 0.0760917112 0.9877052017 0.5282392216 C3 -0.1201610000 2 H7_0 H 0.0184055786 0.8875224212 0.5529538755 H 0.1201610000 0 O0_0 O 0.6935013035 0.4781605195 0.5204185263 O1 -0.3770620000 2 O1_0 O 0.6455783345 0.3766020397 0.5460681648 O1 -0.3770620000 2 C5_0 C 0.2007099797 0.9570493447 0.5150440220 C3 -0.1201610000 2 H4_0 H 0.4672965560 0.7620497402 0.5071262015 H 0.1201610000 0 H6_0 H -0.0567491046 1.1162758715 0.5269174800 H 0.1201610000 0 H5_0 H 0.1669971092 1.0595675916 0.5033410108 H 0.1201610000 0 H1_1 H 0.4486411937 0.9330158603 0.6264809279 H 0.0677642000 0 C1_1 C 0.3954539437 0.8656749767 0.6385400818 C4 -0.1639421000 3 C11_1 C 0.5387982662 0.9474672333 0.6505593895 C3 0.0995224000 2 H2_1 H 0.3618956124 0.5956704581 0.6386756091 H 0.0677642000 0 H3_1 H 0.2643570931 1.0010033353 0.6410121695 H 0.0677642000 0 S0_1 S 0.5110154432 0.8307043253 0.6706139201 S2 -0.0456008000 3 C10_1 C 0.7048078958 1.1092882057 0.6479409826 C3 -0.1193350000 2 C8_1 C 0.7258855327 0.9903699130 0.6755045069 C3 0.4517458000 2 C9_1 C 0.8133358175 1.1380704076 0.6619697226 C3 -0.4854364000 2 H8_1 H 0.7496112577 1.2072014805 0.6362795400 H 0.1201610000 0 N0_1 N 0.8091184913 0.9782133416 0.6901150928 N -0.5066723000 2 C0_1 C 0.9874478669 1.2989153665 0.6625303579 C2 0.5043514000 1 C2_1 C 0.7538394687 0.8447433867 0.7046378737 C3 0.4659746000 2 H0_1 H 0.9417965782 1.0806011534 0.6906594366 H 0.3325750000 0 N2_1 N 1.1313725412 1.4362749385 0.6632177348 N -0.4826460000 1 C3_1 C 0.8760113802 0.8613032969 0.7179977547 C3 -0.3694294000 2 C7_1 C 0.5794385833 0.6878405942 0.7074265419 C3 -0.1393062000 2 N1_1 N 1.0540901477 1.0238745574 0.7170618414 N 0.6580224000 2 C4_1 C 0.8228553639 0.7231734144 0.7329678628 C3 -0.0094750000 2 C6_1 C 0.5300597358 0.5523195464 0.7222620317 C3 -0.1201610000 2 H7_1 H 0.4798627886 0.6716768489 0.6978434899 H 0.1201610000 0 O0_1 O 1.1109810335 1.1534532201 0.7038897485 O1 -0.3770620000 2 O1_1 O 1.1500711526 1.0391583840 0.7293206563 O1 -0.3770620000 2 C5_1 C 0.6521428689 0.5682754714 0.7351582716 C3 -0.1201610000 2 H4_1 H 0.9194812129 0.7410801980 0.7427567287 H 0.1201610000 0 H6_1 H 0.3950448578 0.4295300609 0.7237706837 H 0.1201610000 0 H5_1 H 0.6141144048 0.4597162559 0.7467917528 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_530 _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 23.3275341873 _cell_length_b 7.1505276950 _cell_length_c 28.4840012988 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1233715863 0.8032553532 0.4007833733 S2 -0.0456008000 3 C8_0 C -0.1364414529 0.7560920188 0.3425043561 C3 0.4517458000 2 C11_0 C -0.0506867319 0.8392534313 0.3915432615 C3 0.0995224000 2 N0_0 N -0.1884539332 0.7135695999 0.3227582571 N -0.5066723000 2 C9_0 C -0.0850076645 0.7633785633 0.3168145987 C3 -0.4854364000 2 C1_0 C -0.0131272227 0.8959576851 0.4315713081 C4 -0.1639421000 3 C10_0 C -0.0367196237 0.8109838498 0.3453820689 C3 -0.1193350000 2 C2_0 C -0.2434457662 0.7343053395 0.3390655472 C3 0.4659746000 2 H0_0 H -0.1881819997 0.6605534127 0.2888778300 H 0.3325750000 0 C0_0 C -0.0820424504 0.7307547736 0.2680748363 C2 0.5043514000 1 H1_0 H -0.0317171031 1.0134294531 0.4513117105 H 0.0677642000 0 H2_0 H 0.0286227861 0.9415188781 0.4180492900 H 0.0677642000 0 H3_0 H -0.0062510226 0.7803323353 0.4564222517 H 0.0677642000 0 H8_0 H 0.0065575884 0.8216710759 0.3312856953 H 0.1201610000 0 C3_0 C -0.2910992137 0.6869684832 0.3094548802 C3 -0.3694294000 2 C7_0 C -0.2567033584 0.8044604170 0.3841732388 C3 -0.1393062000 2 N2_0 N -0.0794279133 0.7027625855 0.2275890609 N -0.4826460000 1 N1_0 N -0.2842005626 0.6103731076 0.2632911554 N 0.6580224000 2 C4_0 C -0.3478179928 0.7113491135 0.3250523106 C3 -0.0094750000 2 C6_0 C -0.3128134170 0.8244739863 0.3990301945 C3 -0.1201610000 2 H7_0 H -0.2228089973 0.8461650362 0.4081992507 H 0.1201610000 0 O0_0 O -0.2339947509 0.5768289063 0.2480913208 O1 -0.3770620000 2 O1_0 O -0.3272951746 0.5748707855 0.2391083973 O1 -0.3770620000 2 C5_0 C -0.3588845716 0.7779547744 0.3695836483 C3 -0.1201610000 2 H4_0 H -0.3820232960 0.6734132021 0.3009508719 H 0.1201610000 0 H6_0 H -0.3209637715 0.8790376513 0.4340484002 H 0.1201610000 0 H5_0 H -0.4026602730 0.7936453596 0.3821414167 H 0.1201610000 0 O1_1 O -0.1758669352 1.0152460477 0.4865226427 O1 -0.3770620000 2 N1_1 N -0.2190696336 1.0669701369 0.5086435249 N 0.6580224000 2 O0_1 O -0.2687053063 1.0595521987 0.4903489830 O1 -0.3770620000 2 C3_1 C -0.2129446909 1.1347030520 0.5556958771 C3 -0.3694294000 2 C2_1 C -0.2611658151 1.1765341271 0.5851932905 C3 0.4659746000 2 C4_1 C -0.1565369011 1.1515527031 0.5726023546 C3 -0.0094750000 2 N0_1 N -0.3158148042 1.1551230821 0.5682105058 N -0.5066723000 2 C7_1 C -0.2487696431 1.2366195190 0.6313265735 C3 -0.1393062000 2 C5_1 C -0.1462992537 1.2077766549 0.6181488096 C3 -0.1201610000 2 H4_1 H -0.1219566917 1.1187869020 0.5483574112 H 0.1201610000 0 C8_1 C -0.3681422919 1.1580516068 0.5899596636 C3 0.4517458000 2 H0_1 H -0.3152666436 1.1161754819 0.5331119799 H 0.3325750000 0 C6_1 C -0.1929647192 1.2501919676 0.6474019799 C3 -0.1201610000 2 H7_1 H -0.2831761612 1.2754723569 0.6551494278 H 0.1201610000 0 H5_1 H -0.1028311341 1.2220497350 0.6315452904 H 0.1201610000 0 S0_1 S -0.3818520585 1.2150055905 0.6476841403 S2 -0.0456008000 3 C9_1 C -0.4192409473 1.1052709733 0.5673429448 C3 -0.4854364000 2 H6_1 H -0.1854952767 1.2960250692 0.6832869727 H 0.1201610000 0 C11_1 C -0.4546291012 1.1677249588 0.6424556227 C3 0.0995224000 2 C0_1 C -0.4205727056 1.0366641336 0.5209881306 C2 0.5043514000 1 C10_1 C -0.4679466552 1.1118076646 0.5978262363 C3 -0.1193350000 2 C1_1 C -0.4921693409 1.1861485809 0.6845685008 C4 -0.1639421000 3 N2_1 N -0.4211045112 0.9753848662 0.4827958876 N -0.4826460000 1 H8_1 H -0.5108182700 1.0736441931 0.5861245981 H 0.1201610000 0 H1_1 H -0.4957523246 1.3319438532 0.6965641745 H 0.0677642000 0 H2_1 H -0.4754494524 1.1015087405 0.7137000596 H 0.0677642000 0 H3_1 H -0.5352370108 1.1345314273 0.6762953144 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_531 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8816080430 _cell_length_b 19.9284318707 _cell_length_c 15.6320217693 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.7283981534 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1549119131 0.2194027201 0.0819983203 S2 -0.0456008000 3 C8_0 C -0.2245737197 0.2347200394 0.1863282805 C3 0.4517458000 2 C11_0 C -0.0686303340 0.1349023231 0.1025527185 C3 0.0995224000 2 N0_0 N -0.3158972111 0.2947367770 0.2192007465 N -0.5066723000 2 C9_0 C -0.1840254145 0.1751252089 0.2350474962 C3 -0.4854364000 2 C1_0 C 0.0158649530 0.0900249569 0.0330720468 C4 -0.1639421000 3 C10_0 C -0.0962919017 0.1192392378 0.1861848779 C3 -0.1193350000 2 C2_0 C -0.3232539083 0.3587079181 0.1870533011 C3 0.4659746000 2 H0_0 H -0.3811792489 0.2937646862 0.2805368020 H 0.3325750000 0 C0_0 C -0.2261623821 0.1705839868 0.3225562428 C2 0.5043514000 1 H1_0 H -0.2240984930 0.0691834977 -0.0066070786 H 0.0677642000 0 H2_0 H 0.1775986977 0.0479530872 0.0627403606 H 0.0677642000 0 H3_0 H 0.1586409152 0.1162378788 -0.0112505729 H 0.0677642000 0 H8_0 H -0.0550726267 0.0688378997 0.2125968736 H 0.1201610000 0 C3_0 C -0.4181767422 0.4140396954 0.2367707977 C3 -0.3694294000 2 C7_0 C -0.2392611673 0.3744429792 0.1051170505 C3 -0.1393062000 2 N2_0 N -0.2619961130 0.1652624658 0.3950211871 N -0.4826460000 1 N1_0 N -0.5284133153 0.4055420216 0.3185692974 N 0.6580224000 2 C4_0 C -0.4118994097 0.4801748825 0.2058990891 C3 -0.0094750000 2 C6_0 C -0.2349727527 0.4399481925 0.0763258896 C3 -0.1201610000 2 H7_0 H -0.1769204667 0.3352857364 0.0620878177 H 0.1201610000 0 O0_0 O -0.5331429991 0.3471500729 0.3507260768 O1 -0.3770620000 2 O1_0 O -0.6214614929 0.4556314950 0.3565871781 O1 -0.3770620000 2 C5_0 C -0.3171099152 0.4938671789 0.1268986887 C3 -0.1201610000 2 H4_0 H -0.4845555613 0.5199446738 0.2466262327 H 0.1201610000 0 H6_0 H -0.1663958785 0.4486293689 0.0127579418 H 0.1201610000 0 H5_0 H -0.3106029517 0.5455315696 0.1044381445 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_532 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9603952361 _cell_length_b 15.4981880783 _cell_length_c 19.1867628099 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.7699382171 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3167226214 0.8548692043 -0.1594516684 S2 -0.0456008000 3 C8_0 C -0.3746905618 0.9589853218 -0.1890657718 C3 0.4517458000 2 C11_0 C -0.5233177010 0.8759203716 -0.0795593925 C3 0.0995224000 2 N0_0 N -0.2608418178 0.9943048334 -0.2511227706 N -0.5066723000 2 C9_0 C -0.5571207361 1.0075415798 -0.1385456988 C3 -0.4854364000 2 C1_0 C -0.5667504663 0.8074486696 -0.0254161697 C4 -0.1639421000 3 C10_0 C -0.6367832317 0.9592220643 -0.0768248466 C3 -0.1193350000 2 C2_0 C -0.0768197759 0.9608171776 -0.3066500608 C3 0.4659746000 2 H0_0 H -0.3056680073 1.0597201997 -0.2579334681 H 0.3325750000 0 C0_0 C -0.6572714698 1.0934189734 -0.1497984937 C2 0.5043514000 1 H1_0 H -0.7043463618 0.7516573360 -0.0454498488 H 0.0677642000 0 H2_0 H -0.7112646776 0.8336814709 0.0197591334 H 0.0677642000 0 H3_0 H -0.3235079531 0.7839823157 -0.0073442711 H 0.0677642000 0 H8_0 H -0.7755511103 0.9861666545 -0.0319562715 H 0.1201610000 0 C3_0 C 0.0335576370 1.0160251695 -0.3630787479 C3 -0.3694294000 2 C7_0 C 0.0135053532 0.8728559282 -0.3121268027 C3 -0.1393062000 2 N2_0 N -0.7446482188 1.1642615061 -0.1605848663 N -0.4826460000 1 N1_0 N -0.0367295875 1.1068439090 -0.3643270589 N 0.6580224000 2 C4_0 C 0.2176582749 0.9824663298 -0.4209977276 C3 -0.0094750000 2 C6_0 C 0.1984032834 0.8414728606 -0.3693212755 C3 -0.1201610000 2 H7_0 H -0.0686216295 0.8271404998 -0.2719832393 H 0.1201610000 0 O0_0 O -0.2253818011 1.1398017918 -0.3166767399 O1 -0.3770620000 2 O1_0 O 0.0891786686 1.1516726949 -0.4127898376 O1 -0.3770620000 2 C5_0 C 0.3003265060 0.8960374225 -0.4246766908 C3 -0.1201610000 2 H4_0 H 0.2889718334 1.0272759850 -0.4625419263 H 0.1201610000 0 H6_0 H 0.2618306379 0.7731356053 -0.3705257348 H 0.1201610000 0 H5_0 H 0.4433483201 0.8706343630 -0.4697442330 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_533 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6922522362 _cell_length_b 41.0816051451 _cell_length_c 8.5462917619 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.2767878643 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6416198921 0.9026778428 0.5258003561 S2 -0.0456008000 3 C8_0 C -0.7020281605 0.9118824927 0.7426385527 C3 0.4517458000 2 C11_0 C -0.6246371003 0.9433609501 0.4647745828 C3 0.0995224000 2 N0_0 N -0.7259884620 0.8901679731 0.8730915146 N -0.5066723000 2 C9_0 C -0.7154988255 0.9457703028 0.7668638812 C3 -0.4854364000 2 C1_0 C -0.5681886634 0.9523668001 0.2784235656 C4 -0.1639421000 3 C10_0 C -0.6694683167 0.9630972012 0.6073383540 C3 -0.1193350000 2 C2_0 C -0.7312560628 0.8568195712 0.8785468220 C3 0.4659746000 2 H0_0 H -0.7393135059 0.8997976037 0.9902011270 H 0.3325750000 0 C0_0 C -0.7723946248 0.9613526609 0.9302935579 C2 0.5043514000 1 H1_0 H -0.4449751279 0.9375107427 0.1850210083 H 0.0677642000 0 H2_0 H -0.5234586636 0.9780152982 0.2555574950 H 0.0677642000 0 H3_0 H -0.6902542879 0.9492365619 0.2469371419 H 0.0677642000 0 H8_0 H -0.6708653654 0.9895347647 0.6008769844 H 0.1201610000 0 C3_0 C -0.7445895002 0.8397971412 1.0306357951 C3 -0.3694294000 2 C7_0 C -0.7263940611 0.8374096427 0.7398914714 C3 -0.1393062000 2 N2_0 N -0.8222482259 0.9749956758 1.0647971348 N -0.4826460000 1 N1_0 N -0.7477631219 0.8562474104 1.1799517924 N 0.6580224000 2 C4_0 C -0.7556260990 0.8056380512 1.0401088346 C3 -0.0094750000 2 C6_0 C -0.7356535686 0.8037688236 0.7516333590 C3 -0.1201610000 2 H7_0 H -0.7215717575 0.8488046583 0.6230632931 H 0.1201610000 0 O0_0 O -0.7560514950 0.8401131621 1.3065287447 O1 -0.3770620000 2 O1_0 O -0.7399671730 0.8871179585 1.1797208511 O1 -0.3770620000 2 C5_0 C -0.7510485556 0.7875364478 0.9020734807 C3 -0.1201610000 2 H4_0 H -0.7719630029 0.7942068462 1.1609167211 H 0.1201610000 0 H6_0 H -0.7345998517 0.7899184860 0.6423335966 H 0.1201610000 0 H5_0 H -0.7645304070 0.7611365073 0.9116494101 H 0.1201610000 0 N1_1 N -0.1597315673 0.8979692067 0.3419774013 N 0.6580224000 2 O0_1 O -0.1484460340 0.9140805301 0.2141202751 O1 -0.3770620000 2 O1_1 O -0.1686727422 0.8670866340 0.3426364963 O1 -0.3770620000 2 C3_1 C -0.1651295081 0.9144387605 0.4918737486 C3 -0.3694294000 2 C2_1 C -0.1805570234 0.8974946139 0.6448396495 C3 0.4659746000 2 C4_1 C -0.1553951033 0.9486167013 0.4831739297 C3 -0.0094750000 2 N0_1 N -0.1857557116 0.8641909880 0.6504305870 N -0.5066723000 2 C7_1 C -0.1880309482 0.9168175711 0.7847217621 C3 -0.1393062000 2 C5_1 C -0.1649912335 0.9666058087 0.6233936033 C3 -0.1201610000 2 H4_1 H -0.1369462623 0.9600435294 0.3615741776 H 0.1201610000 0 C8_1 C -0.2097940731 0.8425733300 0.7811620165 C3 0.4517458000 2 H0_1 H -0.1720093753 0.8545071268 0.5332408192 H 0.3325750000 0 C6_1 C -0.1815611854 0.9504368336 0.7744420900 C3 -0.1201610000 2 H7_1 H -0.1938772836 0.9053219088 0.9017190592 H 0.1201610000 0 H5_1 H -0.1575629569 0.9930400165 0.6175203319 H 0.1201610000 0 S0_1 S -0.2700465484 0.8514652146 0.9982203857 S2 -0.0456008000 3 C9_1 C -0.1952306100 0.8087289025 0.7556439242 C3 -0.4854364000 2 H6_1 H -0.1861805893 0.9647083649 0.8837858861 H 0.1201610000 0 C11_1 C -0.2851091963 0.8106378349 1.0568271839 C3 0.0995224000 2 C0_1 C -0.1322642429 0.7937716678 0.5900709181 C2 0.5043514000 1 C10_1 C -0.2406360433 0.7910771662 0.9138141676 C3 -0.1193350000 2 C1_1 C -0.3367079880 0.8009520379 1.2412637696 C4 -0.1639421000 3 N2_1 N -0.0747750497 0.7808943857 0.4525230733 N -0.4826460000 1 H8_1 H -0.2332869737 0.7646653635 0.9184769283 H 0.1201610000 0 H1_1 H -0.3804086627 0.7752240198 1.2604139552 H 0.0677642000 0 H2_1 H -0.4589061228 0.8155077304 1.3384557352 H 0.0677642000 0 H3_1 H -0.2119602610 0.8036999324 1.2693910260 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_534 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2703441710 _cell_length_b 3.9483687314 _cell_length_c 81.7613563944 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.6534827193 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0014395234 0.6485500391 0.0808449262 S2 -0.0456008000 3 C8_0 C 0.2126972345 0.7978876434 0.0757334945 C3 0.4517458000 2 C11_0 C 0.0247907707 0.7832949762 0.1010086402 C3 0.0995224000 2 N0_0 N 0.2952873069 0.7685576661 0.0609478204 N -0.5066723000 2 C9_0 C 0.2992575446 0.9560061127 0.0892833205 C3 -0.4854364000 2 C1_0 C -0.1223693856 0.7220072667 0.1129682210 C4 -0.1639421000 3 C10_0 C 0.1903481133 0.9427513712 0.1035222415 C3 -0.1193350000 2 C2_0 C 0.2378575250 0.6251408161 0.0464174207 C3 0.4659746000 2 H0_0 H 0.4275306300 0.8653475477 0.0602027266 H 0.3325750000 0 C0_0 C 0.4714172298 1.1169702225 0.0884751183 C2 0.5043514000 1 H1_0 H -0.2525439047 0.8378013273 0.1087302513 H 0.0677642000 0 H2_0 H -0.0809612888 0.8325021530 0.1248206041 H 0.0677642000 0 H3_0 H -0.1483087754 0.4505987448 0.1146803644 H 0.0677642000 0 H8_0 H 0.2335363715 1.0541214073 0.1151799315 H 0.1201610000 0 C3_0 C 0.3569445378 0.6268404522 0.0327110767 C3 -0.3694294000 2 C7_0 C 0.0634269085 0.4719811702 0.0439663796 C3 -0.1393062000 2 N2_0 N 0.6133067160 1.2556719885 0.0875769170 N -0.4826460000 1 N1_0 N 0.5343382660 0.7867999427 0.0331780616 N 0.6580224000 2 C4_0 C 0.3007906429 0.4772059333 0.0178038098 C3 -0.0094750000 2 C6_0 C 0.0110940203 0.3248048294 0.0291779474 C3 -0.1201610000 2 H7_0 H -0.0341422197 0.4679882222 0.0537882494 H 0.1201610000 0 O0_0 O 0.6265492234 0.7933946412 0.0205524370 O1 -0.3770620000 2 O1_0 O 0.5937622373 0.9232083734 0.0463554068 O1 -0.3770620000 2 C5_0 C 0.1305750153 0.3251418547 0.0159867196 C3 -0.1201610000 2 H4_0 H 0.3942072903 0.4836075624 0.0076989974 H 0.1201610000 0 H6_0 H -0.1240097591 0.2061494658 0.0279490128 H 0.1201610000 0 H5_0 H 0.0908532198 0.2097715341 0.0043349149 H 0.1201610000 0 H4_1 H 0.2193945302 0.5066777859 0.1335513029 H 0.1201610000 0 C4_1 C 0.3244326235 0.5121314549 0.1432905143 C3 -0.0094750000 2 C3_1 C 0.2816583951 0.3656067240 0.1583840451 C3 -0.3694294000 2 C5_1 C 0.4940213536 0.6592168545 0.1410243488 C3 -0.1201610000 2 N1_1 N 0.1041119565 0.2093496454 0.1593029610 N 0.6580224000 2 C2_1 C 0.4131626444 0.3668575895 0.1718171624 C3 0.4659746000 2 C6_1 C 0.6247553493 0.6615968001 0.1540237952 C3 -0.1201610000 2 H5_1 H 0.5256021282 0.7720123631 0.1292881008 H 0.1201610000 0 O0_1 O -0.0002179988 0.2071813052 0.1469228703 O1 -0.3770620000 2 O1_1 O 0.0566534361 0.0720770068 0.1725676540 O1 -0.3770620000 2 N0_1 N 0.3682731334 0.2248670386 0.1864567462 N -0.5066723000 2 C7_1 C 0.5854656390 0.5185676074 0.1689832910 C3 -0.1393062000 2 H6_1 H 0.7586400701 0.7796684717 0.1524997885 H 0.1201610000 0 C8_1 C 0.4625904845 0.1969128660 0.2011418431 C3 0.4517458000 2 H0_1 H 0.2351978922 0.1289402406 0.1859455527 H 0.3325750000 0 H7_1 H 0.6915945744 0.5238981636 0.1786236059 H 0.1201610000 0 S0_1 S 0.6806765205 0.3457739240 0.2060429152 S2 -0.0456008000 3 C9_1 C 0.3860114446 0.0397339343 0.2147727613 C3 -0.4854364000 2 C11_1 C 0.6692260385 0.2115373331 0.2262372977 C3 0.0995224000 2 C0_1 C 0.2133999776 -0.1215612522 0.2140056608 C2 0.5043514000 1 C10_1 C 0.5053877103 0.0533115486 0.2289202599 C3 -0.1193350000 2 C1_1 C 0.8240799041 0.2753667112 0.2381687734 C4 -0.1639421000 3 N2_1 N 0.0710293277 -0.2604981616 0.2130438640 N -0.4826460000 1 H8_1 H 0.4707001863 -0.0554024515 0.2406566864 H 0.1201610000 0 H1_1 H 0.8425532509 0.5472329128 0.2405438203 H 0.0677642000 0 H2_1 H 0.9546194559 0.1798185714 0.2336074146 H 0.0677642000 0 H3_1 H 0.7966734384 0.1484803721 0.2497974470 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_535 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7160393673 _cell_length_b 11.5818634014 _cell_length_c 14.0577475783 _cell_angle_alpha 103.5100010629 _cell_angle_beta 94.1697368898 _cell_angle_gamma 78.3230881467 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8084104404 0.8255199695 0.3973952929 S2 -0.0456008000 3 C8_0 C 0.5870478505 0.8634536758 0.3663646143 C3 0.4517458000 2 C11_0 C 0.8047447585 0.6718702330 0.3743351529 C3 0.0995224000 2 N0_0 N 0.4897234223 0.9770924788 0.3697164099 N -0.5066723000 2 C9_0 C 0.5148077621 0.7582261655 0.3367701363 C3 -0.4854364000 2 C1_0 C 0.9672677319 0.5841855537 0.3921743994 C4 -0.1639421000 3 C10_0 C 0.6401770772 0.6505574335 0.3418749485 C3 -0.1193350000 2 C2_0 C 0.5352989652 1.0886132582 0.3902576929 C3 0.4659746000 2 H0_0 H 0.3561058634 0.9830564261 0.3515273111 H 0.3325750000 0 C0_0 C 0.3375656855 0.7604493936 0.3040677579 C2 0.5043514000 1 H1_0 H 0.9511800345 0.4916999892 0.3574618660 H 0.0677642000 0 H2_0 H 0.9928627736 0.5895021095 0.4710123186 H 0.0677642000 0 H3_0 H 1.0850313142 0.6011293880 0.3622284663 H 0.0677642000 0 H8_0 H 0.6070686254 0.5608979330 0.3194177219 H 0.1201610000 0 C3_0 C 0.4037348708 1.1941339303 0.3845753766 C3 -0.3694294000 2 C7_0 C 0.7094622681 1.1073552886 0.4161859049 C3 -0.1393062000 2 N2_0 N 0.1899706708 0.7629816474 0.2768638678 N -0.4826460000 1 N1_0 N 0.2222930345 1.1884252561 0.3586468861 N 0.6580224000 2 C4_0 C 0.4486632160 1.3091364465 0.4033517923 C3 -0.0094750000 2 C6_0 C 0.7503965550 1.2215717819 0.4348048349 C3 -0.1201610000 2 H7_0 H 0.8158605716 1.0310879840 0.4201053358 H 0.1201610000 0 O0_0 O 0.1173161057 1.2814336561 0.3462358284 O1 -0.3770620000 2 O1_0 O 0.1702662165 1.0893974305 0.3498636778 O1 -0.3770620000 2 C5_0 C 0.6203686226 1.3237504809 0.4287426434 C3 -0.1201610000 2 H4_0 H 0.3441799876 1.3853097705 0.3961909777 H 0.1201610000 0 H6_0 H 0.8874331485 1.2305262594 0.4520709854 H 0.1201610000 0 H5_0 H 0.6541499959 1.4131645989 0.4425561365 H 0.1201610000 0 H8_1 H 0.9816998566 0.6334989514 0.1822321853 H 0.1201610000 0 C10_1 C 0.9626195525 0.5436886031 0.1437204145 C3 -0.1193350000 2 C9_1 C 1.0978860032 0.4381260133 0.1385826168 C3 -0.4854364000 2 C11_1 C 0.8095340174 0.5202865637 0.0944832617 C3 0.0995224000 2 C0_1 C 1.2704359883 0.4374807668 0.1793589470 C2 0.5043514000 1 C8_1 C 1.0449378511 0.3328578352 0.0843357781 C3 0.4517458000 2 S0_1 S 0.8286781448 0.3667788411 0.0420395885 S2 -0.0456008000 3 C1_1 C 0.6425474785 0.6072672591 0.0828357621 C4 -0.1639421000 3 N2_1 N 1.4153953656 0.4355873090 0.2112300100 N -0.4826460000 1 N0_1 N 1.1479881111 0.2191738311 0.0745844207 N -0.5066723000 2 H1_1 H 0.5312403738 0.5886052255 0.1176566672 H 0.0677642000 0 H2_1 H 0.6050836366 0.6042470534 0.0054655863 H 0.0677642000 0 H3_1 H 0.6591949388 0.6997372002 0.1172497087 H 0.0677642000 0 C2_1 C 1.1568828739 0.1196164097 -0.0014899330 C3 0.4659746000 2 H0_1 H 1.2342525356 0.2023483867 0.1316279363 H 0.3325750000 0 C3_1 C 1.2613619252 0.0053076519 0.0077029862 C3 -0.3694294000 2 C7_1 C 1.0672234936 0.1241992334 -0.0921245389 C3 -0.1393062000 2 N1_1 N 1.3535004502 -0.0124501725 0.0971280710 N 0.6580224000 2 C4_1 C 1.2749299526 -0.0961000509 -0.0711318563 C3 -0.0094750000 2 C6_1 C 1.0814985350 0.0231485863 -0.1685418479 C3 -0.1201610000 2 H7_1 H 0.9866146799 0.2089946634 -0.1030131759 H 0.1201610000 0 O0_1 O 1.3634518571 0.0789483006 0.1659680548 O1 -0.3770620000 2 O1_1 O 1.4213786072 -0.1167055580 0.1056606723 O1 -0.3770620000 2 C5_1 C 1.1856707566 -0.0882358198 -0.1587989443 C3 -0.1201610000 2 H4_1 H 1.3583609787 -0.1801148710 -0.0608016014 H 0.1201610000 0 H6_1 H 1.0103652823 0.0312759016 -0.2371314326 H 0.1201610000 0 H5_1 H 1.1965503439 -0.1670801771 -0.2195525009 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_536 _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 15.8934414923 _cell_length_b 3.9054124343 _cell_length_c 19.5090813156 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.4834056306 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1896427943 0.8415063267 -0.1747318507 S2 -0.0456008000 3 C8_0 C 0.2990765538 0.8108771799 -0.1937948281 C3 0.4517458000 2 C11_0 C 0.1874677633 0.6520227235 -0.0937408457 C3 0.0995224000 2 N0_0 N 0.3499094219 0.9184896121 -0.2527873977 N -0.5066723000 2 C9_0 C 0.3323022301 0.6534872254 -0.1388733047 C3 -0.4854364000 2 C1_0 C 0.1056923034 0.5948164183 -0.0469016049 C4 -0.1639421000 3 C10_0 C 0.2678077702 0.5660896525 -0.0826491044 C3 -0.1193350000 2 C2_0 C 0.3322351394 1.0843196070 -0.3109223992 C3 0.4659746000 2 H0_0 H 0.4147640994 0.8737213620 -0.2556462793 H 0.3325750000 0 C0_0 C 0.4195634513 0.5859456874 -0.1406522076 C2 0.5043514000 1 H1_0 H 0.0616149079 0.4382396880 -0.0720887980 H 0.0677642000 0 H2_0 H 0.0729265767 0.8364792163 -0.0315528312 H 0.0677642000 0 H3_0 H 0.1184720639 0.4629569953 0.0001654820 H 0.0677642000 0 H8_0 H 0.2810768368 0.4389672917 -0.0358139043 H 0.1201610000 0 C3_0 C 0.4001160366 1.1713210634 -0.3652069099 C3 -0.3694294000 2 C7_0 C 0.2491295925 1.1787939181 -0.3210841905 C3 -0.1393062000 2 N2_0 N 0.4922894408 0.5289046693 -0.1428881051 N -0.4826460000 1 N1_0 N 0.4877137139 1.0935943559 -0.3616501868 N 0.6580224000 2 C4_0 C 0.3830689647 1.3361531250 -0.4256613161 C3 -0.0094750000 2 C6_0 C 0.2337892239 1.3436030181 -0.3808361709 C3 -0.1201610000 2 H7_0 H 0.1951311370 1.1223156197 -0.2816531389 H 0.1201610000 0 O0_0 O 0.5066544181 0.9277236808 -0.3101902953 O1 -0.3770620000 2 O1_0 O 0.5436948548 1.1893694753 -0.4094082041 O1 -0.3770620000 2 C5_0 C 0.3008895491 1.4210862604 -0.4339117613 C3 -0.1201610000 2 H4_0 H 0.4360966667 1.3915306508 -0.4659782587 H 0.1201610000 0 H6_0 H 0.1685887440 1.4137254088 -0.3860087134 H 0.1201610000 0 H5_0 H 0.2888180829 1.5492923996 -0.4810208308 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_537 _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 14.5505875881 _cell_length_b 8.8623871057 _cell_length_c 18.8007790800 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8182607707 0.9414482578 0.2461719363 S2 -0.0456008000 3 C8_0 C -0.7465924427 1.0372811909 0.3041033514 C3 0.4517458000 2 C11_0 C -0.7267239124 0.8619566647 0.1996806869 C3 0.0995224000 2 N0_0 N -0.7722458974 1.1337492451 0.3573018334 N -0.5066723000 2 C9_0 C -0.6542432445 1.0088886089 0.2865931154 C3 -0.4854364000 2 C1_0 C -0.7432641894 0.7623033616 0.1370935132 C4 -0.1639421000 3 C10_0 C -0.6446206298 0.9072766806 0.2279281677 C3 -0.1193350000 2 C2_0 C -0.8549733368 1.1587306576 0.3902520248 C3 0.4659746000 2 H0_0 H -0.7206892631 1.1979085321 0.3805105514 H 0.3325750000 0 C0_0 C -0.5802407464 1.0797952050 0.3216186835 C2 0.5043514000 1 H1_0 H -0.7932010311 0.6726950573 0.1487598382 H 0.0677642000 0 H2_0 H -0.6783016409 0.7086854254 0.1216723749 H 0.0677642000 0 H3_0 H -0.7693893783 0.8272331201 0.0915296527 H 0.0677642000 0 H8_0 H -0.5787667208 0.8669553760 0.2080793773 H 0.1201610000 0 C3_0 C -0.8630831403 1.2750480004 0.4429394288 C3 -0.3694294000 2 C7_0 C -0.9346191146 1.0730678354 0.3761216078 C3 -0.1393062000 2 N2_0 N -0.5193563747 1.1423682605 0.3498902035 N -0.4826460000 1 N1_0 N -0.7871478774 1.3679602475 0.4635695899 N 0.6580224000 2 C4_0 C -0.9468823917 1.3021612829 0.4778147226 C3 -0.0094750000 2 C6_0 C -1.0161691251 1.1003818114 0.4118204930 C3 -0.1201610000 2 H7_0 H -0.9308618936 0.9784583297 0.3394118128 H 0.1201610000 0 O0_0 O -0.8001979405 1.4781197507 0.5035382720 O1 -0.3770620000 2 O1_0 O -0.7073302710 1.3365474158 0.4406599074 O1 -0.3770620000 2 C5_0 C -1.0233460709 1.2160023246 0.4625826176 C3 -0.1201610000 2 H4_0 H -0.9490402361 1.3896253842 0.5183246379 H 0.1201610000 0 H6_0 H -1.0751583704 1.0279692885 0.4012039063 H 0.1201610000 0 H5_0 H -1.0873394911 1.2345532103 0.4911388377 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_538 _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 21.6220125970 _cell_length_b 3.9748028332 _cell_length_c 13.8449579277 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4887270492 0.2210567661 0.3653290040 S2 -0.0456008000 3 C8_0 C 0.4365207747 0.3518791857 0.2785852070 C3 0.4517458000 2 C11_0 C 0.5422244927 0.0847432940 0.2798879043 C3 0.0995224000 2 N0_0 N 0.3806729659 0.5061052397 0.2932849029 N -0.5066723000 2 C9_0 C 0.4601682055 0.2882652921 0.1859056713 C3 -0.4854364000 2 C1_0 C 0.6025816936 -0.0571272973 0.3118689782 C4 -0.1639421000 3 C10_0 C 0.5200742981 0.1365248147 0.1884697670 C3 -0.1193350000 2 C2_0 C 0.3495017047 0.5978216353 0.3753792889 C3 0.4659746000 2 H0_0 H 0.3569843887 0.5847259578 0.2319075380 H 0.3325750000 0 C0_0 C 0.4284797686 0.3858961398 0.1013986220 C2 0.5043514000 1 H1_0 H 0.6286072667 -0.1473637417 0.2490453234 H 0.0677642000 0 H2_0 H 0.5967979062 -0.2665409114 0.3627800120 H 0.0677642000 0 H3_0 H 0.6308938578 0.1331133356 0.3487162810 H 0.0677642000 0 H8_0 H 0.5457418136 0.0698400900 0.1236244825 H 0.1201610000 0 C3_0 C 0.2923873366 0.7805222471 0.3678797926 C3 -0.3694294000 2 C7_0 C 0.3701016959 0.5207897429 0.4696456318 C3 -0.1393062000 2 N2_0 N 0.4016492904 0.4773749564 0.0327084234 N -0.4826460000 1 N1_0 N 0.2683973341 0.8930302851 0.2770338046 N 0.6580224000 2 C4_0 C 0.2580746655 0.8655665735 0.4505335290 C3 -0.0094750000 2 C6_0 C 0.3355687769 0.6083246724 0.5501166078 C3 -0.1201610000 2 H7_0 H 0.4130250926 0.3826428021 0.4795587568 H 0.1201610000 0 O0_0 O 0.2221305429 1.0803129237 0.2757243765 O1 -0.3770620000 2 O1_0 O 0.2950049641 0.8049934009 0.1993192555 O1 -0.3770620000 2 C5_0 C 0.2791250874 0.7794024948 0.5412726532 C3 -0.1201610000 2 H4_0 H 0.2146454514 0.9999150462 0.4414903509 H 0.1201610000 0 H6_0 H 0.3521366809 0.5395914744 0.6218106881 H 0.1201610000 0 H5_0 H 0.2522236414 0.8430010746 0.6049306417 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_539 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.1984360165 _cell_length_b 3.9359445505 _cell_length_c 30.0374368939 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.0382993430 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2075157959 0.7634921901 -0.0326908619 S2 -0.0456008000 3 C8_0 C 0.2178907779 0.5926653688 -0.0832141436 C3 0.4517458000 2 C11_0 C 0.1639165969 0.7350109014 -0.0450723924 C3 0.0995224000 2 N0_0 N 0.2518185775 0.5205415364 -0.0890571439 N -0.5066723000 2 C9_0 C 0.1881973935 0.5232981735 -0.1094731224 C3 -0.4854364000 2 C1_0 C 0.1385483621 0.8353576431 -0.0122700955 C4 -0.1639421000 3 C10_0 C 0.1578880329 0.6069703283 -0.0871334255 C3 -0.1193350000 2 C2_0 C 0.2706114499 0.5547790297 -0.1260737372 C3 0.4659746000 2 H0_0 H 0.2664415019 0.4234636557 -0.0623905758 H 0.3325750000 0 C0_0 C 0.1870560581 0.3618273721 -0.1513931669 C2 0.5043514000 1 H1_0 H 0.1427299735 0.6952931186 0.0192303401 H 0.0677642000 0 H2_0 H 0.1127334139 0.7779069573 -0.0261356655 H 0.0677642000 0 H3_0 H 0.1401149707 1.1074848356 -0.0043923708 H 0.0677642000 0 H8_0 H 0.1322798507 0.5634809222 -0.1016972696 H 0.1201610000 0 C3_0 C 0.3051290637 0.4336297496 -0.1255528318 C3 -0.3694294000 2 C7_0 C 0.2575966856 0.7146227512 -0.1654455005 C3 -0.1393062000 2 N2_0 N 0.1852197624 0.2238108986 -0.1859750781 N -0.4826460000 1 N1_0 N 0.3212172952 0.2682415048 -0.0874730789 N 0.6580224000 2 C4_0 C 0.3247478511 0.4687701171 -0.1631738388 C3 -0.0094750000 2 C6_0 C 0.2773887709 0.7467561816 -0.2020268831 C3 -0.1201610000 2 H7_0 H 0.2318771203 0.8190845784 -0.1667528329 H 0.1201610000 0 O0_0 O 0.3508715754 0.1587240624 -0.0892350325 O1 -0.3770620000 2 O1_0 O 0.3048057089 0.2333983450 -0.0522757984 O1 -0.3770620000 2 C5_0 C 0.3110463949 0.6228127564 -0.2013321728 C3 -0.1201610000 2 H4_0 H 0.3507043804 0.3703883543 -0.1610699742 H 0.1201610000 0 H6_0 H 0.2667181864 0.8749834260 -0.2317951277 H 0.1201610000 0 H5_0 H 0.3258725489 0.6498812866 -0.2307120543 H 0.1201610000 0 H8_1 H 0.1185188741 1.0367812990 -0.1450895306 H 0.1201610000 0 C10_1 C 0.0929614477 0.9997129026 -0.1601612836 C3 -0.1193350000 2 C9_1 C 0.0625725752 1.0879200627 -0.1382506423 C3 -0.4854364000 2 C11_1 C 0.0871144128 0.8749082787 -0.2024157974 C3 0.0995224000 2 C0_1 C 0.0635643158 1.2450231238 -0.0959920642 C2 0.5043514000 1 C8_1 C 0.0330192759 1.0255598822 -0.1650825974 C3 0.4517458000 2 S0_1 S 0.0435441033 0.8551561719 -0.2156421510 S2 -0.0456008000 3 C1_1 C 0.1126907230 0.7683781860 -0.2346361226 C4 -0.1639421000 3 N2_1 N 0.0652341282 1.3785988044 -0.0610934107 N -0.4826460000 1 N0_1 N -0.0009005376 1.0994455780 -0.1593435454 N -0.5066723000 2 H1_1 H 0.1385070895 0.8139086296 -0.2199805556 H 0.0677642000 0 H2_1 H 0.1095475474 0.9098989177 -0.2661226060 H 0.0677642000 0 H3_1 H 0.1102039355 0.4985771892 -0.2432945245 H 0.0677642000 0 C2_1 C -0.0202015165 1.0450547650 -0.1231723666 C3 0.4659746000 2 H0_1 H -0.0154054783 1.2005580902 -0.1858453883 H 0.3325750000 0 C3_1 C -0.0552779450 1.1488507221 -0.1242583504 C3 -0.3694294000 2 C7_1 C -0.0071535317 0.8797518251 -0.0842289626 C3 -0.1393062000 2 N1_1 N -0.0715773842 1.3169126436 -0.1620791211 N 0.6580224000 2 C4_1 C -0.0754728341 1.0902063128 -0.0876673968 C3 -0.0094750000 2 C6_1 C -0.0274751930 0.8253755480 -0.0486072158 C3 -0.1201610000 2 H7_1 H 0.0190704911 0.7888640429 -0.0824415692 H 0.1201610000 0 O0_1 O -0.1021836032 1.3977993945 -0.1613528310 O1 -0.3770620000 2 O1_1 O -0.0543636818 1.3813128666 -0.1958681790 O1 -0.3770620000 2 C5_1 C -0.0617598814 0.9304997747 -0.0499090117 C3 -0.1201610000 2 H4_1 H -0.1019043633 1.1746821542 -0.0902636554 H 0.1201610000 0 H6_1 H -0.0167230132 0.6951654289 -0.0190686655 H 0.1201610000 0 H5_1 H -0.0771513909 0.8828363013 -0.0214878223 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_540 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2449728858 _cell_length_b 3.9042912117 _cell_length_c 83.3625890899 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.8895226823 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2013991936 0.2162864876 0.7063771244 S2 -0.0456008000 3 C8_0 C 0.0151238232 0.3689609404 0.7014438245 C3 0.4517458000 2 C11_0 C -0.1787314122 0.3356994449 0.7263628204 C3 0.0995224000 2 N0_0 N 0.0999568459 0.3583193890 0.6867467137 N -0.5066723000 2 C9_0 C 0.1002114776 0.5142004521 0.7149528766 C3 -0.4854364000 2 C1_0 C -0.3284225800 0.2655126669 0.7381917754 C4 -0.1639421000 3 C10_0 C -0.0121079887 0.4906436526 0.7289871534 C3 -0.1193350000 2 C2_0 C 0.0439809966 0.2359738236 0.6721371646 C3 0.4659746000 2 H0_0 H 0.2315590010 0.4627135393 0.6860440802 H 0.3325750000 0 C0_0 C 0.2737694050 0.6750844925 0.7142241323 C2 0.5043514000 1 H1_0 H -0.3464310149 -0.0104571127 0.7402037643 H 0.0677642000 0 H2_0 H -0.4614640629 0.3653113716 0.7340249382 H 0.0677642000 0 H3_0 H -0.2950417967 0.3873627192 0.7496980233 H 0.0677642000 0 H8_0 H 0.0296125227 0.5900319578 0.7406142394 H 0.1201610000 0 C3_0 C 0.1636230620 0.2663859885 0.6584548465 C3 -0.3694294000 2 C7_0 C -0.1288953467 0.0775221530 0.6695796443 C3 -0.1393062000 2 N2_0 N 0.4169271606 0.8136353200 0.7133463487 N -0.4826460000 1 N1_0 N 0.3424236996 0.4232761995 0.6592702024 N 0.6580224000 2 C4_0 C 0.1070671987 0.1487740292 0.6432981182 C3 -0.0094750000 2 C6_0 C -0.1807293717 -0.0409714030 0.6545948907 C3 -0.1201610000 2 H7_0 H -0.2253702075 0.0458954117 0.6794745415 H 0.1201610000 0 O0_0 O 0.4396450248 0.4378597873 0.6469176697 O1 -0.3770620000 2 O1_0 O 0.3987230830 0.5471572970 0.6724574730 O1 -0.3770620000 2 C5_0 C -0.0630309682 -0.0044790859 0.6412945621 C3 -0.1201610000 2 H4_0 H 0.2006827674 0.1858529045 0.6332381542 H 0.1201610000 0 H6_0 H -0.3145516196 -0.1653452371 0.6532717491 H 0.1201610000 0 H5_0 H -0.1042453551 -0.0927029548 0.6294522760 H 0.1201610000 0 H4_1 H -0.3010079326 0.4828562614 0.6179212057 H 0.1201610000 0 C4_1 C -0.3922054002 0.5255571608 0.6077728002 C3 -0.0094750000 2 C3_1 C -0.3323757788 0.4152999216 0.5925693228 C3 -0.3694294000 2 C5_1 C -0.5625569268 0.6785588966 0.6097074483 C3 -0.1201610000 2 N1_1 N -0.1534748032 0.2585080508 0.5918163453 N 0.6580224000 2 C2_1 C -0.4488245897 0.4533900094 0.5787605125 C3 0.4659746000 2 C6_1 C -0.6770599633 0.7228588473 0.5962873884 C3 -0.1201610000 2 H5_1 H -0.6064380951 0.7604675854 0.6215909779 H 0.1201610000 0 O0_1 O -0.0950014619 0.1386008637 0.5785969111 O1 -0.3770620000 2 O1_1 O -0.0582924903 0.2401428114 0.6042434133 O1 -0.3770620000 2 N0_1 N -0.3896656830 0.3381354093 0.5641019375 N -0.5066723000 2 C7_1 C -0.6219078579 0.6120323844 0.5812461975 C3 -0.1393062000 2 H6_1 H -0.8109464566 0.8474417189 0.5975644700 H 0.1201610000 0 C8_1 C -0.4706022164 0.3370897605 0.5492576199 C3 0.4517458000 2 H0_1 H -0.2586164715 0.2317599302 0.5648876713 H 0.3325750000 0 H7_1 H -0.7158715714 0.6498044381 0.5712480538 H 0.1201610000 0 S0_1 S -0.6863432778 0.4908701509 0.5441972652 S2 -0.0456008000 3 C9_1 C -0.3817064119 0.2017269240 0.5356868215 C3 -0.4854364000 2 C11_1 C -0.6584977888 0.3844688153 0.5240795698 C3 0.0995224000 2 C0_1 C -0.2076640185 0.0426287026 0.5363368093 C2 0.5043514000 1 C10_1 C -0.4904965529 0.2338804246 0.5215269418 C3 -0.1193350000 2 C1_1 C -0.8066388485 0.4554742786 0.5121559802 C4 -0.1639421000 3 N2_1 N -0.0642340683 -0.0952275469 0.5370431031 N -0.4826460000 1 H8_1 H -0.4435905028 0.1467138790 0.5098288547 H 0.1201610000 0 H1_1 H -0.9358671477 0.3264557336 0.5154604804 H 0.0677642000 0 H2_1 H -0.8377255934 0.7301892995 0.5113485111 H 0.0677642000 0 H3_1 H -0.7631387843 0.3648724001 0.5002677389 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 39.1514297877 _cell_length_b 3.8946188771 _cell_length_c 15.5340032891 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.2586744243 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4106124008 0.7922093759 -0.3187027774 S2 -0.0456008000 3 C8_0 C -0.4004574833 0.6975227886 -0.2102602208 C3 0.4517458000 2 C11_0 C -0.4523685598 0.6398512007 -0.3194116001 C3 0.0995224000 2 N0_0 N -0.3700867112 0.7611130952 -0.1601711273 N -0.5066723000 2 C9_0 C -0.4287806794 0.5479174222 -0.1763681582 C3 -0.4854364000 2 C1_0 C -0.4765097354 0.6455586091 -0.4005364146 C4 -0.1639421000 3 C10_0 C -0.4580007486 0.5188580626 -0.2394672509 C3 -0.1193350000 2 C2_0 C -0.3399513378 0.9071029230 -0.1791674858 C3 0.4659746000 2 H0_0 H -0.3691769908 0.7029090403 -0.0947526146 H 0.3325750000 0 C0_0 C -0.4275473545 0.4368594850 -0.0898365036 C2 0.5043514000 1 H1_0 H -0.4654006360 0.5109493254 -0.4530551747 H 0.0677642000 0 H2_0 H -0.4824508639 0.9085582595 -0.4230022192 H 0.0677642000 0 H3_0 H -0.5006638702 0.5187353563 -0.3891982882 H 0.0677642000 0 H8_0 H -0.4822501928 0.4066879649 -0.2257103177 H 0.1201610000 0 C3_0 C -0.3128740771 0.9732975051 -0.1111864169 C3 -0.3694294000 2 C7_0 C -0.3336730315 0.9990533794 -0.2640035531 C3 -0.1393062000 2 N2_0 N -0.4258951987 0.3423532669 -0.0178675769 N -0.4826460000 1 N1_0 N -0.3150862629 0.8779592722 -0.0226517519 N 0.6580224000 2 C4_0 C -0.2822328337 1.1324872622 -0.1293537936 C3 -0.0094750000 2 C6_0 C -0.3032456141 1.1544875066 -0.2803986399 C3 -0.1201610000 2 H7_0 H -0.3525544729 0.9424487437 -0.3187785983 H 0.1201610000 0 O0_0 O -0.3414709928 0.7207597481 -0.0028281393 O1 -0.3770620000 2 O1_0 O -0.2907078719 0.9484110545 0.0331759553 O1 -0.3770620000 2 C5_0 C -0.2773489787 1.2255379001 -0.2128932634 C3 -0.1201610000 2 H4_0 H -0.2625504224 1.1779313286 -0.0756018189 H 0.1201610000 0 H6_0 H -0.2996850079 1.2218518267 -0.3469487468 H 0.1201610000 0 H5_0 H -0.2536565535 1.3526780954 -0.2254851758 H 0.1201610000 0 H4_1 H -0.2337211300 0.7634650978 -0.3295441431 H 0.1201610000 0 C4_1 C -0.2130674306 0.8871976968 -0.3592962557 C3 -0.0094750000 2 C3_1 C -0.1842453049 1.0032845383 -0.3051614174 C3 -0.3694294000 2 C5_1 C -0.2147934679 0.9266473322 -0.4479537558 C3 -0.1201610000 2 N1_1 N -0.1837055326 0.9311459767 -0.2143959162 N 0.6580224000 2 C2_1 C -0.1564284875 1.1741263708 -0.3406877375 C3 0.4659746000 2 C6_1 C -0.1872158335 1.0803880777 -0.4839237906 C3 -0.1201610000 2 H5_1 H -0.2371721966 0.8321055751 -0.4887204188 H 0.1201610000 0 O0_1 O -0.2070530061 0.7528852755 -0.1887102388 O1 -0.3770620000 2 O1_1 O -0.1593483888 1.0466674074 -0.1618231959 O1 -0.3770620000 2 N0_1 N -0.1292599505 1.3000116980 -0.2864419749 N -0.5066723000 2 C7_1 C -0.1588599541 1.2017950771 -0.4317680339 C3 -0.1393062000 2 H6_1 H -0.1876917572 1.1052288918 -0.5538685093 H 0.1201610000 0 C8_1 C -0.0993642382 1.4583766534 -0.3025966773 C3 0.4517458000 2 H0_1 H -0.1324303016 1.2517307155 -0.2220542484 H 0.3325750000 0 H7_1 H -0.1384182644 1.3219274370 -0.4630841309 H 0.1201610000 0 S0_1 S -0.0862222938 1.5490540256 -0.4025141310 S2 -0.0456008000 3 C9_1 C -0.0744929240 1.5682050359 -0.2362183972 C3 -0.4854364000 2 C11_1 C -0.0474074532 1.7211763282 -0.3574333131 C3 0.0995224000 2 C0_1 C -0.0783010073 1.5232212470 -0.1479354633 C2 0.5043514000 1 C10_1 C -0.0451655744 1.7170038601 -0.2689264581 C3 -0.1193350000 2 C1_1 C -0.0216204988 1.8429003506 -0.4142725426 C4 -0.1639421000 3 N2_1 N -0.0817252173 1.4796473613 -0.0747486654 N -0.4826460000 1 H8_1 H -0.0232992800 1.8203749401 -0.2277848562 H 0.1201610000 0 H1_1 H -0.0331454579 2.0207978875 -0.4640164311 H 0.0677642000 0 H2_1 H -0.0003355128 1.9709546443 -0.3752300591 H 0.0677642000 0 H3_1 H -0.0107531701 1.6278737811 -0.4483296508 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_542 _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 33.4166320802 _cell_length_b 37.2786055941 _cell_length_c 3.8255265680 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0358863087 0.4558433225 -1.0651718614 S2 -0.0456008000 3 C8_0 C -0.0753988692 0.4279684493 -0.9591799150 C3 0.4517458000 2 C11_0 C -0.0001825008 0.4254886718 -0.9155059854 C3 0.0995224000 2 N0_0 N -0.1154293619 0.4336984737 -1.0136324086 N -0.5066723000 2 C9_0 C -0.0607137529 0.3962687421 -0.8081938454 C3 -0.4854364000 2 C1_0 C 0.0432800938 0.4340139203 -0.9425649671 C4 -0.1639421000 3 C10_0 C -0.0181011562 0.3952661675 -0.7875559356 C3 -0.1193350000 2 C2_0 C -0.1361519291 0.4621798480 -1.1485919969 C3 0.4659746000 2 H0_0 H -0.1345724508 0.4127726932 -0.9484796898 H 0.3325750000 0 C0_0 C -0.0868534364 0.3694241193 -0.6852729630 C2 0.5043514000 1 H1_0 H 0.0531941738 0.4354272310 -1.2161704640 H 0.0677642000 0 H2_0 H 0.0610139804 0.4128808626 -0.8174266606 H 0.0677642000 0 H3_0 H 0.0507297233 0.4597898950 -0.8183244042 H 0.0677642000 0 H8_0 H -0.0017959637 0.3726607930 -0.6778443529 H 0.1201610000 0 C3_0 C -0.1787602331 0.4601718429 -1.1900939154 C3 -0.3694294000 2 C7_0 C -0.1176448289 0.4945319055 -1.2526317299 C3 -0.1393062000 2 N2_0 N -0.1100958940 0.3484800361 -0.5812671092 N -0.4826460000 1 N1_0 N -0.2015539358 0.4293280458 -1.0888255329 N 0.6580224000 2 C4_0 C -0.2003223014 0.4892370258 -1.3299601699 C3 -0.0094750000 2 C6_0 C -0.1394811705 0.5229353124 -1.3858566158 C3 -0.1201610000 2 H7_0 H -0.0854728179 0.4975132437 -1.2234457061 H 0.1201610000 0 O0_0 O -0.1839444747 0.4028896708 -0.9474616814 O1 -0.3770620000 2 O1_0 O -0.2384348782 0.4290364786 -1.1399212654 O1 -0.3770620000 2 C5_0 C -0.1811823731 0.5205093433 -1.4261599629 C3 -0.1201610000 2 H4_0 H -0.2325117440 0.4860540790 -1.3583047968 H 0.1201610000 0 H6_0 H -0.1244525085 0.5476696845 -1.4615009836 H 0.1201610000 0 H5_0 H -0.1981578116 0.5429561434 -1.5312349244 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_543 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2297413970 _cell_length_b 21.1444808821 _cell_length_c 15.5550176550 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.2231263438 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2727640173 0.4354265052 0.4467601033 S2 -0.0456008000 3 C8_0 C -0.4537391080 0.3960770895 0.3557232120 C3 0.4517458000 2 C11_0 C -0.3782293776 0.5088456063 0.4126643043 C3 0.0995224000 2 N0_0 N -0.4656179611 0.3327162148 0.3349292448 N -0.5066723000 2 C9_0 C -0.5941049491 0.4391433659 0.3027617202 C3 -0.4854364000 2 C1_0 C -0.2837756065 0.5671167426 0.4658363976 C4 -0.1639421000 3 C10_0 C -0.5476732510 0.5027492285 0.3356325489 C3 -0.1193350000 2 C2_0 C -0.3462239606 0.2836702780 0.3760516138 C3 0.4659746000 2 H0_0 H -0.5853208109 0.3172499369 0.2772045539 H 0.3325750000 0 C0_0 C -0.7608389374 0.4214627744 0.2244436945 C2 0.5043514000 1 H1_0 H -0.3400727327 0.6083419556 0.4186353132 H 0.0677642000 0 H2_0 H -0.1366139714 0.5654388455 0.4882139342 H 0.0677642000 0 H3_0 H -0.2992025841 0.5737935164 0.5317350620 H 0.0677642000 0 H8_0 H -0.6385046922 0.5425024436 0.3019712091 H 0.1201610000 0 C3_0 C -0.3995319497 0.2202191553 0.3419100915 C3 -0.3694294000 2 C7_0 C -0.1684328485 0.2916191770 0.4529831795 C3 -0.1393062000 2 N2_0 N -0.9000718080 0.4072010036 0.1589975658 N -0.4826460000 1 N1_0 N -0.5731492164 0.2052659922 0.2628062416 N 0.6580224000 2 C4_0 C -0.2802643057 0.1692201614 0.3855664001 C3 -0.0094750000 2 C6_0 C -0.0535495790 0.2407240916 0.4951168153 C3 -0.1201610000 2 H7_0 H -0.1193199776 0.3386427869 0.4808822199 H 0.1201610000 0 O0_0 O -0.6798330191 0.2499182922 0.2154098199 O1 -0.3770620000 2 O1_0 O -0.6167260801 0.1488235617 0.2408831708 O1 -0.3770620000 2 C5_0 C -0.1091111033 0.1788188596 0.4618155107 C3 -0.1201610000 2 H4_0 H -0.3273868628 0.1222688019 0.3562773332 H 0.1201610000 0 H6_0 H 0.0810311519 0.2492644281 0.5554697146 H 0.1201610000 0 H5_0 H -0.0190269605 0.1390917630 0.4968345745 H 0.1201610000 0 H5_1 H -0.1787989868 0.3952860341 0.6554209526 H 0.1201610000 0 C5_1 C -0.1833521180 0.3451083990 0.6700379647 C3 -0.1201610000 2 C4_1 C -0.0347380780 0.3168233344 0.7448909984 C3 -0.0094750000 2 C6_1 C -0.3355109326 0.3077211557 0.6122143283 C3 -0.1201610000 2 C3_1 C -0.0340434187 0.2517367931 0.7633044573 C3 -0.3694294000 2 H4_1 H 0.0864885722 0.3439157500 0.7908323167 H 0.1201610000 0 C7_1 C -0.3377862372 0.2434849946 0.6285946718 C3 -0.1393062000 2 H6_1 H -0.4544009974 0.3285690412 0.5520658567 H 0.1201610000 0 N1_1 N 0.1263395905 0.2274216024 0.8436786422 N 0.6580224000 2 C2_1 C -0.1876741977 0.2126794222 0.7038966513 C3 0.4659746000 2 H7_1 H -0.4581553027 0.2169616791 0.5802645457 H 0.1201610000 0 O0_1 O 0.2512370201 0.2643791408 0.8952566733 O1 -0.3770620000 2 O1_1 O 0.1381667664 0.1685986732 0.8610716728 O1 -0.3770620000 2 N0_1 N -0.1853330289 0.1490651049 0.7214584143 N -0.5066723000 2 C8_1 C -0.3110339367 0.1023976170 0.6760636761 C3 0.4517458000 2 H0_1 H -0.0606796134 0.1352060681 0.7769380658 H 0.3325750000 0 S0_1 S -0.5285357622 0.1117049238 0.5815978857 S2 -0.0456008000 3 C9_1 C -0.2803278512 0.0382410352 0.7021038876 C3 -0.4854364000 2 C11_1 C -0.5790240214 0.0316176227 0.5773630778 C3 0.0995224000 2 C0_1 C -0.1146609028 0.0143652675 0.7748082231 C2 0.5043514000 1 C10_1 C -0.4339190689 -0.0009894443 0.6455360911 C3 -0.1193350000 2 C1_1 C -0.7640739901 0.0085358489 0.5078506740 C4 -0.1639421000 3 N2_1 N 0.0225852670 -0.0065527641 0.8343550116 N -0.4826460000 1 H8_1 H -0.4334962033 -0.0517911927 0.6571088459 H 0.1201610000 0 H1_1 H -0.8142510053 0.0310507642 0.4366340826 H 0.0677642000 0 H2_1 H -0.8634338820 0.0186325936 0.5350184871 H 0.0677642000 0 H3_1 H -0.7619861947 -0.0426336552 0.4968866488 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_544 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2435794816 _cell_length_b 20.0438845138 _cell_length_c 8.9349792865 _cell_angle_alpha 90.0000000000 _cell_angle_beta 125.9046930156 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2078194053 0.5366752121 0.5826862416 S2 -0.0456008000 3 C8_0 C -0.2451864385 0.5556770644 0.7493732780 C3 0.4517458000 2 C11_0 C -0.1876553254 0.6201873520 0.5422464305 C3 0.0995224000 2 N0_0 N -0.2642946446 0.5119425732 0.8562254214 N -0.5066723000 2 C9_0 C -0.2470243504 0.6252072130 0.7675025635 C3 -0.4854364000 2 C1_0 C -0.1453628534 0.6396278229 0.4074779298 C4 -0.1639421000 3 C10_0 C -0.2137095996 0.6607912493 0.6495125072 C3 -0.1193350000 2 C2_0 C -0.2706390851 0.4437875630 0.8592596928 C3 0.4659746000 2 H0_0 H -0.2767385983 0.5326569094 0.9554248562 H 0.3325750000 0 C0_0 C -0.2741341057 0.6568546039 0.8919191298 C2 0.5043514000 1 H1_0 H -0.0032460049 0.6181822680 0.4450215140 H 0.0677642000 0 H2_0 H -0.1349491217 0.6941406704 0.4063737166 H 0.0677642000 0 H3_0 H -0.2628213571 0.6233720612 0.2665090968 H 0.0677642000 0 H8_0 H -0.2119432472 0.7150222355 0.6429750180 H 0.1201610000 0 C3_0 C -0.2903625773 0.4104108368 0.9901879677 C3 -0.3694294000 2 C7_0 C -0.2594038899 0.4026983577 0.7369284951 C3 -0.1393062000 2 N2_0 N -0.2962736204 0.6843663345 0.9943964961 N -0.4826460000 1 N1_0 N -0.2971688877 0.4455205875 1.1262864259 N 0.6580224000 2 C4_0 C -0.3033546874 0.3404955229 0.9906562623 C3 -0.0094750000 2 C6_0 C -0.2702985667 0.3339538273 0.7416107084 C3 -0.1201610000 2 H7_0 H -0.2448904000 0.4250491959 0.6344839141 H 0.1201610000 0 O0_0 O -0.2851195062 0.5087113977 1.1327889219 O1 -0.3770620000 2 O1_0 O -0.3136504683 0.4137244831 1.2365151684 O1 -0.3770620000 2 C5_0 C -0.2938721930 0.3020722699 0.8677097676 C3 -0.1201610000 2 H4_0 H -0.3239805395 0.3184442314 1.0895092250 H 0.1201610000 0 H6_0 H -0.2613275310 0.3045537684 0.6440878528 H 0.1201610000 0 H5_0 H -0.3065922399 0.2479579774 0.8669512146 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 8.1984766566 _cell_length_b 8.0935474114 _cell_length_c 18.4799247610 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.5023160627 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0713124560 0.6998750941 -0.6313434682 S2 -0.0456008000 3 C8_0 C -0.2653228947 0.7544148335 -0.6473657769 C3 0.4517458000 2 C11_0 C -0.0716561971 0.5123366433 -0.6774434407 C3 0.0995224000 2 N0_0 N -0.3527770922 0.8956357805 -0.6252288864 N -0.5066723000 2 C9_0 C -0.3268833762 0.6291838756 -0.6876413926 C3 -0.4854364000 2 C1_0 C 0.0743560064 0.4001430483 -0.6841999665 C4 -0.1639421000 3 C10_0 C -0.2157127592 0.4926545236 -0.7039764135 C3 -0.1193350000 2 C2_0 C -0.3133851489 1.0329856017 -0.5887885577 C3 0.4659746000 2 H0_0 H -0.4734951756 0.9014744601 -0.6346430541 H 0.3325750000 0 C0_0 C -0.4805236810 0.6445225206 -0.7108518619 C2 0.5043514000 1 H1_0 H 0.1825797680 0.4533864872 -0.7205480040 H 0.0677642000 0 H2_0 H 0.0437153874 0.2807939973 -0.7064139361 H 0.0677642000 0 H3_0 H 0.1121616423 0.3764025075 -0.6311212432 H 0.0677642000 0 H8_0 H -0.2442387582 0.3837280431 -0.7339733998 H 0.1201610000 0 C3_0 C -0.4376166223 1.1547088440 -0.5629916967 C3 -0.3694294000 2 C7_0 C -0.1533628716 1.0623122643 -0.5732249992 C3 -0.1393062000 2 N2_0 N -0.6080903204 0.6627980171 -0.7298594195 N -0.4826460000 1 N1_0 N -0.6040932690 1.1447036198 -0.5765768249 N 0.6580224000 2 C4_0 C -0.4015138693 1.2901495131 -0.5210136281 C3 -0.0094750000 2 C6_0 C -0.1204953538 1.1973517431 -0.5322930299 C3 -0.1201610000 2 H7_0 H -0.0516146611 0.9794251274 -0.5947190199 H 0.1201610000 0 O0_0 O -0.6455739319 1.0252959212 -0.6134983831 O1 -0.3770620000 2 O1_0 O -0.7058127858 1.2543776576 -0.5508886883 O1 -0.3770620000 2 C5_0 C -0.2451847867 1.3119644554 -0.5048647493 C3 -0.1201610000 2 H4_0 H -0.5024810742 1.3748965547 -0.5012483636 H 0.1201610000 0 H6_0 H 0.0056474765 1.2138671717 -0.5225614728 H 0.1201610000 0 H5_0 H -0.2198093722 1.4174843459 -0.4720577223 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 14.4539242611 _cell_length_b 9.9417177247 _cell_length_c 16.6719100958 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.1960222980 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8331854424 0.3594295839 0.0302773947 S2 -0.0456008000 3 C8_0 C -0.8546191957 0.3539331381 -0.0708453755 C3 0.4517458000 2 C11_0 C -0.7952894905 0.1935804107 0.0319315392 C3 0.0995224000 2 N0_0 N -0.8865974321 0.4567039396 -0.1168437273 N -0.5066723000 2 C9_0 C -0.8331862194 0.2255844861 -0.1017952037 C3 -0.4854364000 2 C1_0 C -0.7641974035 0.1308391418 0.1071147864 C4 -0.1639421000 3 C10_0 C -0.7996320580 0.1367941657 -0.0424363964 C3 -0.1193350000 2 C2_0 C -0.9059971357 0.5889987158 -0.0997895657 C3 0.4659746000 2 H0_0 H -0.8957467178 0.4356222971 -0.1768472691 H 0.3325750000 0 C0_0 C -0.8410470024 0.1890467696 -0.1828813480 C2 0.5043514000 1 H1_0 H -0.8233167134 0.0987397696 0.1464679394 H 0.0677642000 0 H2_0 H -0.7228084899 0.2007185080 0.1415318759 H 0.0677642000 0 H3_0 H -0.7219718342 0.0420702455 0.0913445266 H 0.0677642000 0 H8_0 H -0.7787397612 0.0336308918 -0.0547948319 H 0.1201610000 0 C3_0 C -0.9283406345 0.6801404912 -0.1628170816 C3 -0.3694294000 2 C7_0 C -0.9050577295 0.6436063841 -0.0215214619 C3 -0.1393062000 2 N2_0 N -0.8463605732 0.1562703320 -0.2500296219 N -0.4826460000 1 N1_0 N -0.9310750420 0.6397623835 -0.2452035928 N 0.6580224000 2 C4_0 C -0.9476365518 0.8158596419 -0.1464351750 C3 -0.0094750000 2 C6_0 C -0.9248906504 0.7778861634 -0.0064254930 C3 -0.1201610000 2 H7_0 H -0.8900588153 0.5792615302 0.0288998462 H 0.1201610000 0 O0_0 O -0.9424833649 0.7256068636 -0.2981031152 O1 -0.3770620000 2 O1_0 O -0.9216772697 0.5160635646 -0.2626495304 O1 -0.3770620000 2 C5_0 C -0.9465215366 0.8650092315 -0.0690495612 C3 -0.1201610000 2 H4_0 H -0.9642627016 0.8807005449 -0.1961572000 H 0.1201610000 0 H6_0 H -0.9243083456 0.8140950686 0.0553600821 H 0.1201610000 0 H5_0 H -0.9622019006 0.9704599866 -0.0575426384 H 0.1201610000 0 H3_1 H -0.7819933682 0.5520503398 0.1770986607 H 0.0677642000 0 C1_1 C -0.7406668359 0.6421269164 0.1623228531 C4 -0.1639421000 3 C11_1 C -0.7118726783 0.7050821036 0.2382372676 C3 0.0995224000 2 H1_1 H -0.7821261499 0.7110611965 0.1274216819 H 0.0677642000 0 H2_1 H -0.6803532701 0.6117793837 0.1239766586 H 0.0677642000 0 S0_1 S -0.6798416258 0.8733771854 0.2420450956 S2 -0.0456008000 3 C10_1 C -0.7047163505 0.6462374309 0.3117508599 C3 -0.1193350000 2 C8_1 C -0.6562647974 0.8658895879 0.3426698825 C3 0.4517458000 2 C9_1 C -0.6731259110 0.7351829807 0.3718488732 C3 -0.4854364000 2 H8_1 H -0.7215409741 0.5411660891 0.3228033626 H 0.1201610000 0 N0_1 N -0.6278541538 0.9693412972 0.3900122148 N -0.5066723000 2 C0_1 C -0.6617619805 0.6954864041 0.4518857595 C2 0.5043514000 1 C2_1 C -0.6036111222 1.0999478662 0.3731610221 C3 0.4659746000 2 H0_1 H -0.6221509943 0.9486752952 0.4505424770 H 0.3325750000 0 N2_1 N -0.6537405670 0.6591255618 0.5180597025 N -0.4826460000 1 C3_1 C -0.5795153977 1.1892986489 0.4365902897 C3 -0.3694294000 2 C7_1 C -0.6007823477 1.1544990279 0.2947356060 C3 -0.1393062000 2 N1_1 N -0.5764134662 1.1469868949 0.5185427897 N 0.6580224000 2 C4_1 C -0.5572600402 1.3245424296 0.4205096668 C3 -0.0094750000 2 C6_1 C -0.5776481349 1.2877347193 0.2800220668 C3 -0.1201610000 2 H7_1 H -0.6163868191 1.0909538737 0.2440962019 H 0.1201610000 0 O0_1 O -0.5552205989 1.2293359430 0.5709849877 O1 -0.3770620000 2 O1_1 O -0.5946719764 1.0253804197 0.5365660794 O1 -0.3770620000 2 C5_1 C -0.5563797635 1.3742347041 0.3431735396 C3 -0.1201610000 2 H4_1 H -0.5403657169 1.3877951510 0.4708600831 H 0.1201610000 0 H6_1 H -0.5758100067 1.3240960287 0.2181835784 H 0.1201610000 0 H5_1 H -0.5385776763 1.4790546526 0.3314948157 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 15.8824873959 _cell_length_b 6.9622665275 _cell_length_c 21.4196498800 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.4421078508 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0227374915 0.6230551099 0.3762925308 S2 -0.0456008000 3 C8_0 C -0.0692007041 0.5994855005 0.3051386610 C3 0.4517458000 2 C11_0 C -0.1188644050 0.6251455182 0.4185086354 C3 0.0995224000 2 N0_0 N -0.0291249214 0.5957096911 0.2470373086 N -0.5066723000 2 C9_0 C -0.1571099366 0.5929348835 0.3147931185 C3 -0.4854364000 2 C1_0 C -0.1202098419 0.6404068716 0.4879050802 C4 -0.1639421000 3 C10_0 C -0.1840566111 0.6092698041 0.3792177643 C3 -0.1193350000 2 C2_0 C 0.0549142983 0.5892299205 0.2291651484 C3 0.4659746000 2 H0_0 H -0.0664130565 0.6051558277 0.2086148192 H 0.3325750000 0 C0_0 C -0.2121254253 0.5688802044 0.2656481995 C2 0.5043514000 1 H1_0 H -0.1850773935 0.6605093541 0.5064122826 H 0.0677642000 0 H2_0 H -0.0818186167 0.7607044608 0.5037553555 H 0.0677642000 0 H3_0 H -0.0951215025 0.5087998795 0.5087140627 H 0.0677642000 0 H8_0 H -0.2501107413 0.6128423894 0.3950879246 H 0.1201610000 0 C3_0 C 0.0815872749 0.6002590804 0.1643687055 C3 -0.3694294000 2 C7_0 C 0.1191268655 0.5696367415 0.2721979157 C3 -0.1393062000 2 N2_0 N -0.2577408292 0.5445855886 0.2248683968 N -0.4826460000 1 N1_0 N 0.0233383555 0.6208111621 0.1153193989 N 0.6580224000 2 C4_0 C 0.1673633594 0.5893824430 0.1457921581 C3 -0.0094750000 2 C6_0 C 0.2033773791 0.5621214554 0.2528469186 C3 -0.1201610000 2 H7_0 H 0.1030257145 0.5545750203 0.3217692328 H 0.1201610000 0 O0_0 O -0.0549666692 0.6258912876 0.1294078513 O1 -0.3770620000 2 O1_0 O 0.0507929364 0.6334354186 0.0601231246 O1 -0.3770620000 2 C5_0 C 0.2284572617 0.5705165695 0.1892968744 C3 -0.1201610000 2 H4_0 H 0.1836390955 0.5941412856 0.0960105154 H 0.1201610000 0 H6_0 H 0.2496790454 0.5461734555 0.2884950981 H 0.1201610000 0 H5_0 H 0.2944010115 0.5554843970 0.1739631641 H 0.1201610000 0 H2_1 H 0.1776713209 0.6932437598 0.4229444914 H 0.0677642000 0 C1_1 C 0.2080012858 0.8350809028 0.4250082821 C4 -0.1639421000 3 C11_1 C 0.2985683238 0.8159332442 0.4395074491 C3 0.0995224000 2 H1_1 H 0.2033924685 0.9055900495 0.3795352257 H 0.0677642000 0 H3_1 H 0.1722101378 0.9213298858 0.4599461850 H 0.0677642000 0 S0_1 S 0.3268463119 0.7606856029 0.5149764775 S2 -0.0456008000 3 C10_1 C 0.3686358232 0.8342173265 0.4004396177 C3 -0.1193350000 2 C8_1 C 0.4332640734 0.7614159272 0.4949005348 C3 0.4517458000 2 C9_1 C 0.4457616103 0.8037303725 0.4309731030 C3 -0.4854364000 2 H8_1 H 0.3650253256 0.8715356764 0.3513076969 H 0.1201610000 0 N0_1 N 0.4989664213 0.7296933402 0.5328790441 N -0.5066723000 2 C0_1 C 0.5273499148 0.8175652074 0.4027637907 C2 0.5043514000 1 C2_1 C 0.5023224178 0.6928466349 0.5955667041 C3 0.4659746000 2 H0_1 H 0.5593721602 0.7415386086 0.5124094542 H 0.3325750000 0 N2_1 N 0.5963665385 0.8292190568 0.3812868578 N -0.4826460000 1 C3_1 C 0.5823616691 0.6759404246 0.6235305291 C3 -0.3694294000 2 C7_1 C 0.4300194486 0.6689503586 0.6355709262 C3 -0.1393062000 2 N1_1 N 0.6609946579 0.6818487635 0.5876736421 N 0.6580224000 2 C4_1 C 0.5871304565 0.6482765365 0.6881940779 C3 -0.0094750000 2 C6_1 C 0.4361422489 0.6369160406 0.6989707504 C3 -0.1201610000 2 H7_1 H 0.3678680661 0.6738255275 0.6163840960 H 0.1201610000 0 O0_1 O 0.6607370371 0.7218144624 0.5298035910 O1 -0.3770620000 2 O1_1 O 0.7276686625 0.6463468394 0.6136256851 O1 -0.3770620000 2 C5_1 C 0.5149336966 0.6294252159 0.7260192150 C3 -0.1201610000 2 H4_1 H 0.6492367092 0.6466899741 0.7074073672 H 0.1201610000 0 H6_1 H 0.3785170089 0.6162652824 0.7277839125 H 0.1201610000 0 H5_1 H 0.5199794170 0.6090911038 0.7760521165 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_548 _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 5.9262565624 _cell_length_b 5.6557839801 _cell_length_c 35.2380721488 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8512983450 0.2458484656 0.9102681037 S2 -0.0456008000 3 C8_0 C 0.6272669999 0.0626629627 0.8991707818 C3 0.4517458000 2 C11_0 C 0.9236601476 0.0804186401 0.9501162263 C3 0.0995224000 2 N0_0 N 0.4764110886 0.0870601712 0.8700597654 N -0.5066723000 2 C9_0 C 0.6120323861 -0.1223618410 0.9256730936 C3 -0.4854364000 2 C1_0 C 1.1135824234 0.1519361484 0.9753007744 C4 -0.1639421000 3 C10_0 C 0.7820945084 -0.1085758563 0.9542778184 C3 -0.1193350000 2 C2_0 C 0.4548877689 0.2508978973 0.8417267934 C3 0.4659746000 2 H0_0 H 0.3462048706 -0.0357460554 0.8689864703 H 0.3325750000 0 C0_0 C 0.4395186699 -0.2932344558 0.9242750249 C2 0.5043514000 1 H1_0 H 1.2788698317 0.1213143925 0.9620688087 H 0.0677642000 0 H2_0 H 1.1041519115 0.0505225577 1.0017943949 H 0.0677642000 0 H3_0 H 1.1067431316 0.3402885263 0.9825569431 H 0.0677642000 0 H8_0 H 0.7971392987 -0.2347431981 0.9774378060 H 0.1201610000 0 C3_0 C 0.2674117799 0.2370515767 0.8159897961 C3 -0.3694294000 2 C7_0 C 0.6097255049 0.4372989867 0.8357414629 C3 -0.1393062000 2 N2_0 N 0.2917381879 -0.4305977159 0.9226996031 N -0.4826460000 1 N1_0 N 0.0984930429 0.0562479883 0.8184425268 N 0.6580224000 2 C4_0 C 0.2408658872 0.4037984502 0.7867469890 C3 -0.0094750000 2 C6_0 C 0.5815016973 0.5986341469 0.8065708455 C3 -0.1201610000 2 H7_0 H 0.7561537206 0.4564343029 0.8540947847 H 0.1201610000 0 O0_0 O 0.1101280284 -0.0987677152 0.8443389438 O1 -0.3770620000 2 O1_0 O -0.0594395734 0.0552306421 0.7949565170 O1 -0.3770620000 2 C5_0 C 0.3960815436 0.5831011365 0.7818147879 C3 -0.1201610000 2 H4_0 H 0.0960064135 0.3868402954 0.7680417357 H 0.1201610000 0 H6_0 H 0.7060089437 0.7391536636 0.8031666650 H 0.1201610000 0 H5_0 H 0.3740743430 0.7101083137 0.7588848741 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_549 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.8005008152 _cell_length_b 3.8823464528 _cell_length_c 15.0241409669 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.3527019756 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2058150913 1.0786718711 0.1929307174 S2 -0.0456008000 3 C8_0 C 0.2013146798 0.9491702051 0.3038853422 C3 0.4517458000 2 C11_0 C 0.2262249794 0.9402317570 0.1840359650 C3 0.0995224000 2 N0_0 N 0.1867419184 0.9875166450 0.3612223502 N -0.5066723000 2 C9_0 C 0.2152394544 0.7963042746 0.3320297624 C3 -0.4854364000 2 C1_0 C 0.2378847017 0.9817869687 0.0984757388 C4 -0.1639421000 3 C10_0 C 0.2292688779 0.7960743635 0.2630298107 C3 -0.1193350000 2 C2_0 C 0.1718644960 1.1306225025 0.3506055523 C3 0.4659746000 2 H0_0 H 0.1866815647 0.9048867788 0.4270397136 H 0.3325750000 0 C0_0 C 0.2147124039 0.6532597292 0.4184475540 C2 0.5043514000 1 H1_0 H 0.2401889236 1.2541127442 0.0812282175 H 0.0677642000 0 H2_0 H 0.2329114745 0.8615345178 0.0420612218 H 0.0677642000 0 H3_0 H 0.2497365730 0.8592054867 0.1051289849 H 0.0677642000 0 H8_0 H 0.2411739530 0.6874047290 0.2717880235 H 0.1201610000 0 C3_0 C 0.1590533501 1.1595299591 0.4267429052 C3 -0.3694294000 2 C7_0 C 0.1681967304 1.2552053813 0.2674741619 C3 -0.1393062000 2 N2_0 N 0.2137360806 0.5307559887 0.4903579632 N -0.4826460000 1 N1_0 N 0.1609432181 1.0388262623 0.5148457288 N 0.6580224000 2 C4_0 C 0.1436765576 1.3059300045 0.4176813357 C3 -0.0094750000 2 C6_0 C 0.1530164639 1.4016806688 0.2603504640 C3 -0.1201610000 2 H7_0 H 0.1771940344 1.2314744637 0.2066375693 H 0.1201610000 0 O0_0 O 0.1740101899 0.8800708805 0.5264002569 O1 -0.3770620000 2 O1_0 O 0.1495657625 1.0896517873 0.5786285915 O1 -0.3770620000 2 C5_0 C 0.1405892915 1.4281328920 0.3355743373 C3 -0.1201610000 2 H4_0 H 0.1343698399 1.3152253197 0.4775028645 H 0.1201610000 0 H6_0 H 0.1508181496 1.4949451904 0.1947946732 H 0.1201610000 0 H5_0 H 0.1286321160 1.5410972410 0.3293472870 H 0.1201610000 0 H1_1 H 0.1247105642 1.0918801775 0.1704742515 H 0.0677642000 0 C1_1 C 0.1125804676 0.9863938085 0.1981159123 C4 -0.1639421000 3 C11_1 C 0.1008785048 1.0398608972 0.1324630505 C3 0.0995224000 2 H2_1 H 0.1080420801 1.1114014546 0.2626996204 H 0.0677642000 0 H3_1 H 0.1141003249 0.7112539037 0.2117339124 H 0.0677642000 0 S0_1 S 0.0803173095 0.9147845041 0.1582975785 S2 -0.0456008000 3 C10_1 C 0.1039167226 1.1839638333 0.0485187931 C3 -0.1193350000 2 C8_1 C 0.0756920183 1.0502864939 0.0554230658 C3 0.4517458000 2 C9_1 C 0.0897266814 1.1959347615 0.0037038993 C3 -0.4854364000 2 H8_1 H 0.1159813344 1.2818304291 0.0191797783 H 0.1201610000 0 N0_1 N 0.0608658403 1.0217094591 0.0239878894 N -0.5066723000 2 C0_1 C 0.0893308563 1.3448295614 -0.0813355219 C2 0.5043514000 1 C2_1 C 0.0459976993 0.8830397192 0.0612247546 C3 0.4659746000 2 H0_1 H 0.0605094975 1.1079009321 -0.0410721555 H 0.3325750000 0 N2_1 N 0.0886774417 1.4744545575 -0.1511856262 N -0.4826460000 1 C3_1 C 0.0326607731 0.8638649884 0.0093464435 C3 -0.3694294000 2 C7_1 C 0.0428477897 0.7530835471 0.1500008430 C3 -0.1393062000 2 N1_1 N 0.0339338283 0.9894425341 -0.0812753374 N 0.6580224000 2 C4_1 C 0.0173450766 0.7224275919 0.0465344254 C3 -0.0094750000 2 C6_1 C 0.0277271199 0.6097114813 0.1846679728 C3 -0.1201610000 2 H7_1 H 0.0522408669 0.7687063816 0.1939110612 H 0.1201610000 0 O0_1 O 0.0470407026 1.1415178445 -0.1166465211 O1 -0.3770620000 2 O1_1 O 0.0220405152 0.9495954621 -0.1234375973 O1 -0.3770620000 2 C5_1 C 0.0147805503 0.5934872913 0.1331160444 C3 -0.1201610000 2 H4_1 H 0.0076097332 0.7219048238 0.0047148277 H 0.1201610000 0 H6_1 H 0.0260183815 0.5124589457 0.2534386564 H 0.1201610000 0 H5_1 H 0.0028524324 0.4826551773 0.1602836815 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_550 _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 3.8831094509 _cell_length_b 7.3263166593 _cell_length_c 41.1127406067 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6568132019 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6227960583 0.5707512748 -0.6604058279 S2 -0.0456008000 3 C8_0 C -0.4737563738 0.3554215073 -0.6503170767 C3 0.4517458000 2 C11_0 C -0.5037740926 0.5448457543 -0.7009076202 C3 0.0995224000 2 N0_0 N -0.5220164260 0.2723785383 -0.6205883986 N -0.5066723000 2 C9_0 C -0.3330391781 0.2683523968 -0.6775592059 C3 -0.4854364000 2 C1_0 C -0.5612550704 0.6940053529 -0.7249159249 C4 -0.1639421000 3 C10_0 C -0.3553493652 0.3778928971 -0.7062346297 C3 -0.1193350000 2 C2_0 C -0.5542063391 0.3539596116 -0.5906139207 C3 0.4659746000 2 H0_0 H -0.5825193556 0.1351699467 -0.6201807233 H 0.3325750000 0 C0_0 C -0.1744337069 0.0955866227 -0.6760735719 C2 0.5043514000 1 H1_0 H -0.8367685153 0.7174778459 -0.7290661483 H 0.0677642000 0 H2_0 H -0.4390441563 0.6586608034 -0.7482298993 H 0.0677642000 0 H3_0 H -0.4523182663 0.8233414409 -0.7163299186 H 0.0677642000 0 H8_0 H -0.2558606653 0.3350858895 -0.7298056739 H 0.1201610000 0 C3_0 C -0.7054687131 0.2591634622 -0.5636572663 C3 -0.3694294000 2 C7_0 C -0.4361381567 0.5333879046 -0.5849467099 C3 -0.1393062000 2 N2_0 N -0.0343775664 -0.0458488418 -0.6748725494 N -0.4826460000 1 N1_0 N -0.8369818808 0.0768701073 -0.5665684683 N 0.6580224000 2 C4_0 C -0.7390831692 0.3446432275 -0.5331825267 C3 -0.0094750000 2 C6_0 C -0.4671039192 0.6142037611 -0.5546626302 C3 -0.1201610000 2 H7_0 H -0.3094226782 0.6079253063 -0.6045547091 H 0.1201610000 0 O0_0 O -0.7822368062 -0.0121220619 -0.5924229838 O1 -0.3770620000 2 O1_0 O -1.0053284323 0.0101502290 -0.5434676657 O1 -0.3770620000 2 C5_0 C -0.6216097379 0.5204774300 -0.5285741748 C3 -0.1201610000 2 H4_0 H -0.8610291887 0.2688223400 -0.5135220044 H 0.1201610000 0 H6_0 H -0.3632142663 0.7510342491 -0.5512902026 H 0.1201610000 0 H5_0 H -0.6483001283 0.5839509933 -0.5047754824 H 0.1201610000 0 H8_1 H -0.7506283097 0.3957733513 -0.7671351412 H 0.1201610000 0 C10_1 C -0.8488543896 0.3540285319 -0.7907052313 C3 -0.1193350000 2 C9_1 C -0.8265738439 0.4654110805 -0.8191132179 C3 -0.4854364000 2 C11_1 C -1.0011183491 0.1883971043 -0.7960672287 C3 0.0995224000 2 C0_1 C -0.6680740067 0.6379861516 -0.8205421198 C2 0.5043514000 1 C8_1 C -0.9703927477 0.3806634087 -0.8465023116 C3 0.4517458000 2 S0_1 S -1.1195809760 0.1655572292 -0.8365603817 S2 -0.0456008000 3 C1_1 C -1.0697911595 0.0395174935 -0.7722106686 C4 -0.1639421000 3 N2_1 N -0.5313233778 0.7803051532 -0.8222605355 N -0.4826460000 1 N0_1 N -0.9822694035 0.4647685646 -0.8762423345 N -0.5066723000 2 H1_1 H -1.3470754842 0.0201696443 -0.7680866575 H 0.0677642000 0 H2_1 H -0.9488326621 0.0725617161 -0.7488671723 H 0.0677642000 0 H3_1 H -0.9666790170 -0.0912935917 -0.7808482921 H 0.0677642000 0 C2_1 C -1.1040626782 0.4091603353 -0.9058395055 C3 0.4659746000 2 H0_1 H -0.8795167691 0.5954323362 -0.8776282848 H 0.3325750000 0 C3_1 C -1.0759353841 0.5281082965 -0.9334927792 C3 -0.3694294000 2 C7_1 C -1.2598831310 0.2373660177 -0.9110755024 C3 -0.1393062000 2 N1_1 N -0.9223158614 0.7060473103 -0.9317593599 N 0.6580224000 2 C4_1 C -1.1926610924 0.4718224007 -0.9642042314 C3 -0.0094750000 2 C6_1 C -1.3779207553 0.1857927246 -0.9414364726 C3 -0.1201610000 2 H7_1 H -1.2895845458 0.1415251637 -0.8910657268 H 0.1201610000 0 O0_1 O -0.9115306861 0.8031369339 -0.9566737973 O1 -0.3770620000 2 O1_1 O -0.7974713293 0.7615404831 -0.9050771718 O1 -0.3770620000 2 C5_1 C -1.3432043791 0.3027458952 -0.9683290869 C3 -0.1201610000 2 H4_1 H -1.1569481996 0.5648202096 -0.9845557522 H 0.1201610000 0 H6_1 H -1.5000079728 0.0526865373 -0.9441486804 H 0.1201610000 0 H5_1 H -1.4305562295 0.2618488251 -0.9923409604 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_551 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.9871334757 _cell_length_b 10.5957751177 _cell_length_c 23.6618534640 _cell_angle_alpha 78.2696085774 _cell_angle_beta 93.4275802030 _cell_angle_gamma 83.6575950922 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6421492158 0.2348451064 0.6194133277 S2 -0.0456008000 3 C8_0 C 0.4233352394 0.1198100668 0.6349224339 C3 0.4517458000 2 C11_0 C 0.6244391923 0.2320282886 0.5461774963 C3 0.0995224000 2 N0_0 N 0.3326369142 0.0746601219 0.6878410131 N -0.5066723000 2 C9_0 C 0.3428291295 0.0790567081 0.5842077506 C3 -0.4854364000 2 C1_0 C 0.7801380261 0.3197225318 0.5066646544 C4 -0.1639421000 3 C10_0 C 0.4582225790 0.1445940877 0.5342246168 C3 -0.1193350000 2 C2_0 C 0.3758017095 0.1077451672 0.7404265570 C3 0.4659746000 2 H0_0 H 0.1942977625 0.0079713099 0.6896892299 H 0.3325750000 0 C0_0 C 0.1670508238 -0.0161836712 0.5834647906 C2 0.5043514000 1 H1_0 H 0.9753278523 0.3305501382 0.5280861093 H 0.0677642000 0 H2_0 H 0.6680495533 0.4178464548 0.4921110352 H 0.0677642000 0 H3_0 H 0.8211649483 0.2795284273 0.4683665277 H 0.0677642000 0 H8_0 H 0.4148478526 0.1261684287 0.4912132513 H 0.1201610000 0 C3_0 C 0.2317109170 0.0533313311 0.7884477591 C3 -0.3694294000 2 C7_0 C 0.5584020734 0.1950074179 0.7510179746 C3 -0.1393062000 2 N2_0 N 0.0220993858 -0.0959734846 0.5832773289 N -0.4826460000 1 N1_0 N 0.0417037929 -0.0367769579 0.7845023866 N 0.6580224000 2 C4_0 C 0.2696448801 0.0876739751 0.8424871854 C3 -0.0094750000 2 C6_0 C 0.5930942561 0.2269150694 0.8046205327 C3 -0.1201610000 2 H7_0 H 0.6783017863 0.2388246539 0.7171468822 H 0.1201610000 0 O0_0 O -0.0028408383 -0.0713455197 0.7367205860 O1 -0.3770620000 2 O1_0 O -0.0766283534 -0.0805558692 0.8277006370 O1 -0.3770620000 2 C5_0 C 0.4484214552 0.1738279836 0.8508748898 C3 -0.1201610000 2 H4_0 H 0.1506056104 0.0448069857 0.8767234752 H 0.1201610000 0 H6_0 H 0.7364241006 0.2942698569 0.8107035620 H 0.1201610000 0 H5_0 H 0.4774386498 0.2013623099 0.8924556044 H 0.1201610000 0 O0_1 O 1.0811535982 0.4000048201 0.6604272961 O1 -0.3770620000 2 N1_1 N 1.1284372883 0.4501481477 0.7026733455 N 0.6580224000 2 O1_1 O 1.0134522099 0.4191241641 0.7490148435 O1 -0.3770620000 2 C3_1 C 1.3154422363 0.5442015145 0.6989750085 C3 -0.3694294000 2 C2_1 C 1.3838584396 0.6046981521 0.7460731785 C3 0.4659746000 2 C4_1 C 1.4323709485 0.5748802847 0.6461189798 C3 -0.0094750000 2 N0_1 N 1.2762804301 0.5690026928 0.7980475224 N -0.5066723000 2 C7_1 C 1.5644408376 0.6990867401 0.7353654543 C3 -0.1393062000 2 C5_1 C 1.6107538800 0.6662138145 0.6375987832 C3 -0.1201610000 2 H4_1 H 1.3758143771 0.5238133207 0.6126766209 H 0.1201610000 0 C8_1 C 1.3158984995 0.6052368645 0.8499194850 C3 0.4517458000 2 H0_1 H 1.1458183281 0.4998939763 0.7961245195 H 0.3325750000 0 C6_1 C 1.6736004030 0.7290825818 0.6825451688 C3 -0.1201610000 2 H7_1 H 1.6229313167 0.7506322954 0.7685619014 H 0.1201610000 0 H5_1 H 1.7020172019 0.6902407600 0.5967421840 H 0.1201610000 0 S0_1 S 1.5130231445 0.7206734393 0.8643018877 S2 -0.0456008000 3 C9_1 C 1.1960002161 0.5510444920 0.8999652276 C3 -0.4854364000 2 H6_1 H 1.8108483291 0.8027440691 0.6761092175 H 0.1201610000 0 C11_1 C 1.4357417911 0.6996053390 0.9359867395 C3 0.0995224000 2 C0_1 C 1.0256337397 0.4530502717 0.9019126910 C2 0.5043514000 1 C10_1 C 1.2667094308 0.6062471155 0.9482825554 C3 -0.1193350000 2 C1_1 C 1.5497722037 0.7782681429 0.9750664259 C4 -0.1639421000 3 N2_1 N 0.8835288667 0.3713593878 0.9041041847 N -0.4826460000 1 H8_1 H 1.1962782177 0.5766306008 0.9910165313 H 0.1201610000 0 H1_1 H 1.4914225914 0.8831151509 0.9583228204 H 0.0677642000 0 H2_1 H 1.4723214762 0.7513801415 1.0177492141 H 0.0677642000 0 H3_1 H 1.7722943620 0.7614901576 0.9806457165 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_552 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 37.0583714246 _cell_length_b 7.2514688191 _cell_length_c 22.1734129326 _cell_angle_alpha 90.0000000000 _cell_angle_beta 54.0074333399 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8502954534 -0.3178732753 0.2214716901 S2 -0.0456008000 3 C8_0 C -0.9063076564 -0.2976128095 0.2930059612 C3 0.4517458000 2 C11_0 C -0.8584505848 -0.2759179778 0.1530722815 C3 0.0995224000 2 N0_0 N -0.9256049678 -0.3119443183 0.3676849413 N -0.5066723000 2 C9_0 C -0.9305043670 -0.2597687261 0.2638774037 C3 -0.4854364000 2 C1_0 C -0.8193014648 -0.2737320817 0.0730936925 C4 -0.1639421000 3 C10_0 C -0.9026761295 -0.2483733906 0.1842377123 C3 -0.1193350000 2 C2_0 C -0.9089704418 -0.3641409398 0.4063307841 C3 0.4659746000 2 H0_0 H -0.9596237058 -0.2874660825 0.4035064422 H 0.3325750000 0 C0_0 C -0.9768927705 -0.2284459390 0.3091417084 C2 0.5043514000 1 H1_0 H -0.8040229836 -0.4108423291 0.0530999896 H 0.0677642000 0 H2_0 H -0.7931962073 -0.1787354406 0.0632450068 H 0.0677642000 0 H3_0 H -0.8298825245 -0.2278098530 0.0385801284 H 0.0677642000 0 H8_0 H -0.9160422477 -0.2204712194 0.1525995177 H 0.1201610000 0 C3_0 C -0.9383311571 -0.3808755843 0.4860107577 C3 -0.3694294000 2 C7_0 C -0.8634826336 -0.4037811930 0.3722486624 C3 -0.1393062000 2 N2_0 N -1.0153605300 -0.1992971943 0.3470232777 N -0.4826460000 1 N1_0 N -0.9845562721 -0.3326892565 0.5290358360 N 0.6580224000 2 C4_0 C -0.9226511421 -0.4448940759 0.5264897430 C3 -0.0094750000 2 C6_0 C -0.8484340229 -0.4582039629 0.4137693401 C3 -0.1201610000 2 H7_0 H -0.8389800070 -0.3914982646 0.3122578886 H 0.1201610000 0 O0_0 O -1.0011205251 -0.2742894226 0.4960858720 O1 -0.3770620000 2 O1_0 O -1.0078891725 -0.3475395617 0.5981791080 O1 -0.3770620000 2 C5_0 C -0.8780097881 -0.4820320737 0.4911845323 C3 -0.1201610000 2 H4_0 H -0.9470073341 -0.4642352584 0.5861029877 H 0.1201610000 0 H6_0 H -0.8129306979 -0.4828802546 0.3849674125 H 0.1201610000 0 H5_0 H -0.8658355336 -0.5282670059 0.5228985130 H 0.1201610000 0 O1_1 O -0.7579451872 -0.4990658995 0.1754228210 O1 -0.3770620000 2 N1_1 N -0.7346553032 -0.4514291850 0.1963437256 N 0.6580224000 2 O0_1 O -0.7524399883 -0.4091447479 0.2640104355 O1 -0.3770620000 2 C3_1 C -0.6871994424 -0.4422622994 0.1436593148 C3 -0.3694294000 2 C2_1 C -0.6583533220 -0.3915305803 0.1643280361 C3 0.4659746000 2 C4_1 C -0.6697972123 -0.4862648723 0.0694401271 C3 -0.0094750000 2 N0_1 N -0.6759862830 -0.3545150573 0.2373887097 N -0.5066723000 2 C7_1 C -0.6122397105 -0.3817204176 0.1058877973 C3 -0.1393062000 2 C5_1 C -0.6245482140 -0.4759786900 0.0142277282 C3 -0.1201610000 2 H4_1 H -0.6932856884 -0.5296944534 0.0578991909 H 0.1201610000 0 C8_1 C -0.6563374959 -0.3216291078 0.2727119601 C3 0.4517458000 2 H0_1 H -0.7105457928 -0.3601163498 0.2705025118 H 0.3325750000 0 C6_1 C -0.5959086890 -0.4215946711 0.0329596915 C3 -0.1201610000 2 H7_1 H -0.5885086095 -0.3371721336 0.1166432063 H 0.1201610000 0 H5_1 H -0.6111032890 -0.5081936711 -0.0433410858 H 0.1201610000 0 S0_1 S -0.6000453427 -0.2974118039 0.2305013698 S2 -0.0456008000 3 C9_1 C -0.6801547595 -0.3045176306 0.3504765224 C3 -0.4854364000 2 H6_1 H -0.5602789076 -0.4073860087 -0.0104380153 H 0.1201610000 0 C11_1 C -0.6073122545 -0.2678224531 0.3146362230 C3 0.0995224000 2 C0_1 C -0.7267713555 -0.3267467664 0.3999314350 C2 0.5043514000 1 C10_1 C -0.6515852183 -0.2737115707 0.3731234393 C3 -0.1193350000 2 C1_1 C -0.5672470678 -0.2450765932 0.3144286863 C4 -0.1639421000 3 N2_1 N -0.7654312148 -0.3495654412 0.4405850608 N -0.4826460000 1 H8_1 H -0.6643911614 -0.2569693363 0.4313405163 H 0.1201610000 0 H1_1 H -0.5773886131 -0.2438804222 0.3718352275 H 0.0677642000 0 H2_1 H -0.5433757496 -0.3587268435 0.2848976533 H 0.0677642000 0 H3_1 H -0.5494950693 -0.1154245669 0.2875276839 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_553 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.3992817710 _cell_length_b 3.8659552742 _cell_length_c 15.2851016443 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.8595935802 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0883938471 0.4670023634 -0.8558558059 S2 -0.0456008000 3 C8_0 C -0.0983501232 0.5800165645 -0.9563523158 C3 0.4517458000 2 C11_0 C -0.0473340511 0.5892805008 -0.8917601617 C3 0.0995224000 2 N0_0 N -0.1286607844 0.5574185983 -0.9786896689 N -0.5066723000 2 C9_0 C -0.0704520564 0.7125085413 -1.0154183269 C3 -0.4854364000 2 C1_0 C -0.0235687863 0.5544705809 -0.8313686247 C4 -0.1639421000 3 C10_0 C -0.0417896371 0.7142709716 -0.9773334786 C3 -0.1193350000 2 C2_0 C -0.1586512547 0.4401202990 -0.9323845236 C3 0.4659746000 2 H0_0 H -0.1305081356 0.6560579080 -1.0406427854 H 0.3325750000 0 C0_0 C -0.0713711732 0.8369570549 -1.1014140686 C2 0.5043514000 1 H1_0 H 0.0004646497 0.6624678175 -0.8640805765 H 0.0677642000 0 H2_0 H -0.0199379514 0.2830801052 -0.8144261223 H 0.0677642000 0 H3_0 H -0.0326095843 0.6919753346 -0.7680692813 H 0.0677642000 0 H8_0 H -0.0178210603 0.8055576239 -1.0132493118 H 0.1201610000 0 C3_0 C -0.1874185764 0.4746816974 -0.9702604513 C3 -0.3694294000 2 C7_0 C -0.1632763998 0.2842849379 -0.8470101790 C3 -0.1393062000 2 N2_0 N -0.0724550254 0.9441356314 -1.1724640860 N -0.4826460000 1 N1_0 N -0.1865567095 0.6342690965 -1.0555840603 N 0.6580224000 2 C4_0 C -0.2184424000 0.3602988427 -0.9233155427 C3 -0.0094750000 2 C6_0 C -0.1940437135 0.1697102168 -0.8023306696 C3 -0.1201610000 2 H7_0 H -0.1424716354 0.2499023465 -0.8147084525 H 0.1201610000 0 O0_0 O -0.2127044969 0.6635517220 -1.0831581390 O1 -0.3770620000 2 O1_0 O -0.1593370933 0.7455875625 -1.1011111174 O1 -0.3770620000 2 C5_0 C -0.2219109001 0.2065996559 -0.8403444634 C3 -0.1201610000 2 H4_0 H -0.2396571078 0.4011916345 -0.9534653607 H 0.1201610000 0 H6_0 H -0.1963054538 0.0544775424 -0.7362773931 H 0.1201610000 0 H5_0 H -0.2460645736 0.1151545882 -0.8055254162 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_554 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8935539642 _cell_length_b 7.3534261780 _cell_length_c 81.7116646554 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.6714841504 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3095252867 0.3849598045 -0.6694384272 S2 -0.0456008000 3 C8_0 C 0.4627950643 0.1702868291 -0.6745034668 C3 0.4517458000 2 C11_0 C 0.4102482318 0.3597536146 -0.6490629120 C3 0.0995224000 2 N0_0 N 0.4279497610 0.0871153024 -0.6894439187 N -0.5066723000 2 C9_0 C 0.5911433823 0.0839744193 -0.6607939823 C3 -0.4854364000 2 C1_0 C 0.3420562921 0.5088566851 -0.6370123717 C4 -0.1639421000 3 C10_0 C 0.5561285712 0.1935497261 -0.6463742727 C3 -0.1193350000 2 C2_0 C 0.4072232250 0.1680251861 -0.7045395455 C3 0.4659746000 2 H0_0 H 0.3691513089 -0.0497665411 -0.6896063671 H 0.3325750000 0 C0_0 C 0.7498347566 -0.0882463628 -0.6615264626 C2 0.5043514000 1 H1_0 H 0.4550851395 0.6374586771 -0.6413945446 H 0.0677642000 0 H2_0 H 0.4529878531 0.4740349356 -0.6252753983 H 0.0677642000 0 H3_0 H 0.0653600703 0.5324934968 -0.6348965926 H 0.0677642000 0 H8_0 H 0.6451482700 0.1513391453 -0.6345182999 H 0.1201610000 0 C3_0 C 0.2677987476 0.0729969828 -0.7180362433 C3 -0.3694294000 2 C7_0 C 0.5257871624 0.3470213143 -0.7074677939 C3 -0.1393062000 2 N2_0 N 0.8897665549 -0.2292698681 -0.6621118426 N -0.4826460000 1 N1_0 N 0.1369620645 -0.1089706531 -0.7164867193 N 0.6580224000 2 C4_0 C 0.2457986990 0.1578180675 -0.7333787253 C3 -0.0094750000 2 C6_0 C 0.5063780702 0.4272136101 -0.7227155090 C3 -0.1201610000 2 H7_0 H 0.6438405925 0.4217296278 -0.6976590097 H 0.1201610000 0 O0_0 O -0.0225294165 -0.1758137503 -0.7280071550 O1 -0.3770620000 2 O1_0 O 0.1836218132 -0.1974892327 -0.7035082594 O1 -0.3770620000 2 C5_0 C 0.3634979080 0.3332358867 -0.7357765930 C3 -0.1201610000 2 H4_0 H 0.1326660124 0.0818075927 -0.7432182441 H 0.1201610000 0 H6_0 H 0.6100369422 0.5638157273 -0.7244649883 H 0.1201610000 0 H5_0 H 0.3459467762 0.3961730213 -0.7477603872 H 0.1201610000 0 H8_1 H 0.1340677924 0.2113513821 -0.6157658465 H 0.1201610000 0 C10_1 C 0.0174213113 0.1701710559 -0.6040283612 C3 -0.1193350000 2 C9_1 C 0.0162846989 0.2819174332 -0.5897402730 C3 -0.4854364000 2 C11_1 C -0.1377141905 0.0050725623 -0.6014752322 C3 0.0995224000 2 C0_1 C 0.1728840997 0.4539949706 -0.5889149646 C2 0.5043514000 1 C8_1 C -0.1493273567 0.1981020339 -0.5761344043 C3 0.4517458000 2 S0_1 S -0.2876995044 -0.0169047807 -0.5812578723 S2 -0.0456008000 3 C1_1 C -0.1872856270 -0.1441764840 -0.6134831023 C4 -0.1639421000 3 N2_1 N 0.3087255931 0.5957001800 -0.5880283629 N -0.4826460000 1 N0_1 N -0.1911214104 0.2832416943 -0.5612698634 N -0.5066723000 2 H1_1 H -0.4604703312 -0.1649638829 -0.6157842472 H 0.0677642000 0 H2_1 H -0.0517305177 -0.1113029761 -0.6251537093 H 0.0677642000 0 H3_1 H -0.0879021546 -0.2737161005 -0.6089892165 H 0.0677642000 0 C2_1 C -0.3430868692 0.2287941254 -0.5466606391 C3 0.4659746000 2 H0_1 H -0.0970715061 0.4149453725 -0.5604979789 H 0.3325750000 0 C3_1 C -0.3519717385 0.3498029772 -0.5328569570 C3 -0.3694294000 2 C7_1 C -0.4953564661 0.0558264737 -0.5442239192 C3 -0.1393062000 2 N1_1 N -0.1942490737 0.5263786695 -0.5333258851 N 0.6580224000 2 C4_1 C -0.5101924708 0.2966160676 -0.5178623171 C3 -0.0094750000 2 C6_1 C -0.6511836296 0.0064044799 -0.5293462750 C3 -0.1201610000 2 H7_1 H -0.4918919176 -0.0428426982 -0.5541329334 H 0.1201610000 0 O0_1 O -0.0498106516 0.5828014955 -0.5465710855 O1 -0.3770620000 2 O1_1 O -0.1974308652 0.6208134752 -0.5206429106 O1 -0.3770620000 2 C5_1 C -0.6607978524 0.1275653524 -0.5160510509 C3 -0.1201610000 2 H4_1 H -0.5116861232 0.3913457909 -0.5076799562 H 0.1201610000 0 H6_1 H -0.7686293832 -0.1277810062 -0.5281301665 H 0.1201610000 0 H5_1 H -0.7830178687 0.0901746403 -0.5043274904 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_555 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3557041064 _cell_length_b 8.0241273359 _cell_length_c 21.2259204662 _cell_angle_alpha 80.6982193809 _cell_angle_beta 81.9365853041 _cell_angle_gamma 75.3947140098 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2888414813 0.3189920767 0.3339776582 S2 -0.0456008000 3 C8_0 C 0.3620748290 0.1559409224 0.2853247274 C3 0.4517458000 2 C11_0 C 0.3404467064 0.1751901530 0.4030799489 C3 0.0995224000 2 N0_0 N 0.3521172885 0.1747744893 0.2202637599 N -0.5066723000 2 C9_0 C 0.4201545831 -0.0051036583 0.3225421651 C3 -0.4854364000 2 C1_0 C 0.3112325138 0.2391399168 0.4667475412 C4 -0.1639421000 3 C10_0 C 0.4068967173 0.0083833168 0.3893840304 C3 -0.1193350000 2 C2_0 C 0.3591898849 0.3158527694 0.1745995978 C3 0.4659746000 2 H0_0 H 0.3439245025 0.0681095597 0.2002365114 H 0.3325750000 0 C0_0 C 0.4813969858 -0.1622066706 0.2960359268 C2 0.5043514000 1 H1_0 H 0.1737808566 0.3303700555 0.4743825580 H 0.0677642000 0 H2_0 H 0.4198739344 0.3072011125 0.4716745645 H 0.0677642000 0 H3_0 H 0.3191205236 0.1284045356 0.5049325497 H 0.0677642000 0 H8_0 H 0.4445147579 -0.1034529040 0.4255246376 H 0.1201610000 0 C3_0 C 0.3287143659 0.3138378736 0.1095912890 C3 -0.3694294000 2 C7_0 C 0.4019477631 0.4666714390 0.1886423123 C3 -0.1393062000 2 N2_0 N 0.5323528000 -0.2926101910 0.2737537253 N -0.4826460000 1 N1_0 N 0.3023797046 0.1628871408 0.0874593193 N 0.6580224000 2 C4_0 C 0.3286983745 0.4614517624 0.0636570866 C3 -0.0094750000 2 C6_0 C 0.4074784656 0.6081231396 0.1423383673 C3 -0.1201610000 2 H7_0 H 0.4368149593 0.4722716588 0.2362438715 H 0.1201610000 0 O0_0 O 0.2701255577 0.1708258448 0.0308392390 O1 -0.3770620000 2 O1_0 O 0.3141812532 0.0232452398 0.1259488579 O1 -0.3770620000 2 C5_0 C 0.3665106034 0.6084927625 0.0796091210 C3 -0.1201610000 2 H4_0 H 0.3016836771 0.4533178304 0.0153204243 H 0.1201610000 0 H6_0 H 0.4450757860 0.7201035719 0.1551275403 H 0.1201610000 0 H5_0 H 0.3687290584 0.7224805078 0.0441491876 H 0.1201610000 0 O0_1 O -0.0147923417 0.6246543641 0.2549148844 O1 -0.3770620000 2 N1_1 N -0.0678037557 0.6651933207 0.1991224046 N 0.6580224000 2 O1_1 O -0.0875226408 0.5536841103 0.1678631120 O1 -0.3770620000 2 C3_1 C -0.1035928711 0.8444186066 0.1709988030 C3 -0.3694294000 2 C2_1 C -0.1009349430 0.9818670137 0.2060655344 C3 0.4659746000 2 C4_1 C -0.1426214222 0.8798530708 0.1066847518 C3 -0.0094750000 2 N0_1 N -0.0667787524 0.9466547592 0.2695186643 N -0.5066723000 2 C7_1 C -0.1338276076 1.1516469123 0.1724264952 C3 -0.1393062000 2 C5_1 C -0.1766446314 1.0480039193 0.0754087401 C3 -0.1201610000 2 H4_1 H -0.1442275572 0.7714841877 0.0821171345 H 0.1201610000 0 C8_1 C -0.1003228703 1.0541869019 0.3160388406 C3 0.4517458000 2 H0_1 H -0.0295576340 0.8139752334 0.2840058621 H 0.3325750000 0 C6_1 C -0.1704781188 1.1835380973 0.1087559958 C3 -0.1201610000 2 H7_1 H -0.1233324984 1.2602871263 0.1953445183 H 0.1201610000 0 H5_1 H -0.2044140838 1.0713668419 0.0253257999 H 0.1201610000 0 S0_1 S -0.2067211281 1.2732926690 0.3074310641 S2 -0.0456008000 3 C9_1 C -0.0594743266 0.9958157918 0.3797217232 C3 -0.4854364000 2 H6_1 H -0.1923417515 1.3168673974 0.0847889008 H 0.1201610000 0 C11_1 C -0.2021370499 1.2884080557 0.3879137759 C3 0.0995224000 2 C0_1 C 0.0365042628 0.8245394891 0.4002920590 C2 0.5043514000 1 C10_1 C -0.1203052626 1.1310560575 0.4197875942 C3 -0.1193350000 2 C1_1 C -0.2740878985 1.4585798899 0.4131814408 C4 -0.1639421000 3 N2_1 N 0.1191108979 0.6825742135 0.4173127292 N -0.4826460000 1 H8_1 H -0.1008560628 1.1124385757 0.4705224318 H 0.1201610000 0 H1_1 H -0.2607021982 1.4394556708 0.4648715974 H 0.0677642000 0 H2_1 H -0.1918843106 1.5528755372 0.3898266932 H 0.0677642000 0 H3_1 H -0.4228142104 1.5162689359 0.4052237692 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_556 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.8799963625 _cell_length_b 8.3441241625 _cell_length_c 9.1287568851 _cell_angle_alpha 113.7032500445 _cell_angle_beta 95.8215007979 _cell_angle_gamma 79.5777005521 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4241275870 0.2582143459 0.8905077950 S2 -0.0456008000 3 C8_0 C 0.3937967816 0.0412392157 0.8289711163 C3 0.4517458000 2 C11_0 C 0.2542285610 0.3435313981 0.9937268430 C3 0.0995224000 2 N0_0 N 0.4897640880 -0.1086055946 0.7415680295 N -0.5066723000 2 C9_0 C 0.2555510974 0.0374958837 0.8888138474 C3 -0.4854364000 2 C1_0 C 0.2069806703 0.5384427248 1.0749262761 C4 -0.1639421000 3 C10_0 C 0.1788551427 0.2100349812 0.9830146832 C3 -0.1193350000 2 C2_0 C 0.6131259939 -0.1334747762 0.6516448162 C3 0.4659746000 2 H0_0 H 0.4677702041 -0.2280766384 0.7378859200 H 0.3325750000 0 C0_0 C 0.1958449711 -0.1195600825 0.8538235495 C2 0.5043514000 1 H1_0 H 0.1924554535 0.6032142899 0.9895656631 H 0.0677642000 0 H2_0 H 0.2911684423 0.5999026386 1.1681617415 H 0.0677642000 0 H3_0 H 0.0973740622 0.5644348732 1.1322100426 H 0.0677642000 0 H8_0 H 0.0706657196 0.2325414491 1.0399803314 H 0.1201610000 0 C3_0 C 0.7008467017 -0.3064019064 0.5788813656 C3 -0.3694294000 2 C7_0 C 0.6593770805 0.0045585423 0.6232740778 C3 -0.1393062000 2 N2_0 N 0.1437630586 -0.2490437788 0.8236709331 N -0.4826460000 1 N1_0 N 0.6673620913 -0.4580710133 0.5991106830 N 0.6580224000 2 C4_0 C 0.8247227574 -0.3353805422 0.4823847348 C3 -0.0094750000 2 C6_0 C 0.7825623127 -0.0263550066 0.5286506192 C3 -0.1201610000 2 H7_0 H 0.5942188573 0.1372865176 0.6712468937 H 0.1201610000 0 O0_0 O 0.5481305195 -0.4441841072 0.6718044445 O1 -0.3770620000 2 O1_0 O 0.7558309163 -0.6009681498 0.5451807154 O1 -0.3770620000 2 C5_0 C 0.8661588018 -0.1968446933 0.4572433367 C3 -0.1201610000 2 H4_0 H 0.8838729778 -0.4702051152 0.4256060507 H 0.1201610000 0 H6_0 H 0.8109006570 0.0846208426 0.5082356421 H 0.1201610000 0 H5_0 H 0.9615341405 -0.2211173829 0.3812211698 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_557 _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 3.8548994166 _cell_length_b 14.3918223792 _cell_length_c 21.1649463295 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8267314773 1.0394893343 0.3583749761 S2 -0.0456008000 3 C8_0 C 0.9663378756 0.9260435047 0.3517677824 C3 0.4517458000 2 C11_0 C 0.6912444999 1.0243418213 0.4359914408 C3 0.0995224000 2 N0_0 N 1.1125706575 0.8850324267 0.2996089020 N -0.5066723000 2 C9_0 C 0.9021994117 0.8778577613 0.4082862497 C3 -0.4854364000 2 C1_0 C 0.5497757667 1.1050532333 0.4721143920 C4 -0.1639421000 3 C10_0 C 0.7449623187 0.9348071112 0.4555390147 C3 -0.1193350000 2 C2_0 C 1.2219995835 0.9212988463 0.2430513429 C3 0.4659746000 2 H0_0 H 1.1633435261 0.8144096298 0.3024240745 H 0.3325750000 0 C0_0 C 1.0010329470 0.7844163615 0.4167595787 C2 0.5043514000 1 H1_0 H 0.3535586988 1.1431203768 0.4448048822 H 0.0677642000 0 H2_0 H 0.7551896672 1.1552195224 0.4843273736 H 0.0677642000 0 H3_0 H 0.4314287644 1.0805053733 0.5162050381 H 0.0677642000 0 H8_0 H 0.6748916751 0.9078152165 0.5019212057 H 0.1201610000 0 C3_0 C 1.3799403286 0.8622506980 0.1965346815 C3 -0.3694294000 2 C7_0 C 1.1924850009 1.0163792476 0.2274123332 C3 -0.1393062000 2 N2_0 N 1.0917881407 0.7071409039 0.4220332104 N -0.4826460000 1 N1_0 N 1.4505890117 0.7660200584 0.2076647716 N 0.6580224000 2 C4_0 C 1.4847919164 0.8979797308 0.1376681720 C3 -0.0094750000 2 C6_0 C 1.2991458330 1.0500212297 0.1694340908 C3 -0.1201610000 2 H7_0 H 1.0868964017 1.0656564994 0.2611903230 H 0.1201610000 0 O0_0 O 1.3436454377 0.7282251114 0.2581746410 O1 -0.3770620000 2 O1_0 O 1.6196919713 0.7210062514 0.1676787280 O1 -0.3770620000 2 C5_0 C 1.4419658053 0.9907942597 0.1235915457 C3 -0.1201610000 2 H4_0 H 1.6034273089 0.8498304384 0.1045118825 H 0.1201610000 0 H6_0 H 1.2714133968 1.1236953342 0.1593303605 H 0.1201610000 0 H5_0 H 1.5237039582 1.0187525235 0.0782266972 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 35.4973851640 _cell_length_b 4.1800900700 _cell_length_c 35.5085153750 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.6626606479 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1681734333 1.1989227740 0.9771936204 S2 -0.0456008000 3 C8_0 C 0.1300059223 0.9759705626 0.9823636698 C3 0.4517458000 2 C11_0 C 0.1988089041 1.2426242735 1.0315318058 C3 0.0995224000 2 N0_0 N 0.0953188510 0.8564970961 0.9465435028 N -0.5066723000 2 C9_0 C 0.1409991689 0.9366358066 1.0252948223 C3 -0.4854364000 2 C1_0 C 0.2402163620 1.4171498648 1.0493282914 C4 -0.1639421000 3 C10_0 C 0.1801159143 1.0917160137 1.0529085892 C3 -0.1193350000 2 C2_0 C 0.0532751971 0.8990493674 0.9359122493 C3 0.4659746000 2 H0_0 H 0.1004452762 0.7369084491 0.9240635738 H 0.3325750000 0 C0_0 C 0.1168242358 0.7509888912 1.0394885809 C2 0.5043514000 1 H1_0 H 0.2399987653 1.6086645347 1.0280881404 H 0.0677642000 0 H2_0 H 0.2666437090 1.2541482906 1.0550731226 H 0.0677642000 0 H3_0 H 0.2469811540 1.5244363212 1.0800092780 H 0.0677642000 0 H8_0 H 0.1941676259 1.0878003709 1.0873981799 H 0.1201610000 0 C3_0 C 0.0197842491 0.7602976267 0.8984069168 C3 -0.3694294000 2 C7_0 C 0.0409496011 1.0887171268 0.9613569387 C3 -0.1393062000 2 N2_0 N 0.0968637294 0.5946748886 1.0511194682 N -0.4826460000 1 N1_0 N 0.0278894852 0.5614358062 0.8701731766 N 0.6580224000 2 C4_0 C -0.0231393929 0.8094446923 0.8883082351 C3 -0.0094750000 2 C6_0 C -0.0013426400 1.1326378752 0.9508455261 C3 -0.1201610000 2 H7_0 H 0.0653909260 1.2051813276 0.9895065392 H 0.1201610000 0 O0_0 O 0.0659838325 0.4997502238 0.8788663475 O1 -0.3770620000 2 O1_0 O -0.0026333796 0.4495787764 0.8376581572 O1 -0.3770620000 2 C5_0 C -0.0338873389 0.9912387717 0.9142608184 C3 -0.1201610000 2 H4_0 H -0.0471828129 0.6946318229 0.8598048226 H 0.1201610000 0 H6_0 H -0.0097818283 1.2821383366 0.9709391779 H 0.1201610000 0 H5_0 H -0.0668941397 1.0260060948 0.9070881287 H 0.1201610000 0 O0_1 O 0.1545429951 0.7729100317 0.8997626046 O1 -0.3770620000 2 N1_1 N 0.1560776424 0.6707112494 0.8676143677 N 0.6580224000 2 O1_1 O 0.1860658966 0.4899609047 0.8707275302 O1 -0.3770620000 2 C3_1 C 0.1232470559 0.7574215760 0.8261445566 C3 -0.3694294000 2 C2_1 C 0.1222124511 0.6394141852 0.7877533496 C3 0.4659746000 2 C4_1 C 0.0913087523 0.9624564518 0.8247499181 C3 -0.0094750000 2 N0_1 N 0.1542137450 0.4446633941 0.7897961792 N -0.5066723000 2 C7_1 C 0.0872179679 0.7326588554 0.7492150116 C3 -0.1393062000 2 C5_1 C 0.0579314123 1.0530824890 0.7863457147 C3 -0.1201610000 2 H4_1 H 0.0935947765 1.0516247829 0.8544765230 H 0.1201610000 0 C8_1 C 0.1625355248 0.3116121339 0.7592633422 C3 0.4517458000 2 H0_1 H 0.1766379922 0.4063029765 0.8213000858 H 0.3325750000 0 C6_1 C 0.0559261146 0.9343065560 0.7484771651 C3 -0.1201610000 2 H7_1 H 0.0839528170 0.6421403766 0.7191747592 H 0.1201610000 0 H5_1 H 0.0341017603 1.2182344140 0.7861268631 H 0.1201610000 0 S0_1 S 0.1320371380 0.3339596723 0.7046227035 S2 -0.0456008000 3 C9_1 C 0.1992722865 0.1297133283 0.7692500577 C3 -0.4854364000 2 H6_1 H 0.0298249205 1.0015659856 0.7177904164 H 0.1201610000 0 C11_1 C 0.1680554093 0.1109312798 0.6949188139 C3 0.0995224000 2 C0_1 C 0.2297645359 0.0602855988 0.8113189955 C2 0.5043514000 1 C10_1 C 0.2017630122 0.0199591210 0.7323453900 C3 -0.1193350000 2 C1_1 C 0.1596574862 0.0350404301 0.6507304595 C4 -0.1639421000 3 N2_1 N 0.2550044323 0.0013060495 0.8463220079 N -0.4826460000 1 H8_1 H 0.2278818524 -0.1254146184 0.7339903000 H 0.1201610000 0 H1_1 H 0.1877033461 -0.0826701278 0.6516922989 H 0.0677642000 0 H2_1 H 0.1324890180 -0.1285375437 0.6347102686 H 0.0677642000 0 H3_1 H 0.1529483609 0.2501157728 0.6309114188 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_559 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8403805537 _cell_length_b 8.2060360942 _cell_length_c 10.9955762201 _cell_angle_alpha 84.9690113106 _cell_angle_beta 104.2235094029 _cell_angle_gamma 62.4101565585 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8948992862 0.8102606520 0.6252089497 S2 -0.0456008000 3 C8_0 C 1.1211068725 0.5967522871 0.6676937123 C3 0.4517458000 2 C11_0 C 0.8873866374 0.8514131905 0.4658947584 C3 0.0995224000 2 N0_0 N 1.2067853795 0.4705430187 0.7862995547 N -0.5066723000 2 C9_0 C 1.1881758419 0.5613826389 0.5614211040 C3 -0.4854364000 2 C1_0 C 0.7148053538 1.0234281666 0.3687352064 C4 -0.1639421000 3 C10_0 C 1.0528740639 0.7075400180 0.4470767102 C3 -0.1193350000 2 C2_0 C 1.2271903564 0.5122925542 0.9053259200 C3 0.4659746000 2 H0_0 H 1.2437083722 0.3320395831 0.7896733388 H 0.3325750000 0 C0_0 C 1.3701927880 0.3980700730 0.5688015357 C2 0.5043514000 1 H1_0 H 0.6984785838 1.1537509155 0.3966972475 H 0.0677642000 0 H2_0 H 0.5702784746 1.0258956245 0.3574764955 H 0.0677642000 0 H3_0 H 0.7393304305 1.0219686902 0.2747657136 H 0.0677642000 0 H8_0 H 1.0796010931 0.7066155359 0.3546526210 H 0.1201610000 0 C3_0 C 1.2637437557 0.3826546957 1.0171147938 C3 -0.3694294000 2 C7_0 C 1.2159810825 0.6851438256 0.9228121701 C3 -0.1393062000 2 N2_0 N 1.5225928841 0.2628373354 0.5766151540 N -0.4826460000 1 N1_0 N 1.2749276071 0.2040226956 1.0113831848 N 0.6580224000 2 C4_0 C 1.2849311058 0.4284861300 1.1382536985 C3 -0.0094750000 2 C6_0 C 1.2397021290 0.7271219517 1.0427048186 C3 -0.1201610000 2 H7_0 H 1.1923757626 0.7847237353 0.8396693281 H 0.1201610000 0 O0_0 O 1.2778812661 0.1480514600 0.9077750132 O1 -0.3770620000 2 O1_0 O 1.2804461367 0.1085262270 1.1082477886 O1 -0.3770620000 2 C5_0 C 1.2735859610 0.5985313091 1.1516109888 C3 -0.1201610000 2 H4_0 H 1.3112429379 0.3255824413 1.2202402491 H 0.1201610000 0 H6_0 H 1.2358228706 0.8597326451 1.0529813786 H 0.1201610000 0 H5_0 H 1.2955530428 0.6317625375 1.2458702769 H 0.1201610000 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 7.2505128183 _cell_length_b 3.9476441354 _cell_length_c 82.2068281662 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0900955574 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8020416567 0.9932463290 0.2061760509 S2 -0.0456008000 3 C8_0 C -1.0185972237 1.1427167983 0.2011361275 C3 0.4517458000 2 C11_0 C -0.8225176226 1.1229891476 0.2262924620 C3 0.0995224000 2 N0_0 N -1.1049830514 1.1214276711 0.1863353589 N -0.5066723000 2 C9_0 C -1.1017762983 1.2958414776 0.2146915552 C3 -0.4854364000 2 C1_0 C -0.6720436679 1.0574339410 0.2382450242 C4 -0.1639421000 3 C10_0 C -0.9882409283 1.2796615493 0.2288699910 C3 -0.1193350000 2 C2_0 C -1.0517488673 0.9839594901 0.1717781398 C3 0.4659746000 2 H0_0 H -1.2363742007 1.2246992746 0.1855410457 H 0.3325750000 0 C0_0 C -1.2747289784 1.4566661699 0.2138865273 C2 0.5043514000 1 H1_0 H -0.5393611894 1.1538985494 0.2338364548 H 0.0677642000 0 H2_0 H -0.6543219446 0.7851622633 0.2405160537 H 0.0677642000 0 H3_0 H -0.7041417404 1.1824824536 0.2498304979 H 0.0677642000 0 H8_0 H -1.0284815678 1.3853447655 0.2405540494 H 0.1201610000 0 C3_0 C -1.1722580288 1.0041345629 0.1579392338 C3 -0.3694294000 2 C7_0 C -0.8806425412 0.8196828702 0.1693978168 C3 -0.1393062000 2 N2_0 N -1.4172810145 1.5954198734 0.2129718940 N -0.4826460000 1 N1_0 N -1.3472017864 1.1738275325 0.1583789032 N 0.6580224000 2 C4_0 C -1.1207145658 0.8620226847 0.1429547619 C3 -0.0094750000 2 C6_0 C -0.8339244315 0.6762093716 0.1545878163 C3 -0.1201610000 2 H7_0 H -0.7820857599 0.8006109884 0.1793351180 H 0.1201610000 0 O0_0 O -1.4403740490 1.1965382067 0.1456417865 O1 -0.3770620000 2 O1_0 O -1.4040002160 1.3007293199 0.1716379343 O1 -0.3770620000 2 C5_0 C -0.9549730972 0.6937799672 0.1412523593 C3 -0.1201610000 2 H4_0 H -1.2155048740 0.8897162315 0.1327986845 H 0.1201610000 0 H6_0 H -0.7017253613 0.5465733567 0.1534482887 H 0.1201610000 0 H5_0 H -0.9206818438 0.5743749435 0.1297090945 H 0.1201610000 0 H4_1 H -0.7201390894 0.9016468170 0.1182886493 H 0.1201610000 0 C4_1 C -0.6269263928 0.8708449574 0.1080660476 C3 -0.0094750000 2 C3_1 C -0.6806682144 1.0089359520 0.0930392596 C3 -0.3694294000 2 C5_1 C -0.4611339676 0.7023808960 0.1097203707 C3 -0.1201610000 2 N1_1 N -0.8556511274 1.1784298570 0.0926420411 N 0.6580224000 2 C2_1 C -0.5623553969 0.9843670935 0.0791023576 C3 0.4659746000 2 C6_1 C -0.3422833473 0.6802750669 0.0962793292 C3 -0.1201610000 2 H5_1 H -0.4250713604 0.5862476858 0.1213087367 H 0.1201610000 0 O0_1 O -0.9141198125 1.3028117248 0.0793665677 O1 -0.3770620000 2 O1_1 O -0.9473709954 1.2033101211 0.1054250499 O1 -0.3770620000 2 N0_1 N -0.6178521048 1.1178829562 0.0645107652 N -0.5066723000 2 C7_1 C -0.3911550718 0.8197322285 0.0814204721 C3 -0.1393062000 2 H6_1 H -0.2101133335 0.5502532882 0.0973796742 H 0.1201610000 0 C8_1 C -0.5343571901 1.1336391934 0.0495892579 C3 0.4517458000 2 H0_1 H -0.7489186487 1.2222143843 0.0653833619 H 0.3325750000 0 H7_1 H -0.2943143819 0.7971847124 0.0713952623 H 0.1201610000 0 S0_1 S -0.3182482260 0.9844862037 0.0444221784 S2 -0.0456008000 3 C9_1 C -0.6206294494 1.2800347144 0.0359965458 C3 -0.4854364000 2 C11_1 C -0.3429604962 1.1053779698 0.0241961645 C3 0.0995224000 2 C0_1 C -0.7940004870 1.4393127657 0.0367433505 C2 0.5043514000 1 C10_1 C -0.5099441297 1.2582273562 0.0217023670 C3 -0.1193350000 2 C1_1 C -0.1934604122 1.0416101505 0.0121599501 C4 -0.1639421000 3 N2_1 N -0.9367162409 1.5777514271 0.0375079789 N -0.4826460000 1 H8_1 H -0.5548736680 1.3541935326 0.0099565010 H 0.1201610000 0 H1_1 H -0.2360258551 1.1350476706 0.0001486810 H 0.0677642000 0 H2_1 H -0.1612658109 0.7706031606 0.0111313307 H 0.0677642000 0 H3_1 H -0.0652555752 1.1698127317 0.0157244637 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 7.2451718041 _cell_length_b 3.9495354629 _cell_length_c 82.1080716330 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.3040711118 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1951778464 0.9932889347 0.7938595088 S2 -0.0456008000 3 C8_0 C 0.0217998279 0.8435755670 0.7988693802 C3 0.4517458000 2 C11_0 C -0.1761396223 0.8629163211 0.7737222640 C3 0.0995224000 2 N0_0 N 0.1094512600 0.8652361229 0.8136578477 N -0.5066723000 2 C9_0 C 0.1039754287 0.6898153714 0.7852933649 C3 -0.4854364000 2 C1_0 C -0.3273828533 0.9283579166 0.7617687924 C4 -0.1639421000 3 C10_0 C -0.0105863066 0.7058203838 0.7711201248 C3 -0.1193350000 2 C2_0 C 0.0574849073 1.0031497134 0.8282414602 C3 0.4659746000 2 H0_0 H 0.2410469877 0.7622100468 0.8144100320 H 0.3325750000 0 C0_0 C 0.2769487039 0.5285675383 0.7860923255 C2 0.5043514000 1 H1_0 H -0.3449967614 1.2004442260 0.7594680493 H 0.0677642000 0 H2_0 H -0.4599969307 0.8325713188 0.7662062807 H 0.0677642000 0 H3_0 H -0.2960317915 0.8027314104 0.7501792014 H 0.0677642000 0 H8_0 H 0.0287704279 0.5996482421 0.7594224218 H 0.1201610000 0 C3_0 C 0.1794211727 0.9836966193 0.8420478646 C3 -0.3694294000 2 C7_0 C -0.1135589809 1.1672589165 0.8306810853 C3 -0.1393062000 2 N2_0 N 0.4195370357 0.3895525434 0.7870212578 N -0.4826460000 1 N1_0 N 0.3546513767 0.8148816692 0.8415456548 N 0.6580224000 2 C4_0 C 0.1291236498 1.1258509557 0.8570648400 C3 -0.0094750000 2 C6_0 C -0.1589702114 1.3110269791 0.8455191588 C3 -0.1201610000 2 H7_0 H -0.2131279654 1.1858621003 0.8207696554 H 0.1201610000 0 O0_0 O 0.4492574256 0.7934578754 0.8542577446 O1 -0.3770620000 2 O1_0 O 0.4103386148 0.6875442539 0.8282632162 O1 -0.3770620000 2 C5_0 C -0.0366538386 1.2937348306 0.8588287581 C3 -0.1201610000 2 H4_0 H 0.2250121763 1.0986632921 0.8671923184 H 0.1201610000 0 H6_0 H -0.2911535336 1.4406459769 0.8467000357 H 0.1201610000 0 H5_0 H -0.0700475320 1.4129795183 0.8703988771 H 0.1201610000 0 H4_1 H -0.2804349031 0.1089813878 0.8817570119 H 0.1201610000 0 C4_1 C -0.3736891401 0.1382165454 0.8919735631 C3 -0.0094750000 2 C3_1 C -0.3199794763 -0.0022841775 0.9069849004 C3 -0.3694294000 2 C5_1 C -0.5396002494 0.3068918794 0.8903252147 C3 -0.1201610000 2 N1_1 N -0.1449881508 -0.1722222202 0.9073782953 N 0.6580224000 2 C2_1 C -0.4383775580 0.0202406061 0.9209080454 C3 0.4659746000 2 C6_1 C -0.6586790911 0.3264651955 0.9037425807 C3 -0.1201610000 2 H5_1 H -0.5755245591 0.4252637133 0.8787609657 H 0.1201610000 0 O0_1 O -0.0863183931 -0.2978189127 0.9206566393 O1 -0.3770620000 2 O1_1 O -0.0535418918 -0.1964003684 0.8945899202 O1 -0.3770620000 2 N0_1 N -0.3827989182 -0.1150458542 0.9354949282 N -0.5066723000 2 C7_1 C -0.6098059991 0.1847376337 0.9185835791 C3 -0.1393062000 2 H6_1 H -0.7910085883 0.4563416460 0.9026388743 H 0.1201610000 0 C8_1 C -0.4662154789 -0.1321788381 0.9504080712 C3 0.4517458000 2 H0_1 H -0.2515746143 -0.2189434378 0.9346369866 H 0.3325750000 0 H7_1 H -0.7068197382 0.2053660940 0.9285905921 H 0.1201610000 0 S0_1 S -0.6823237529 0.0168148325 0.9555684419 S2 -0.0456008000 3 C9_1 C -0.3797076799 -0.2797403270 0.9640058247 C3 -0.4854364000 2 C11_1 C -0.6572087742 -0.1054029763 0.9758048658 C3 0.0995224000 2 C0_1 C -0.2063632487 -0.4393473341 0.9632529155 C2 0.5043514000 1 C10_1 C -0.4901513439 -0.2587425091 0.9783028815 C3 -0.1193350000 2 C1_1 C -0.8064647329 -0.0420919599 0.9878467390 C4 -0.1639421000 3 N2_1 N -0.0636928316 -0.5780860547 0.9624722467 N -0.4826460000 1 H8_1 H -0.4449936070 -0.3556116296 0.9900534628 H 0.1201610000 0 H1_1 H -0.9348759477 -0.1700846478 0.9842561818 H 0.0677642000 0 H2_1 H -0.8386402683 0.2287498364 0.9888972107 H 0.0677642000 0 H3_1 H -0.7635067333 -0.1358999082 0.9998689087 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_562 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1077489025 _cell_length_b 12.0458839510 _cell_length_c 46.6147466393 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.9920162428 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9887607615 0.8476642554 -0.6643922330 S2 -0.0456008000 3 C8_0 C -1.2058497692 0.9528155183 -0.6817933379 C3 0.4517458000 2 C11_0 C -1.0314425488 0.7582855639 -0.6935429320 C3 0.0995224000 2 N0_0 N -1.2777871596 1.0465017693 -0.6663413601 N -0.5066723000 2 C9_0 C -1.3037619660 0.9199507667 -0.7097146493 C3 -0.4854364000 2 C1_0 C -0.8992285019 0.6431449238 -0.6918424551 C4 -0.1639421000 3 C10_0 C -1.2006543657 0.8092146580 -0.7159773182 C3 -0.1193350000 2 C2_0 C -1.3260071008 1.1533631397 -0.6760511629 C3 0.4659746000 2 H0_0 H -1.3411607602 1.0373904178 -0.6453465886 H 0.3325750000 0 C0_0 C -1.5028382587 0.9840596111 -0.7288732958 C2 0.5043514000 1 H1_0 H -1.0145439972 0.5948445068 -0.6750784596 H 0.0677642000 0 H2_0 H -0.6357472512 0.6432818104 -0.6864451975 H 0.0677642000 0 H3_0 H -0.9457480748 0.6018779144 -0.7126251072 H 0.0677642000 0 H8_0 H -1.2622156117 0.7673351673 -0.7362341317 H 0.1201610000 0 C3_0 C -1.4974218711 1.2323368740 -0.6595620365 C3 -0.3694294000 2 C7_0 C -1.2041197370 1.1904711367 -0.7021086836 C3 -0.1393062000 2 N2_0 N -1.6700689374 1.0367711685 -0.7447866393 N -0.4826460000 1 N1_0 N -1.6329184689 1.2036496416 -0.6328205108 N 0.6580224000 2 C4_0 C -1.5473036769 1.3415388747 -0.6694114128 C3 -0.0094750000 2 C6_0 C -1.2535256888 1.2986395295 -0.7112963890 C3 -0.1201610000 2 H7_0 H -1.0624988173 1.1336695764 -0.7146895009 H 0.1201610000 0 O0_0 O -1.5587894542 1.1112107184 -0.6211303827 O1 -0.3770620000 2 O1_0 O -1.8222266203 1.2695037660 -0.6216077358 O1 -0.3770620000 2 C5_0 C -1.4272457638 1.3748827774 -0.6951516228 C3 -0.1201610000 2 H4_0 H -1.6839133975 1.3975694564 -0.6562666889 H 0.1201610000 0 H6_0 H -1.1516195524 1.3255090713 -0.7312695463 H 0.1201610000 0 H5_0 H -1.4642050946 1.4593482730 -0.7028814176 H 0.1201610000 0 H0_1 H -0.6741882471 0.7423184092 -0.6044450448 H 0.3325750000 0 N0_1 N -0.7312544457 0.7347130869 -0.5832339213 N -0.5066723000 2 C2_1 C -0.6707001797 0.6292114918 -0.5729205880 C3 0.4659746000 2 C8_1 C -0.8045410533 0.8292148277 -0.5682308243 C3 0.4517458000 2 C3_1 C -0.4961906861 0.5508657247 -0.5893398423 C3 -0.3694294000 2 C7_1 C -0.7823797023 0.5929972846 -0.5463917721 C3 -0.1393062000 2 S0_1 S -1.0238091556 0.9327619712 -0.5861963689 S2 -0.0456008000 3 C9_1 C -0.7085809331 0.8642873972 -0.5404632952 C3 -0.4854364000 2 N1_1 N -0.3682851630 0.5791689730 -0.6164443173 N 0.6580224000 2 C4_1 C -0.4356196454 0.4427786151 -0.5790736089 C3 -0.0094750000 2 C6_1 C -0.7215468024 0.4859415999 -0.5367456099 C3 -0.1201610000 2 H7_1 H -0.9257032247 0.6494615280 -0.5338597055 H 0.1201610000 0 C11_1 C -0.9845829111 1.0242666946 -0.5574554081 C3 0.0995224000 2 C0_1 C -0.5042407934 0.8045100396 -0.5207687605 C2 0.5043514000 1 C10_1 C -0.8162668085 0.9749178372 -0.5347750335 C3 -0.1193350000 2 O0_1 O -0.4560392815 0.6693148305 -0.6286715391 O1 -0.3770620000 2 O1_1 O -0.1721692591 0.5151576039 -0.6274470149 O1 -0.3770620000 2 C5_1 C -0.5469842759 0.4101738171 -0.5529339837 C3 -0.1201610000 2 H4_1 H -0.2979977063 0.3870568972 -0.5922263653 H 0.1201610000 0 H6_1 H -0.8136687352 0.4588596144 -0.5163902074 H 0.1201610000 0 C1_1 C -1.1160102015 1.1394290670 -0.5595149070 C4 -0.1639421000 3 N2_1 N -0.3302141189 0.7578234975 -0.5041106920 N -0.4826460000 1 H8_1 H -0.7620965403 1.0174208505 -0.5145101516 H 0.1201610000 0 H5_1 H -0.5029204087 0.3266681878 -0.5447778908 H 0.1201610000 0 H1_1 H -1.0653231046 1.1820637413 -0.5389616203 H 0.0677642000 0 H2_1 H -1.3801127224 1.1397378701 -0.5645884846 H 0.0677642000 0 H3_1 H -1.0017884966 1.1865559705 -0.5765460041 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_563 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 48.8619769988 _cell_length_b 3.9493941667 _cell_length_c 24.9298196343 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.6292397608 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4624042097 -0.2479492460 0.6987712461 S2 -0.0456008000 3 C8_0 C -0.4421054884 -0.4206908258 0.7391205724 C3 0.4517458000 2 C11_0 C -0.4352473823 -0.2779343051 0.6379001944 C3 0.0995224000 2 N0_0 N -0.4553607273 -0.4911372369 0.7941187766 N -0.5066723000 2 C9_0 C -0.4147227731 -0.4902768973 0.7063391168 C3 -0.4854364000 2 C1_0 C -0.4392901186 -0.1770771345 0.5829425168 C4 -0.1639421000 3 C10_0 C -0.4113284713 -0.4065838396 0.6490023142 C3 -0.1193350000 2 C2_0 C -0.4457288983 -0.4509279341 0.8406792981 C3 0.4659746000 2 H0_0 H -0.4757193943 -0.5881567106 0.8039467171 H 0.3325750000 0 C0_0 C -0.3931049346 -0.6510857210 0.7247477641 C2 0.5043514000 1 H1_0 H -0.4443602534 0.0927743795 0.5816829501 H 0.0677642000 0 H2_0 H -0.4569258115 -0.3158611711 0.5734628185 H 0.0677642000 0 H3_0 H -0.4197120913 -0.2289652883 0.5504534709 H 0.0677642000 0 H8_0 H -0.3918748978 -0.4530579160 0.6166324715 H 0.1201610000 0 C3_0 C -0.4623448081 -0.5667534387 0.8938024943 C3 -0.3694294000 2 C7_0 C -0.4198101299 -0.2885648457 0.8391483902 C3 -0.1393062000 2 N2_0 N -0.3747395038 -0.7882649167 0.7382393934 N -0.4826460000 1 N1_0 N -0.4892026384 -0.7329634459 0.9009317545 N 0.6580224000 2 C4_0 C -0.4527702952 -0.5249445812 0.9418520327 C3 -0.0094750000 2 C6_0 C -0.4108506847 -0.2494431421 0.8869912538 C3 -0.1201610000 2 H7_0 H -0.4069432710 -0.1874752683 0.7999870415 H 0.1201610000 0 O0_0 O -0.4989528244 -0.7762362642 0.8588488759 O1 -0.3770620000 2 O1_0 O -0.5024661741 -0.8330839293 0.9478241737 O1 -0.3770620000 2 C5_0 C -0.4270903942 -0.3693595553 0.9387530784 C3 -0.1201610000 2 H4_0 H -0.4663036574 -0.6186004528 0.9809357162 H 0.1201610000 0 H6_0 H -0.3908952739 -0.1183364269 0.8843175262 H 0.1201610000 0 H5_0 H -0.4193947470 -0.3379514675 0.9756240209 H 0.1201610000 0 H8_1 H -0.3567013998 -0.0723794865 0.6359564502 H 0.1201610000 0 C10_1 C -0.3374791302 -0.1167151145 0.6028754285 C3 -0.1193350000 2 C9_1 C -0.3346976433 -0.0287548079 0.5458683183 C3 -0.4854364000 2 C11_1 C -0.3132757452 -0.2467550380 0.6126524779 C3 0.0995224000 2 C0_1 C -0.3565366994 0.1331963982 0.5282842519 C2 0.5043514000 1 C8_1 C -0.3075056884 -0.0966975679 0.5119825030 C3 0.4517458000 2 S0_1 S -0.2866451529 -0.2711287247 0.5509736248 S2 -0.0456008000 3 C1_1 C -0.3083005707 -0.3520324480 0.6667149869 C4 -0.1639421000 3 N2_1 N -0.3749289313 0.2706447709 0.5149035980 N -0.4826460000 1 N0_1 N -0.2947667081 -0.0229519238 0.4568820666 N -0.5066723000 2 H1_1 H -0.3025870714 -0.6208672353 0.6666124674 H 0.0677642000 0 H2_1 H -0.2908381494 -0.2066140809 0.6757408104 H 0.0677642000 0 H3_1 H -0.3277297463 -0.3102179252 0.7001238463 H 0.0677642000 0 C2_1 C -0.3050942320 -0.0554560210 0.4110163206 C3 0.4659746000 2 H0_1 H -0.2743432401 0.0718870582 0.4463808161 H 0.3325750000 0 C3_1 C -0.2892556467 0.0706899540 0.3579889398 C3 -0.3694294000 2 C7_1 C -0.3310770378 -0.2182353799 0.4132571982 C3 -0.1393062000 2 N1_1 N -0.2626483138 0.2424343083 0.3504188848 N 0.6580224000 2 C4_1 C -0.2995240614 0.0357366671 0.3106615983 C3 -0.0094750000 2 C6_1 C -0.3407602350 -0.2495599480 0.3661246610 C3 -0.1201610000 2 H7_1 H -0.3433832889 -0.3262403468 0.4523502740 H 0.1201610000 0 O0_1 O -0.2516186289 0.2652897043 0.3911620156 O1 -0.3770620000 2 O1_1 O -0.2508541097 0.3692276597 0.3045099311 O1 -0.3770620000 2 C5_1 C -0.3251990630 -0.1214343808 0.3144091434 C3 -0.1201610000 2 H4_1 H -0.2864696143 0.1339241830 0.2714901633 H 0.1201610000 0 H6_1 H -0.3607166861 -0.3817392764 0.3692798805 H 0.1201610000 0 H5_1 H -0.3334232576 -0.1477479520 0.2780896582 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_564 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3377307485 _cell_length_b 10.9472593844 _cell_length_c 13.9991111424 _cell_angle_alpha 86.5111307311 _cell_angle_beta 87.1380363556 _cell_angle_gamma 109.8111574158 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0105154278 0.2508149308 0.4406555307 S2 -0.0456008000 3 C8_0 C -0.1222896187 0.2785711378 0.3460413036 C3 0.4517458000 2 C11_0 C 0.1164005783 0.4136089517 0.4389779127 C3 0.0995224000 2 N0_0 N -0.2496998312 0.1868862376 0.3049239196 N -0.5066723000 2 C9_0 C -0.0607704111 0.4116822130 0.3143058074 C3 -0.4854364000 2 C1_0 C 0.2490554120 0.4530477698 0.5095527359 C4 -0.1639421000 3 C10_0 C 0.0743259823 0.4866234536 0.3681649982 C3 -0.1193350000 2 C2_0 C -0.3315695714 0.0567931862 0.3301071841 C3 0.4659746000 2 H0_0 H -0.3004241987 0.2186110311 0.2463471315 H 0.3325750000 0 C0_0 C -0.1272703971 0.4642663975 0.2378409471 C2 0.5043514000 1 H1_0 H 0.3654743044 0.4348559618 0.4844401581 H 0.0677642000 0 H2_0 H 0.2040149385 0.3981571970 0.5797418204 H 0.0677642000 0 H3_0 H 0.2831918889 0.5568319177 0.5203988482 H 0.0677642000 0 H8_0 H 0.1334160508 0.5918541255 0.3550848053 H 0.1201610000 0 C3_0 C -0.4561791743 -0.0211280896 0.2710907729 C3 -0.3694294000 2 C7_0 C -0.2995156091 -0.0082170913 0.4135441697 C3 -0.1393062000 2 N2_0 N -0.1825162499 0.5069712619 0.1736588172 N -0.4826460000 1 N1_0 N -0.5104226585 0.0326096320 0.1882422482 N 0.6580224000 2 C4_0 C -0.5325727567 -0.1563169425 0.2930540232 C3 -0.0094750000 2 C6_0 C -0.3772323902 -0.1411311556 0.4342102774 C3 -0.1201610000 2 H7_0 H -0.2162139921 0.0463400360 0.4650942698 H 0.1201610000 0 O0_0 O -0.4481916604 0.1540495039 0.1651444341 O1 -0.3770620000 2 O1_0 O -0.6193839865 -0.0413787961 0.1402036135 O1 -0.3770620000 2 C5_0 C -0.4918665620 -0.2169191573 0.3727751439 C3 -0.1201610000 2 H4_0 H -0.6253690486 -0.2103781724 0.2454505903 H 0.1201610000 0 H6_0 H -0.3523439143 -0.1865949318 0.5005696461 H 0.1201610000 0 H5_0 H -0.5504131278 -0.3217443648 0.3888633518 H 0.1201610000 0 O1_1 O -0.0346668919 0.2107494340 0.6809006053 O1 -0.3770620000 2 N1_1 N -0.0667579260 0.0949821831 0.7115669936 N 0.6580224000 2 O0_1 O -0.1722971942 0.0023222383 0.6725473762 O1 -0.3770620000 2 C3_1 C 0.0187173489 0.0657887277 0.7916903611 C3 -0.3694294000 2 C2_1 C -0.0149144636 -0.0646391799 0.8329532411 C3 0.4659746000 2 C4_1 C 0.1392995261 0.1723782539 0.8288805890 C3 -0.0094750000 2 N0_1 N -0.1425016345 -0.1665899490 0.8012902290 N -0.5066723000 2 C7_1 C 0.0884690823 -0.0798382134 0.9065858990 C3 -0.1393062000 2 C5_1 C 0.2326453052 0.1534506430 0.9035834395 C3 -0.1201610000 2 H4_1 H 0.1559766326 0.2698415675 0.7978701719 H 0.1201610000 0 C8_1 C -0.2080277708 -0.2966645767 0.8314173996 C3 0.4517458000 2 H0_1 H -0.1968298225 -0.1358600599 0.7437210238 H 0.3325750000 0 C6_1 C 0.2092739920 0.0261185182 0.9409760008 C3 -0.1201610000 2 H7_1 H 0.0734596880 -0.1768043966 0.9376905995 H 0.1201610000 0 H5_1 H 0.3233036109 0.2369578385 0.9329511740 H 0.1201610000 0 S0_1 S -0.1453104826 -0.3765190484 0.9248119189 S2 -0.0456008000 3 C9_1 C -0.3415557376 -0.3858467411 0.7877326960 C3 -0.4854364000 2 H6_1 H 0.2850234548 0.0097887223 0.9985432195 H 0.1201610000 0 C11_1 C -0.2896051078 -0.5281191467 0.9037775658 C3 0.0995224000 2 C0_1 C -0.4180630002 -0.3495890106 0.7087469509 C2 0.5043514000 1 C10_1 C -0.3855652704 -0.5162853123 0.8296527252 C3 -0.1193350000 2 C1_1 C -0.2913328123 -0.6473611105 0.9618746300 C4 -0.1639421000 3 N2_1 N -0.4799843841 -0.3187411152 0.6423290582 N -0.4826460000 1 H8_1 H -0.4855752195 -0.5978814509 0.8042653771 H 0.1201610000 0 H1_1 H -0.3188220431 -0.6424009261 1.0387683558 H 0.0677642000 0 H2_1 H -0.1668095857 -0.6611327826 0.9528414487 H 0.0677642000 0 H3_1 H -0.3879643508 -0.7338342843 0.9382344281 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_565 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.1298867219 _cell_length_b 3.9229035417 _cell_length_c 16.0268601834 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.0209243038 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0890483207 0.9087117334 -0.8558823162 S2 -0.0456008000 3 C8_0 C -0.0992013267 0.9491130938 -0.9546304837 C3 0.4517458000 2 C11_0 C -0.0479354751 1.0974996888 -0.8922043307 C3 0.0995224000 2 N0_0 N -0.1294725723 0.8460336743 -0.9759680021 N -0.5066723000 2 C9_0 C -0.0714681570 1.1107960873 -1.0133950015 C3 -0.4854364000 2 C1_0 C -0.0242245117 1.1484039666 -0.8330488309 C4 -0.1639421000 3 C10_0 C -0.0426029518 1.1896725037 -0.9766612745 C3 -0.1193350000 2 C2_0 C -0.1586458630 0.6760658846 -0.9302246229 C3 0.4659746000 2 H0_0 H -0.1316079062 0.8992680385 -1.0379597409 H 0.3325750000 0 C0_0 C -0.0727271607 1.2001635856 -1.0977477120 C2 0.5043514000 1 H1_0 H 0.0001367971 1.2741334342 -0.8677351979 H 0.0677642000 0 H2_0 H -0.0170889067 0.9058781709 -0.8075005094 H 0.0677642000 0 H3_0 H -0.0368874725 1.3064405813 -0.7774865793 H 0.0677642000 0 H8_0 H -0.0186877748 1.3123356051 -1.0128061041 H 0.1201610000 0 C3_0 C -0.1871294616 0.6004608350 -0.9693064148 C3 -0.3694294000 2 C7_0 C -0.1625940987 0.5662199351 -0.8444652617 C3 -0.1393062000 2 N2_0 N -0.0737970603 1.2837091603 -1.1672732763 N -0.4826460000 1 N1_0 N -0.1867458591 0.6947949935 -1.0560563093 N 0.6580224000 2 C4_0 C -0.2174450611 0.4316856374 -0.9228874736 C3 -0.0094750000 2 C6_0 C -0.1925180931 0.3960161826 -0.8002086345 C3 -0.1201610000 2 H7_0 H -0.1418855896 0.6137346690 -0.8113641329 H 0.1201610000 0 O0_0 O -0.2121857582 0.6145971494 -1.0861745133 O1 -0.3770620000 2 O1_0 O -0.1607207272 0.8588947074 -1.1004366949 O1 -0.3770620000 2 C5_0 C -0.2203641319 0.3298325891 -0.8390770175 C3 -0.1201610000 2 H4_0 H -0.2386572628 0.3859828129 -0.9543354248 H 0.1201610000 0 H6_0 H -0.1942842289 0.3169895473 -0.7340631101 H 0.1201610000 0 H5_0 H -0.2439864883 0.1979693691 -0.8043086479 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 25.2227861778 _cell_length_b 3.9644077456 _cell_length_c 48.2989060450 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.0257735885 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0109501605 0.6700443721 -0.7883158721 S2 -0.0456008000 3 C8_0 C -0.0505199790 0.8390174279 -0.8089758876 C3 0.4517458000 2 C11_0 C 0.0419270825 0.6899381171 -0.8162044794 C3 0.0995224000 2 N0_0 N -0.0907751230 0.9116848034 -0.7955064205 N -0.5066723000 2 C9_0 C -0.0474839932 0.9002573134 -0.8370069553 C3 -0.4854364000 2 C1_0 C 0.1003971226 0.5869562100 -0.8121865800 C4 -0.1639421000 3 C10_0 C 0.0053526600 0.8120080683 -0.8405998527 C3 -0.1193350000 2 C2_0 C -0.1470447378 0.8742163060 -0.8053848632 C3 0.4659746000 2 H0_0 H -0.0790566689 1.0061176800 -0.7747753010 H 0.3325750000 0 C0_0 C -0.0886905775 1.0586101360 -0.8589334718 C2 0.5043514000 1 H1_0 H 0.1284122872 0.7179382806 -0.7938619397 H 0.0677642000 0 H2_0 H 0.1125372222 0.6468028488 -0.8317701563 H 0.0677642000 0 H3_0 H 0.1063041685 0.3159664040 -0.8077329712 H 0.0677642000 0 H8_0 H 0.0160780964 0.8467657385 -0.8607267164 H 0.1201610000 0 C3_0 C -0.1821447065 0.9983396134 -0.7888912235 C3 -0.3694294000 2 C7_0 C -0.1727055219 0.7081198867 -0.8314706509 C3 -0.1393062000 2 N2_0 N -0.1218233508 1.1940922530 -0.8774265202 N -0.4826460000 1 N1_0 N -0.1611238071 1.1745466248 -0.7621525168 N 0.6580224000 2 C4_0 C -0.2396593376 0.9558390923 -0.7985217043 C3 -0.0094750000 2 C6_0 C -0.2294266920 0.6698095019 -0.8405669015 C3 -0.1201610000 2 H7_0 H -0.1474925230 0.6025786130 -0.8443154217 H 0.1201610000 0 O0_0 O -0.1938291158 1.3007433475 -0.7500076794 O1 -0.3770620000 2 O1_0 O -0.1091787316 1.2003834304 -0.7514110212 O1 -0.3770620000 2 C5_0 C -0.2634360417 0.7935851916 -0.8242374749 C3 -0.1201610000 2 H4_0 H -0.2642110395 1.0512572863 -0.7849484929 H 0.1201610000 0 H6_0 H -0.2480451812 0.5366804124 -0.8606373679 H 0.1201610000 0 H5_0 H -0.3078415209 0.7574711034 -0.8318488036 H 0.1201610000 0 H8_1 H -0.0102747967 0.3515865488 -0.8894685714 H 0.1201610000 0 C10_1 C -0.0002344666 0.3835569993 -0.9098042358 C3 -0.1193350000 2 C9_1 C 0.0516930032 0.2856744837 -0.9140248234 C3 -0.4854364000 2 C11_1 C -0.0370030615 0.5101508387 -0.9339598723 C3 0.0995224000 2 C0_1 C 0.0927428184 0.1181982998 -0.8926687542 C2 0.5043514000 1 C8_1 C 0.0539647308 0.3450143288 -0.9421956936 C3 0.4517458000 2 S0_1 S -0.0072077695 0.5216685997 -0.9622679142 S2 -0.0456008000 3 C1_1 C -0.0950545666 0.6200612655 -0.9376834877 C4 -0.1639421000 3 N2_1 N 0.1257279444 -0.0266556391 -0.8747740210 N -0.4826460000 1 N0_1 N 0.0928772000 0.2607260594 -0.9562688241 N -0.5066723000 2 H1_1 H -0.1063484022 0.5733360592 -0.9176519648 H 0.0677642000 0 H2_1 H -0.1006417359 0.8892051976 -0.9430566411 H 0.0677642000 0 H3_1 H -0.1237293561 0.4789250060 -0.9551445731 H 0.0677642000 0 C2_1 C 0.1491932082 0.2961618988 -0.9475936218 C3 0.4659746000 2 H0_1 H 0.0796297033 0.1588129378 -0.9767035373 H 0.3325750000 0 C3_1 C 0.1822378500 0.1701133227 -0.9651699879 C3 -0.3694294000 2 C7_1 C 0.1769499438 0.4616249341 -0.9217981676 C3 -0.1393062000 2 N1_1 N 0.1588010906 -0.0029594068 -0.9917977047 N 0.6580224000 2 C4_1 C 0.2399301149 0.2087599488 -0.9567119988 C3 -0.0094750000 2 C6_1 C 0.2337367401 0.4972595267 -0.9139627710 C3 -0.1201610000 2 H7_1 H 0.1532436489 0.5679183823 -0.9081976054 H 0.1201610000 0 O0_1 O 0.1895146637 -0.1183101750 -1.0056925920 O1 -0.3770620000 2 O1_1 O 0.1066737445 -0.0383734814 -1.0008335873 O1 -0.3770620000 2 C5_1 C 0.2657315376 0.3708445384 -0.9312724378 C3 -0.1201610000 2 H4_1 H 0.2630129732 0.1074402995 -0.9707931235 H 0.1201610000 0 H6_1 H 0.2541428134 0.6292147949 -0.8940843419 H 0.1201610000 0 H5_1 H 0.3102428096 0.4042503609 -0.9245975318 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_567 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 38.2308509557 _cell_length_b 3.9843222326 _cell_length_c 15.4705562770 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.4157410219 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9087486569 0.8119421768 -0.1785741403 S2 -0.0456008000 3 C8_0 C -0.8991363939 0.7075789741 -0.2862721474 C3 0.4517458000 2 C11_0 C -0.9512410033 0.6551318328 -0.1775572400 C3 0.0995224000 2 N0_0 N -0.8687128307 0.7693403079 -0.3367456785 N -0.5066723000 2 C9_0 C -0.9281059231 0.5506719613 -0.3195402681 C3 -0.4854364000 2 C1_0 C -0.9753847868 0.6670058556 -0.0970473632 C4 -0.1639421000 3 C10_0 C -0.9574376430 0.5249767818 -0.2567626984 C3 -0.1193350000 2 C2_0 C -0.8378880629 0.9203627018 -0.3192315429 C3 0.4659746000 2 H0_0 H -0.8684470489 0.7034435648 -0.4017547407 H 0.3325750000 0 C0_0 C -0.9270629138 0.4292671987 -0.4051697704 C2 0.5043514000 1 H1_0 H -1.0001567108 0.5416392933 -0.1086315873 H 0.0677642000 0 H2_0 H -0.9812962397 0.9258026891 -0.0761099153 H 0.0677642000 0 H3_0 H -0.9637210840 0.5392804745 -0.0433550536 H 0.0677642000 0 H8_0 H -0.9821670952 0.4085555801 -0.2700724084 H 0.1201610000 0 C3_0 C -0.8111548665 0.9790960964 -0.3880213410 C3 -0.3694294000 2 C7_0 C -0.8305019511 1.0251043838 -0.2353379097 C3 -0.1393062000 2 N2_0 N -0.9252480184 0.3264032767 -0.4763707722 N -0.4826460000 1 N1_0 N -0.8145784915 0.8754118682 -0.4758624079 N 0.6580224000 2 C4_0 C -0.7795201260 1.1379396115 -0.3716193585 C3 -0.0094750000 2 C6_0 C -0.7991557945 1.1806843671 -0.2206415662 C3 -0.1201610000 2 H7_0 H -0.8492040156 0.9780829833 -0.1799464578 H 0.1201610000 0 O0_0 O -0.8415320768 0.7129234705 -0.4940288615 O1 -0.3770620000 2 O1_0 O -0.7906230612 0.9437360405 -0.5325272350 O1 -0.3770620000 2 C5_0 C -0.7733372444 1.2390304287 -0.2888514253 C3 -0.1201610000 2 H4_0 H -0.7601252377 1.1737064363 -0.4261931694 H 0.1201610000 0 H6_0 H -0.7948499246 1.2579881797 -0.1547943832 H 0.1201610000 0 H5_0 H -0.7486273058 1.3597503313 -0.2767606270 H 0.1201610000 0 H2_1 H -0.7411123542 1.0897913081 -0.0714827301 H 0.0677642000 0 C1_1 C -0.7219173555 0.9425859990 -0.1120374254 C4 -0.1639421000 3 C11_1 C -0.6962131125 0.7837395617 -0.0571270226 C3 0.0995224000 2 H1_1 H -0.7365478170 0.7524789416 -0.1460636426 H 0.0677642000 0 H3_1 H -0.7086769397 1.1066290828 -0.1613925446 H 0.0677642000 0 S0_1 S -0.6576332561 0.6122809568 -0.1050887753 S2 -0.0456008000 3 C10_1 C -0.6983076352 0.7392558462 0.0308320181 C3 -0.1193350000 2 C8_1 C -0.6444194745 0.4700246194 -0.0075161061 C3 0.4517458000 2 C9_1 C -0.6690810378 0.5623455331 0.0605882930 C3 -0.4854364000 2 H8_1 H -0.7200665379 0.8292621211 0.0742669212 H 0.1201610000 0 N0_1 N -0.6146659176 0.2912218676 0.0054404564 N -0.5066723000 2 C0_1 C -0.6657293592 0.4731047824 0.1475018540 C2 0.5043514000 1 C2_1 C -0.5885292747 0.1635057738 -0.0513177388 C3 0.4659746000 2 H0_1 H -0.6110443993 0.2217201871 0.0687812773 H 0.3325750000 0 N2_1 N -0.6630034810 0.3923207385 0.2194804367 N -0.4826460000 1 C3_1 C -0.5606909596 -0.0307287087 -0.0191409664 C3 -0.3694294000 2 C7_1 C -0.5873044797 0.2101410084 -0.1419327105 C3 -0.1393062000 2 N1_1 N -0.5604775728 -0.1263933076 0.0703036423 N 0.6580224000 2 C4_1 C -0.5328532004 -0.1502907691 -0.0756459078 C3 -0.0094750000 2 C6_1 C -0.5599001467 0.0857482007 -0.1966316522 C3 -0.1201610000 2 H7_1 H -0.6081144564 0.3453355802 -0.1709042901 H 0.1201610000 0 O0_1 O -0.5373227959 -0.3215816170 0.0925725635 O1 -0.3770620000 2 O1_1 O -0.5841155794 -0.0151437487 0.1250985023 O1 -0.3770620000 2 C5_1 C -0.5321361699 -0.0905111276 -0.1636616056 C3 -0.1201610000 2 H4_1 H -0.5123511556 -0.2961060583 -0.0485235234 H 0.1201610000 0 H6_1 H -0.5603157290 0.1257325431 -0.2661875638 H 0.1201610000 0 H5_1 H -0.5105729997 -0.1860928809 -0.2069028821 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_568 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.3397192036 _cell_length_b 3.8591234196 _cell_length_c 15.1608324014 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.0342923029 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4126977891 0.1811144919 -0.8393243663 S2 -0.0456008000 3 C8_0 C -0.4018322787 0.2935449893 -0.7316109645 C3 0.4517458000 2 C11_0 C -0.4532932826 0.3200122340 -0.8291238011 C3 0.0995224000 2 N0_0 N -0.3717484002 0.2248116592 -0.6896939168 N -0.5066723000 2 C9_0 C -0.4290834152 0.4350733435 -0.6896415085 C3 -0.4854364000 2 C1_0 C -0.4772883363 0.3086163887 -0.9061532105 C4 -0.1639421000 3 C10_0 C -0.4581914525 0.4456481851 -0.7461923474 C3 -0.1193350000 2 C2_0 C -0.3418908978 0.1504326723 -0.7265363942 C3 0.4659746000 2 H0_0 H -0.3711404163 0.1894983281 -0.6221163880 H 0.3325750000 0 C0_0 C -0.4275216455 0.5632380710 -0.6025943912 C2 0.5043514000 1 H1_0 H -0.4828804424 0.0420038282 -0.9271899071 H 0.0677642000 0 H2_0 H -0.4671708687 0.4439930184 -0.9629842533 H 0.0677642000 0 H3_0 H -0.5005849864 0.4344984726 -0.8888538976 H 0.0677642000 0 H8_0 H -0.4816679666 0.5530917815 -0.7261268758 H 0.1201610000 0 C3_0 C -0.3153263895 -0.0054966821 -0.6754480100 C3 -0.3694294000 2 C7_0 C -0.3358707401 0.2244111021 -0.8157420273 C3 -0.1393062000 2 N2_0 N -0.4264756237 0.6779885735 -0.5309995078 N -0.4826460000 1 N1_0 N -0.3181240160 -0.0896180210 -0.5837816183 N 0.6580224000 2 C4_0 C -0.2852004900 -0.0884809419 -0.7142562555 C3 -0.0094750000 2 C6_0 C -0.3059698651 0.1425632050 -0.8525087896 C3 -0.1201610000 2 H7_0 H -0.3545784465 0.3587710574 -0.8563162014 H 0.1201610000 0 O0_0 O -0.3431923320 0.0138015130 -0.5434310206 O1 -0.3770620000 2 O1_0 O -0.2956504151 -0.2618512372 -0.5457332874 O1 -0.3770620000 2 C5_0 C -0.2804756979 -0.0179164036 -0.8021312246 C3 -0.1201610000 2 H4_0 H -0.2658578466 -0.2096621646 -0.6731719877 H 0.1201610000 0 H6_0 H -0.3026249918 0.2056722168 -0.9215691905 H 0.1201610000 0 H5_0 H -0.2570388729 -0.0871050582 -0.8307744978 H 0.1201610000 0 H4_1 H -0.2364164164 0.3723319305 -0.9132369449 H 0.1201610000 0 C4_1 C -0.2176224610 0.4062026097 -0.9621297886 C3 -0.0094750000 2 C3_1 C -0.1875821249 0.5639696111 -0.9346491439 C3 -0.3694294000 2 C5_1 C -0.2230013530 0.3013211437 -1.0484809210 C3 -0.1201610000 2 N1_1 N -0.1846716484 0.6690968063 -0.8439700083 N 0.6580224000 2 C2_1 C -0.1617693781 0.6193205134 -0.9958907544 C3 0.4659746000 2 C6_1 C -0.1981987997 0.3596768600 -1.1095213639 C3 -0.1201610000 2 H5_1 H -0.2462575697 0.1759281447 -1.0683462519 H 0.1201610000 0 O0_1 O -0.2077702159 0.6031451094 -0.7939470947 O1 -0.3770620000 2 O1_1 O -0.1589832767 0.8305681003 -0.8162452920 O1 -0.3770620000 2 N0_1 N -0.1324468728 0.7677688812 -0.9675486740 N -0.5066723000 2 C7_1 C -0.1684563681 0.5154249196 -1.0840630490 C3 -0.1393062000 2 H6_1 H -0.2021333390 0.2834511306 -1.1782761161 H 0.1201610000 0 C8_1 C -0.1031566444 0.8213685230 -1.0085547828 C3 0.4517458000 2 H0_1 H -0.1330100440 0.8366962548 -0.9014163764 H 0.3325750000 0 H7_1 H -0.1505152250 0.5638355612 -1.1345075750 H 0.1201610000 0 S0_1 S -0.0932147960 0.6989678344 -1.1139484428 S2 -0.0456008000 3 C9_1 C -0.0758292204 0.9806533343 -0.9652820976 C3 -0.4854364000 2 C11_1 C -0.0526662581 0.8480668562 -1.1004232467 C3 0.0995224000 2 C0_1 C -0.0770845065 1.1104887309 -0.8787437288 C2 0.5043514000 1 C10_1 C -0.0474585914 0.9931310702 -1.0187424829 C3 -0.1193350000 2 C1_1 C -0.0287743037 0.8084114708 -1.1725414477 C4 -0.1639421000 3 N2_1 N -0.0788115700 1.2188457359 -0.8068316952 N -0.4826460000 1 H8_1 H -0.0242474255 1.1143012506 -0.9970318270 H 0.1201610000 0 H1_1 H -0.0049568414 0.9278129968 -1.1526528769 H 0.0677642000 0 H2_1 H -0.0243172387 0.5343575213 -1.1875979038 H 0.0677642000 0 H3_1 H -0.0382367705 0.9320488380 -1.2336683232 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_569 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1882299537 _cell_length_b 15.2177229443 _cell_length_c 20.2868454767 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.9009295738 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1805237082 0.7828630709 -0.8606760077 S2 -0.0456008000 3 C8_0 C -1.4018327655 0.7908960444 -0.8850374071 C3 0.4517458000 2 C11_0 C -1.1689794693 0.7297617676 -0.7832715715 C3 0.0995224000 2 N0_0 N -1.5073513338 0.8291687710 -0.9437692504 N -0.5066723000 2 C9_0 C -1.4638255443 0.7519892224 -0.8346549693 C3 -0.4854364000 2 C1_0 C -1.0001257852 0.7047342520 -0.7331714217 C4 -0.1639421000 3 C10_0 C -1.3296532123 0.7174769406 -0.7776543672 C3 -0.1193350000 2 C2_0 C -1.4751802001 0.8698454583 -0.9986047200 C3 0.4659746000 2 H0_0 H -1.6376949705 0.8284514060 -0.9495980615 H 0.3325750000 0 C0_0 C -1.6393277789 0.7505083953 -0.8399921986 C2 0.5043514000 1 H1_0 H -0.9148588090 0.6748170522 -0.7592838848 H 0.0677642000 0 H2_0 H -1.0195884089 0.6575677038 -0.6953445545 H 0.0677642000 0 H3_0 H -0.9320557609 0.7624830198 -0.7050216697 H 0.0677642000 0 H8_0 H -1.3536873427 0.6835174580 -0.7343478074 H 0.1201610000 0 C3_0 C -1.6139767006 0.9072070194 -1.0530976259 C3 -0.3694294000 2 C7_0 C -1.3089554614 0.8782778212 -1.0053642595 C3 -0.1393062000 2 N2_0 N -1.7855841704 0.7511482441 -0.8447136367 N -0.4826460000 1 N1_0 N -1.7884135621 0.9069589989 -1.0520151591 N 0.6580224000 2 C4_0 C -1.5833674469 0.9482435063 -1.1102528017 C3 -0.0094750000 2 C6_0 C -1.2814223750 0.9197443768 -1.0617609610 C3 -0.1201610000 2 H7_0 H -1.1983074649 0.8514529966 -0.9659479465 H 0.1201610000 0 O0_0 O -1.9011712832 0.9436120653 -1.1000928569 O1 -0.3770620000 2 O1_0 O -1.8251281868 0.8705253179 -1.0022622848 O1 -0.3770620000 2 C5_0 C -1.4191776565 0.9547706050 -1.1150901160 C3 -0.1201610000 2 H4_0 H -1.6927671459 0.9750907708 -1.1502051255 H 0.1201610000 0 H6_0 H -1.1506460626 0.9246953298 -1.0643428720 H 0.1201610000 0 H5_0 H -1.3983882927 0.9873072078 -1.1596495527 H 0.1201610000 0 H5_1 H -0.8452346672 0.9244994012 -0.7837255020 H 0.1201610000 0 C5_1 C -0.8706170559 0.9558701503 -0.7395733230 C3 -0.1201610000 2 C4_1 C -1.0356093666 0.9582900272 -0.7354386853 C3 -0.0094750000 2 C6_1 C -0.7375326931 0.9941700617 -0.6861411019 C3 -0.1201610000 2 C3_1 C -1.0718224030 0.9982725976 -0.6790525734 C3 -0.3694294000 2 H4_1 H -1.1418334587 0.9291794235 -0.7755422773 H 0.1201610000 0 C7_1 C -0.7696095670 1.0326013347 -0.6295944945 C3 -0.1393062000 2 H6_1 H -0.6063262049 0.9941700137 -0.6885395850 H 0.1201610000 0 N1_1 N -1.2481673899 0.9991552169 -0.6809613984 N 0.6580224000 2 C2_1 C -0.9368547118 1.0364222061 -0.6234665299 C3 0.4659746000 2 H7_1 H -0.6621883031 1.0614559792 -0.5898099459 H 0.1201610000 0 O0_1 O -1.2896528236 1.0350428806 -0.6320548695 O1 -0.3770620000 2 O1_1 O -1.3588202587 0.9645895520 -0.7310645826 O1 -0.3770620000 2 N0_1 N -0.9734214929 1.0740970032 -0.5684325728 N -0.5066723000 2 C8_1 C -0.8710716972 1.1137487533 -0.5095301228 C3 0.4517458000 2 H0_1 H -1.1043158482 1.0739242206 -0.5754889411 H 0.3325750000 0 S0_1 S -0.6500655140 1.1203534522 -0.4820719396 S2 -0.0456008000 3 C9_1 C -0.9376399555 1.1544971158 -0.4611490840 C3 -0.4854364000 2 C11_1 C -0.6444518666 1.1763156709 -0.4068325718 C3 0.0995224000 2 C0_1 C -1.1145154731 1.1586134415 -0.4693761555 C2 0.5043514000 1 C10_1 C -0.8069443310 1.1893393507 -0.4032557071 C3 -0.1193350000 2 C1_1 C -0.4769707282 1.2037952398 -0.3566816204 C4 -0.1639421000 3 N2_1 N -1.2618575661 1.1607568860 -0.4763054630 N -0.4826460000 1 H8_1 H -0.8344866033 1.2226823217 -0.3604973448 H 0.1201610000 0 H1_1 H -0.4742074280 1.2752217582 -0.3482874287 H 0.0677642000 0 H2_1 H -0.3694281743 1.1868708986 -0.3757214759 H 0.0677642000 0 H3_1 H -0.4567738592 1.1714830024 -0.3063721655 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_570 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8904802826 _cell_length_b 15.6980851714 _cell_length_c 19.4620225123 _cell_angle_alpha 86.2083718365 _cell_angle_beta 85.9425969657 _cell_angle_gamma 94.7058381936 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5440535475 0.1522827490 0.6640315792 S2 -0.0456008000 3 C8_0 C 0.4059326950 0.0452808608 0.6824222491 C3 0.4517458000 2 C11_0 C 0.7257001534 0.1348734242 0.5824747722 C3 0.0995224000 2 N0_0 N 0.2183531759 0.0085247297 0.7407191500 N -0.5066723000 2 C9_0 C 0.5012017624 -0.0022973079 0.6265964976 C3 -0.4854364000 2 C1_0 C 0.8953840098 0.2075310806 0.5357643652 C4 -0.1639421000 3 C10_0 C 0.6826196385 0.0498965261 0.5705721255 C3 -0.1193350000 2 C2_0 C 0.1094755935 0.0414796106 0.8011558635 C3 0.4659746000 2 H0_0 H 0.1309764325 -0.0557247056 0.7402271618 H 0.3325750000 0 C0_0 C 0.4114395020 -0.0910463378 0.6265906033 C2 0.5043514000 1 H1_0 H 1.0587491273 0.2517226483 0.5636213597 H 0.0677642000 0 H2_0 H 0.7023926769 0.2445188727 0.5114871894 H 0.0677642000 0 H3_0 H 1.0556739473 0.1825204528 0.4943630813 H 0.0677642000 0 H8_0 H 0.7759248419 0.0245850649 0.5227455429 H 0.1201610000 0 C3_0 C -0.1031104166 -0.0119596422 0.8529533616 C3 -0.3694294000 2 C7_0 C 0.1969589001 0.1269193131 0.8165174299 C3 -0.1393062000 2 N2_0 N 0.3281955767 -0.1645729566 0.6274884956 N -0.4826460000 1 N1_0 N -0.2325386207 -0.0979533293 0.8423842630 N 0.6580224000 2 C4_0 C -0.2015851263 0.0192761424 0.9167284583 C3 -0.0094750000 2 C6_0 C 0.0933593663 0.1566754472 0.8794029923 C3 -0.1201610000 2 H7_0 H 0.3549826353 0.1708885980 0.7792564676 H 0.1201610000 0 O0_0 O -0.1328463332 -0.1320368918 0.7881691132 O1 -0.3770620000 2 O1_0 O -0.4452285339 -0.1375513081 0.8869001304 O1 -0.3770620000 2 C5_0 C -0.1038438362 0.1025305566 0.9305338540 C3 -0.1201610000 2 H4_0 H -0.3575126374 -0.0246965416 0.9542529383 H 0.1201610000 0 H6_0 H 0.1718512126 0.2230040180 0.8883165380 H 0.1201610000 0 H5_0 H -0.1817857443 0.1257869301 0.9802783543 H 0.1201610000 0 O0_1 O 0.4534694511 0.3484348415 0.6059069478 O1 -0.3770620000 2 N1_1 N 0.3627108172 0.3945656622 0.6526104066 N 0.6580224000 2 O1_1 O 0.1674259966 0.3643143019 0.7048245282 O1 -0.3770620000 2 C3_1 C 0.4818605890 0.4838539584 0.6463345837 C3 -0.3694294000 2 C2_1 C 0.4072002809 0.5409215107 0.6989995304 C3 0.4659746000 2 C4_1 C 0.6759110135 0.5139476736 0.5845627847 C3 -0.0094750000 2 N0_1 N 0.2129797333 0.5107905528 0.7584633153 N -0.5066723000 2 C7_1 C 0.5437122593 0.6271239719 0.6857592122 C3 -0.1393062000 2 C5_1 C 0.8023836163 0.5988204553 0.5733478882 C3 -0.1201610000 2 H4_1 H 0.7197164111 0.4678933988 0.5462322478 H 0.1201610000 0 C8_1 C 0.1192947359 0.5493973808 0.8173277227 C3 0.4517458000 2 H0_1 H 0.1358401074 0.4460080571 0.7577131226 H 0.3325750000 0 C6_1 C 0.7376372977 0.6552259012 0.6249278953 C3 -0.1201610000 2 H7_1 H 0.4939031718 0.6739937562 0.7230897909 H 0.1201610000 0 H5_1 H 0.9509589760 0.6215911145 0.5252174783 H 0.1201610000 0 S0_1 S 0.2263079033 0.6543217982 0.8353414586 S2 -0.0456008000 3 C9_1 C -0.0808995623 0.5052478607 0.8735670983 C3 -0.4854364000 2 H6_1 H 0.8399588514 0.7221610782 0.6179163109 H 0.1201610000 0 C11_1 C 0.0167000333 0.6396119816 0.9176387963 C3 0.0995224000 2 C0_1 C -0.2257184698 0.4200025096 0.8730560625 C2 0.5043514000 1 C10_1 C -0.1329969926 0.5576912765 0.9299397549 C3 -0.1193350000 2 C1_1 C 0.0096362404 0.7107557491 0.9645497938 C4 -0.1639421000 3 N2_1 N -0.3550297570 0.3499390351 0.8726026940 N -0.4826460000 1 H8_1 H -0.2783755887 0.5349664198 0.9782836743 H 0.1201610000 0 H1_1 H -0.1075329768 0.7659589769 0.9411342052 H 0.0677642000 0 H2_1 H -0.1432925387 0.6879375483 1.0127576639 H 0.0677642000 0 H3_1 H 0.2701946703 0.7332231768 0.9775083228 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_571 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.3073441646 _cell_length_b 8.3510562275 _cell_length_c 27.2838077960 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.2191050093 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2463428254 0.3101926413 0.7480390771 S2 -0.0456008000 3 C8_0 C 0.3275319756 0.1361297764 0.7737152060 C3 0.4517458000 2 C11_0 C 0.1036728238 0.2108124250 0.7177130990 C3 0.0995224000 2 N0_0 N 0.4541316856 0.1215142812 0.8027084134 N -0.5066723000 2 C9_0 C 0.2444196859 0.0045934802 0.7590134827 C3 -0.4854364000 2 C1_0 C -0.0105597987 0.3034056171 0.6849824049 C4 -0.1639421000 3 C10_0 C 0.1178039773 0.0497294386 0.7273310329 C3 -0.1193350000 2 C2_0 C 0.5479674049 0.2336937961 0.8228120010 C3 0.4659746000 2 H0_0 H 0.4892521852 0.0064529551 0.8126283198 H 0.3325750000 0 C0_0 C 0.2845801349 -0.1545647484 0.7722682867 C2 0.5043514000 1 H1_0 H -0.0083396640 0.4264707249 0.6993876164 H 0.0677642000 0 H2_0 H -0.0973960112 0.2467426682 0.6858193996 H 0.0677642000 0 H3_0 H -0.0165983620 0.3117076704 0.6438911332 H 0.0677642000 0 H8_0 H 0.0409922942 -0.0363601404 0.7120709774 H 0.1201610000 0 C3_0 C 0.6765825264 0.1841041147 0.8503507060 C3 -0.3694294000 2 C7_0 C 0.5249078666 0.4002875388 0.8185158681 C3 -0.1393062000 2 N2_0 N 0.3186062726 -0.2869572986 0.7828585660 N -0.4826460000 1 N1_0 N 0.7135220192 0.0187250449 0.8572369162 N 0.6580224000 2 C4_0 C 0.7732653803 0.2974400870 0.8722366282 C3 -0.0094750000 2 C6_0 C 0.6215775606 0.5099650831 0.8403670640 C3 -0.1201610000 2 H7_0 H 0.4295657993 0.4473237695 0.7992470086 H 0.1201610000 0 O0_0 O 0.6286486585 -0.0883263466 0.8422276435 O1 -0.3770620000 2 O1_0 O 0.8281031592 -0.0169578255 0.8775126227 O1 -0.3770620000 2 C5_0 C 0.7467053626 0.4593984077 0.8675836464 C3 -0.1201610000 2 H4_0 H 0.8686384626 0.2539099477 0.8937122728 H 0.1201610000 0 H6_0 H 0.5992639842 0.6373414885 0.8369634469 H 0.1201610000 0 H5_0 H 0.8219122447 0.5460784403 0.8852732017 H 0.1201610000 0 H3_1 H 0.1062487246 0.1805065014 0.8251927889 H 0.0677642000 0 C1_1 C 0.1197513703 0.2224011537 0.8651473571 C4 -0.1639421000 3 C11_1 C 0.2408864830 0.3131484998 0.8887689601 C3 0.0995224000 2 H1_1 H 0.0394292475 0.2995678975 0.8629216922 H 0.0677642000 0 H2_1 H 0.1163073012 0.1172224057 0.8887142968 H 0.0677642000 0 S0_1 S 0.3822044294 0.2116760836 0.9203447176 S2 -0.0456008000 3 C10_1 C 0.2612158356 0.4746147494 0.8890087493 C3 -0.1193350000 2 C8_1 C 0.4705063416 0.3858247792 0.9338282867 C3 0.4517458000 2 C9_1 C 0.3910900368 0.5187221429 0.9143685039 C3 -0.4854364000 2 H8_1 H 0.1860792540 0.5616108213 0.8719080644 H 0.1201610000 0 N0_1 N 0.5987298424 0.4002800695 0.9597961337 N -0.5066723000 2 C0_1 C 0.4374936970 0.6769574267 0.9203715907 C2 0.5043514000 1 C2_1 C 0.6925209605 0.2891486161 0.9809286197 C3 0.4659746000 2 H0_1 H 0.6355298608 0.5153865458 0.9644047044 H 0.3325750000 0 N2_1 N 0.4785480284 0.8072987402 0.9265573804 N -0.4826460000 1 C3_1 C 0.8202821453 0.3402982490 1.0096042747 C3 -0.3694294000 2 C7_1 C 0.6706547203 0.1223971990 0.9760819013 C3 -0.1393062000 2 N1_1 N 0.8554802312 0.5057523510 1.0171991213 N 0.6580224000 2 C4_1 C 0.9176516914 0.2278004876 1.0318262491 C3 -0.0094750000 2 C6_1 C 0.7680603651 0.0137900384 0.9977621434 C3 -0.1201610000 2 H7_1 H 0.5767520188 0.0743589155 0.9544375212 H 0.1201610000 0 O0_1 O 0.7759438053 0.6114447914 0.9923090990 O1 -0.3770620000 2 O1_1 O 0.9633616034 0.5434506382 1.0481655019 O1 -0.3770620000 2 C5_1 C 0.8923761679 0.0656791775 1.0261768449 C3 -0.1201610000 2 H4_1 H 1.0133589145 0.2717734728 1.0525203089 H 0.1201610000 0 H6_1 H 0.7474392327 -0.1137860703 0.9921520804 H 0.1201610000 0 H5_1 H 0.9688799434 -0.0200807347 1.0428966138 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_572 _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 7.8037105166 _cell_length_b 5.5151176360 _cell_length_c 14.3273818266 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.2264174845 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1821041347 0.9625514362 0.8596014769 S2 -0.0456008000 3 C8_0 C 0.0424856023 0.9474458598 0.8092072586 C3 0.4517458000 2 C11_0 C -0.1799321375 0.7089336783 0.9314068184 C3 0.0995224000 2 N0_0 N 0.1400959902 1.0996529222 0.7418832509 N -0.5066723000 2 C9_0 C 0.1152566513 0.7495442415 0.8481863835 C3 -0.4854364000 2 C1_0 C -0.3457565021 0.6201566653 0.9970950602 C4 -0.1639421000 3 C10_0 C -0.0132392078 0.6162708856 0.9168530828 C3 -0.1193350000 2 C2_0 C 0.0927448565 1.2880473415 0.6903395532 C3 0.4659746000 2 H0_0 H 0.2755804989 1.0704595108 0.7218092523 H 0.3325750000 0 C0_0 C 0.2955317329 0.6887052167 0.8224426152 C2 0.5043514000 1 H1_0 H -0.3903512948 0.7383907679 1.0601088678 H 0.0677642000 0 H2_0 H -0.3231184716 0.4390516894 1.0231697931 H 0.0677642000 0 H3_0 H -0.4525871177 0.6077958444 0.9594086396 H 0.0677642000 0 H8_0 H 0.0187888182 0.4558738486 0.9536100280 H 0.1201610000 0 C3_0 C 0.2265962052 1.4244564668 0.6256065698 C3 -0.3694294000 2 C7_0 C -0.0836443839 1.3601884033 0.6984396889 C3 -0.1393062000 2 N2_0 N 0.4456086440 0.6367789167 0.8031987072 N -0.4826460000 1 N1_0 N 0.4119362084 1.3694334753 0.6101746361 N 0.6580224000 2 C4_0 C 0.1823447691 1.6238270622 0.5751016460 C3 -0.0094750000 2 C6_0 C -0.1250871779 1.5584857671 0.6485294710 C3 -0.1201610000 2 H7_0 H -0.1916749487 1.2603881711 0.7442114555 H 0.1201610000 0 O0_0 O 0.4599034188 1.1865627902 0.6508162007 O1 -0.3770620000 2 O1_0 O 0.5211098083 1.5039643043 0.5572612656 O1 -0.3770620000 2 C5_0 C 0.0078842360 1.6921665678 0.5867243458 C3 -0.1201610000 2 H4_0 H 0.2881833848 1.7230565803 0.5270445049 H 0.1201610000 0 H6_0 H -0.2633000056 1.6075177033 0.6578554617 H 0.1201610000 0 H5_0 H -0.0251722968 1.8480816958 0.5478216272 H 0.1201610000 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 7.2283272114 _cell_length_b 3.9537252695 _cell_length_c 82.6613181073 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.3488392117 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2997343117 0.5191915284 0.4555611364 S2 -0.0456008000 3 C8_0 C -1.5138857201 0.3654211943 0.4507052097 C3 0.4517458000 2 C11_0 C -1.3314198180 0.3997037527 0.4757624989 C3 0.0995224000 2 N0_0 N -1.5938661133 0.3786811711 0.4360158187 N -0.5066723000 2 C9_0 C -1.6045310849 0.2184759729 0.4643540166 C3 -0.4854364000 2 C1_0 C -1.1870085068 0.4668311332 0.4876508580 C4 -0.1639421000 3 C10_0 C -1.4989778409 0.2437529105 0.4784525670 C3 -0.1193350000 2 C2_0 C -1.5361548460 0.5112746283 0.4213354537 C3 0.4659746000 2 H0_0 H -1.7255902896 0.2751135068 0.4355158952 H 0.3325750000 0 C0_0 C -1.7773636234 0.0566559725 0.4637207645 C2 0.5043514000 1 H1_0 H -1.0556051230 0.3437074530 0.4839850325 H 0.0677642000 0 H2_0 H -1.2339852264 0.3702019151 0.4995978214 H 0.0677642000 0 H3_0 H -1.1578963173 0.7382727479 0.4887498478 H 0.0677642000 0 H8_0 H -1.5477217176 0.1481397489 0.4902158429 H 0.1201610000 0 C3_0 C -1.6563569557 0.4970355191 0.4080037703 C3 -0.3694294000 2 C7_0 C -1.3618259736 0.6669779948 0.4183787293 C3 -0.1393062000 2 N2_0 N -1.9196003026 -0.0830428751 0.4628841232 N -0.4826460000 1 N1_0 N -1.8377282751 0.3491502514 0.4093098430 N 0.6580224000 2 C4_0 C -1.5990628310 0.6259478495 0.3927375447 C3 -0.0094750000 2 C6_0 C -1.3088958933 0.7958384220 0.4032905239 C3 -0.1201610000 2 H7_0 H -1.2649910837 0.6863615764 0.4280201093 H 0.1201610000 0 O0_0 O -1.9382951492 0.3620735779 0.3974715074 O1 -0.3770620000 2 O1_0 O -1.8928757729 0.2056871087 0.4223994271 O1 -0.3770620000 2 C5_0 C -1.4268471846 0.7731981181 0.3902850029 C3 -0.1201610000 2 H4_0 H -1.6945594916 0.6051646028 0.3830096861 H 0.1201610000 0 H6_0 H -1.1740685243 0.9174928704 0.4016566108 H 0.1201610000 0 H5_0 H -1.3838890153 0.8717104995 0.3783930211 H 0.1201610000 0 H3_1 H -0.9498798043 0.0763768001 0.3732975935 H 0.0677642000 0 C1_1 C -0.9074377034 -0.0266831807 0.3613817133 C4 -0.1639421000 3 C11_1 C -1.0502062063 0.0550072187 0.3495546777 C3 0.0995224000 2 H1_1 H -0.7716967062 0.0784686307 0.3575818571 H 0.0677642000 0 H2_1 H -0.8900431603 -0.3015273258 0.3625093018 H 0.0677642000 0 S0_1 S -1.0222613170 -0.0690328892 0.3294107363 S2 -0.0456008000 3 C10_1 C -1.2151942633 0.2198279571 0.3523308728 C3 -0.1193350000 2 C8_1 C -1.2355996403 0.0902784912 0.3246854284 C3 0.4517458000 2 C9_1 C -1.3228349970 0.2437921795 0.3383324765 C3 -0.4854364000 2 H8_1 H -1.2586937979 0.3273363041 0.3640172581 H 0.1201610000 0 N0_1 N -1.3179015962 0.0730474740 0.3101081948 N -0.5066723000 2 C0_1 C -1.4955847771 0.4061066062 0.3377478811 C2 0.5043514000 1 C2_1 C -1.2614510164 -0.0631554074 0.2954656200 C3 0.4659746000 2 H0_1 H -1.4502543925 0.1740267661 0.3096990156 H 0.3325750000 0 N2_1 N -1.6384446800 0.5433812111 0.3368463901 N -0.4826460000 1 C3_1 C -1.3819950374 -0.0504279628 0.2821477680 C3 -0.3694294000 2 C7_1 C -1.0871632543 -0.2190226710 0.2925066827 C3 -0.1393062000 2 N1_1 N -1.5597236034 0.1113591772 0.2832297762 N 0.6580224000 2 C4_1 C -1.3273932207 -0.1910414128 0.2670597501 C3 -0.0094750000 2 C6_1 C -1.0363821266 -0.3572857978 0.2775601033 C3 -0.1201610000 2 H7_1 H -0.9887063604 -0.2320769969 0.3020403104 H 0.1201610000 0 O0_1 O -1.6539234060 0.1244269613 0.2709684277 O1 -0.3770620000 2 O1_1 O -1.6179101338 0.2425082351 0.2965188455 O1 -0.3770620000 2 C5_1 C -1.1568491709 -0.3449516917 0.2647080960 C3 -0.1201610000 2 H4_1 H -1.4227697787 -0.1758507229 0.2573041874 H 0.1201610000 0 H6_1 H -0.9014558839 -0.4790862827 0.2759388965 H 0.1201610000 0 H5_1 H -1.1177179875 -0.4554036364 0.2529843344 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_574 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1859987155 _cell_length_b 14.6269015608 _cell_length_c 10.3938887142 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.1522117557 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6004782492 0.6526581730 0.3367032299 S2 -0.0456008000 3 C8_0 C -0.3820111534 0.6401358132 0.3799205912 C3 0.4517458000 2 C11_0 C -0.6130532850 0.6808482553 0.1716163329 C3 0.0995224000 2 N0_0 N -0.2770425019 0.6151281724 0.5022864041 N -0.5066723000 2 C9_0 C -0.3213745165 0.6585222598 0.2687777299 C3 -0.4854364000 2 C1_0 C -0.7794705546 0.7041834260 0.0751842273 C4 -0.1639421000 3 C10_0 C -0.4547796861 0.6806495360 0.1516286392 C3 -0.1193350000 2 C2_0 C -0.3083630865 0.5953696509 0.6221597149 C3 0.4659746000 2 H0_0 H -0.1484461583 0.6091945310 0.5094510834 H 0.3325750000 0 C0_0 C -0.1469813367 0.6575938191 0.2763456097 C2 0.5043514000 1 H1_0 H -0.8287198424 0.7698617712 0.1001316971 H 0.0677642000 0 H2_0 H -0.8763381765 0.6522654543 0.0745445769 H 0.0677642000 0 H3_0 H -0.7644092596 0.7094832627 -0.0260463448 H 0.0677642000 0 H8_0 H -0.4324238086 0.6966347918 0.0557490614 H 0.1201610000 0 C3_0 C -0.1697719081 0.5752869440 0.7379894309 C3 -0.3694294000 2 C7_0 C -0.4734304015 0.5937940485 0.6400024615 C3 -0.1393062000 2 N2_0 N -0.0008614087 0.6578965444 0.2862457100 N -0.4826460000 1 N1_0 N 0.0034301413 0.5701611849 0.7337113349 N 0.6580224000 2 C4_0 C -0.1997549222 0.5582340710 0.8625127869 C3 -0.0094750000 2 C6_0 C -0.5002415897 0.5757472011 0.7632665107 C3 -0.1201610000 2 H7_0 H -0.5837496385 0.6064435163 0.5553880513 H 0.1201610000 0 O0_0 O 0.0384902260 0.5844684010 0.6238168116 O1 -0.3770620000 2 O1_0 O 0.1173189445 0.5511723561 0.8377679553 O1 -0.3770620000 2 C5_0 C -0.3627305986 0.5583020026 0.8760470956 C3 -0.1201610000 2 H4_0 H -0.0914531507 0.5443328349 0.9479347014 H 0.1201610000 0 H6_0 H -0.6302114379 0.5745125085 0.7714241277 H 0.1201610000 0 H5_0 H -0.3829287654 0.5435047221 0.9730745399 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_575 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 27.8904559017 _cell_length_b 7.0573078035 _cell_length_c 24.4842398106 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.4094223947 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0978203149 0.2533865087 -0.9589075881 S2 -0.0456008000 3 C8_0 C -0.0442945448 0.2366515322 -0.9945461002 C3 0.4517458000 2 C11_0 C -0.1321012539 0.2040640868 -1.0161218469 C3 0.0995224000 2 N0_0 N 0.0010349274 0.2637139215 -0.9749733983 N -0.5066723000 2 C9_0 C -0.0531706673 0.1906709528 -1.0493983308 C3 -0.4854364000 2 C1_0 C -0.1853612244 0.1976249052 -1.0110728556 C4 -0.1639421000 3 C10_0 C -0.1031831461 0.1745053593 -1.0608006995 C3 -0.1193350000 2 C2_0 C 0.0175005965 0.3149834626 -0.9245635161 C3 0.4659746000 2 H0_0 H 0.0292640298 0.2447198436 -1.0024486106 H 0.3325750000 0 C0_0 C -0.0154546295 0.1611772243 -1.0872082183 C2 0.5043514000 1 H1_0 H -0.1994478964 0.3224659412 -0.9893927084 H 0.0677642000 0 H2_0 H -0.1973159767 0.0723731469 -0.9879096097 H 0.0677642000 0 H3_0 H -0.2015569092 0.1940134156 -1.0516773997 H 0.0677642000 0 H8_0 H -0.1170337410 0.1421668070 -1.1011087061 H 0.1201610000 0 C3_0 C 0.0681385212 0.3275266800 -0.9151516985 C3 -0.3694294000 2 C7_0 C -0.0130333931 0.3575339461 -0.8798949794 C3 -0.1393062000 2 N2_0 N 0.0171772033 0.1340099810 -1.1167174988 N -0.4826460000 1 N1_0 N 0.1031279712 0.2888150284 -0.9568621141 N 0.6580224000 2 C4_0 C 0.0857371840 0.3810218471 -0.8638237645 C3 -0.0094750000 2 C6_0 C 0.0050881036 0.4092936044 -0.8297137449 C3 -0.1201610000 2 H7_0 H -0.0517079919 0.3527822681 -0.8843926917 H 0.1201610000 0 O0_0 O 0.1465510103 0.2903939982 -0.9451697786 O1 -0.3770620000 2 O1_0 O 0.0894444784 0.2528602920 -1.0050427800 O1 -0.3770620000 2 C5_0 C 0.0547155275 0.4212511262 -0.8210932216 C3 -0.1201610000 2 H4_0 H 0.1243002600 0.3922248328 -0.8587773529 H 0.1201610000 0 H6_0 H -0.0203081432 0.4431103212 -0.7970892888 H 0.1201610000 0 H5_0 H 0.0692742352 0.4610201565 -0.7816077792 H 0.1201610000 0 H8_1 H -0.1168873136 0.0450760769 -0.8474734888 H 0.1201610000 0 C10_1 C -0.1358441815 0.0405246137 -0.8084361102 C3 -0.1193350000 2 C9_1 C -0.1856830660 0.0840137247 -0.8018659232 C3 -0.4854364000 2 C11_1 C -0.1141419869 -0.0080813831 -0.7605645264 C3 0.0995224000 2 C0_1 C -0.2169848758 0.1397608793 -0.8437955043 C2 0.5043514000 1 C8_1 C -0.2017521280 0.0660292674 -0.7476830457 C3 0.4517458000 2 S0_1 S -0.1549919747 -0.0032300975 -0.7064878242 S2 -0.0456008000 3 C1_1 C -0.0630151300 -0.0572796198 -0.7505518013 C4 -0.1639421000 3 N2_1 N -0.2442653397 0.1879188222 -0.8770875079 N -0.4826460000 1 N0_1 N -0.2488372567 0.0844463786 -0.7316079227 N -0.5066723000 2 H1_1 H -0.0443464037 -0.0744571407 -0.7898961436 H 0.0677642000 0 H2_1 H -0.0595750910 -0.1901925622 -0.7274879976 H 0.0677642000 0 H3_1 H -0.0449459127 0.0539677493 -0.7269376574 H 0.0677642000 0 C2_1 C -0.2677468156 0.1194438269 -0.6805929362 C3 0.4659746000 2 H0_1 H -0.2751271929 0.0627244962 -0.7603873608 H 0.3325750000 0 C3_1 C -0.3180133564 0.0978579819 -0.6698979307 C3 -0.3694294000 2 C7_1 C -0.2390951908 0.1796079362 -0.6367471862 C3 -0.1393062000 2 N1_1 N -0.3508599629 0.0388420145 -0.7110373535 N 0.6580224000 2 C4_1 C -0.3372926764 0.1351703097 -0.6177026242 C3 -0.0094750000 2 C6_1 C -0.2586862901 0.2139842198 -0.5856231132 C3 -0.1201610000 2 H7_1 H -0.2010475839 0.2051955446 -0.6434257300 H 0.1201610000 0 O0_1 O -0.3363215797 0.0223741440 -0.7600978036 O1 -0.3770620000 2 O1_1 O -0.3932910998 0.0041652122 -0.6978997458 O1 -0.3770620000 2 C5_1 C -0.3080325319 0.1913498396 -0.5755407421 C3 -0.1201610000 2 H4_1 H -0.3758435699 0.1221928905 -0.6117415627 H 0.1201610000 0 H6_1 H -0.2350344989 0.2637094305 -0.5535223512 H 0.1201610000 0 H5_1 H -0.3236288320 0.2205657840 -0.5354870465 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_576 _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 4.0734454476 _cell_length_b 12.0014719991 _cell_length_c 47.3344448248 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6802955637 0.6751805245 0.4125982959 S2 -0.0456008000 3 C8_0 C 0.4748203099 0.5738997608 0.4315926274 C3 0.4517458000 2 C11_0 C 0.6558698191 0.7722502917 0.4397021489 C3 0.0995224000 2 N0_0 N 0.3939257237 0.4762862418 0.4179495824 N -0.5066723000 2 C9_0 C 0.3952502182 0.6138799343 0.4584833172 C3 -0.4854364000 2 C1_0 C 0.7820506339 0.8878760702 0.4360212460 C4 -0.1639421000 3 C10_0 C 0.5026500903 0.7264450308 0.4626845190 C3 -0.1193350000 2 C2_0 C 0.3506714714 0.3712885963 0.4290191573 C3 0.4659746000 2 H0_0 H 0.3216984706 0.4801349205 0.3970669199 H 0.3325750000 0 C0_0 C 0.2055808838 0.5563406136 0.4786401583 C2 0.5043514000 1 H1_0 H 0.6489187121 0.9316989865 0.4191021018 H 0.0677642000 0 H2_0 H 1.0433513345 0.8883597984 0.4303209412 H 0.0677642000 0 H3_0 H 0.7493764091 0.9340687607 0.4558192387 H 0.0677642000 0 H8_0 H 0.4561283390 0.7728238392 0.4820297114 H 0.1201610000 0 C3_0 C 0.1739625000 0.2881660545 0.4135559487 C3 -0.3694294000 2 C7_0 C 0.4833932831 0.3399839104 0.4553818701 C3 -0.1393062000 2 N2_0 N 0.0442260130 0.5113942948 0.4956636342 N -0.4826460000 1 N1_0 N 0.0272513880 0.3107879880 0.3865953133 N 0.6580224000 2 C4_0 C 0.1304380715 0.1805690082 0.4246343181 C3 -0.0094750000 2 C6_0 C 0.4399784374 0.2331938874 0.4657786322 C3 -0.1201610000 2 H7_0 H 0.6295444782 0.3999810925 0.4672095347 H 0.1201610000 0 O0_0 O 0.0951141179 0.4013870667 0.3739890014 O1 -0.3770620000 2 O1_0 O -0.1655379376 0.2418901077 0.3760804747 O1 -0.3770620000 2 C5_0 C 0.2610519971 0.1528833977 0.4506186025 C3 -0.1201610000 2 H4_0 H -0.0079935738 0.1210623796 0.4120797012 H 0.1201610000 0 H6_0 H 0.5516033250 0.2100599246 0.4858721926 H 0.1201610000 0 H5_0 H 0.2301588825 0.0698126658 0.4594039557 H 0.1201610000 0 H0_1 H 0.9456232984 0.7640506675 0.3533240565 H 0.3325750000 0 N0_1 N 0.8629413866 0.7706529156 0.3327901696 N -0.5066723000 2 C2_1 C 0.8887995356 0.8777510491 0.3227396058 C3 0.4659746000 2 C8_1 C 0.7789656123 0.6749437298 0.3183951746 C3 0.4517458000 2 C3_1 C 1.0608979671 0.9612185639 0.3384642937 C3 -0.3694294000 2 C7_1 C 0.7428222586 0.9108003856 0.2970442450 C3 -0.1393062000 2 S0_1 S 0.5780106591 0.5706788488 0.3366225312 S2 -0.0456008000 3 C9_1 C 0.8523319912 0.6397251768 0.2909317439 C3 -0.4854364000 2 N1_1 N 1.2182122272 0.9374108204 0.3648683316 N 0.6580224000 2 C4_1 C 1.0897571169 1.0705135196 0.3281495325 C3 -0.0094750000 2 C6_1 C 0.7731601690 1.0189725997 0.2873339962 C3 -0.1201610000 2 H7_1 H 0.5988309547 0.8507274418 0.2850684658 H 0.1201610000 0 C11_1 C 0.5948817181 0.4786107974 0.3083957212 C3 0.0995224000 2 C0_1 C 1.0353922012 0.7030925470 0.2714244406 C2 0.5043514000 1 C10_1 C 0.7438204718 0.5279614403 0.2856468700 C3 -0.1193350000 2 O0_1 O 1.1736159758 0.8430102952 0.3764027098 O1 -0.3770620000 2 O1_1 O 1.3977960625 1.0089922134 0.3759577385 O1 -0.3770620000 2 C5_1 C 0.9495322075 1.0995122637 0.3026496719 C3 -0.1201610000 2 H4_1 H 1.2256169883 1.1302138650 0.3408419946 H 0.1201610000 0 H6_1 H 0.6537992092 1.0423727186 0.2676015084 H 0.1201610000 0 C1_1 C 0.4647075953 0.3630096880 0.3110513834 C4 -0.1639421000 3 N2_1 N 1.1898140723 0.7556858129 0.2553607635 N -0.4826460000 1 H8_1 H 0.7862096288 0.4843430809 0.2658083579 H 0.1201610000 0 H5_1 H 0.9724147662 1.1837987641 0.2944641043 H 0.1201610000 0 H1_1 H 0.2060911283 0.3630778535 0.3176003574 H 0.0677642000 0 H2_1 H 0.6014616105 0.3153630617 0.3270827002 H 0.0677642000 0 H3_1 H 0.4864464709 0.3205916609 0.2906081201 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 30.6251334039 _cell_length_b 3.8604001824 _cell_length_c 40.0605220371 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.2582020262 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6671662830 1.3266764448 -0.1712835038 S2 -0.0456008000 3 C8_0 C 0.7198818962 1.4542979948 -0.1630715416 C3 0.4517458000 2 C11_0 C 0.6705635745 1.4624718245 -0.2125627116 C3 0.0995224000 2 N0_0 N 0.7419529341 1.4179896670 -0.1337008525 N -0.5066723000 2 C9_0 C 0.7391616135 1.6043272700 -0.1916260080 C3 -0.4854364000 2 C1_0 C 0.6327776257 1.4134395515 -0.2351188920 C4 -0.1639421000 3 C10_0 C 0.7106024862 1.6049084995 -0.2195332729 C3 -0.1193350000 2 C2_0 C 0.7296508016 1.2871261001 -0.1032637729 C3 0.4659746000 2 H0_0 H 0.7741729948 1.5015741064 -0.1336260002 H 0.3325750000 0 C0_0 C 0.7815977537 1.7444130501 -0.1911549650 C2 0.5043514000 1 H1_0 H 0.6035720880 1.5488803734 -0.2256386965 H 0.0677642000 0 H2_0 H 0.6243746486 1.1378948844 -0.2372669891 H 0.0677642000 0 H3_0 H 0.6412011480 1.5092086352 -0.2601457489 H 0.0677642000 0 H8_0 H 0.7195386459 1.7104140067 -0.2438560859 H 0.1201610000 0 C3_0 C 0.7599739714 1.2864112299 -0.0762530496 C3 -0.3694294000 2 C7_0 C 0.6875672742 1.1521621819 -0.0962993840 C3 -0.1393062000 2 N2_0 N 0.8166887722 1.8637229069 -0.1893923581 N -0.4826460000 1 N1_0 N 0.8024727585 1.4405143106 -0.0788463043 N 0.6580224000 2 C4_0 C 0.7482892982 1.1454717173 -0.0450441530 C3 -0.0094750000 2 C6_0 C 0.6765397636 1.0186822362 -0.0652655917 C3 -0.1201610000 2 H7_0 H 0.6626767276 1.1536410754 -0.1154043209 H 0.1201610000 0 O0_0 O 0.8159971192 1.5553121191 -0.1067314527 O1 -0.3770620000 2 O1_0 O 0.8251569926 1.4636230576 -0.0532602863 O1 -0.3770620000 2 C5_0 C 0.7071155863 1.0107644823 -0.0393949639 C3 -0.1201610000 2 H4_0 H 0.7728365265 1.1480235767 -0.0256827815 H 0.1201610000 0 H6_0 H 0.6433424850 0.9240651875 -0.0613174423 H 0.1201610000 0 H5_0 H 0.6984321738 0.9028983983 -0.0150865088 H 0.1201610000 0 O1_1 O 0.5734819311 0.9456381413 -0.1856013807 O1 -0.3770620000 2 N1_1 N 0.5499223788 0.8015604900 -0.1640315856 N 0.6580224000 2 O0_1 O 0.5660259704 0.6515100215 -0.1389940207 O1 -0.3770620000 2 C3_1 C 0.5033869741 0.8070212574 -0.1679116699 C3 -0.3694294000 2 C2_1 C 0.4737227902 0.6863700855 -0.1424874129 C3 0.4659746000 2 C4_1 C 0.4877392024 0.9435758940 -0.1980162122 C3 -0.0094750000 2 N0_1 N 0.4892202378 0.5569363532 -0.1130444100 N -0.5066723000 2 C7_1 C 0.4286757340 0.7085046921 -0.1494776516 C3 -0.1393062000 2 C5_1 C 0.4434910031 0.9632790537 -0.2038035497 C3 -0.1201610000 2 H4_1 H 0.5117908288 1.0330400997 -0.2162738817 H 0.1201610000 0 C8_1 C 0.4681216554 0.4905909099 -0.0832489047 C3 0.4517458000 2 H0_1 H 0.5229859704 0.5405689548 -0.1132907533 H 0.3325750000 0 C6_1 C 0.4139281156 0.8437162945 -0.1792669833 C3 -0.1201610000 2 H7_1 H 0.4048118371 0.6070732249 -0.1316560525 H 0.1201610000 0 H5_1 H 0.4317077027 1.0710990000 -0.2271116629 H 0.1201610000 0 S0_1 S 0.4158650685 0.6181965644 -0.0720834736 S2 -0.0456008000 3 C9_1 C 0.4886714171 0.3318949180 -0.0561411909 C3 -0.4854364000 2 H6_1 H 0.3788811773 0.8527507252 -0.1835193894 H 0.1201610000 0 C11_1 C 0.4213103223 0.4700267995 -0.0314070164 C3 0.0995224000 2 C0_1 C 0.5309757865 0.1895059349 -0.0582329820 C2 0.5043514000 1 C10_1 C 0.4615282529 0.3248482206 -0.0268784315 C3 -0.1193350000 2 C1_1 C 0.3850530457 0.5079748432 -0.0065464805 C4 -0.1639421000 3 N2_1 N 0.5656784951 0.0627208438 -0.0601744316 N -0.4826460000 1 H8_1 H 0.4714426865 0.2126232811 -0.0032844237 H 0.1201610000 0 H1_1 H 0.3784724338 0.7811809028 -0.0008816986 H 0.0677642000 0 H2_1 H 0.3942232079 0.3800170901 0.0167822804 H 0.0677642000 0 H3_1 H 0.3547033491 0.3942325604 -0.0158835763 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_578 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.4535471342 _cell_length_b 8.1364450290 _cell_length_c 26.7734614476 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.7051989091 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0924835633 0.7072736622 0.8063110342 S2 -0.0456008000 3 C8_0 C 0.1574577313 0.8407378326 0.8584944803 C3 0.4517458000 2 C11_0 C -0.0430639957 0.8221223429 0.7823073932 C3 0.0995224000 2 N0_0 N 0.2763967896 0.8350987662 0.8939711130 N -0.5066723000 2 C9_0 C 0.0757811671 0.9708035518 0.8565443599 C3 -0.4854364000 2 C1_0 C -0.1458681018 0.7679104876 0.7340688855 C4 -0.1639421000 3 C10_0 C -0.0377678938 0.9587780665 0.8127911957 C3 -0.1193350000 2 C2_0 C 0.3587065028 0.7070794533 0.9088902488 C3 0.4659746000 2 H0_0 H 0.3166571402 0.9448543079 0.9106385145 H 0.3325750000 0 C0_0 C 0.1078138480 1.0998616057 0.8937603457 C2 0.5043514000 1 H1_0 H -0.2255032975 0.8502580223 0.7276968337 H 0.0677642000 0 H2_0 H -0.1744276418 0.6409504647 0.7380857509 H 0.0677642000 0 H3_0 H -0.1180168354 0.7723853415 0.6985826756 H 0.0677642000 0 H8_0 H -0.1113253149 1.0501610232 0.8045064354 H 0.1201610000 0 C3_0 C 0.4873784142 0.7368104920 0.9372646571 C3 -0.3694294000 2 C7_0 C 0.3219524396 0.5417139737 0.8975350012 C3 -0.1393062000 2 N2_0 N 0.1380271660 1.2065095691 0.9248992688 N -0.4826460000 1 N1_0 N 0.5365627962 0.8998455948 0.9502206636 N 0.6580224000 2 C4_0 C 0.5722466204 0.6058446149 0.9528014739 C3 -0.0094750000 2 C6_0 C 0.4067775884 0.4147587545 0.9130009886 C3 -0.1201610000 2 H7_0 H 0.2244608016 0.5136549072 0.8774470761 H 0.1201610000 0 O0_0 O 0.6505978583 0.9191963437 0.9698461610 O1 -0.3770620000 2 O1_0 O 0.4626094597 1.0208587602 0.9411427666 O1 -0.3770620000 2 C5_0 C 0.5327730312 0.4457121017 0.9406687341 C3 -0.1201610000 2 H4_0 H 0.6683726564 0.6362186640 0.9750633553 H 0.1201610000 0 H6_0 H 0.3748059899 0.2885244088 0.9045734792 H 0.1201610000 0 H5_0 H 0.5970620763 0.3431661027 0.9532310782 H 0.1201610000 0 O1_1 O 0.3452967063 0.6227681158 0.7804164398 O1 -0.3770620000 2 N1_1 N 0.4594560224 0.6396470149 0.8009257541 N 0.6580224000 2 O0_1 O 0.5317322502 0.5166428891 0.8107831737 O1 -0.3770620000 2 C3_1 C 0.5106299455 0.8016852448 0.8140210848 C3 -0.3694294000 2 C2_1 C 0.6395095824 0.8287588846 0.8427399837 C3 0.4659746000 2 C4_1 C 0.4276983459 0.9345439339 0.7982646564 C3 -0.0094750000 2 N0_1 N 0.7199482243 0.6989479693 0.8579444316 N -0.5066723000 2 C7_1 C 0.6787224425 0.9930923819 0.8540786727 C3 -0.1393062000 2 C5_1 C 0.4694845759 1.0938156621 0.8104927875 C3 -0.1201610000 2 H4_1 H 0.3312626791 0.9066803858 0.7756813743 H 0.1201610000 0 C8_1 C 0.8390705256 0.6917819808 0.8933286858 C3 0.4517458000 2 H0_1 H 0.6777611042 0.5895700474 0.8419094247 H 0.3325750000 0 C6_1 C 0.5958374335 1.1220459626 0.8382964299 C3 -0.1201610000 2 H7_1 H 0.7766267141 1.0180116659 0.8744201905 H 0.1201610000 0 H5_1 H 0.4064120071 1.1975851395 0.7979553401 H 0.1201610000 0 S0_1 S 0.9020918593 0.8156643261 0.9483139230 S2 -0.0456008000 3 C9_1 C 0.9216340934 0.5649462904 0.8932590135 C3 -0.4854364000 2 H6_1 H 0.6294628335 1.2476399258 0.8466742825 H 0.1201610000 0 C11_1 C 1.0378029396 0.7010038513 0.9707324174 C3 0.0995224000 2 C0_1 C 0.8913738478 0.4460302841 0.8525938924 C2 0.5043514000 1 C10_1 C 1.0338775444 0.5712219653 0.9377508484 C3 -0.1193350000 2 C1_1 C 1.1391820965 0.7483365174 1.0204553929 C4 -0.1639421000 3 N2_1 N 0.8620111324 0.3503998288 0.8178306909 N -0.4826460000 1 H8_1 H 1.1065120280 0.4791459658 0.9446636921 H 0.1201610000 0 H1_1 H 1.1021862977 0.7846686539 1.0517257756 H 0.0677642000 0 H2_1 H 1.2001055955 0.6420405570 1.0350594891 H 0.0677642000 0 H3_1 H 1.1957545959 0.8506363690 1.0143326257 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 24.9291026335 _cell_length_b 3.8567349238 _cell_length_c 30.7227013005 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.8347286326 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8467282828 0.1056499092 0.0083738687 S2 -0.0456008000 3 C8_0 C -0.8293750501 -0.0400274756 -0.0519409977 C3 0.4517458000 2 C11_0 C -0.9297089411 -0.0169840997 0.0447346584 C3 0.0995224000 2 N0_0 N -0.7703598933 -0.0161114441 -0.1023828597 N -0.5066723000 2 C9_0 C -0.8864960150 -0.1865797511 -0.0433051734 C3 -0.4854364000 2 C1_0 C -0.9767835798 0.0544741256 0.1035698072 C4 -0.1639421000 3 C10_0 C -0.9428744777 -0.1692687314 0.0117786980 C3 -0.1193350000 2 C2_0 C -0.7095194267 0.1144485077 -0.1202171447 C3 0.4659746000 2 H0_0 H -0.7704518401 -0.1020972560 -0.1343737489 H 0.3325750000 0 C0_0 C -0.8868284010 -0.3403947811 -0.0847227568 C2 0.5043514000 1 H1_0 H -0.9587084475 -0.0509329556 0.1259328130 H 0.0677642000 0 H2_0 H -1.0252405546 -0.0598190181 0.1189608749 H 0.0677642000 0 H3_0 H -0.9839842066 0.3342837996 0.1114235819 H 0.0677642000 0 H8_0 H -0.9917339894 -0.2677197100 0.0265377580 H 0.1201610000 0 C3_0 C -0.6566005434 0.1219092685 -0.1768988659 C3 -0.3694294000 2 C7_0 C -0.6947867570 0.2448399279 -0.0853357904 C3 -0.1393062000 2 N2_0 N -0.8868005832 -0.4758975233 -0.1188685787 N -0.4826460000 1 N1_0 N -0.6631655240 -0.0192215245 -0.2167608468 N 0.6580224000 2 C4_0 C -0.5942386880 0.2619319280 -0.1959282008 C3 -0.0094750000 2 C6_0 C -0.6328694917 0.3786103488 -0.1048767935 C3 -0.1201610000 2 H7_0 H -0.7322847221 0.2379010483 -0.0418991069 H 0.1201610000 0 O0_0 O -0.7180462122 -0.1504513365 -0.2021557085 O1 -0.3770620000 2 O1_0 O -0.6142173098 -0.0143816085 -0.2651311468 O1 -0.3770620000 2 C5_0 C -0.5821032730 0.3904533857 -0.1605916975 C3 -0.1201610000 2 H4_0 H -0.5562787644 0.2644460407 -0.2392893950 H 0.1201610000 0 H6_0 H -0.6239497774 0.4709318205 -0.0760985859 H 0.1201610000 0 H5_0 H -0.5335654701 0.4971767423 -0.1757420492 H 0.1201610000 0 O1_1 O -0.8911624804 0.5234702648 0.1292829879 O1 -0.3770620000 2 N1_1 N -0.8408385725 0.6172501248 0.1259078140 N 0.6580224000 2 O0_1 O -0.7829519054 0.5664395696 0.0832907107 O1 -0.3770620000 2 C3_1 C -0.8488196956 0.7789164978 0.1714450005 C3 -0.3694294000 2 C2_1 C -0.7935070252 0.8713005890 0.1721324070 C3 0.4659746000 2 C4_1 C -0.9143077468 0.8326206341 0.2171903085 C3 -0.0094750000 2 N0_1 N -0.7299927361 0.8219453398 0.1271927675 N -0.5066723000 2 C7_1 C -0.8085575314 1.0075968781 0.2209167044 C3 -0.1393062000 2 C5_1 C -0.9269618472 0.9679616571 0.2639751347 C3 -0.1201610000 2 H4_1 H -0.9544199301 0.7613446706 0.2145003666 H 0.1201610000 0 C8_1 C -0.6693178312 0.8689141810 0.1176056129 C3 0.4517458000 2 H0_1 H -0.7296846942 0.7191278590 0.0957951523 H 0.3325750000 0 C6_1 C -0.8734107081 1.0525814043 0.2657045593 C3 -0.1201610000 2 H7_1 H -0.7687057583 1.0757243693 0.2241402322 H 0.1201610000 0 H5_1 H -0.9779735246 1.0030364014 0.2993515304 H 0.1201610000 0 S0_1 S -0.6528643024 1.0304979855 0.1610130461 S2 -0.0456008000 3 C9_1 C -0.6098148261 0.7765896759 0.0682700188 C3 -0.4854364000 2 H6_1 H -0.8821395404 1.1493992521 0.3027006205 H 0.1201610000 0 C11_1 C -0.5675810297 0.9766672488 0.1142679004 C3 0.0995224000 2 C0_1 C -0.6088366854 0.6311093690 0.0258028191 C2 0.5043514000 1 C10_1 C -0.5527543005 0.8386521712 0.0673183708 C3 -0.1193350000 2 C1_1 C -0.5208537802 1.0758589270 0.1273623083 C4 -0.1639421000 3 N2_1 N -0.6092219611 0.5071661129 -0.0088245973 N -0.4826460000 1 H8_1 H -0.5022800987 0.7785620593 0.0331521990 H 0.1201610000 0 H1_1 H -0.5187341211 1.3585199793 0.1302772182 H 0.0677642000 0 H2_1 H -0.4708294659 0.9841008269 0.0951732608 H 0.0677642000 0 H3_1 H -0.5361103365 0.9648779849 0.1660378739 H 0.0677642000 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 36.0524375767 _cell_length_b 4.1385847717 _cell_length_c 36.4896949452 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.8380334201 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.1264406709 1.6986823845 -0.7962293874 S2 -0.0456008000 3 C8_0 C 1.0948489360 1.7747303849 -0.7432030964 C3 0.4517458000 2 C11_0 C 1.0924979851 1.9020357192 -0.8096609171 C3 0.0995224000 2 N0_0 N 1.1014394178 1.6751782747 -0.7110945695 N -0.5066723000 2 C9_0 C 1.0593059653 1.9581952955 -0.7365863394 C3 -0.4854364000 2 C1_0 C 1.1022344141 1.9284339615 -0.8541980377 C4 -0.1639421000 3 C10_0 C 1.0586780895 2.0267080037 -0.7746659131 C3 -0.1193350000 2 C2_0 C 1.1326553695 1.4922280594 -0.7101332208 C3 0.4659746000 2 H0_0 H 1.0785528160 1.7401194937 -0.6808699301 H 0.3325750000 0 C0_0 C 1.0283875340 2.0658439093 -0.6965577625 C2 0.5043514000 1 H1_0 H 1.0752767198 2.0424139970 -0.8552517500 H 0.0677642000 0 H2_0 H 1.1075524938 1.6909164439 -0.8694137245 H 0.0677642000 0 H3_0 H 1.1305820725 2.0758529281 -0.8733900378 H 0.0677642000 0 H8_0 H 1.0342027584 2.1702740703 -0.7761542946 H 0.1201610000 0 C3_0 C 1.1303613341 1.4181052720 -0.6706576924 C3 -0.3694294000 2 C7_0 C 1.1679421478 1.3681960054 -0.7464513226 C3 -0.1393062000 2 N2_0 N 1.0030056701 2.1591799204 -0.6633441000 N -0.4826460000 1 N1_0 N 1.0968569376 1.5353523744 -0.6312975601 N 0.6580224000 2 C4_0 C 1.1617690078 1.2298715993 -0.6688562203 C3 -0.0094750000 2 C6_0 C 1.1986233611 1.1828538651 -0.7438944882 C3 -0.1201610000 2 H7_0 H 1.1717992397 1.4177282146 -0.7773647019 H 0.1201610000 0 O0_0 O 1.0968778205 1.4662295418 -0.5981328465 O1 -0.3770620000 2 O1_0 O 1.0678251256 1.7095951614 -0.6310959996 O1 -0.3770620000 2 C5_0 C 1.1958757671 1.1127883483 -0.7050339173 C3 -0.1201610000 2 H4_0 H 1.1585520142 1.1751289466 -0.6383518216 H 0.1201610000 0 H6_0 H 1.2249698431 1.0909128981 -0.7729190077 H 0.1201610000 0 H5_0 H 1.2197370845 0.9667252244 -0.7027012733 H 0.1201610000 0 H4_1 H 1.2051416049 2.0357325900 -0.8666343913 H 0.1201610000 0 C4_1 C 1.2295023854 1.9207544743 -0.8949779486 C3 -0.0094750000 2 C3_1 C 1.2720658037 1.9683770746 -0.9049541992 C3 -0.3694294000 2 C5_1 C 1.2196143135 1.7382168310 -0.9206262969 C3 -0.1201610000 2 N1_1 N 1.2791956977 2.1674608532 -0.8769975690 N 0.6580224000 2 C2_1 C 1.3061703310 1.8283659711 -0.9419503757 C3 0.4659746000 2 C6_1 C 1.2527516604 1.5956551353 -0.9567203293 C3 -0.1201610000 2 H5_1 H 1.1869117360 1.7025988069 -0.9135535362 H 0.1201610000 0 O0_1 O 1.2482669333 2.2855629519 -0.8453272780 O1 -0.3770620000 2 O1_1 O 1.3169651685 2.2234208199 -0.8851080706 O1 -0.3770620000 2 N0_1 N 1.3478703732 1.8709250585 -0.9522498828 N -0.5066723000 2 C7_1 C 1.2947426848 1.6382770588 -0.9671210535 C3 -0.1393062000 2 H6_1 H 1.2450588381 1.4458028314 -0.9766457720 H 0.1201610000 0 C8_1 C 1.3833080633 1.7566803395 -0.9878269296 C3 0.4517458000 2 H0_1 H 1.3519270366 1.9896282324 -0.9297032000 H 0.3325750000 0 H7_1 H 1.3195267378 1.5200681976 -0.9949073003 H 0.1201610000 0 S0_1 S 1.4219978733 1.5443875685 -0.9832143648 S2 -0.0456008000 3 C9_1 C 1.3948332960 1.7938493242 -1.0301118566 C3 -0.4854364000 2 C11_1 C 1.4534773231 1.5023596102 -1.0369949300 C3 0.0995224000 2 C0_1 C 1.3705179280 1.9731114875 -1.0437398231 C2 0.5043514000 1 C10_1 C 1.4346994626 1.6455015799 -1.0577294456 C3 -0.1193350000 2 C1_1 C 1.4954774923 1.3361015195 -1.0550855354 C4 -0.1639421000 3 N2_1 N 1.3501617699 2.1240457320 -1.0546331398 N -0.4826460000 1 H8_1 H 1.4491609789 1.6478926475 -1.0917779710 H 0.1201610000 0 H1_1 H 1.4951360234 1.1339063179 -1.0354657205 H 0.0677642000 0 H2_1 H 1.5207969428 1.5038649436 -1.0590023756 H 0.0677642000 0 H3_1 H 1.5039999362 1.2409014402 -1.0862540736 H 0.0677642000 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 82.1104139776 _cell_length_b 3.8678887841 _cell_length_c 15.1339025223 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.4310018030 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0441541685 0.9418286185 -0.5495117883 S2 -0.0456008000 3 C8_0 C 0.0492240899 1.0577408497 -0.4374526031 C3 0.4517458000 2 C11_0 C 0.0237581608 1.0761835707 -0.5571608326 C3 0.0995224000 2 N0_0 N 0.0640410658 0.9905729903 -0.3815138527 N -0.5066723000 2 C9_0 C 0.0354618288 1.1988042621 -0.4077671256 C3 -0.4854364000 2 C1_0 C 0.0118619355 1.0549421889 -0.6439116710 C4 -0.1639421000 3 C10_0 C 0.0210750395 1.2047305402 -0.4767922852 C3 -0.1193350000 2 C2_0 C 0.0792739810 0.9228487550 -0.4030706167 C3 0.4659746000 2 H0_0 H 0.0639288506 0.9548037435 -0.3139152548 H 0.3325750000 0 C0_0 C 0.0360227614 1.3270500004 -0.3201836097 C2 0.5043514000 1 H1_0 H 0.0166503176 1.1946453530 -0.6969999545 H 0.0677642000 0 H2_0 H -0.0000373370 1.1687057542 -0.6360049426 H 0.0677642000 0 H3_0 H 0.0096649056 0.7867366174 -0.6668099936 H 0.0677642000 0 H8_0 H 0.0092074555 1.3060862568 -0.4666165155 H 0.1201610000 0 C3_0 C 0.0922514693 0.7728272894 -0.3384183067 C3 -0.3694294000 2 C7_0 C 0.0829582729 0.9994289379 -0.4885618921 C3 -0.1393062000 2 N2_0 N 0.0364925965 1.4402793197 -0.2479633419 N -0.4826460000 1 N1_0 N 0.0901102076 0.6860084005 -0.2489223095 N 0.6580224000 2 C4_0 C 0.1078047678 0.7020907750 -0.3606535792 C3 -0.0094750000 2 C6_0 C 0.0984321338 0.9324810007 -0.5086361790 C3 -0.1201610000 2 H7_0 H 0.0737309748 1.1250837733 -0.5390691173 H 0.1201610000 0 O0_0 O 0.1011426431 0.5173991374 -0.1995683482 O1 -0.3770620000 2 O1_0 O 0.0771586952 0.7837956504 -0.2218510400 O1 -0.3770620000 2 C5_0 C 0.1109672183 0.7819478659 -0.4447963889 C3 -0.1201610000 2 H4_0 H 0.1171815314 0.5845592785 -0.3096126992 H 0.1201610000 0 H6_0 H 0.1007619748 1.0020213007 -0.5749208590 H 0.1201610000 0 H5_0 H 0.1231706226 0.7339990369 -0.4607454178 H 0.1201610000 0 H2_1 H 0.1263853394 1.0947850267 -0.6681271078 H 0.0677642000 0 C1_1 C 0.1384583923 0.9842682240 -0.6738606292 C4 -0.1639421000 3 C11_1 C 0.1502986951 1.0421797331 -0.5882716887 C3 0.0995224000 2 H1_1 H 0.1367766048 0.7077731748 -0.6891504602 H 0.0677642000 0 H3_1 H 0.1429296257 1.1053734989 -0.7306613259 H 0.0677642000 0 S0_1 S 0.1708645831 0.9150044504 -0.5768106205 S2 -0.0456008000 3 C10_1 C 0.1473114559 1.1918395903 -0.5108900648 C3 -0.1193350000 2 C8_1 C 0.1755210705 1.0550849116 -0.4666540268 C3 0.4517458000 2 C9_1 C 0.1615076452 1.2042446347 -0.4408434928 C3 -0.4854364000 2 H8_1 H 0.1352714312 1.2934868725 -0.5038398274 H 0.1201610000 0 N0_1 N 0.1902764130 1.0197351161 -0.4082584834 N -0.5066723000 2 C0_1 C 0.1618095950 1.3521490740 -0.3555576194 C2 0.5043514000 1 C2_1 C 0.2050836497 0.8776573482 -0.4189580100 C3 0.4659746000 2 H0_1 H 0.1904291431 1.0909281048 -0.3420345289 H 0.3325750000 0 N2_1 N 0.1623153378 1.4798870613 -0.2848713624 N -0.4826460000 1 C3_1 C 0.2179935931 0.8262997845 -0.3424228787 C3 -0.3694294000 2 C7_1 C 0.2085334867 0.7756440438 -0.5032868253 C3 -0.1393062000 2 N1_1 N 0.2164976552 0.9324771304 -0.2534757443 N 0.6580224000 2 C4_1 C 0.2330615813 0.6714678883 -0.3521151546 C3 -0.0094750000 2 C6_1 C 0.2234739620 0.6243193840 -0.5112321316 C3 -0.1201610000 2 H7_1 H 0.1996257837 0.8238519364 -0.5644901815 H 0.1201610000 0 O0_1 O 0.2280477248 0.8695872841 -0.1897507459 O1 -0.3770620000 2 O1_1 O 0.2036053751 1.0920117011 -0.2411220698 O1 -0.3770620000 2 C5_1 C 0.2358395714 0.5685716929 -0.4353992919 C3 -0.1201610000 2 H4_1 H 0.2424740893 0.6365487889 -0.2923262831 H 0.1201610000 0 H6_1 H 0.2255231534 0.5511283073 -0.5778570949 H 0.1201610000 0 H5_1 H 0.2476077096 0.4502217685 -0.4413133002 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 11.5031165938 _cell_length_b 8.5369889161 _cell_length_c 13.8597940196 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.8029958416 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4054274521 0.1872496370 0.1357164026 S2 -0.0456008000 3 C8_0 C -0.3642887930 0.3783934889 0.1821380846 C3 0.4517458000 2 C11_0 C -0.2389921812 0.1297056954 0.1956809988 C3 0.0995224000 2 N0_0 N -0.4518298549 0.5003913928 0.1592870521 N -0.5066723000 2 C9_0 C -0.2244942283 0.3938523493 0.2457323923 C3 -0.4854364000 2 C1_0 C -0.2031372133 -0.0340501769 0.1838556637 C4 -0.1639421000 3 C10_0 C -0.1556263609 0.2520953419 0.2508626902 C3 -0.1193350000 2 C2_0 C -0.5891382459 0.5060818628 0.1005550580 C3 0.4659746000 2 H0_0 H -0.4109522443 0.6107827482 0.1855746205 H 0.3325750000 0 C0_0 C -0.1580324842 0.5324509168 0.3004291901 C2 0.5043514000 1 H1_0 H -0.2704612390 -0.0810712941 0.1006678268 H 0.0677642000 0 H2_0 H -0.2068832985 -0.1132053407 0.2446894068 H 0.0677642000 0 H3_0 H -0.1006714413 -0.0354428970 0.1974520618 H 0.0677642000 0 H8_0 H -0.0470313639 0.2431703529 0.2927694498 H 0.1201610000 0 C3_0 C -0.6580063553 0.6538878570 0.0733748522 C3 -0.3694294000 2 C7_0 C -0.6700069575 0.3703980885 0.0640074762 C3 -0.1393062000 2 N2_0 N -0.0996911660 0.6453669597 0.3479428472 N -0.4826460000 1 N1_0 N -0.5893072697 0.8008882803 0.1089615449 N 0.6580224000 2 C4_0 C -0.7983325116 0.6610019983 0.0086446488 C3 -0.0094750000 2 C6_0 C -0.8082155017 0.3801529667 0.0012117431 C3 -0.1201610000 2 H7_0 H -0.6245014404 0.2550894979 0.0887712788 H 0.1201610000 0 O0_0 O -0.4627738900 0.8016844053 0.1703484640 O1 -0.3770620000 2 O1_0 O -0.6544988074 0.9252201908 0.0791981762 O1 -0.3770620000 2 C5_0 C -0.8734136255 0.5256830473 -0.0290568863 C3 -0.1201610000 2 H4_0 H -0.8464197602 0.7752298471 -0.0112316906 H 0.1201610000 0 H6_0 H -0.8660433904 0.2718637999 -0.0218373962 H 0.1201610000 0 H5_0 H -0.9818098033 0.5338063322 -0.0796894485 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_583 _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 27.9734605565 _cell_length_b 24.5254286668 _cell_length_c 7.0412078309 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4044939044 -0.2946122935 -0.2777370249 S2 -0.0456008000 3 C8_0 C -0.4534623656 -0.2554754980 -0.2167266788 C3 0.4517458000 2 C11_0 C -0.3659610342 -0.2389461847 -0.2769042733 C3 0.0995224000 2 N0_0 N -0.4998785717 -0.2731563588 -0.2021942190 N -0.5066723000 2 C9_0 C -0.4399533979 -0.2006667251 -0.1978603019 C3 -0.4854364000 2 C1_0 C -0.3142184698 -0.2467628614 -0.3192374162 C4 -0.1639421000 3 C10_0 C -0.3901328847 -0.1921077122 -0.2328663265 C3 -0.1193350000 2 C2_0 C -0.5177436267 -0.3243506101 -0.1683123559 C3 0.4659746000 2 H0_0 H -0.5268421364 -0.2447319634 -0.2202809390 H 0.3325750000 0 C0_0 C -0.4735417334 -0.1601443997 -0.1489936838 C2 0.5043514000 1 H1_0 H -0.2969497978 -0.2731434140 -0.2131693674 H 0.0677642000 0 H2_0 H -0.2961180264 -0.2070778808 -0.3200865456 H 0.0677642000 0 H3_0 H -0.3088221188 -0.2660834233 -0.4585523178 H 0.0677642000 0 H8_0 H -0.3729045615 -0.1524106633 -0.2247584006 H 0.1201610000 0 C3_0 C -0.5679841528 -0.3348496073 -0.1830355001 C3 -0.3694294000 2 C7_0 C -0.4883394603 -0.3685591046 -0.1157819032 C3 -0.1393062000 2 N2_0 N -0.5028344468 -0.1281838535 -0.1072261944 N -0.4826460000 1 N1_0 N -0.6016316234 -0.2934618436 -0.2345847182 N 0.6580224000 2 C4_0 C -0.5864750586 -0.3870464922 -0.1453104612 C3 -0.0094750000 2 C6_0 C -0.5072232961 -0.4196456176 -0.0808255274 C3 -0.1201610000 2 H7_0 H -0.4501512359 -0.3624559417 -0.0970441555 H 0.1201610000 0 O0_0 O -0.5875593743 -0.2445777817 -0.2531822629 O1 -0.3770620000 2 O1_0 O -0.6442972546 -0.3061785385 -0.2608483687 O1 -0.3770620000 2 C5_0 C -0.5565624392 -0.4294872541 -0.0957393297 C3 -0.1201610000 2 H4_0 H -0.6249167076 -0.3929689589 -0.1534986074 H 0.1201610000 0 H6_0 H -0.4828553087 -0.4519733080 -0.0376132555 H 0.1201610000 0 H5_0 H -0.5717060692 -0.4695708810 -0.0672295831 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_584 _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 20.3460436338 _cell_length_b 30.1685568351 _cell_length_c 3.8636266751 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8513686341 0.9129824600 0.7279262642 S2 -0.0456008000 3 C8_0 C 0.8313015661 0.9670140040 0.8294765366 C3 0.4517458000 2 C11_0 C 0.9316510435 0.9189645781 0.8752088951 C3 0.0995224000 2 N0_0 N 0.7723924078 0.9881468238 0.7777170171 N -0.5066723000 2 C9_0 C 0.8854546794 0.9886711602 0.9791570188 C3 -0.4854364000 2 C1_0 C 0.9787661640 0.8812949114 0.8558380650 C4 -0.1639421000 3 C10_0 C 0.9419895527 0.9607845605 1.0014737658 C3 -0.1193350000 2 C2_0 C 0.7139064308 0.9743209320 0.6408533530 C3 0.4659746000 2 H0_0 H 0.7698774900 1.0210705986 0.8553849574 H 0.3325750000 0 C0_0 C 0.8813993500 1.0327346558 1.0977467521 C2 0.5043514000 1 H1_0 H 0.9875873945 0.8713497812 0.5864829342 H 0.0677642000 0 H2_0 H 0.9595944939 0.8521807054 0.9935123946 H 0.0677642000 0 H3_0 H 1.0259953393 0.8913460164 0.9675077435 H 0.0677642000 0 H8_0 H 0.9886071974 0.9714572849 1.1112149465 H 0.1201610000 0 C3_0 C 0.6588868233 1.0041267009 0.6319476304 C3 -0.3694294000 2 C7_0 C 0.7035045613 0.9312629054 0.5063096999 C3 -0.1393062000 2 N2_0 N 0.8753746636 1.0692079940 1.1973794662 N -0.4826460000 1 N1_0 N 0.6610646333 1.0476618283 0.7790079648 N 0.6580224000 2 C4_0 C 0.5986253929 0.9908873169 0.4868421423 C3 -0.0094750000 2 C6_0 C 0.6437875176 0.9189620436 0.3646706602 C3 -0.1201610000 2 H7_0 H 0.7427111751 0.9067899122 0.5135514059 H 0.1201610000 0 O0_0 O 0.7148219187 1.0627167731 0.8956528385 O1 -0.3770620000 2 O1_0 O 0.6093491348 1.0699385549 0.7932895226 O1 -0.3770620000 2 C5_0 C 0.5908888865 0.9489237382 0.3513415744 C3 -0.1201610000 2 H4_0 H 0.5588142059 1.0149316089 0.4845451745 H 0.1201610000 0 H6_0 H 0.6383510486 0.8855236628 0.2617111448 H 0.1201610000 0 H5_0 H 0.5442084342 0.9392563421 0.2366389114 H 0.1201610000 0 N2_1 N 0.8856215207 0.8131015436 0.3804823477 N -0.4826460000 1 C0_1 C 0.8892280314 0.7776428842 0.5029142783 C2 0.5043514000 1 C9_1 C 0.8913943172 0.7346892333 0.6447738176 C3 -0.4854364000 2 C8_1 C 0.8359437549 0.7143294404 0.7920882789 C3 0.4517458000 2 C10_1 C 0.9477538625 0.7065410005 0.6480882074 C3 -0.1193350000 2 S0_1 S 0.8546487385 0.6610724617 0.9211526630 S2 -0.0456008000 3 N0_1 N 0.7769779206 0.7358747440 0.8253061508 N -0.5066723000 2 C11_1 C 0.9359220729 0.6657056144 0.7891185474 C3 0.0995224000 2 H8_1 H 0.9955041690 0.7163457989 0.5476395843 H 0.1201610000 0 C2_1 C 0.7179380494 0.7232310864 0.9632288009 C3 0.4659746000 2 H0_1 H 0.7752923572 0.7684256194 0.7380484021 H 0.3325750000 0 C1_1 C 0.9825593152 0.6282623236 0.8393323914 C4 -0.1639421000 3 C3_1 C 0.6646663947 0.7543711592 0.9764640031 C3 -0.3694294000 2 C7_1 C 0.7055496496 0.6804499521 1.0983029189 C3 -0.1393062000 2 H1_1 H 0.9926320222 0.6229827882 1.1154838819 H 0.0677642000 0 H2_1 H 1.0292830137 0.6358518404 0.7117518273 H 0.0677642000 0 H3_1 H 0.9626330750 0.5972220525 0.7347355269 H 0.0677642000 0 N1_1 N 0.6698199799 0.7986326387 0.8448634478 N 0.6580224000 2 C4_1 C 0.6035530438 0.7421891910 1.1173929606 C3 -0.0094750000 2 C6_1 C 0.6451426266 0.6692387000 1.2379790788 C3 -0.1201610000 2 H7_1 H 0.7436764452 0.6552046496 1.0924330333 H 0.1201610000 0 O0_1 O 0.6219887747 0.8242676382 0.8763852089 O1 -0.3770620000 2 O1_1 O 0.7222607163 0.8110392863 0.6964095644 O1 -0.3770620000 2 C5_1 C 0.5934657268 0.7001809394 1.2481078829 C3 -0.1201610000 2 H4_1 H 0.5648600913 0.7670593384 1.1160835789 H 0.1201610000 0 H6_1 H 0.6381823012 0.6358956934 1.3408847596 H 0.1201610000 0 H5_1 H 0.5459657199 0.6912028087 1.3573512165 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_585 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2173238085 _cell_length_b 8.2192975424 _cell_length_c 18.6689485023 _cell_angle_alpha 87.0423258240 _cell_angle_beta 79.4098131763 _cell_angle_gamma 106.3007114797 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3746727189 0.9664732330 0.9187881571 S2 -0.0456008000 3 C8_0 C 0.3478727467 0.7537544440 0.9438418775 C3 0.4517458000 2 C11_0 C 0.5453643138 0.9804238316 0.8457065597 C3 0.0995224000 2 N0_0 N 0.2276536849 0.6486923408 1.0004263528 N -0.5066723000 2 C9_0 C 0.4695547448 0.6969130604 0.8968139005 C3 -0.4854364000 2 C1_0 C 0.6329344289 1.1422865437 0.7967786197 C4 -0.1639421000 3 C10_0 C 0.5811296313 0.8279475723 0.8418962563 C3 -0.1193350000 2 C2_0 C 0.1196711025 0.6815728617 1.0592175960 C3 0.4659746000 2 H0_0 H 0.2283371178 0.5227544685 1.0053864867 H 0.3325750000 0 C0_0 C 0.4776091143 0.5281723774 0.9039715948 C2 0.5043514000 1 H1_0 H 0.5411530245 1.1899858632 0.7722334468 H 0.0677642000 0 H2_0 H 0.7291893004 1.1204530687 0.7522667355 H 0.0677642000 0 H3_0 H 0.6979698069 1.2446179314 0.8264419127 H 0.0677642000 0 H8_0 H 0.6859549822 0.8096504350 0.8013278797 H 0.1201610000 0 C3_0 C 0.0288063286 0.5491273522 1.1179461123 C3 -0.3694294000 2 C7_0 C 0.0936556976 0.8431860737 1.0670380047 C3 -0.1393062000 2 N2_0 N 0.4816588556 0.3867754421 0.9097746981 N -0.4826460000 1 N1_0 N 0.0492999027 0.3814099172 1.1191224119 N 0.6580224000 2 C4_0 C -0.0822949960 0.5804173770 1.1790006469 C3 -0.0094750000 2 C6_0 C -0.0147532401 0.8717521974 1.1279552339 C3 -0.1201610000 2 H7_0 H 0.1605083090 0.9492806160 1.0249271508 H 0.1201610000 0 O0_0 O -0.0128756706 0.2807813996 1.1765167070 O1 -0.3770620000 2 O1_0 O 0.1294865638 0.3377784391 1.0622471228 O1 -0.3770620000 2 C5_0 C -0.1050597734 0.7398120711 1.1842584747 C3 -0.1201610000 2 H4_0 H -0.1490208144 0.4749276937 1.2214736990 H 0.1201610000 0 H6_0 H -0.0277825895 0.9995985050 1.1319148437 H 0.1201610000 0 H5_0 H -0.1911574750 0.7619114923 1.2320176988 H 0.1201610000 0 H5_1 H 0.3597911034 0.9859566374 0.7238828521 H 0.1201610000 0 C5_1 C 0.3135153778 0.9432109438 0.6750743382 C3 -0.1201610000 2 C4_1 C 0.1494491416 0.9413172109 0.6672757288 C3 -0.0094750000 2 C6_1 C 0.4202354082 0.8900408394 0.6192170757 C3 -0.1201610000 2 C3_1 C 0.0872074027 0.8834361863 0.6050635380 C3 -0.3694294000 2 H4_1 H 0.0635872049 0.9836791037 0.7085728602 H 0.1201610000 0 C7_1 C 0.3601199348 0.8286087290 0.5583746444 C3 -0.1393062000 2 H6_1 H 0.5527959052 0.8971539182 0.6231047296 H 0.1201610000 0 N1_1 N -0.0832574132 0.8892761019 0.6014890023 N 0.6580224000 2 C2_1 C 0.1910398866 0.8199745108 0.5492945073 C3 0.4659746000 2 H7_1 H 0.4472349611 0.7882731054 0.5167610816 H 0.1201610000 0 O0_1 O -0.1675844203 0.9439568848 0.6525873739 O1 -0.3770620000 2 O1_1 O -0.1475819183 0.8391865091 0.5468154692 O1 -0.3770620000 2 N0_1 N 0.1241919459 0.7537698196 0.4915136403 N -0.5066723000 2 C8_1 C 0.1865537202 0.6712452798 0.4357142007 C3 0.4517458000 2 H0_1 H 0.0002711022 0.7638553470 0.4940724222 H 0.3325750000 0 S0_1 S 0.3826157167 0.6277072404 0.4192086794 S2 -0.0456008000 3 C9_1 C 0.0908060100 0.6064210908 0.3829693067 C3 -0.4854364000 2 C11_1 C 0.3391940168 0.5242152598 0.3430185378 C3 0.0995224000 2 C0_1 C -0.0742697540 0.6249633766 0.3831036951 C2 0.5043514000 1 C10_1 C 0.1791703951 0.5223945317 0.3310757933 C3 -0.1193350000 2 C1_1 C 0.4704941246 0.4539393393 0.2997244907 C4 -0.1639421000 3 N2_1 N -0.2116024182 0.6422948422 0.3847253247 N -0.4826460000 1 H8_1 H 0.1247186122 0.4637540303 0.2863909586 H 0.1201610000 0 H1_1 H 0.5161431916 0.5197296695 0.2437287683 H 0.0677642000 0 H2_1 H 0.5830116124 0.4689490862 0.3251586497 H 0.0677642000 0 H3_1 H 0.4142858101 0.3177037905 0.2957242534 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_586 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.8861381982 _cell_length_b 11.4783583851 _cell_length_c 12.5227910727 _cell_angle_alpha 99.6870810727 _cell_angle_beta 87.9334607054 _cell_angle_gamma 107.0599024194 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9946721473 0.2286513744 0.0856265083 S2 -0.0456008000 3 C8_0 C 0.8883110782 0.1767740639 -0.0343350640 C3 0.4517458000 2 C11_0 C 1.1044972729 0.3650930333 0.0441312324 C3 0.0995224000 2 N0_0 N 0.7693007889 0.0693909005 -0.0605116438 N -0.5066723000 2 C9_0 C 0.9382383091 0.2639511114 -0.1044035406 C3 -0.4854364000 2 C1_0 C 1.2278327020 0.4576608709 0.1164825091 C4 -0.1639421000 3 C10_0 C 1.0607584127 0.3702911983 -0.0580863506 C3 -0.1193350000 2 C2_0 C 0.7126846111 -0.0312952605 -0.0097308858 C3 0.4659746000 2 H0_0 H 0.7054680162 0.0590322191 -0.1310960945 H 0.3325750000 0 C0_0 C 0.8761542680 0.2463362743 -0.2096450312 C2 0.5043514000 1 H1_0 H 1.3141572649 0.4173376126 0.1441878711 H 0.0677642000 0 H2_0 H 1.1773737299 0.5006688877 0.1885964326 H 0.0677642000 0 H3_0 H 1.2915455969 0.5311685064 0.0717850274 H 0.0677642000 0 H8_0 H 1.1164105510 0.4468938434 -0.1004249127 H 0.1201610000 0 C3_0 C 0.5754380283 -0.1282236173 -0.0524169179 C3 -0.3694294000 2 C7_0 C 0.7830753448 -0.0462250077 0.0845105862 C3 -0.1393062000 2 N2_0 N 0.8265020736 0.2327773925 -0.2978136077 N -0.4826460000 1 N1_0 N 0.4920051700 -0.1243663084 -0.1470600135 N 0.6580224000 2 C4_0 C 0.5166066340 -0.2332063498 -0.0024412008 C3 -0.0094750000 2 C6_0 C 0.7225963195 -0.1502773941 0.1323255608 C3 -0.1201610000 2 H7_0 H 0.8886307930 0.0232333616 0.1198061133 H 0.1201610000 0 O0_0 O 0.5458854197 -0.0353493448 -0.1994684576 O1 -0.3770620000 2 O1_0 O 0.3685978090 -0.2075945270 -0.1767389108 O1 -0.3770620000 2 C5_0 C 0.5888189743 -0.2448740953 0.0893157880 C3 -0.1201610000 2 H4_0 H 0.4152313045 -0.3053708503 -0.0402787703 H 0.1201610000 0 H6_0 H 0.7822127693 -0.1586951529 0.2039433516 H 0.1201610000 0 H5_0 H 0.5459456769 -0.3276667861 0.1262753404 H 0.1201610000 0 H2_1 H 1.0368796301 0.2847965841 0.3155158686 H 0.0677642000 0 C1_1 C 0.9967958011 0.3335682336 0.3888987106 C4 -0.1639421000 3 C11_1 C 1.1298667912 0.4093933962 0.4631384318 C3 0.0995224000 2 H1_1 H 0.9291647653 0.3902680302 0.3627868525 H 0.0677642000 0 H3_1 H 0.9164997708 0.2646613835 0.4314902490 H 0.0677642000 0 S0_1 S 1.2631774195 0.5405521517 0.4266045588 S2 -0.0456008000 3 C10_1 C 1.1636320443 0.3946304097 0.5647877981 C3 -0.1193350000 2 C8_1 C 1.3637807027 0.5791554727 0.5492812452 C3 0.4517458000 2 C9_1 C 1.2963580219 0.4898730090 0.6150355383 C3 -0.4854364000 2 H8_1 H 1.0928510755 0.3201751418 0.6049394520 H 0.1201610000 0 N0_1 N 1.4926417767 0.6783602493 0.5797429107 N -0.5066723000 2 C0_1 C 1.3517132500 0.4963543863 0.7203853165 C2 0.5043514000 1 C2_1 C 1.5635971149 0.7797065405 0.5319615697 C3 0.4659746000 2 H0_1 H 1.5500122456 0.6808555389 0.6509635840 H 0.3325750000 0 N2_1 N 1.3965022444 0.5016464615 0.8084487603 N -0.4826460000 1 C3_1 C 1.7076642839 0.8672746045 0.5759288364 C3 -0.3694294000 2 C7_1 C 1.5005205709 0.8040737552 0.4392096284 C3 -0.1393062000 2 N1_1 N 1.7809326454 0.8575335566 0.6727429429 N 0.6580224000 2 C4_1 C 1.7842582704 0.9684093212 0.5246748221 C3 -0.0094750000 2 C6_1 C 1.5772494545 0.9046726253 0.3904412348 C3 -0.1201610000 2 H7_1 H 1.3860571401 0.7469811325 0.4062165438 H 0.1201610000 0 O0_1 O 1.7158890912 0.7688716957 0.7232622590 O1 -0.3770620000 2 O1_1 O 1.9076036189 0.9352758223 0.7058722868 O1 -0.3770620000 2 C5_1 C 1.7216892788 0.9863629790 0.4315612667 C3 -0.1201610000 2 H4_1 H 1.8921710388 1.0322935168 0.5620559524 H 0.1201610000 0 H6_1 H 1.5226697925 0.9215432363 0.3203327306 H 0.1201610000 0 H5_1 H 1.7819295628 1.0640209417 0.3914516627 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_587 _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 7.2559676072 _cell_length_b 3.9257277748 _cell_length_c 83.2573411353 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.7770119136 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3801967332 0.4829122077 0.5442632371 S2 -0.0456008000 3 C8_0 C 0.6034083665 0.6330798939 0.5492448921 C3 0.4517458000 2 C11_0 C 0.3758673741 0.6032352365 0.5241149137 C3 0.0995224000 2 N0_0 N 0.7094981470 0.6157855597 0.5639651498 N -0.5066723000 2 C9_0 C 0.6698949757 0.7798709808 0.5356672821 C3 -0.4854364000 2 C1_0 C 0.2097285952 0.5383105729 0.5121966376 C4 -0.1639421000 3 C10_0 C 0.5389576392 0.7569545637 0.5215227502 C3 -0.1193350000 2 C2_0 C 0.6764342619 0.4829589964 0.5785647104 C3 0.4659746000 2 H0_0 H 0.8429404312 0.7145885311 0.5645739064 H 0.3325750000 0 C0_0 C 0.8440829953 0.9400300861 0.5363495011 C2 0.5043514000 1 H1_0 H 0.1772200078 0.2654768124 0.5111101585 H 0.0677642000 0 H2_0 H 0.2349236113 0.6343864246 0.5002648997 H 0.0677642000 0 H3_0 H 0.0862234119 0.6648197773 0.5158224541 H 0.0677642000 0 H8_0 H 0.5669128874 0.8526953020 0.5098057609 H 0.1201610000 0 C3_0 C 0.8187055981 0.4970260814 0.5920909299 C3 -0.3694294000 2 C7_0 C 0.5067387265 0.3288650435 0.5812685948 C3 -0.1393062000 2 N2_0 N 0.9878030268 1.0790517189 0.5371415270 N -0.4826460000 1 N1_0 N 0.9951263646 0.6566765407 0.5912460233 N 0.6580224000 2 C4_0 C 0.7883295879 0.3597624442 0.6071417430 C3 -0.0094750000 2 C6_0 C 0.4799559927 0.1939492796 0.5961887384 C3 -0.1201610000 2 H7_0 H 0.3930050124 0.3141347200 0.5715441720 H 0.1201610000 0 O0_0 O 1.1096056019 0.6707774664 0.6036497482 O1 -0.3770620000 2 O1_0 O 1.0318112429 0.7849837067 0.5779979914 O1 -0.3770620000 2 C5_0 C 0.6212788415 0.2079726245 0.6092554087 C3 -0.1201610000 2 H4_0 H 0.8995932971 0.3756237710 0.6170622323 H 0.1201610000 0 H6_0 H 0.3475739324 0.0732500132 0.5976310215 H 0.1201610000 0 H5_0 H 0.6010559888 0.1000367731 0.6209603046 H 0.1201610000 0 H5_1 H 0.3870864616 0.5985978484 0.6279176560 H 0.1201610000 0 C5_1 C 0.3667219966 0.7117070138 0.6395134822 C3 -0.1201610000 2 C4_1 C 0.1989597672 0.8619900867 0.6415209321 C3 -0.0094750000 2 C6_1 C 0.5086135477 0.7055243705 0.6525529730 C3 -0.1201610000 2 C3_1 C 0.1685619909 1.0057952773 0.6564393305 C3 -0.3694294000 2 H4_1 H 0.0872079798 0.8717098794 0.6316192526 H 0.1201610000 0 C7_1 C 0.4819626919 0.8476282523 0.6673307083 C3 -0.1393062000 2 H6_1 H 0.6413450251 0.5853637731 0.6511942703 H 0.1201610000 0 N1_1 N -0.0085711134 1.1632218651 0.6571900269 N 0.6580224000 2 C2_1 C 0.3117016467 1.0010756476 0.6699139886 C3 0.4659746000 2 H7_1 H 0.5960877403 0.8388614875 0.6770411320 H 0.1201610000 0 O0_1 O -0.1235370459 1.1710085943 0.6448087825 O1 -0.3770620000 2 O1_1 O -0.0455219420 1.2961402316 0.6703359080 O1 -0.3770620000 2 N0_1 N 0.2788291530 1.1421053096 0.6843442494 N -0.5066723000 2 C8_1 C 0.3866722110 1.1749347003 0.6989155312 C3 0.4517458000 2 H0_1 H 0.1445897251 1.2375934373 0.6836727164 H 0.3325750000 0 S0_1 S 0.6111776926 1.0345860710 0.7040370952 S2 -0.0456008000 3 C9_1 C 0.3205205890 1.3316763841 0.7122816006 C3 -0.4854364000 2 C11_1 C 0.6168625999 1.1719421480 0.7239242481 C3 0.0995224000 2 C0_1 C 0.1445067838 1.4850865442 0.7114474078 C2 0.5043514000 1 C10_1 C 0.4529879948 1.3257068049 0.7263427079 C3 -0.1193350000 2 C1_1 C 0.7860505783 1.1190917257 0.7357621943 C4 -0.1639421000 3 N2_1 N -0.0008077340 1.6184378701 0.7104665475 N -0.4826460000 1 H8_1 H 0.4253904403 1.4378502658 0.7377515740 H 0.1201610000 0 H1_1 H 0.8846674496 0.9481354667 0.7308320658 H 0.0677642000 0 H2_1 H 0.8582639800 1.3612760632 0.7386922226 H 0.0677642000 0 H3_1 H 0.7484831647 1.0094635828 0.7470885830 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_588 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.1382027408 _cell_length_b 15.6973752725 _cell_length_c 8.2973476396 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.3431793831 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2224893351 0.0776535945 -0.5098212534 S2 -0.0456008000 3 C8_0 C -0.2008005469 0.1851644719 -0.5464839481 C3 0.4517458000 2 C11_0 C -0.3769474573 0.0922268936 -0.3739023534 C3 0.0995224000 2 N0_0 N -0.0920438348 0.2234506496 -0.6471776756 N -0.5066723000 2 C9_0 C -0.3107236499 0.2310853862 -0.4529564830 C3 -0.4854364000 2 C1_0 C -0.4530979551 0.0171639829 -0.2935661430 C4 -0.1639421000 3 C10_0 C -0.4098752125 0.1770547845 -0.3563256584 C3 -0.1193350000 2 C2_0 C 0.0180499246 0.1899463618 -0.7523821143 C3 0.4659746000 2 H0_0 H -0.0888527763 0.2894947296 -0.6474714428 H 0.3325750000 0 C0_0 C -0.3175776778 0.3207049127 -0.4526021753 C2 0.5043514000 1 H1_0 H -0.4292129624 0.0125951228 -0.1666163111 H 0.0677642000 0 H2_0 H -0.4187367602 -0.0428119250 -0.3537632716 H 0.0677642000 0 H3_0 H -0.5726874366 0.0229842751 -0.2946012514 H 0.0677642000 0 H8_0 H -0.5027608426 0.2012722631 -0.2775754317 H 0.1201610000 0 C3_0 C 0.1255846014 0.2449794949 -0.8362429841 C3 -0.3694294000 2 C7_0 C 0.0327381326 0.1017398208 -0.7850178617 C3 -0.1393062000 2 N2_0 N -0.3203619857 0.3953319968 -0.4512823385 N -0.4826460000 1 N1_0 N 0.1204493704 0.3358915456 -0.8208764701 N 0.6580224000 2 C4_0 C 0.2424078935 0.2112014960 -0.9402278701 C3 -0.0094750000 2 C6_0 C 0.1471047919 0.0701420973 -0.8893727765 C3 -0.1201610000 2 H7_0 H -0.0485390648 0.0568431465 -0.7312827592 H 0.1201610000 0 O0_0 O 0.0142991250 0.3703842892 -0.7347292102 O1 -0.3770620000 2 O1_0 O 0.2206691089 0.3795477703 -0.8928244921 O1 -0.3770620000 2 C5_0 C 0.2545140304 0.1245799243 -0.9661166344 C3 -0.1201610000 2 H4_0 H 0.3210216329 0.2561073674 -0.9992812438 H 0.1201610000 0 H6_0 H 0.1535555733 0.0018985819 -0.9127378414 H 0.1201610000 0 H5_0 H 0.3448213255 0.0984080304 -1.0462290114 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_589 _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 25.3692488072 _cell_length_b 3.9229489873 _cell_length_c 28.6009612332 _cell_angle_alpha 90.0000000000 _cell_angle_beta 123.7525708145 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6391765218 0.1515784880 0.9560785030 S2 -0.0456008000 3 C8_0 C 0.6485829436 -0.0190566179 0.9055534216 C3 0.4517458000 2 C11_0 C 0.5615584754 0.2758805089 0.9066462848 C3 0.0995224000 2 N0_0 N 0.7018132751 -0.1764228651 0.9145381578 N -0.5066723000 2 C9_0 C 0.5929927509 0.0248930051 0.8518003783 C3 -0.4854364000 2 C1_0 C 0.5231777453 0.4393510950 0.9253914645 C4 -0.1639421000 3 C10_0 C 0.5440307700 0.1931974819 0.8533330594 C3 -0.1193350000 2 C2_0 C 0.7580649360 -0.2645210712 0.9629684119 C3 0.4659746000 2 H0_0 H 0.6996184255 -0.2634359298 0.8792513747 H 0.3325750000 0 C0_0 C 0.5867292736 -0.1034588338 0.8028893294 C2 0.5043514000 1 H1_0 H 0.5120695372 0.2579834668 0.9481684411 H 0.0677642000 0 H2_0 H 0.4783464201 0.5311731678 0.8885628429 H 0.0677642000 0 H3_0 H 0.5482513276 0.6542421622 0.9538979321 H 0.0677642000 0 H8_0 H 0.4975776895 0.2496308829 0.8157828765 H 0.1201610000 0 C3_0 C 0.8050593375 -0.4500969356 0.9601454478 C3 -0.3694294000 2 C7_0 C 0.7735135022 -0.1825546578 1.0173620359 C3 -0.1393062000 2 N2_0 N 0.5827426589 -0.2181275386 0.7632011775 N -0.4826460000 1 N1_0 N 0.7943656168 -0.5710998858 0.9084162549 N 0.6580224000 2 C4_0 C 0.8637781108 -0.5337018417 1.0093690404 C3 -0.0094750000 2 C6_0 C 0.8313437486 -0.2702381793 1.0651451650 C3 -0.1201610000 2 H7_0 H 0.7399950961 -0.0449930499 1.0226594670 H 0.1201610000 0 O0_0 O 0.8352175025 -0.7546114760 0.9092846336 O1 -0.3770620000 2 O1_0 O 0.7432150502 -0.4948337490 0.8623598068 O1 -0.3770620000 2 C5_0 C 0.8773729330 -0.4446901984 1.0615957080 C3 -0.1201610000 2 H4_0 H 0.8970436539 -0.6770483221 1.0044360859 H 0.1201610000 0 H6_0 H 0.8414926341 -0.1996144633 1.1061716725 H 0.1201610000 0 H5_0 H 0.9221686437 -0.5167716029 1.0997615712 H 0.1201610000 0 O0_1 O 0.6480731816 0.5744120169 1.0540106451 O1 -0.3770620000 2 N1_1 N 0.6967826785 0.5349352985 1.1021259142 N 0.6580224000 2 O1_1 O 0.7457826379 0.3906122857 1.1097526307 O1 -0.3770620000 2 C3_1 C 0.6969215482 0.6495800626 1.1497656568 C3 -0.3694294000 2 C2_1 C 0.7485018358 0.5842866680 1.2065954345 C3 0.4659746000 2 C4_1 C 0.6420065253 0.8192025507 1.1382319653 C3 -0.0094750000 2 N0_1 N 0.8025162837 0.4257576857 1.2176295273 N -0.5066723000 2 C7_1 C 0.7403055411 0.6903651951 1.2493255399 C3 -0.1393062000 2 C5_1 C 0.6359805200 0.9205981262 1.1812445080 C3 -0.1201610000 2 H4_1 H 0.6048241952 0.8645549201 1.0943147708 H 0.1201610000 0 C8_1 C 0.8554219168 0.3153173920 1.2672112403 C3 0.4517458000 2 H0_1 H 0.8004415200 0.3772457589 1.1810381282 H 0.3325750000 0 C6_1 C 0.6856386838 0.8527141309 1.2370434739 C3 -0.1201610000 2 H7_1 H 0.7773649578 0.6485717388 1.2933095880 H 0.1201610000 0 H5_1 H 0.5937189707 1.0519776499 1.1727519145 H 0.1201610000 0 S0_1 S 0.8639205147 0.2767688690 1.3311336151 S2 -0.0456008000 3 C9_1 C 0.9101411406 0.1956640589 1.2715447054 C3 -0.4854364000 2 H6_1 H 0.6814386756 0.9294254741 1.2714026216 H 0.1201610000 0 C11_1 C 0.9395745416 0.1061900447 1.3637373183 C3 0.0995224000 2 C0_1 C 0.9156136569 0.1917153108 1.2251520267 C2 0.5043514000 1 C10_1 C 0.9574958939 0.0777058926 1.3267415764 C3 -0.1193350000 2 C1_1 C 0.9751600503 0.0137303562 1.4245642680 C4 -0.1639421000 3 N2_1 N 0.9182935353 0.1898300926 1.1855745002 N -0.4826460000 1 H8_1 H 1.0031683659 -0.0192181584 1.3375980775 H 0.1201610000 0 H1_1 H 0.9476154595 -0.1609613957 1.4331623223 H 0.0677642000 0 H2_1 H 0.9861725243 0.2393158505 1.4514011381 H 0.0677642000 0 H3_1 H 1.0199958008 -0.1101919125 1.4372016873 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_590 _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 15.4512900340 _cell_length_b 5.2662583407 _cell_length_c 15.6453636192 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.2892015240 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1277693407 0.8135717065 -0.1788131287 S2 -0.0456008000 3 C8_0 C 0.2328601467 0.7830864284 -0.1944397052 C3 0.4517458000 2 C11_0 C 0.1480808332 0.5569357168 -0.1048733290 C3 0.0995224000 2 N0_0 N 0.2671413720 0.9306538518 -0.2480141511 N -0.5066723000 2 C9_0 C 0.2822155016 0.5802001615 -0.1425515598 C3 -0.4854364000 2 C1_0 C 0.0784641894 0.4754926073 -0.0635767223 C4 -0.1639421000 3 C10_0 C 0.2326743956 0.4538309228 -0.0925079958 C3 -0.1193350000 2 C2_0 C 0.2289988962 1.1229794583 -0.3074556166 C3 0.4659746000 2 H0_0 H 0.3331719155 0.8908542654 -0.2470795137 H 0.3325750000 0 C0_0 C 0.3700853012 0.5088861156 -0.1420851614 C2 0.5043514000 1 H1_0 H 0.0115221387 0.4431019700 -0.1153389303 H 0.0677642000 0 H2_0 H 0.0687223146 0.6190817958 -0.0165810126 H 0.0677642000 0 H3_0 H 0.1006251369 0.2974431195 -0.0265081665 H 0.0677642000 0 H8_0 H 0.2592149200 0.2911955787 -0.0488141471 H 0.1201610000 0 C3_0 C 0.2833836358 1.2569137088 -0.3515709599 C3 -0.3694294000 2 C7_0 C 0.1370669106 1.2031297413 -0.3275891142 C3 -0.1393062000 2 N2_0 N 0.4431487148 0.4506098658 -0.1424633855 N -0.4826460000 1 N1_0 N 0.3768886510 1.1904560217 -0.3396199875 N 0.6580224000 2 C4_0 C 0.2466067210 1.4633397115 -0.4091915919 C3 -0.0094750000 2 C6_0 C 0.1022015085 1.4060686392 -0.3847913276 C3 -0.1201610000 2 H7_0 H 0.0916614511 1.1048993052 -0.2983308128 H 0.1201610000 0 O0_0 O 0.4110590016 0.9928835422 -0.2949516906 O1 -0.3770620000 2 O1_0 O 0.4222188737 1.3259783102 -0.3746578919 O1 -0.3770620000 2 C5_0 C 0.1568789380 1.5390062621 -0.4258767215 C3 -0.1201610000 2 H4_0 H 0.2915003818 1.5612592224 -0.4392763040 H 0.1201610000 0 H6_0 H 0.0314965743 1.4639342588 -0.3965069333 H 0.1201610000 0 H5_0 H 0.1289314199 1.6995403433 -0.4703043153 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_591 _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 3.8596428837 _cell_length_b 7.4019519117 _cell_length_c 40.7312450687 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8893124292 0.9533209475 0.0886234947 S2 -0.0456008000 3 C8_0 C 1.0357068067 0.7393605067 0.0987871128 C3 0.4517458000 2 C11_0 C 1.0068017845 0.9274444800 0.0477562440 C3 0.0995224000 2 N0_0 N 0.9874839458 0.6569564368 0.1287408493 N -0.5066723000 2 C9_0 C 1.1747161344 0.6527371091 0.0712836142 C3 -0.4854364000 2 C1_0 C 0.9505515131 1.0759342484 0.0236275111 C4 -0.1639421000 3 C10_0 C 1.1529883641 0.7615384785 0.0423672349 C3 -0.1193350000 2 C2_0 C 0.9510522713 0.7370869315 0.1589917787 C3 0.4659746000 2 H0_0 H 0.9308928650 0.5206044941 0.1290804251 H 0.3325750000 0 C0_0 C 1.3308383792 0.4808020634 0.0727243362 C2 0.5043514000 1 H1_0 H 1.0634082859 1.2030867374 0.0324156806 H 0.0677642000 0 H2_0 H 0.6736320809 1.1008984607 0.0194548717 H 0.0677642000 0 H3_0 H 1.0712245715 1.0408585699 0.0000646938 H 0.0677642000 0 H8_0 H 1.2511701101 0.7188071241 0.0185825903 H 0.1201610000 0 C3_0 C 0.8001079731 0.6415822299 0.1859909348 C3 -0.3694294000 2 C7_0 C 1.0637783827 0.9156123583 0.1649221066 C3 -0.1393062000 2 N2_0 N 1.4688451448 0.3399725876 0.0738665812 N -0.4826460000 1 N1_0 N 0.6737021276 0.4599893473 0.1828248255 N 0.6580224000 2 C4_0 C 0.7620623453 0.7254563365 0.2167485493 C3 -0.0094750000 2 C6_0 C 1.0285067410 0.9948809930 0.1954952288 C3 -0.1201610000 2 H7_0 H 1.1902838921 0.9907639325 0.1453210545 H 0.1201610000 0 O0_0 O 0.7354371445 0.3724501841 0.1568378405 O1 -0.3770620000 2 O1_0 O 0.5031560970 0.3924926084 0.2058299318 O1 -0.3770620000 2 C5_0 C 0.8746647455 0.9003983634 0.2216202636 C3 -0.1201610000 2 H4_0 H 0.6406988689 0.6490760055 0.2364283736 H 0.1201610000 0 H6_0 H 1.1281524537 1.1312443596 0.1990400584 H 0.1201610000 0 H5_0 H 0.8446182853 0.9625423432 0.2456507596 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_592 _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 8.2809452245 _cell_length_b 23.0949726954 _cell_length_c 12.2946758827 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2158582782 0.1247091218 0.3097730871 S2 -0.0456008000 3 C8_0 C -0.3179052384 0.1371007337 0.1895389028 C3 0.4517458000 2 C11_0 C -0.2219320155 0.0499596834 0.2946189513 C3 0.0995224000 2 N0_0 N -0.3638785955 0.1898482205 0.1492236024 N -0.5066723000 2 C9_0 C -0.3543293538 0.0841022147 0.1391488975 C3 -0.4854364000 2 C1_0 C -0.1479748096 0.0128520886 0.3806653437 C4 -0.1639421000 3 C10_0 C -0.2996260393 0.0351713548 0.2003699287 C3 -0.1193350000 2 C2_0 C -0.3241119507 0.2450089180 0.1802448025 C3 0.4659746000 2 H0_0 H -0.4384866186 0.1899442646 0.0816799324 H 0.3325750000 0 C0_0 C -0.4362813576 0.0798414883 0.0389870668 C2 0.5043514000 1 H1_0 H -0.1521204265 -0.0328095111 0.3564180038 H 0.0677642000 0 H2_0 H -0.2135559760 0.0170436473 0.4580903160 H 0.0677642000 0 H3_0 H -0.0211486874 0.0246801190 0.3950673964 H 0.0677642000 0 H8_0 H -0.3219812485 -0.0090703019 0.1736998327 H 0.1201610000 0 C3_0 C -0.3888558526 0.2941193654 0.1234562308 C3 -0.3694294000 2 C7_0 C -0.2196156699 0.2570989545 0.2680265884 C3 -0.1393062000 2 N2_0 N -0.5038867338 0.0759082780 -0.0444600564 N -0.4826460000 1 N1_0 N -0.4988307216 0.2886437808 0.0343312157 N 0.6580224000 2 C4_0 C -0.3455146843 0.3508046555 0.1532733434 C3 -0.0094750000 2 C6_0 C -0.1804494673 0.3132236223 0.2970090223 C3 -0.1201610000 2 H7_0 H -0.1638084629 0.2219472101 0.3129974850 H 0.1201610000 0 O0_0 O -0.5534003172 0.3330149004 -0.0102228179 O1 -0.3770620000 2 O1_0 O -0.5401476989 0.2384521155 0.0023207745 O1 -0.3770620000 2 C5_0 C -0.2421000659 0.3606251862 0.2392513275 C3 -0.1201610000 2 H4_0 H -0.3960157286 0.3861833474 0.1059019409 H 0.1201610000 0 H6_0 H -0.0976723325 0.3202646819 0.3644521577 H 0.1201610000 0 H5_0 H -0.2051060000 0.4042295244 0.2612743552 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_593 _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 7.3140636476 _cell_length_b 3.8813411194 _cell_length_c 41.2684641088 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.7591540370 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2205498788 0.7432508275 0.5879120744 S2 -0.0456008000 3 C8_0 C -0.0073055343 0.8934898430 0.5976530014 C3 0.4517458000 2 C11_0 C -0.1896824403 0.8637199180 0.5474959190 C3 0.0995224000 2 N0_0 N 0.0715802327 0.8801731981 0.6271970971 N -0.5066723000 2 C9_0 C 0.0828138979 1.0392868726 0.5702774321 C3 -0.4854364000 2 C1_0 C -0.3334896895 0.7949136727 0.5237399912 C4 -0.1639421000 3 C10_0 C -0.0229889606 1.0175806138 0.5420323515 C3 -0.1193350000 2 C2_0 C 0.0108790149 0.7571515167 0.6568116837 C3 0.4659746000 2 H0_0 H 0.2026433142 0.9814226931 0.6283302078 H 0.3325750000 0 C0_0 C 0.2551621045 1.1985893930 0.5716357546 C2 0.5043514000 1 H1_0 H -0.3514468152 0.5175501321 0.5196925850 H 0.0677642000 0 H2_0 H -0.2953945223 0.9169711698 0.5004408819 H 0.0677642000 0 H3_0 H -0.4666162322 0.8968476058 0.5323134826 H 0.0677642000 0 H8_0 H 0.0233182696 1.1174090075 0.5184974749 H 0.1201610000 0 C3_0 C 0.1259831601 0.7827193618 0.6841194595 C3 -0.3694294000 2 C7_0 C -0.1625094673 0.6027475848 0.6624161144 C3 -0.1393062000 2 N2_0 N 0.3972146426 1.3356703222 0.5733843149 N -0.4826460000 1 N1_0 N 0.3045040829 0.9363920712 0.6820270760 N 0.6580224000 2 C4_0 C 0.0649416711 0.6635529257 0.7148424379 C3 -0.0094750000 2 C6_0 C -0.2189428547 0.4832054948 0.6928059614 C3 -0.1201610000 2 H7_0 H -0.2557553213 0.5758503739 0.6426885722 H 0.1201610000 0 O0_0 O 0.3972987954 0.9484619314 0.7067451096 O1 -0.3770620000 2 O1_0 O 0.3650593893 1.0603431705 0.6552578695 O1 -0.3770620000 2 C5_0 C -0.1055224672 0.5145402276 0.7193455961 C3 -0.1201610000 2 H4_0 H 0.1556800047 0.6951814626 0.7348677762 H 0.1201610000 0 H6_0 H -0.3530809824 0.3623487764 0.6958321952 H 0.1201610000 0 H5_0 H -0.1505632399 0.4247828618 0.7433178616 H 0.1201610000 0 H4_1 H -0.3632858006 0.9970799526 0.7642499349 H 0.1201610000 0 C4_1 C -0.4410303973 1.1149939555 0.7843322340 C3 -0.0094750000 2 C3_1 C -0.3596742194 1.1345138733 0.8145979054 C3 -0.3694294000 2 C5_1 C -0.6156212572 1.2394741772 0.7804955752 C3 -0.1201610000 2 N1_1 N -0.1782851562 0.9972334942 0.8166836630 N 0.6580224000 2 C2_1 C -0.4576761922 1.2777162040 0.8421049797 C3 0.4659746000 2 C6_1 C -0.7122174988 1.3873181184 0.8071150580 C3 -0.1201610000 2 H5_1 H -0.6755922384 1.2228603646 0.7568340959 H 0.1201610000 0 O0_1 O -0.1078931659 0.8415820195 0.7928209749 O1 -0.3770620000 2 O1_1 O -0.0937752086 1.0342665292 0.8426098171 O1 -0.3770620000 2 N0_1 N -0.3806328039 1.2950696826 0.8719191509 N -0.5066723000 2 C7_1 C -0.6354972548 1.4041962711 0.8371804990 C3 -0.1393062000 2 H6_1 H -0.8478853800 1.4969187759 0.8042892440 H 0.1201610000 0 C8_1 C -0.4686284608 1.3375664991 0.9017725693 C3 0.4517458000 2 H0_1 H -0.2437764621 1.2293917367 0.8711190550 H 0.3325750000 0 H7_1 H -0.7120264321 1.5254485099 0.8572631311 H 0.1201610000 0 S0_1 S -0.6862375710 1.1870158188 0.9119365766 S2 -0.0456008000 3 C9_1 C -0.3862478298 1.4728181302 0.9289735812 C3 -0.4854364000 2 C11_1 C -0.6677834534 1.2991852584 0.9523840552 C3 0.0995224000 2 C0_1 C -0.2128604801 1.6316138857 0.9274415753 C2 0.5043514000 1 C10_1 C -0.5012978445 1.4458311474 0.9576651699 C3 -0.1193350000 2 C1_1 C -0.8220002654 1.2388446998 0.9763882129 C4 -0.1639421000 3 N2_1 N -0.0709364343 1.7718153694 0.9262191020 N -0.4826460000 1 H8_1 H -0.4626315526 1.5408593736 0.9812173679 H 0.1201610000 0 H1_1 H -0.9498808948 1.3486607953 0.9679480126 H 0.0677642000 0 H2_1 H -0.7913509821 1.3585587068 0.9996634400 H 0.0677642000 0 H3_1 H -0.8462842111 0.9627129429 0.9804093259 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_594 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6932821331 _cell_length_b 8.7077496292 _cell_length_c 20.7212336724 _cell_angle_alpha 77.5937513843 _cell_angle_beta 81.3280518295 _cell_angle_gamma 60.9041571443 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0231952338 0.2115338788 0.3657643740 S2 -0.0456008000 3 C8_0 C 0.0180310687 0.3980143166 0.3139668735 C3 0.4517458000 2 C11_0 C -0.0303786619 0.3086762391 0.4363530672 C3 0.0995224000 2 N0_0 N 0.0495862382 0.4215923234 0.2467298917 N -0.5066723000 2 C9_0 C -0.0217833085 0.5297956007 0.3511596178 C3 -0.4854364000 2 C1_0 C -0.0471426013 0.2116545534 0.5036193142 C4 -0.1639421000 3 C10_0 C -0.0520006179 0.4772821216 0.4201786576 C3 -0.1193350000 2 C2_0 C 0.0732431708 0.3218990238 0.2001341664 C3 0.4659746000 2 H0_0 H 0.0511972440 0.5399119486 0.2244959665 H 0.3325750000 0 C0_0 C -0.0227944829 0.6926140510 0.3234643135 C2 0.5043514000 1 H1_0 H -0.1559850536 0.1624725824 0.5072275271 H 0.0677642000 0 H2_0 H -0.0964709175 0.3024060589 0.5395768114 H 0.0677642000 0 H3_0 H 0.0969262484 0.0980450864 0.5186261855 H 0.0677642000 0 H8_0 H -0.0953507403 0.5661860928 0.4558934862 H 0.1201610000 0 C3_0 C 0.0952863113 0.3885189548 0.1313921930 C3 -0.3694294000 2 C7_0 C 0.0774316711 0.1540895988 0.2155585419 C3 -0.1393062000 2 N2_0 N -0.0187659948 0.8264941746 0.3011370859 N -0.4826460000 1 N1_0 N 0.0959443512 0.5561262690 0.1090338715 N 0.6580224000 2 C4_0 C 0.1176925578 0.2899747033 0.0823969044 C3 -0.0094750000 2 C6_0 C 0.1011412556 0.0587138296 0.1664227059 C3 -0.1201610000 2 H7_0 H 0.0591129709 0.0966622372 0.2665304978 H 0.1201610000 0 O0_0 O 0.0819776556 0.6489778888 0.1510494184 O1 -0.3770620000 2 O1_0 O 0.1121819907 0.6077748193 0.0485966630 O1 -0.3770620000 2 C5_0 C 0.1205199466 0.1264975861 0.0993954699 C3 -0.1201610000 2 H4_0 H 0.1307671895 0.3469822217 0.0310036586 H 0.1201610000 0 H6_0 H 0.1020319755 -0.0696432677 0.1807767656 H 0.1201610000 0 H5_0 H 0.1340523703 0.0527578616 0.0610364990 H 0.1201610000 0 H3_1 H 0.3082270932 -0.2494521694 0.3607605977 H 0.0677642000 0 C1_1 C 0.4487348496 -0.3642484905 0.3781646814 C4 -0.1639421000 3 C11_1 C 0.4775636849 -0.5319497946 0.3604533485 C3 0.0995224000 2 H1_1 H 0.4482234267 -0.3778622102 0.4319399577 H 0.0677642000 0 H2_1 H 0.5690039388 -0.3332436052 0.3564251957 H 0.0677642000 0 S0_1 S 0.5084772169 -0.5570636331 0.2779853048 S2 -0.0456008000 3 C10_1 C 0.4883913318 -0.6821384235 0.4010198236 C3 -0.1193350000 2 C8_1 C 0.5355580251 -0.7708940952 0.2969587039 C3 0.4517458000 2 C9_1 C 0.5223417114 -0.8199197866 0.3660247273 C3 -0.4854364000 2 H8_1 H 0.4728926489 -0.6982999025 0.4548519740 H 0.1201610000 0 N0_1 N 0.5604932998 -0.8768982695 0.2523634030 N -0.5066723000 2 C0_1 C 0.5403184044 -0.9848116866 0.4002875292 C2 0.5043514000 1 C2_1 C 0.5867260266 -0.8542527584 0.1846713643 C3 0.4659746000 2 H0_1 H 0.5706512489 -1.0007876739 0.2714125297 H 0.3325750000 0 N2_1 N 0.5543958701 -1.1177602479 0.4329049216 N -0.4826460000 1 C3_1 C 0.6143220644 -0.9897155172 0.1489855944 C3 -0.3694294000 2 C7_1 C 0.5881673156 -0.6995873369 0.1460262228 C3 -0.1393062000 2 N1_1 N 0.6140992672 -1.1530824139 0.1808707739 N 0.6580224000 2 C4_1 C 0.6418473943 -0.9670534644 0.0795851449 C3 -0.0094750000 2 C6_1 C 0.6161251615 -0.6806415547 0.0778402091 C3 -0.1201610000 2 H7_1 H 0.5710334022 -0.5926575522 0.1696050485 H 0.1201610000 0 O0_1 O 0.6350154553 -1.2635658283 0.1468507799 O1 -0.3770620000 2 O1_1 O 0.5919993737 -1.1819411589 0.2434376124 O1 -0.3770620000 2 C5_1 C 0.6429098731 -0.8143039540 0.0437661207 C3 -0.1201610000 2 H4_1 H 0.6623726254 -1.0746756282 0.0555980374 H 0.1201610000 0 H6_1 H 0.6202723771 -0.5605867157 0.0505349931 H 0.1201610000 0 H5_1 H 0.6665242565 -0.7978375190 -0.0098928267 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_595 _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 16.8346559803 _cell_length_b 17.8500458601 _cell_length_c 3.9209307653 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0852260041 0.5904565774 0.9570399188 S2 -0.0456008000 3 C8_0 C -0.1683974491 0.6444688887 0.8774567475 C3 0.4517458000 2 C11_0 C -0.0211853826 0.6545985706 0.7672110772 C3 0.0995224000 2 N0_0 N -0.2453248967 0.6301613777 0.9714441143 N -0.5066723000 2 C9_0 C -0.1460488109 0.7095867525 0.7003342089 C3 -0.4854364000 2 C1_0 C 0.0656645854 0.6389050965 0.7507739446 C4 -0.1639421000 3 C10_0 C -0.0623729003 0.7147858768 0.6442378456 C3 -0.1193350000 2 C2_0 C -0.2792872793 0.5720579547 1.1469674087 C3 0.4659746000 2 H0_0 H -0.2868946707 0.6714367238 0.9167534280 H 0.3325750000 0 C0_0 C -0.2027338172 0.7605896195 0.5737651508 C2 0.5043514000 1 H1_0 H 0.0778151979 0.5849733606 0.6251399731 H 0.0677642000 0 H2_0 H 0.0930926303 0.6374862215 1.0051677848 H 0.0677642000 0 H3_0 H 0.0958253766 0.6829550279 0.6057602438 H 0.0677642000 0 H8_0 H -0.0343690901 0.7614447240 0.5116983359 H 0.1201610000 0 C3_0 C -0.3621919592 0.5738385034 1.2311917570 C3 -0.3694294000 2 C7_0 C -0.2363380762 0.5084075838 1.2552709498 C3 -0.1393062000 2 N2_0 N -0.2515400402 0.8001238993 0.4597444431 N -0.4826460000 1 N1_0 N -0.4127704948 0.6355177482 1.1437294622 N 0.6580224000 2 C4_0 C -0.3978802849 0.5136624477 1.4049274208 C3 -0.0094750000 2 C6_0 C -0.2724735020 0.4500992196 1.4283496921 C3 -0.1201610000 2 H7_0 H -0.1733408305 0.5043229706 1.1989521409 H 0.1201610000 0 O0_0 O -0.3849778813 0.6891876952 0.9692417256 O1 -0.3770620000 2 O1_0 O -0.4833082012 0.6351550373 1.2412931372 O1 -0.3770620000 2 C5_0 C -0.3540989036 0.4518440110 1.5014085085 C3 -0.1201610000 2 H4_0 H -0.4609690533 0.5178382531 1.4613710824 H 0.1201610000 0 H6_0 H -0.2374314144 0.4019031380 1.5079043362 H 0.1201610000 0 H5_0 H -0.3826112380 0.4056008135 1.6341678618 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_596 _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 3.8815254683 _cell_length_b 7.3156977282 _cell_length_c 41.2523596845 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.2420393411 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5778841146 0.9014320018 -0.3417222238 S2 -0.0456008000 3 C8_0 C -0.4283805452 0.6861991344 -0.3315529402 C3 0.4517458000 2 C11_0 C -0.4601410030 0.8740470435 -0.3821597372 C3 0.0995224000 2 N0_0 N -0.4747832116 0.6048446718 -0.3016995351 N -0.5066723000 2 C9_0 C -0.2893341772 0.5978381444 -0.3587447223 C3 -0.4854364000 2 C1_0 C -0.5175946320 1.0227839879 -0.4061756078 C4 -0.1639421000 3 C10_0 C -0.3124121445 0.7065049413 -0.3874293308 C3 -0.1193350000 2 C2_0 C -0.4957593046 0.6884414578 -0.2718973389 C3 0.4659746000 2 H0_0 H -0.5404607665 0.4681853424 -0.3008898996 H 0.3325750000 0 C0_0 C -0.1307717529 0.4248149730 -0.3572164383 C2 0.5043514000 1 H1_0 H -0.7932215426 1.0459508450 -0.4101941115 H 0.0677642000 0 H2_0 H -0.3947148437 0.9869743714 -0.4294453595 H 0.0677642000 0 H3_0 H -0.4092445351 1.1526205848 -0.3977670302 H 0.0677642000 0 H8_0 H -0.2138249324 0.6627039556 -0.4109689273 H 0.1201610000 0 C3_0 C -0.6422413039 0.5965234625 -0.2443698115 C3 -0.3694294000 2 C7_0 C -0.3699673632 0.8673388410 -0.2669980530 C3 -0.1393062000 2 N2_0 N 0.0091206029 0.2831576609 -0.3559929180 N -0.4826460000 1 N1_0 N -0.7790106459 0.4146640205 -0.2464213725 N 0.6580224000 2 C4_0 C -0.6656057531 0.6845928829 -0.2141148342 C3 -0.0094750000 2 C6_0 C -0.3906191709 0.9507129402 -0.2369431733 C3 -0.1201610000 2 H7_0 H -0.2463217451 0.9394178129 -0.2870979316 H 0.1201610000 0 O0_0 O -0.7389716392 0.3245044184 -0.2723519186 O1 -0.3770620000 2 O1_0 O -0.9371722829 0.3494293077 -0.2225238337 O1 -0.3770620000 2 C5_0 C -0.5417534692 0.8600221350 -0.2103068593 C3 -0.1201610000 2 H4_0 H -0.7859548406 0.6112955649 -0.1940179163 H 0.1201610000 0 H6_0 H -0.2814476525 1.0869959310 -0.2341367923 H 0.1201610000 0 H5_0 H -0.5614005579 0.9252516820 -0.1866548659 H 0.1201610000 0 H8_1 H -0.7052936002 0.7235168581 -0.4482448648 H 0.1201610000 0 C10_1 C -0.8010129169 0.6821961811 -0.4717912472 C3 -0.1193350000 2 C9_1 C -0.7750107995 0.7940863875 -0.5000432443 C3 -0.4854364000 2 C11_1 C -0.9535057207 0.5166044661 -0.4772606395 C3 0.0995224000 2 C0_1 C -0.6157044049 0.9667416294 -0.5013937151 C2 0.5043514000 1 C8_1 C -0.9161995018 0.7098006520 -0.5274256315 C3 0.4517458000 2 S0_1 S -1.0675422415 0.4944155835 -0.5176794422 S2 -0.0456008000 3 C1_1 C -1.0254165750 0.3675029111 -0.4535207369 C4 -0.1639421000 3 N2_1 N -0.4784466024 1.1091731141 -0.5031234529 N -0.4826460000 1 N0_1 N -0.9248389130 0.7949450366 -0.5569840054 N -0.5066723000 2 H1_1 H -0.9069370792 0.4005160785 -0.4302153156 H 0.0677642000 0 H2_1 H -0.9217088294 0.2364156304 -0.4620924302 H 0.0677642000 0 H3_1 H -1.3033194917 0.3483546671 -0.4495090358 H 0.0677642000 0 C2_1 C -1.0430183605 0.7404926717 -0.5866011817 C3 0.4659746000 2 H0_1 H -0.8234274662 0.9262214603 -0.5581380218 H 0.3325750000 0 C3_1 C -1.0131054802 0.8613597389 -0.6139287172 C3 -0.3694294000 2 C7_1 C -1.1964576912 0.5683238367 -0.5921865258 C3 -0.1393062000 2 N1_1 N -0.8599677344 1.0394696306 -0.6118547497 N 0.6580224000 2 C4_1 C -1.1272562665 0.8068325953 -0.6446510332 C3 -0.0094750000 2 C6_1 C -1.3110767029 0.5183331541 -0.6225778102 C3 -0.1201610000 2 H7_1 H -1.2265302460 0.4709020796 -0.5724460989 H 0.1201610000 0 O0_1 O -0.8443695240 1.1375726629 -0.6365771955 O1 -0.3770620000 2 O1_1 O -0.7401119528 1.0942842542 -0.5850919132 O1 -0.3770620000 2 C5_1 C -1.2754879506 0.6373481780 -0.6491357615 C3 -0.1201610000 2 H4_1 H -1.0923677676 0.9017805712 -0.6646930186 H 0.1201610000 0 H6_1 H -1.4313957794 0.3848559300 -0.6255916877 H 0.1201610000 0 H5_1 H -1.3613134561 0.5973856927 -0.6731085729 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_597 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2959416103 _cell_length_b 3.9301474966 _cell_length_c 82.8518111976 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.8773702246 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1373706857 -0.2175433930 0.7063000779 S2 -0.0456008000 3 C8_0 C -0.9144230903 -0.0717147637 0.7011688690 C3 0.4517458000 2 C11_0 C -1.1439818577 -0.0845691608 0.7263603623 C3 0.0995224000 2 N0_0 N -0.8080885845 -0.0991115403 0.6863871069 N -0.5066723000 2 C9_0 C -0.8496299425 0.0830655932 0.7146569480 C3 -0.4854364000 2 C1_0 C -1.3105880509 -0.1462283340 0.7383231090 C4 -0.1639421000 3 C10_0 C -0.9820143229 0.0706012867 0.7288598026 C3 -0.1193350000 2 C2_0 C -0.8422126813 -0.2390249888 0.6719026717 C3 0.4659746000 2 H0_0 H -0.6749376417 -0.0020428969 0.6855729418 H 0.3325750000 0 C0_0 C -0.6758810504 0.2420680702 0.7138142979 C2 0.5043514000 1 H1_0 H -1.3330834903 -0.4191145886 0.7406524943 H 0.0677642000 0 H2_0 H -1.4356302183 -0.0469590720 0.7338799117 H 0.0677642000 0 H3_0 H -1.2941576281 -0.0203169543 0.7498868078 H 0.0677642000 0 H8_0 H -0.9574974386 0.1780431772 0.7404964786 H 0.1201610000 0 C3_0 C -0.7016270845 -0.2333398677 0.6581448037 C3 -0.3694294000 2 C7_0 C -1.0122111255 -0.3923815079 0.6695527408 C3 -0.1393062000 2 N2_0 N -0.5324928602 0.3798234261 0.7129242961 N -0.4826460000 1 N1_0 N -0.5251605668 -0.0738854774 0.6585433710 N 0.6580224000 2 C4_0 C -0.7340545405 -0.3785122556 0.6432700711 C3 -0.0094750000 2 C6_0 C -1.0409680464 -0.5354505541 0.6547981208 C3 -0.1201610000 2 H7_0 H -1.1249800079 -0.4002266379 0.6794356482 H 0.1201610000 0 O0_0 O -0.4127016788 -0.0650028811 0.6459200456 O1 -0.3770620000 2 O1_0 O -0.4870525470 0.0596045137 0.6716720812 O1 -0.3770620000 2 C5_0 C -0.9009710140 -0.5305766901 0.6415411999 C3 -0.1201610000 2 H4_0 H -0.6249383779 -0.3683548565 0.6331158114 H 0.1201610000 0 H6_0 H -1.1737252130 -0.6544483913 0.6536477928 H 0.1201610000 0 H5_0 H -0.9221650975 -0.6426911620 0.6299152715 H 0.1201610000 0 H5_1 H -1.0858086145 -0.0754507520 0.6210339539 H 0.1201610000 0 C5_1 C -1.1084070143 -0.1847855166 0.6093849233 C3 -0.1201610000 2 C4_1 C -1.2754219274 -0.3374324893 0.6077499136 C3 -0.0094750000 2 C6_1 C -0.9700184520 -0.1758429349 0.5960051241 C3 -0.1201610000 2 C3_1 C -1.3095450436 -0.4791887749 0.5928482029 C3 -0.3694294000 2 H4_1 H -1.3832767098 -0.3507491097 0.6179980124 H 0.1201610000 0 C7_1 C -1.0005080463 -0.3152076762 0.5812175943 C3 -0.1393062000 2 H6_1 H -0.8371881565 -0.0564577375 0.5970873370 H 0.1201610000 0 N1_1 N -1.4859558790 -0.6393407760 0.5925321645 N 0.6580224000 2 C2_1 C -1.1706875459 -0.4690231139 0.5789645082 C3 0.4659746000 2 H7_1 H -0.8890462011 -0.3039550149 0.5712280661 H 0.1201610000 0 O0_1 O -1.5253383337 -0.7705409159 0.5793912634 O1 -0.3770620000 2 O1_1 O -1.5971568016 -0.6510890623 0.6052271471 O1 -0.3770620000 2 N0_1 N -1.2066576947 -0.6050513247 0.5644539134 N -0.5066723000 2 C8_1 C -1.1026092508 -0.6267140861 0.5495390134 C3 0.4517458000 2 H0_1 H -1.3396218200 -0.7033052579 0.5653662561 H 0.3325750000 0 S0_1 S -0.8798051387 -0.4810345779 0.5442729911 S2 -0.0456008000 3 C9_1 C -1.1699710041 -0.7745850461 0.5360113368 C3 -0.4854364000 2 C11_1 C -0.8765917195 -0.6048240287 0.5240996631 C3 0.0995224000 2 C0_1 C -1.3440944242 -0.9319629146 0.5367959005 C2 0.5043514000 1 C10_1 C -1.0397939984 -0.7562590292 0.5216863377 C3 -0.1193350000 2 C1_1 C -0.7105212254 -0.5443228218 0.5120515838 C4 -0.1639421000 3 N2_1 N -1.4874830801 -1.0693037049 0.5375335696 N -0.4826460000 1 H8_1 H -1.0684837320 -0.8537822766 0.5099844553 H 0.1201610000 0 H1_1 H -0.7360355792 -0.6382691063 0.5000521822 H 0.0677642000 0 H2_1 H -0.6756641742 -0.2727336622 0.5109748702 H 0.0677642000 0 H3_1 H -0.5888999195 -0.6749624779 0.5156504885 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_598 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2468734119 _cell_length_b 3.9470463886 _cell_length_c 82.4109966341 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.8459355107 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7110538359 -0.2323851744 0.7060702192 S2 -0.0456008000 3 C8_0 C -0.4958074234 -0.0794238543 0.7014145794 C3 0.4517458000 2 C11_0 C -0.6867562717 -0.1047813045 0.7262322650 C3 0.0995224000 2 N0_0 N -0.4101544311 -0.0989348883 0.6868681946 N -0.5066723000 2 C9_0 C -0.4104807926 0.0734833273 0.7150937920 C3 -0.4854364000 2 C1_0 C -0.8336233544 -0.1735654609 0.7380338634 C4 -0.1639421000 3 C10_0 C -0.5209992968 0.0540516665 0.7290734293 C3 -0.1193350000 2 C2_0 C -0.4632391793 -0.2312801744 0.6720896895 C3 0.4659746000 2 H0_0 H -0.2774754492 0.0003062468 0.6865884204 H 0.3325750000 0 C0_0 C -0.2382014331 0.2363605190 0.7144393706 C2 0.5043514000 1 H1_0 H -0.8497436260 -0.4463013402 0.7402155927 H 0.0677642000 0 H2_0 H -0.9680824892 -0.0781926604 0.7335947296 H 0.0677642000 0 H3_0 H -0.7981719455 -0.0494487582 0.7496441594 H 0.0677642000 0 H8_0 H -0.4788848939 0.1589128493 0.7408212065 H 0.1201610000 0 C3_0 C -0.3410405805 -0.2085622209 0.6587657444 C3 -0.3694294000 2 C7_0 C -0.6354691531 -0.3904899453 0.6689493364 C3 -0.1393062000 2 N2_0 N -0.0961950605 0.3757593006 0.7134598201 N -0.4826460000 1 N1_0 N -0.1677994067 -0.0334458450 0.6599322321 N 0.6580224000 2 C4_0 C -0.3904545117 -0.3483638761 0.6435447857 C3 -0.0094750000 2 C6_0 C -0.6816978022 -0.5256907674 0.6538529495 C3 -0.1201610000 2 H7_0 H -0.7353965113 -0.4095912078 0.6784760870 H 0.1201610000 0 O0_0 O -0.0786492929 0.0095220324 0.6473933103 O1 -0.3770620000 2 O1_0 O -0.1090148604 0.0801801440 0.6735365557 O1 -0.3770620000 2 C5_0 C -0.5582589647 -0.5085754771 0.6410579870 C3 -0.1201610000 2 H4_0 H -0.2922023927 -0.3259378482 0.6339020543 H 0.1201610000 0 H6_0 H -0.8154327123 -0.6492254045 0.6520682386 H 0.1201610000 0 H5_0 H -0.5944731633 -0.6185372679 0.6292682319 H 0.1201610000 0 H1_1 H -0.9107766557 -0.0877299411 0.6244303756 H 0.0677642000 0 C1_1 C -0.8792238949 -0.1888263567 0.6124557224 C4 -0.1639421000 3 C11_1 C -1.0328579260 -0.1065663936 0.6006760661 C3 0.0995224000 2 H2_1 H -0.8606512713 -0.4640938959 0.6135312809 H 0.0677642000 0 H3_1 H -0.7474676653 -0.0841415081 0.6085701204 H 0.0677642000 0 S0_1 S -1.0208327802 -0.2217900845 0.5803801266 S2 -0.0456008000 3 C10_1 C -1.1964224474 0.0525203044 0.6035532896 C3 -0.1193350000 2 C8_1 C -1.2382463365 -0.0639891392 0.5756621047 C3 0.4517458000 2 C9_1 C -1.3151784212 0.0810528381 0.5894628533 C3 -0.4854364000 2 H8_1 H -1.2311750623 0.1499239760 0.6154228298 H 0.1201610000 0 N0_1 N -1.3307651701 -0.0719599859 0.5609012502 N -0.5066723000 2 C0_1 C -1.4884290765 0.2420402753 0.5889108689 C2 0.5043514000 1 C2_1 C -1.2845144499 -0.1989758580 0.5461056663 C3 0.4659746000 2 H0_1 H -1.4619730431 0.0339385303 0.5603764731 H 0.3325750000 0 N2_1 N -1.6319938382 0.3787276187 0.5880481336 N -0.4826460000 1 C3_1 C -1.4117587379 -0.1694482458 0.5324661385 C3 -0.3694294000 2 C7_1 C -1.1146742385 -0.3614722875 0.5432832033 C3 -0.1393062000 2 N1_1 N -1.5874287470 -0.0039980264 0.5333969364 N 0.6580224000 2 C4_1 C -1.3664055760 -0.2968029387 0.5171850411 C3 -0.0094750000 2 C6_1 C -1.0738011455 -0.4888344032 0.5281545804 C3 -0.1201610000 2 H7_1 H -1.0120016071 -0.3902511953 0.5530979075 H 0.1201610000 0 O0_1 O -1.6888055969 0.0192433040 0.5209103348 O1 -0.3770620000 2 O1_1 O -1.6363951706 0.1191299229 0.5468105773 O1 -0.3770620000 2 C5_1 C -1.1999718237 -0.4573387715 0.5149335753 C3 -0.1201610000 2 H4_1 H -1.4662841133 -0.2623105106 0.5072174518 H 0.1201610000 0 H6_1 H -0.9420638993 -0.6171370856 0.5266953384 H 0.1201610000 0 H5_1 H -1.1686800725 -0.5587546641 0.5030489472 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_599 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.4496499690 _cell_length_b 3.8547759980 _cell_length_c 15.1105180018 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.3994784084 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0442131436 0.5529526933 -0.9219954928 S2 -0.0456008000 3 C8_0 C -0.0489798167 0.4312093914 -1.0306710961 C3 0.4517458000 2 C11_0 C -0.0238123282 0.4254790654 -0.9268228061 C3 0.0995224000 2 N0_0 N -0.0636320007 0.4901106624 -1.0781887141 N -0.5066723000 2 C9_0 C -0.0351399313 0.2928477767 -1.0686179674 C3 -0.4854364000 2 C1_0 C -0.0120508225 0.4560573514 -0.8478599714 C4 -0.1639421000 3 C10_0 C -0.0209298842 0.2941139878 -1.0085890389 C3 -0.1193350000 2 C2_0 C -0.0789923170 0.5527665751 -1.0489528974 C3 0.4659746000 2 H0_0 H -0.0633094864 0.5177141807 -1.1461576756 H 0.3325750000 0 C0_0 C -0.0356055671 0.1618446902 -1.1557014541 C2 0.5043514000 1 H1_0 H -0.0167386772 0.3193478989 -0.7908027185 H 0.0677642000 0 H2_0 H -0.0100438854 0.7273707788 -0.8278622782 H 0.0677642000 0 H3_0 H -0.0001608105 0.3433998135 -0.8629954101 H 0.0677642000 0 H8_0 H -0.0090217218 0.1965399262 -1.0259483277 H 0.1201610000 0 C3_0 C -0.0917904994 0.6883408414 -1.1081591591 C3 -0.3694294000 2 C7_0 C -0.0830430398 0.4856432050 -0.9609732060 C3 -0.1393062000 2 N2_0 N -0.0361637698 0.0476955602 -1.2276758994 N -0.4826460000 1 N1_0 N -0.0892177760 0.7737976092 -1.1988117378 N 0.6580224000 2 C4_0 C -0.1075965385 0.7482968757 -1.0790964205 C3 -0.0094750000 2 C6_0 C -0.0987018975 0.5475086369 -0.9337105627 C3 -0.1201610000 2 H7_0 H -0.0739290785 0.3726255737 -0.9138364816 H 0.1201610000 0 O0_0 O -0.0761424632 0.6760136120 -1.2324488453 O1 -0.3770620000 2 O1_0 O -0.0999726281 0.9429770863 -1.2424589013 O1 -0.3770620000 2 C5_0 C -0.1111458356 0.6800944145 -0.9926244077 C3 -0.1201610000 2 H4_0 H -0.1168565101 0.8448471645 -1.1276780447 H 0.1201610000 0 H6_0 H -0.1013008295 0.4844921101 -0.8657476512 H 0.1201610000 0 H5_0 H -0.1234893448 0.7246670089 -0.9709015261 H 0.1201610000 0 H1_1 H -0.1256431119 0.6474378526 -0.7609856479 H 0.0677642000 0 C1_1 C -0.1373914817 0.5287591322 -0.7838598979 C4 -0.1639421000 3 C11_1 C -0.1493001654 0.5610122567 -0.7130781803 C3 0.0995224000 2 H2_1 H -0.1351274056 0.2568764820 -0.8010349299 H 0.0677642000 0 H3_1 H -0.1421064912 0.6604871280 -0.8446724808 H 0.0677642000 0 S0_1 S -0.1695995961 0.4258471606 -0.7308801945 S2 -0.0456008000 3 C10_1 C -0.1466382298 0.6954472074 -0.6296940268 C3 -0.1193350000 2 C8_1 C -0.1745632248 0.5453157879 -0.6255213724 C3 0.4517458000 2 C9_1 C -0.1608484854 0.6923898659 -0.5789174825 C3 -0.4854364000 2 H8_1 H -0.1348184987 0.7948342508 -0.6040547944 H 0.1201610000 0 N0_1 N -0.1892980691 0.5008914594 -0.5876682579 N -0.5066723000 2 C0_1 C -0.1613850418 0.8286110067 -0.4927392635 C2 0.5043514000 1 C2_1 C -0.2038867361 0.3570978971 -0.6189805641 C3 0.4659746000 2 H0_1 H -0.1897497449 0.5729777302 -0.5216565775 H 0.3325750000 0 N2_1 N -0.1619802613 0.9483949746 -0.4216986241 N -0.4826460000 1 C3_1 C -0.2170291600 0.3136406074 -0.5606651649 C3 -0.3694294000 2 C7_1 C -0.2069139741 0.2463453635 -0.7075849113 C3 -0.1393062000 2 N1_1 N -0.2160299403 0.4336204053 -0.4706044824 N 0.6580224000 2 C4_1 C -0.2318793667 0.1562503202 -0.5909113705 C3 -0.0094750000 2 C6_1 C -0.2216873295 0.0939861821 -0.7360744780 C3 -0.1201610000 2 H7_1 H -0.1977368064 0.2861713093 -0.7559923845 H 0.1201610000 0 O0_1 O -0.2280144828 0.3906214035 -0.4240468695 O1 -0.3770620000 2 O1_1 O -0.2030938594 0.5857381703 -0.4400554625 O1 -0.3770620000 2 C5_1 C -0.2342566757 0.0451074534 -0.6775425323 C3 -0.1201610000 2 H4_1 H -0.2414877642 0.1255952285 -0.5446663309 H 0.1201610000 0 H6_1 H -0.2234534188 0.0127738264 -0.8050564101 H 0.1201610000 0 H5_1 H -0.2458215940 -0.0773274791 -0.6996532354 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 7.6907287639 _cell_length_b 41.2698289534 _cell_length_c 8.5272504452 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.2948062231 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1148762414 0.0916507351 0.4721503107 S2 -0.0456008000 3 C8_0 C -0.9633757511 0.0829604560 0.2515783919 C3 0.4517458000 2 C11_0 C -1.1583597817 0.0510185305 0.5307540512 C3 0.0995224000 2 N0_0 N -0.8594692036 0.1048946685 0.1203776382 N -0.5066723000 2 C9_0 C -0.9535963341 0.0493068945 0.2245118559 C3 -0.4854364000 2 C1_0 C -1.2852498770 0.0418295003 0.7191139985 C4 -0.1639421000 3 C10_0 C -1.0643103556 0.0316698809 0.3849590233 C3 -0.1193350000 2 C2_0 C -0.8640527546 0.1381045560 0.1181776387 C3 0.4659746000 2 H0_0 H -0.7531072429 0.0957694548 0.0011217691 H 0.3325750000 0 C0_0 C -0.8518073604 0.0346602143 0.0567671576 C2 0.5043514000 1 H1_0 H -1.2379974359 0.0541037759 0.8071923707 H 0.0677642000 0 H2_0 H -1.2775634510 0.0155846617 0.7351670329 H 0.0677642000 0 H3_0 H -1.4398252749 0.0480726428 0.7632888963 H 0.0677642000 0 H8_0 H -1.0739254600 0.0053735461 0.3896951796 H 0.1201610000 0 C3_0 C -0.7244477050 0.1558122069 -0.0332104489 C3 -0.3694294000 2 C7_0 C -1.0039583871 0.1566130729 0.2603369851 C3 -0.1393062000 2 N2_0 N -0.7702346471 0.0222801157 -0.0825616558 N -0.4826460000 1 N1_0 N -0.5727255093 0.1402321935 -0.1856486133 N 0.6580224000 2 C4_0 C -0.7292490160 0.1898288217 -0.0374167266 C3 -0.0094750000 2 C6_0 C -1.0039095451 0.1901485305 0.2538497998 C3 -0.1201610000 2 H7_0 H -1.1181980689 0.1446706933 0.3761506408 H 0.1201610000 0 O0_0 O -0.5612526075 0.1095166184 -0.1891096785 O1 -0.3770620000 2 O1_0 O -0.4532800577 0.1569146237 -0.3114269890 O1 -0.3770620000 2 C5_0 C -0.8663518667 0.2070919482 0.1052378216 C3 -0.1201610000 2 H4_0 H -0.6228417393 0.2020173526 -0.1565099577 H 0.1201610000 0 H6_0 H -1.1155808466 0.2033066353 0.3666477734 H 0.1201610000 0 H5_0 H -0.8645767925 0.2334406753 0.1016670611 H 0.1201610000 0 N1_1 N -0.8266521640 0.1051657823 0.6547325547 N 0.6580224000 2 O0_1 O -0.8391295940 0.1358756955 0.6565571326 O1 -0.3770620000 2 O1_1 O -0.9460710526 0.0885934338 0.7812582629 O1 -0.3770620000 2 C3_1 C -0.6742288680 0.0894306334 0.5036742303 C3 -0.3694294000 2 C2_1 C -0.5369001558 0.1068595988 0.3499310320 C3 0.4659746000 2 C4_1 C -0.6651407374 0.0554905439 0.5121897559 C3 -0.0094750000 2 N0_1 N -0.5418627909 0.1400287194 0.3465390627 N -0.5066723000 2 C7_1 C -0.3990861819 0.0881545127 0.2073630639 C3 -0.1393062000 2 C5_1 C -0.5276143346 0.0381059143 0.3705065121 C3 -0.1201610000 2 H4_1 H -0.7671520673 0.0437125931 0.6348890116 H 0.1201610000 0 C8_1 C -0.4395718278 0.1620220363 0.2152317476 C3 0.4517458000 2 H0_1 H -0.6485595801 0.1491838408 0.4657822036 H 0.3325750000 0 C6_1 C -0.3957202659 0.0547021311 0.2174079456 C3 -0.1201610000 2 H7_1 H -0.2887731948 0.0999489214 0.0885601834 H 0.1201610000 0 H5_1 H -0.5184781513 0.0118678858 0.3764622327 H 0.1201610000 0 S0_1 S -0.2828915961 0.1537812057 -0.0046885672 S2 -0.0456008000 3 C9_1 C -0.4560274224 0.1956714367 0.2430306469 C3 -0.4854364000 2 H6_1 H -0.2861966947 0.0409754727 0.1061587007 H 0.1201610000 0 C11_1 C -0.2481362570 0.1945665185 -0.0620422204 C3 0.0995224000 2 C0_1 C -0.5562302067 0.2097668291 0.4121034879 C2 0.5043514000 1 C10_1 C -0.3491372272 0.2136769081 0.0834503178 C3 -0.1193350000 2 C1_1 C -0.1206561556 0.2043825902 -0.2492444312 C4 -0.1639421000 3 N2_1 N -0.6328752748 0.2214037559 0.5537337645 N -0.4826460000 1 H8_1 H -0.3523951400 0.2400030378 0.0786709912 H 0.1201610000 0 H1_1 H 0.0360042533 0.2033768204 -0.2841943480 H 0.0677642000 0 H2_1 H -0.1438676901 0.1887360279 -0.3419286295 H 0.0677642000 0 H3_1 H -0.1553849199 0.2294249302 -0.2684305770 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 8.2526160914 _cell_length_b 40.1417731621 _cell_length_c 8.8878957180 _cell_angle_alpha 90.0000000000 _cell_angle_beta 125.8426743877 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4875566356 0.8942697634 0.6732021424 S2 -0.0456008000 3 C8_0 C 0.4498075434 0.9038412413 0.8404125875 C3 0.4517458000 2 C11_0 C 0.5137977377 0.9359013252 0.6363349932 C3 0.0995224000 2 N0_0 N 0.4284491443 0.8820464275 0.9465756582 N -0.5066723000 2 C9_0 C 0.4513330888 0.9385549377 0.8606414387 C3 -0.4854364000 2 C1_0 C 0.5593894765 0.9454233245 0.5029384155 C4 -0.1639421000 3 C10_0 C 0.4894347476 0.9562371908 0.7450579744 C3 -0.1193350000 2 C2_0 C 0.4231589646 0.8480112428 0.9505227079 C3 0.4659746000 2 H0_0 H 0.4164916597 0.8924490313 1.0464890021 H 0.3325750000 0 C0_0 C 0.4221917242 0.9541976316 0.9847716016 C2 0.5043514000 1 H1_0 H 0.6857795876 0.9311109896 0.5265181559 H 0.0677642000 0 H2_0 H 0.5985843775 0.9719668129 0.5206067725 H 0.0677642000 0 H3_0 H 0.4321595566 0.9415642330 0.3580199388 H 0.0677642000 0 H8_0 H 0.5043001598 0.9832417689 0.7494971787 H 0.1201610000 0 C3_0 C 0.4051938560 0.8313926947 1.0833499403 C3 -0.3694294000 2 C7_0 C 0.4336756140 0.8274448564 0.8272597853 C3 -0.1393062000 2 N2_0 N 0.3960388336 0.9674339485 1.0862910417 N -0.4826460000 1 N1_0 N 0.3991159178 0.8489867356 1.2204566730 N 0.6580224000 2 C4_0 C 0.3934095088 0.7964715917 1.0849089177 C3 -0.0094750000 2 C6_0 C 0.4239140109 0.7931103420 0.8329708148 C3 -0.1201610000 2 H7_0 H 0.4461396273 0.8385749013 0.7229423007 H 0.1201610000 0 O0_0 O 0.3837837050 0.8331288199 1.3320367392 O1 -0.3770620000 2 O1_0 O 0.4107554954 0.8805431129 1.2265517759 O1 -0.3770620000 2 C5_0 C 0.4023288692 0.7772419266 0.9611144240 C3 -0.1201610000 2 H4_0 H 0.3741178044 0.7854722029 1.1851798906 H 0.1201610000 0 H6_0 H 0.4317214798 0.7783729538 0.7343866284 H 0.1201610000 0 H5_0 H 0.3902755512 0.7502199614 0.9610153950 H 0.1201610000 0 H2_1 H 0.6952472196 0.8158332656 0.6535014848 H 0.0677642000 0 C1_1 C 0.8363393607 0.8047909621 0.6910661291 C4 -0.1639421000 3 C11_1 C 0.8806308680 0.8145269901 0.5570256785 C3 0.0995224000 2 H1_1 H 0.8233900345 0.7775915258 0.6902604312 H 0.0677642000 0 H3_1 H 0.9539152005 0.8125081367 0.8334053796 H 0.0677642000 0 S0_1 S 0.9007253784 0.8562416731 0.5167602039 S2 -0.0456008000 3 C10_1 C 0.9092467389 0.7943060944 0.4507550346 C3 -0.1193350000 2 C8_1 C 0.9418898281 0.8468405917 0.3516024348 C3 0.4517458000 2 C9_1 C 0.9449718877 0.8121321298 0.3339333387 C3 -0.4854364000 2 H8_1 H 0.9084015749 0.7672254595 0.4576336819 H 0.1201610000 0 N0_1 N 0.9622309056 0.8687539641 0.2452683379 N -0.5066723000 2 C0_1 C 0.9763631346 0.7963554551 0.2116569789 C2 0.5043514000 1 C2_1 C 0.9674191879 0.9028020982 0.2424237212 C3 0.4659746000 2 H0_1 H 0.9748577525 0.8585161677 0.1454950984 H 0.3325750000 0 N2_1 N 1.0026904466 0.7826073808 0.1114343814 N -0.4826460000 1 C3_1 C 0.9852019425 0.9197160522 0.1102300125 C3 -0.3694294000 2 C7_1 C 0.9562837936 0.9230935154 0.3661311050 C3 -0.1393062000 2 N1_1 N 0.9923140675 0.9023939614 -0.0270388986 N 0.6580224000 2 C4_1 C 0.9937510375 0.9546656398 0.1083016890 C3 -0.0094750000 2 C6_1 C 0.9624433725 0.9574695949 0.3597751647 C3 -0.1201610000 2 H7_1 H 0.9450215694 0.9117502998 0.4707073786 H 0.1201610000 0 O0_1 O 1.0078653488 0.9184700360 -0.1378180849 O1 -0.3770620000 2 O1_1 O 0.9812164875 0.8708307829 -0.0339334474 O1 -0.3770620000 2 C5_1 C 0.9820453438 0.9736613272 0.2311959621 C3 -0.1201610000 2 H4_1 H 1.0103443646 0.9659815236 0.0070210744 H 0.1201610000 0 H6_1 H 0.9514565685 0.9718879505 0.4574123691 H 0.1201610000 0 H5_1 H 0.9852794752 1.0007441764 0.2260710374 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_602 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1222695648 _cell_length_b 11.5120796533 _cell_length_c 12.7651686927 _cell_angle_alpha 90.0329061383 _cell_angle_beta 93.4375178427 _cell_angle_gamma 93.1136639057 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2219600783 0.9122062251 0.0616412381 S2 -0.0456008000 3 C8_0 C 0.0931556641 0.9296082617 0.1624859132 C3 0.4517458000 2 C11_0 C 0.2283559929 0.7629511813 0.0814496351 C3 0.0995224000 2 N0_0 N 0.0375812262 1.0320847192 0.1972477760 N -0.5066723000 2 C9_0 C 0.0534479991 0.8216473421 0.2083534201 C3 -0.4854364000 2 C1_0 C 0.3352049799 0.6928018016 0.0177062891 C4 -0.1639421000 3 C10_0 C 0.1310130448 0.7282071290 0.1608275378 C3 -0.1193350000 2 C2_0 C 0.0619906986 1.1444413569 0.1644395707 C3 0.4659746000 2 H0_0 H -0.0338461342 1.0273503829 0.2618840067 H 0.3325750000 0 C0_0 C -0.0446149245 0.8117587248 0.2955093811 C2 0.5043514000 1 H1_0 H 0.3352345945 0.6032596178 0.0469901112 H 0.0677642000 0 H2_0 H 0.4634227550 0.7291417364 0.0224416616 H 0.0677642000 0 H3_0 H 0.2931236428 0.6897312021 -0.0657051208 H 0.0677642000 0 H8_0 H 0.1154379982 0.6386626920 0.1869550556 H 0.1201610000 0 C3_0 C -0.0152498965 1.2364967224 0.2155753358 C3 -0.3694294000 2 C7_0 C 0.1590210702 1.1767874589 0.0796394117 C3 -0.1393062000 2 N2_0 N -0.1240946220 0.8083579840 0.3691659881 N -0.4826460000 1 N1_0 N -0.1180048099 1.2164716828 0.3018910859 N 0.6580224000 2 C4_0 C 0.0037103621 1.3522048062 0.1809163011 C3 -0.0094750000 2 C6_0 C 0.1757158185 1.2910616805 0.0467089651 C3 -0.1201610000 2 H7_0 H 0.2202819464 1.1115802335 0.0369193749 H 0.1201610000 0 O0_0 O -0.1929018739 1.2987484527 0.3366884245 O1 -0.3770620000 2 O1_0 O -0.1310073387 1.1157763813 0.3418175387 O1 -0.3770620000 2 C5_0 C 0.0982560607 1.3798047251 0.0972473616 C3 -0.1201610000 2 H4_0 H -0.0611057855 1.4182996271 0.2202781056 H 0.1201610000 0 H6_0 H 0.2468747816 1.3121858681 -0.0211079956 H 0.1201610000 0 H5_0 H 0.1097744146 1.4689943794 0.0692823859 H 0.1201610000 0 O1_1 O 0.3755306124 0.9101308331 -0.1467778775 O1 -0.3770620000 2 N1_1 N 0.4093653481 1.0022138769 -0.1944542560 N 0.6580224000 2 O0_1 O 0.3577406580 1.0985456206 -0.1657342539 O1 -0.3770620000 2 C3_1 C 0.5101168858 0.9982486578 -0.2824086429 C3 -0.3694294000 2 C2_1 C 0.5635319896 1.1001027432 -0.3385639002 C3 0.4659746000 2 C4_1 C 0.5598683955 0.8876508855 -0.3099155898 C3 -0.0094750000 2 N0_1 N 0.5158702661 1.2076450425 -0.3104782259 N -0.5066723000 2 C7_1 C 0.6664859233 1.0825776726 -0.4220373668 C3 -0.1393062000 2 C5_1 C 0.6627174144 0.8748686962 -0.3906514865 C3 -0.1201610000 2 H4_1 H 0.5149523704 0.8138626008 -0.2646340175 H 0.1201610000 0 C8_1 C 0.5652363376 1.3166177849 -0.3431616805 C3 0.4517458000 2 H0_1 H 0.4330558386 1.2020796146 -0.2520155126 H 0.3325750000 0 C6_1 C 0.7160327945 0.9734219101 -0.4467433093 C3 -0.1201610000 2 H7_1 H 0.7059837907 1.1547000441 -0.4710928361 H 0.1201610000 0 H5_1 H 0.7022415371 0.7895285230 -0.4111472353 H 0.1201610000 0 S0_1 S 0.7182638309 1.3492540863 -0.4281713691 S2 -0.0456008000 3 C9_1 C 0.5018081355 1.4200865629 -0.3080410280 C3 -0.4854364000 2 H6_1 H 0.7950753344 0.9637983074 -0.5117893891 H 0.1201610000 0 C11_1 C 0.6997031453 1.4979376751 -0.4180863196 C3 0.0995224000 2 C0_1 C 0.3751299155 1.4229766721 -0.2375251104 C2 0.5043514000 1 C10_1 C 0.5796236443 1.5220612090 -0.3517224095 C3 -0.1193350000 2 C1_1 C 0.8085903114 1.5767074764 -0.4802867774 C4 -0.1639421000 3 N2_1 N 0.2701813983 1.4261831985 -0.1785948218 N -0.4826460000 1 H8_1 H 0.5422735136 1.6091516184 -0.3351306264 H 0.1201610000 0 H1_1 H 0.8426717784 1.5336951786 -0.5520431339 H 0.0677642000 0 H2_1 H 0.9239433029 1.6043246136 -0.4353051739 H 0.0677642000 0 H3_1 H 0.7466706503 1.6550093720 -0.5053054618 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_603 _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 8.3411522302 _cell_length_b 13.1913855185 _cell_length_c 22.0550557631 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.1989654479 0.4070917075 0.6166601512 S2 -0.0456008000 3 C8_0 C 1.3735980662 0.3934512602 0.5755891436 C3 0.4517458000 2 C11_0 C 1.3012777317 0.4261282175 0.6843632779 C3 0.0995224000 2 N0_0 N 1.3884471426 0.3742422403 0.5148805991 N -0.5066723000 2 C9_0 C 1.5071973230 0.4036749850 0.6139570940 C3 -0.4854364000 2 C1_0 C 1.2104664529 0.4446572660 0.7415577158 C4 -0.1639421000 3 C10_0 C 1.4634659212 0.4217173341 0.6755960066 C3 -0.1193350000 2 C2_0 C 1.2781766401 0.3666476209 0.4690797720 C3 0.4659746000 2 H0_0 H 1.5040742308 0.3645263380 0.4984596108 H 0.3325750000 0 C0_0 C 1.6653279354 0.3962662648 0.5921354941 C2 0.5043514000 1 H1_0 H 1.2949085115 0.4515967540 0.7795174237 H 0.0677642000 0 H2_0 H 1.1274161437 0.3820928066 0.7516042047 H 0.0677642000 0 H3_0 H 1.1398088541 0.5149731361 0.7394364843 H 0.0677642000 0 H8_0 H 1.5507476571 0.4308519725 0.7118104920 H 0.1201610000 0 C3_0 C 1.3309103357 0.3535763147 0.4075851616 C3 -0.3694294000 2 C7_0 C 1.1112196015 0.3722235575 0.4788980773 C3 -0.1393062000 2 N2_0 N 1.7952646004 0.3903752829 0.5722807636 N -0.4826460000 1 N1_0 N 1.4965661761 0.3444716625 0.3914930304 N 0.6580224000 2 C4_0 C 1.2192641103 0.3473841852 0.3599437837 C3 -0.0094750000 2 C6_0 C 1.0035299630 0.3653412496 0.4314235287 C3 -0.1201610000 2 H7_0 H 1.0625045295 0.3817997213 0.5242445913 H 0.1201610000 0 O0_0 O 1.5355699367 0.3373831568 0.3370389576 O1 -0.3770620000 2 O1_0 O 1.6017946549 0.3438498383 0.4330344128 O1 -0.3770620000 2 C5_0 C 1.0568121766 0.3531077185 0.3713968437 C3 -0.1201610000 2 H4_0 H 1.2638107946 0.3357569994 0.3141734428 H 0.1201610000 0 H6_0 H 0.8755661644 0.3684497694 0.4411295012 H 0.1201610000 0 H5_0 H 0.9718021344 0.3455120658 0.3342415911 H 0.1201610000 0 H6_1 H 1.1081435879 0.6500043643 0.6214355100 H 0.1201610000 0 C6_1 C 0.9805931067 0.6545341023 0.6316043203 C3 -0.1201610000 2 C5_1 C 0.9293019256 0.6729893275 0.6913513135 C3 -0.1201610000 2 C7_1 C 0.8715686476 0.6425752691 0.5849922934 C3 -0.1393062000 2 C4_1 C 0.7672586899 0.6794677053 0.7034404649 C3 -0.0094750000 2 H5_1 H 1.0155413664 0.6826091390 0.7279533382 H 0.1201610000 0 C2_1 C 0.7048400513 0.6497216812 0.5951994004 C3 0.4659746000 2 H7_1 H 0.9189941611 0.6274894273 0.5399817933 H 0.1201610000 0 C3_1 C 0.6540136102 0.6688291217 0.6564775138 C3 -0.3694294000 2 H4_1 H 0.7236806916 0.6936729816 0.7491301668 H 0.1201610000 0 N0_1 N 0.5935490581 0.6385556339 0.5501790911 N -0.5066723000 2 N1_1 N 0.4889189243 0.6780647401 0.6730324942 N 0.6580224000 2 C8_1 C 0.6072201330 0.6201053109 0.4893320680 C3 0.4517458000 2 H0_1 H 0.4781346601 0.6476701647 0.5668859941 H 0.3325750000 0 O0_1 O 0.4517130213 0.6934860350 0.7271434632 O1 -0.3770620000 2 O1_1 O 0.3818371930 0.6711206709 0.6323119159 O1 -0.3770620000 2 S0_1 S 0.7804824665 0.6068129773 0.4474136630 S2 -0.0456008000 3 C9_1 C 0.4726078261 0.6093781118 0.4515763318 C3 -0.4854364000 2 C11_1 C 0.6762689290 0.5868882986 0.3802465378 C3 0.0995224000 2 C0_1 C 0.3148569700 0.6183699567 0.4735559603 C2 0.5043514000 1 C10_1 C 0.5144382386 0.5903627809 0.3899411091 C3 -0.1193350000 2 C1_1 C 0.7645780440 0.5719301372 0.3220405721 C4 -0.1639421000 3 N2_1 N 0.1848989652 0.6262256022 0.4931468848 N -0.4826460000 1 H8_1 H 0.4258030229 0.5800137747 0.3543777381 H 0.1201610000 0 H1_1 H 0.7988888558 0.6450722168 0.3016928549 H 0.0677642000 0 H2_1 H 0.6881325003 0.5309840460 0.2897299632 H 0.0677642000 0 H3_1 H 0.8742053892 0.5270013982 0.3285598405 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_604 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 25.9347749776 _cell_length_b 12.2071591563 _cell_length_c 15.1474596728 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.3583276538 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2920638016 0.8847820397 -0.6126194884 S2 -0.0456008000 3 C8_0 C 0.3354616637 0.8347614133 -0.5357035802 C3 0.4517458000 2 C11_0 C 0.3068387668 1.0204074095 -0.5883937196 C3 0.0995224000 2 N0_0 N 0.3463458709 0.7271823363 -0.5179207594 N -0.5066723000 2 C9_0 C 0.3606635654 0.9219327761 -0.4930571546 C3 -0.4854364000 2 C1_0 C 0.2783589039 1.1116562831 -0.6320154145 C4 -0.1639421000 3 C10_0 C 0.3439381032 1.0266685571 -0.5239951288 C3 -0.1193350000 2 C2_0 C 0.3233353585 0.6315473571 -0.5443306189 C3 0.4659746000 2 H0_0 H 0.3767874036 0.7118289876 -0.4750139467 H 0.3325750000 0 C0_0 C 0.3984070607 0.9065655065 -0.4271912212 C2 0.5043514000 1 H1_0 H 0.2367208626 1.1073556142 -0.6199548813 H 0.0677642000 0 H2_0 H 0.2836642497 1.1135686977 -0.7038444914 H 0.0677642000 0 H3_0 H 0.2925784908 1.1895736219 -0.6054489611 H 0.0677642000 0 H8_0 H 0.3577984216 1.1037256782 -0.4965758001 H 0.1201610000 0 C3_0 C 0.3442016650 0.5279302475 -0.5168888485 C3 -0.3694294000 2 C7_0 C 0.2786532517 0.6285422608 -0.5982088692 C3 -0.1393062000 2 N2_0 N 0.4305406719 0.8943673171 -0.3732744597 N -0.4826460000 1 N1_0 N 0.3899360271 0.5187508134 -0.4637250416 N 0.6580224000 2 C4_0 C 0.3199566753 0.4290742535 -0.5407903337 C3 -0.0094750000 2 C6_0 C 0.2556641416 0.5301838627 -0.6209912851 C3 -0.1201610000 2 H7_0 H 0.2606192893 0.7040364519 -0.6207283167 H 0.1201610000 0 O0_0 O 0.4105106780 0.6052501249 -0.4326646777 O1 -0.3770620000 2 O1_0 O 0.4087551068 0.4269205088 -0.4485788996 O1 -0.3770620000 2 C5_0 C 0.2757311941 0.4295008718 -0.5920212771 C3 -0.1201610000 2 H4_0 H 0.3368413333 0.3534279165 -0.5159007008 H 0.1201610000 0 H6_0 H 0.2205664047 0.5315807376 -0.6609072958 H 0.1201610000 0 H5_0 H 0.2557553288 0.3538077323 -0.6088058240 H 0.1201610000 0 O1_1 O 0.1835449990 0.7700958992 -0.6958441895 O1 -0.3770620000 2 N1_1 N 0.1598000238 0.8541581717 -0.7194160103 N 0.6580224000 2 O0_1 O 0.1756196802 0.9488215237 -0.6975960116 O1 -0.3770620000 2 C3_1 C 0.1138972081 0.8435530405 -0.7715879463 C3 -0.3694294000 2 C2_1 C 0.0826602357 0.9356721908 -0.7966760260 C3 0.4659746000 2 C4_1 C 0.1000452127 0.7366297321 -0.7966710331 C3 -0.0094750000 2 N0_1 N 0.0972396716 1.0399434083 -0.7734847450 N -0.5066723000 2 C7_1 C 0.0371451456 0.9121262068 -0.8446897403 C3 -0.1393062000 2 C5_1 C 0.0558694668 0.7173570215 -0.8453705617 C3 -0.1201610000 2 H4_1 H 0.1247988442 0.6700321081 -0.7751179326 H 0.1201610000 0 C8_1 C 0.0769947989 1.1398537970 -0.7957965214 C3 0.4517458000 2 H0_1 H 0.1306870553 1.0395480935 -0.7358148197 H 0.3325750000 0 C6_1 C 0.0242002672 0.8060260852 -0.8682719518 C3 -0.1201610000 2 H7_1 H 0.0102093180 0.9768995498 -0.8622426492 H 0.1201610000 0 H5_1 H 0.0448929734 0.6341914664 -0.8632135215 H 0.1201610000 0 S0_1 S 0.0279961713 1.1627965793 -0.8714341995 S2 -0.0456008000 3 C9_1 C 0.0950605388 1.2403193413 -0.7623553733 C3 -0.4854364000 2 H6_1 H -0.0119526077 0.7924689927 -0.9034091024 H 0.1201610000 0 C11_1 C 0.0313814018 1.3040072295 -0.8597281785 C3 0.0995224000 2 C0_1 C 0.1342479584 1.2503831827 -0.6979658520 C2 0.5043514000 1 C10_1 C 0.0686232255 1.3324402089 -0.7996907985 C3 -0.1193350000 2 C1_1 C -0.0045328580 1.3748483419 -0.9115585141 C4 -0.1639421000 3 N2_1 N 0.1664613894 1.2614991156 -0.6440706402 N -0.4826460000 1 H8_1 H 0.0769215239 1.4166099673 -0.7805414471 H 0.1201610000 0 H1_1 H -0.0062308915 1.4569724389 -0.8824793034 H 0.0677642000 0 H2_1 H -0.0439251897 1.3415672533 -0.9120327521 H 0.0677642000 0 H3_1 H 0.0076540032 1.3828289462 -0.9806899426 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_605 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.4351330056 _cell_length_b 3.8524106818 _cell_length_c 31.2365635913 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.6405266341 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5946329543 1.0639876425 -0.1488623741 S2 -0.0456008000 3 C8_0 C 0.6018821043 0.9906363818 -0.0930023215 C3 0.4517458000 2 C11_0 C 0.5527413013 1.1868448394 -0.1521068838 C3 0.0995224000 2 N0_0 N 0.6311018402 0.8693707637 -0.0661893267 N -0.5066723000 2 C9_0 C 0.5724077213 1.0591194221 -0.0776108820 C3 -0.4854364000 2 C1_0 C 0.5304620021 1.2908294995 -0.1947782048 C4 -0.1639421000 3 C10_0 C 0.5449156522 1.1713998000 -0.1116977351 C3 -0.1193350000 2 C2_0 C 0.6623509095 0.7928316400 -0.0741688104 C3 0.4659746000 2 H0_0 H 0.6301833666 0.8151656279 -0.0339353479 H 0.3325750000 0 C0_0 C 0.5702522327 1.0050286054 -0.0337462316 C2 0.5043514000 1 H1_0 H 0.5422378594 1.4937651954 -0.2111711452 H 0.0677642000 0 H2_0 H 0.5062319508 1.3871671466 -0.1891193694 H 0.0677642000 0 H3_0 H 0.5253026582 1.0711670133 -0.2177020368 H 0.0677642000 0 H8_0 H 0.5201609243 1.2409967080 -0.1060539194 H 0.1201610000 0 C3_0 C 0.6881071805 0.6414509286 -0.0402625103 C3 -0.3694294000 2 C7_0 C 0.6710685204 0.8549072263 -0.1148912761 C3 -0.1393062000 2 N2_0 N 0.5683398485 0.9529589475 0.0025903614 N -0.4826460000 1 N1_0 N 0.6822858384 0.5490125925 0.0020247870 N 0.6580224000 2 C4_0 C 0.7205205160 0.5715006342 -0.0475579395 C3 -0.0094750000 2 C6_0 C 0.7031240357 0.7815216289 -0.1214188338 C3 -0.1201610000 2 H7_0 H 0.6527164158 0.9690326422 -0.1418867374 H 0.1201610000 0 O0_0 O 0.7044678954 0.3818839140 0.0280249377 O1 -0.3770620000 2 O1_0 O 0.6547477836 0.6363596999 0.0120939749 O1 -0.3770620000 2 C5_0 C 0.7282574733 0.6428124432 -0.0875250352 C3 -0.1201610000 2 H4_0 H 0.7393624048 0.4603207022 -0.0209291296 H 0.1201610000 0 H6_0 H 0.7084381695 0.8364827624 -0.1534824032 H 0.1201610000 0 H5_0 H 0.7536632138 0.5921511671 -0.0922573926 H 0.1201610000 0 N2_1 N 0.5770842992 0.8421418563 -0.2499650895 N -0.4826460000 1 C0_1 C 0.5738417359 0.7387252080 -0.2859160287 C2 0.5043514000 1 C9_1 C 0.5703057970 0.6227980724 -0.3293838849 C3 -0.4854364000 2 C8_1 C 0.5964975564 0.4587527511 -0.3447377575 C3 0.4517458000 2 C10_1 C 0.5404806446 0.6688498341 -0.3631140771 C3 -0.1193350000 2 S0_1 S 0.5838359117 0.3754071679 -0.4002042072 S2 -0.0456008000 3 N0_1 N 0.6270293568 0.3754022017 -0.3178196788 N -0.5066723000 2 C11_1 C 0.5437194234 0.5477646875 -0.4031688710 C3 0.0995224000 2 H8_1 H 0.5176690343 0.7942713490 -0.3575895800 H 0.1201610000 0 C2_1 C 0.6551530933 0.2130873468 -0.3260683226 C3 0.4659746000 2 H0_1 H 0.6299815536 0.4311882588 -0.2846908587 H 0.3325750000 0 C1_1 C 0.5186024991 0.5563822524 -0.4458356570 C4 -0.1639421000 3 C3_1 C 0.6835361074 0.1404696037 -0.2907168240 C3 -0.3694294000 2 C7_1 C 0.6581048706 0.1092709962 -0.3684809938 C3 -0.1393062000 2 H1_1 H 0.4951892137 0.6830948043 -0.4417908125 H 0.0677642000 0 H2_1 H 0.5122313214 0.2946549711 -0.4589870127 H 0.0677642000 0 H3_1 H 0.5287258927 0.6997856951 -0.4705424292 H 0.0677642000 0 N1_1 N 0.6843504857 0.2367918504 -0.2460589737 N 0.6580224000 2 C4_1 C 0.7124921412 -0.0268722763 -0.2986618057 C3 -0.0094750000 2 C6_1 C 0.6867571165 -0.0578384097 -0.3755274520 C3 -0.1201610000 2 H7_1 H 0.6378050819 0.1625921272 -0.3967929524 H 0.1201610000 0 O0_1 O 0.7098634008 0.1632767390 -0.2170484149 O1 -0.3770620000 2 O1_1 O 0.6593801078 0.3962290186 -0.2369516571 O1 -0.3770620000 2 C5_1 C 0.7142986602 -0.1267176626 -0.3405320199 C3 -0.1201610000 2 H4_1 H 0.7334115399 -0.0764277978 -0.2709501645 H 0.1201610000 0 H6_1 H 0.6875710426 -0.1366309949 -0.4088402519 H 0.1201610000 0 H5_1 H 0.7368643618 -0.2585535916 -0.3458160254 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_606 _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 3.8993652752 _cell_length_b 7.3394965683 _cell_length_c 81.7878317254 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5433603685 0.4466275242 0.4560327839 S2 -0.0456008000 3 C8_0 C 0.3973668946 0.2312223814 0.4511427016 C3 0.4517458000 2 C11_0 C 0.4115970005 0.4272312321 0.4762621686 C3 0.0995224000 2 N0_0 N 0.4247721480 0.1431609169 0.4364311382 N -0.5066723000 2 C9_0 C 0.2428231748 0.1494270476 0.4648102133 C3 -0.4854364000 2 C1_0 C 0.4744072806 0.5771028450 0.4881767532 C4 -0.1639421000 3 C10_0 C 0.2561871401 0.2628149431 0.4789677494 C3 -0.1193350000 2 C2_0 C 0.5634962886 0.1938335395 0.4217346505 C3 0.4659746000 2 H0_0 H 0.3304262454 0.0109078531 0.4359298115 H 0.3325750000 0 C0_0 C 0.0838192672 -0.0225088022 0.4640752641 C2 0.5043514000 1 H1_0 H 0.3732595747 0.7071592508 0.4836658377 H 0.0677642000 0 H2_0 H 0.7495729679 0.5967505949 0.4904339890 H 0.0677642000 0 H3_0 H 0.3490487881 0.5451195618 0.4998499907 H 0.0677642000 0 H8_0 H 0.1493296743 0.2234689051 0.4907299788 H 0.1201610000 0 C3_0 C 0.5619107579 0.0682787078 0.4082813231 C3 -0.3694294000 2 C7_0 C 0.7120876320 0.3665809590 0.4188587115 C3 -0.1393062000 2 N2_0 N -0.0534410928 -0.1642177962 0.4631543931 N -0.4826460000 1 N1_0 N 0.4086046348 -0.1091588780 0.4092481182 N 0.6580224000 2 C4_0 C 0.7047839089 0.1171305125 0.3931224611 C3 -0.0094750000 2 C6_0 C 0.8516153432 0.4118772253 0.4038322551 C3 -0.1201610000 2 H7_0 H 0.7174803669 0.4683171011 0.4285177084 H 0.1201610000 0 O0_0 O 0.4070782276 -0.2084738291 0.3968750759 O1 -0.3770620000 2 O1_0 O 0.2731701510 -0.1614847226 0.4225513547 O1 -0.3770620000 2 C5_0 C 0.8485607033 0.2870337206 0.3908053324 C3 -0.1201610000 2 H4_0 H 0.6989294219 0.0164730156 0.3833688857 H 0.1201610000 0 H6_0 H 0.9671094899 0.5459475828 0.4022734539 H 0.1201610000 0 H5_0 H 0.9581679984 0.3233630635 0.3790086237 H 0.1201610000 0 H2_1 H 0.0307591449 0.7176072933 0.3747160192 H 0.0677642000 0 C1_1 C -0.0713721150 0.6772586365 0.3627568990 C4 -0.1639421000 3 C11_1 C -0.0119930082 0.8267678811 0.3507595645 C3 0.0995224000 2 H1_1 H -0.3450981873 0.6459519432 0.3640942995 H 0.0677642000 0 H3_1 H 0.0567366004 0.5516312859 0.3587651896 H 0.0677642000 0 S0_1 S -0.1284369851 0.8023376796 0.3303890567 S2 -0.0456008000 3 C10_1 C 0.1393104602 0.9924717120 0.3534556575 C3 -0.1193350000 2 C8_1 C 0.0240639645 1.0168026899 0.3253712575 C3 0.4517458000 2 C9_1 C 0.1646399929 1.1023938250 0.3390799310 C3 -0.4854364000 2 H8_1 H 0.2400234349 1.0339864617 0.3652826618 H 0.1201610000 0 N0_1 N -0.0223205898 1.1006341171 0.3104696841 N -0.5066723000 2 C0_1 C 0.3238774776 1.2745859428 0.3384170646 C2 0.5043514000 1 C2_1 C -0.0554390113 1.0197593955 0.2953894736 C3 0.4659746000 2 H0_1 H -0.0815303084 1.2377257554 0.3103287483 H 0.3325750000 0 N2_1 N 0.4635721842 1.4157612291 0.3378735572 N -0.4826460000 1 C3_1 C -0.2062392083 1.1149592428 0.2819207138 C3 -0.3694294000 2 C7_1 C 0.0611590673 0.8405731172 0.2924561501 C3 -0.1393062000 2 N1_1 N -0.3364458060 1.2970558173 0.2834846906 N 0.6580224000 2 C4_1 C -0.2406456903 1.0301367900 0.2665942213 C3 -0.0094750000 2 C6_1 C 0.0293868262 0.7603832878 0.2772260347 C3 -0.1201610000 2 H7_1 H 0.1873987638 0.7657503139 0.3022495226 H 0.1201610000 0 O0_1 O -0.2795381389 1.3856313975 0.2964543386 O1 -0.3770620000 2 O1_1 O -0.5056186268 1.3639439837 0.2719838849 O1 -0.3770620000 2 C5_1 C -0.1244533820 0.8545427633 0.2641895744 C3 -0.1201610000 2 H4_1 H -0.3620793154 1.1062867482 0.2567742868 H 0.1201610000 0 H6_1 H 0.1320133804 0.6236699460 0.2754704733 H 0.1201610000 0 H5_1 H -0.1516734455 0.7915945208 0.2522196049 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_607 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8987926397 _cell_length_b 21.1888332569 _cell_length_c 14.3977904320 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.2931941291 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4489570985 0.1569994494 0.3412833731 S2 -0.0456008000 3 C8_0 C -0.2918525476 0.1702899526 0.4505807749 C3 0.4517458000 2 C11_0 C -0.4075837513 0.0755455971 0.3512558067 C3 0.0995224000 2 N0_0 N -0.2356075629 0.2272201668 0.4927421964 N -0.5066723000 2 C9_0 C -0.2131822546 0.1127456928 0.4933561776 C3 -0.4854364000 2 C1_0 C -0.5005414713 0.0322819135 0.2744441576 C4 -0.1639421000 3 C10_0 C -0.2795930881 0.0597386503 0.4355348613 C3 -0.1193350000 2 C2_0 C -0.2817064261 0.2882248164 0.4644815571 C3 0.4659746000 2 H0_0 H -0.1264302438 0.2257185629 0.5576729279 H 0.3325750000 0 C0_0 C -0.0742884382 0.1091270998 0.5823699691 C2 0.5043514000 1 H1_0 H -0.3785466825 0.0471369410 0.2082218584 H 0.0677642000 0 H2_0 H -0.7785560637 0.0311155444 0.2647426507 H 0.0677642000 0 H3_0 H -0.4142693455 -0.0155911025 0.2909810708 H 0.0677642000 0 H8_0 H -0.2323783068 0.0111955423 0.4557761523 H 0.1201610000 0 C3_0 C -0.1727428831 0.3392955417 0.5221605575 C3 -0.3694294000 2 C7_0 C -0.4323940674 0.3046757923 0.3796742297 C3 -0.1393062000 2 N2_0 N 0.0447567885 0.1065793161 0.6560487718 N -0.4826460000 1 N1_0 N -0.0028450949 0.3294823177 0.6079008531 N 0.6580224000 2 C4_0 C -0.2190076777 0.4023003512 0.4945709894 C3 -0.0094750000 2 C6_0 C -0.4738484240 0.3670070347 0.3536124965 C3 -0.1201610000 2 H7_0 H -0.5201679316 0.2679942939 0.3331769837 H 0.1201610000 0 O0_0 O 0.0432643899 0.2737772216 0.6372527571 O1 -0.3770620000 2 O1_0 O 0.1011302312 0.3761280661 0.6519303365 O1 -0.3770620000 2 C5_0 C -0.3679746997 0.4164042122 0.4113753269 C3 -0.1201610000 2 H4_0 H -0.1302604604 0.4390603138 0.5407588953 H 0.1201610000 0 H6_0 H -0.5936680854 0.3771885341 0.2878073282 H 0.1201610000 0 H5_0 H -0.4009442428 0.4653734751 0.3905825790 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_608 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6264764377 _cell_length_b 11.4374101976 _cell_length_c 13.9172488562 _cell_angle_alpha 90.0728324944 _cell_angle_beta 91.8882811495 _cell_angle_gamma 80.2470135289 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9673527107 0.9641089227 0.6659923157 S2 -0.0456008000 3 C8_0 C 1.0471886503 0.9912409896 0.7800029398 C3 0.4517458000 2 C11_0 C 1.0244634719 0.8111768516 0.6800981331 C3 0.0995224000 2 N0_0 N 1.0491138086 1.0996652566 0.8214693898 N -0.5066723000 2 C9_0 C 1.1126513304 0.8840260785 0.8278515166 C3 -0.4854364000 2 C1_0 C 0.9951986616 0.7303400040 0.5994342453 C4 -0.1639421000 3 C10_0 C 1.0967423518 0.7829061130 0.7699710362 C3 -0.1193350000 2 C2_0 C 0.9836443139 1.2128110628 0.7908663174 C3 0.4659746000 2 H0_0 H 1.1030480617 1.0987547954 0.8907170538 H 0.3325750000 0 C0_0 C 1.1897928399 0.8788130940 0.9214135633 C2 0.5043514000 1 H1_0 H 1.0660370314 0.7504222045 0.5355836895 H 0.0677642000 0 H2_0 H 0.8538834802 0.7370324332 0.5785810407 H 0.0677642000 0 H3_0 H 1.0454307884 0.6382093903 0.6210514106 H 0.0677642000 0 H8_0 H 1.1369230477 0.6922017711 0.7952600521 H 0.1201610000 0 C3_0 C 0.9788091580 1.3097327077 0.8567093839 C3 -0.3694294000 2 C7_0 C 0.9169484517 1.2413900082 0.6962333392 C3 -0.1393062000 2 N2_0 N 1.2552526166 0.8750331928 0.9989593636 N -0.4826460000 1 N1_0 N 1.0371005479 1.2921166312 0.9554438681 N 0.6580224000 2 C4_0 C 0.9157639500 1.4272106276 0.8273081391 C3 -0.0094750000 2 C6_0 C 0.8558323117 1.3578563782 0.6685533565 C3 -0.1201610000 2 H7_0 H 0.9150946770 1.1716617245 0.6431838909 H 0.1201610000 0 O0_0 O 0.9883108422 1.3717110265 1.0148994706 O1 -0.3770620000 2 O1_0 O 1.1377568835 1.1965292930 0.9799263914 O1 -0.3770620000 2 C5_0 C 0.8563074313 1.4519122368 0.7334578541 C3 -0.1201610000 2 H4_0 H 0.9185556635 1.4972545573 0.8800988626 H 0.1201610000 0 H6_0 H 0.8066232284 1.3768734234 0.5948373425 H 0.1201610000 0 H5_0 H 0.8090079941 1.5426422426 0.7094923225 H 0.1201610000 0 O0_1 O 0.7164071675 0.9256776521 0.4735163335 O1 -0.3770620000 2 N1_1 N 0.6521804693 1.0271998474 0.4388303685 N 0.6580224000 2 O1_1 O 0.6706252835 1.1196577537 0.4825431384 O1 -0.3770620000 2 C3_1 C 0.5588388215 1.0346774201 0.3473096859 C3 -0.3694294000 2 C2_1 C 0.5379467247 0.9318942292 0.2915303912 C3 0.4659746000 2 C4_1 C 0.4860253810 1.1492877279 0.3142035715 C3 -0.0094750000 2 N0_1 N 0.5980258069 0.8201189511 0.3276449419 N -0.5066723000 2 C7_1 C 0.4517028175 0.9524085607 0.2003876638 C3 -0.1393062000 2 C5_1 C 0.3980905487 1.1653287275 0.2256344525 C3 -0.1201610000 2 H4_1 H 0.4989227512 1.2236188433 0.3612421855 H 0.1201610000 0 C8_1 C 0.5892934540 0.7098710081 0.2910149569 C3 0.4517458000 2 H0_1 H 0.6515047931 0.8237115128 0.3967301419 H 0.3325750000 0 C6_1 C 0.3842702285 1.0660837570 0.1681624430 C3 -0.1201610000 2 H7_1 H 0.4309083481 0.8790566512 0.1539938181 H 0.1201610000 0 H5_1 H 0.3379314106 1.2536988097 0.2007929643 H 0.1201610000 0 S0_1 S 0.5593806891 0.6738436288 0.1713953976 S2 -0.0456008000 3 C9_1 C 0.6135712116 0.6065568506 0.3477052486 C3 -0.4854364000 2 H6_1 H 0.3165442421 1.0775649179 0.0978863893 H 0.1201610000 0 C11_1 C 0.5803600429 0.5230146003 0.1962238430 C3 0.0995224000 2 C0_1 C 0.6288769951 0.6079636371 0.4488149252 C2 0.5043514000 1 C10_1 C 0.6086390373 0.5016531339 0.2925884955 C3 -0.1193350000 2 C1_1 C 0.5585671842 0.4371547465 0.1177227268 C4 -0.1639421000 3 N2_1 N 0.6386876762 0.6092659468 0.5329939194 N -0.4826460000 1 H8_1 H 0.6180613023 0.4144658268 0.3253075244 H 0.1201610000 0 H1_1 H 0.6674853728 0.4283157237 0.0668419816 H 0.0677642000 0 H2_1 H 0.4322660851 0.4633833523 0.0767960981 H 0.0677642000 0 H3_1 H 0.5578683215 0.3491571903 0.1486969407 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_609 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 46.5813310619 _cell_length_b 3.9134218951 _cell_length_c 30.0840311685 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.7653664134 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3397908380 0.4789865527 -0.0073883064 S2 -0.0456008000 3 C8_0 C 0.3498419939 0.6145227850 -0.0524364697 C3 0.4517458000 2 C11_0 C 0.2986634547 0.6169479441 -0.0447731378 C3 0.0995224000 2 N0_0 N 0.3796592196 0.5733456511 -0.0505723061 N -0.5066723000 2 C9_0 C 0.3220721375 0.7694017404 -0.0946515376 C3 -0.4854364000 2 C1_0 C 0.2745578866 0.5752056566 -0.0264994694 C4 -0.1639421000 3 C10_0 C 0.2932127945 0.7647134519 -0.0896564983 C3 -0.1193350000 2 C2_0 C 0.4092351698 0.4265163807 -0.0144390224 C3 0.4659746000 2 H0_0 H 0.3803859651 0.6481237338 -0.0830765411 H 0.3325750000 0 C0_0 C 0.3234056440 0.9205851187 -0.1360044958 C2 0.5043514000 1 H1_0 H 0.2506302119 0.6939808777 -0.0544202574 H 0.0677642000 0 H2_0 H 0.2840205447 0.6981070568 0.0112970717 H 0.0677642000 0 H3_0 H 0.2700537060 0.3051973730 -0.0220982941 H 0.0677642000 0 H8_0 H 0.2692883711 0.8727171006 -0.1183385987 H 0.1201610000 0 C3_0 C 0.4355539935 0.3813477703 -0.0254671982 C3 -0.3694294000 2 C7_0 C 0.4157037038 0.3138464266 0.0344675151 C3 -0.1393062000 2 N2_0 N 0.3247878132 1.0526107950 -0.1698412024 N -0.4826460000 1 N1_0 N 0.4330458826 0.4951611339 -0.0726701386 N 0.6580224000 2 C4_0 C 0.4657796067 0.2252836282 0.0107532899 C3 -0.0094750000 2 C6_0 C 0.4456065501 0.1579576359 0.0693708862 C3 -0.1201610000 2 H7_0 H 0.3974250871 0.3551689882 0.0461878262 H 0.1201610000 0 O0_0 O 0.4070740447 0.6541466003 -0.1057919534 O1 -0.3770620000 2 O1_0 O 0.4566185062 0.4394222367 -0.0801509147 O1 -0.3770620000 2 C5_0 C 0.4708886269 0.1099300645 0.0576082991 C3 -0.1201610000 2 H4_0 H 0.4850176294 0.2027283809 0.0007068761 H 0.1201610000 0 H6_0 H 0.4492905412 0.0739094529 0.1064848821 H 0.1201610000 0 H5_0 H 0.4942986713 -0.0150328629 0.0847662227 H 0.1201610000 0 N2_1 N 0.3239949172 0.0917050727 0.0759474156 N -0.4826460000 1 C0_1 C 0.3214992294 0.2032836419 0.1099739368 C2 0.5043514000 1 C9_1 C 0.3194352326 0.3311443116 0.1519638783 C3 -0.4854364000 2 C8_1 C 0.3461561766 0.5004251833 0.1939351128 C3 0.4517458000 2 C10_1 C 0.2912182475 0.2939423397 0.1582443246 C3 -0.1193350000 2 S0_1 S 0.3360044369 0.5987255982 0.2401928371 S2 -0.0456008000 3 N0_1 N 0.3753154399 0.5745264534 0.1952435813 N -0.5066723000 2 C11_1 C 0.2961472877 0.4268451820 0.2036964107 C3 0.0995224000 2 H8_1 H 0.2682854254 0.1661635696 0.1300972789 H 0.1201610000 0 C2_1 C 0.4037059797 0.7414505653 0.2309947712 C3 0.4659746000 2 H0_1 H 0.3768799150 0.5010092382 0.1633914810 H 0.3325750000 0 C1_1 C 0.2725445799 0.4343437276 0.2232869925 C4 -0.1639421000 3 C3_1 C 0.4306387489 0.7898067113 0.2215045741 C3 -0.3694294000 2 C7_1 C 0.4083892905 0.8723550780 0.2780472374 C3 -0.1393062000 2 H1_1 H 0.2658363651 0.6969342502 0.2272754098 H 0.0677642000 0 H2_1 H 0.2836277078 0.3133517104 0.2614975048 H 0.0677642000 0 H3_1 H 0.2495383689 0.2968839850 0.1963954762 H 0.0677642000 0 N1_1 N 0.4302841250 0.6548563342 0.1768221690 N 0.6580224000 2 C4_1 C 0.4596060852 0.9665576462 0.2572526568 C3 -0.0094750000 2 C6_1 C 0.4372082655 1.0457099564 0.3127420425 C3 -0.1201610000 2 H7_1 H 0.3891893113 0.8384375854 0.2880017489 H 0.1201610000 0 O0_1 O 0.4046179478 0.4973682173 0.1426811960 O1 -0.3770620000 2 O1_1 O 0.4554625454 0.6906234841 0.1727773073 O1 -0.3770620000 2 C5_1 C 0.4630912474 1.0959653756 0.3024081554 C3 -0.1201610000 2 H4_1 H 0.4790384432 0.9980684312 0.2478619510 H 0.1201610000 0 H6_1 H 0.4393561918 1.1465974921 0.3480796408 H 0.1201610000 0 H5_1 H 0.4854685416 1.2383147973 0.3290841896 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_610 _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 24.5765440092 _cell_length_b 3.9915270639 _cell_length_c 30.3307179929 _cell_angle_alpha 90.0000000000 _cell_angle_beta 52.9901618295 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.7858658370 0.8488804433 0.9466301750 S2 -0.0456008000 3 C8_0 C -1.7728255005 0.6826642518 0.9922541307 C3 0.4517458000 2 C11_0 C -1.8689768261 0.9696269317 0.9992681700 C3 0.0995224000 2 N0_0 N -1.7151671998 0.5273313821 0.9796078025 N -0.5066723000 2 C9_0 C -1.8316222139 0.7220968375 1.0467552782 C3 -0.4854364000 2 C1_0 C -1.9121918013 1.1293391532 0.9858185862 C4 -0.1639421000 3 C10_0 C -1.8853469477 0.8869040063 1.0497174623 C3 -0.1193350000 2 C2_0 C -1.6546515079 0.4483521793 0.9301568181 C3 0.4659746000 2 H0_0 H -1.7169692041 0.4375488938 1.0125633904 H 0.3325750000 0 C0_0 C -1.8377721354 0.5871838652 1.0925508302 C2 0.5043514000 1 H1_0 H -1.9595581184 1.2217285900 1.0237767024 H 0.0677642000 0 H2_0 H -1.9251577257 0.9498420897 0.9659418759 H 0.0677642000 0 H3_0 H -1.8861641032 1.3401372845 0.9570964143 H 0.0677642000 0 H8_0 H -1.9347773851 0.9392599402 1.0884840033 H 0.1201610000 0 C3_0 C -1.6036138730 0.2632647662 0.9288995199 C3 -0.3694294000 2 C7_0 C -1.6384339787 0.5418379219 0.8785840783 C3 -0.1393062000 2 N2_0 N -1.8433358318 0.4636376959 1.1301414441 N -0.4826460000 1 N1_0 N -1.6138828698 0.1398372304 0.9777734632 N 0.6580224000 2 C4_0 C -1.5407592867 0.1861688487 0.8785366610 C3 -0.0094750000 2 C6_0 C -1.5762787825 0.4623767993 0.8295818284 C3 -0.1201610000 2 H7_0 H -1.6740912849 0.6833919040 0.8758594027 H 0.1201610000 0 O0_0 O -1.5685486842 -0.0345009214 0.9732392867 O1 -0.3770620000 2 O1_0 O -1.6689185896 0.2066884166 1.0246506854 O1 -0.3770620000 2 C5_0 C -1.5265161390 0.2841253423 0.8289236530 C3 -0.1201610000 2 H4_0 H -1.5043170264 0.0445393084 0.8802926633 H 0.1201610000 0 H6_0 H -1.5671247934 0.5439612075 0.7913676748 H 0.1201610000 0 H5_0 H -1.4776405747 0.2205432991 0.7901987836 H 0.1201610000 0 N2_1 N -1.6597538689 0.9561578129 0.7955104053 N -0.4826460000 1 C0_1 C -1.6632180610 0.8896430014 0.7596405099 C2 0.5043514000 1 C9_1 C -1.6661664859 0.8170374787 0.7156716391 C3 -0.4854364000 2 C8_1 C -1.7219474231 0.8999212008 0.7161039598 C3 0.4517458000 2 C10_1 C -1.6117958145 0.6675252114 0.6648625570 C3 -0.1193350000 2 S0_1 S -1.7054293393 0.7915129243 0.6538672524 S2 -0.0456008000 3 N0_1 N -1.7787360304 1.0590740379 0.7598481269 N -0.5066723000 2 C11_1 C -1.6247989029 0.6375827789 0.6270856587 C3 0.0995224000 2 H8_1 H -1.5647672782 0.5823131958 0.6571969086 H 0.1201610000 0 C2_1 C -1.8396733084 1.1376058633 0.7701852585 C3 0.4659746000 2 H0_1 H -1.7764274110 1.1459552671 0.7909201828 H 0.3325750000 0 C1_1 C -1.5797759321 0.5027037174 0.5698493249 C4 -0.1639421000 3 C3_1 C -1.8894600298 1.3300593520 0.8181698690 C3 -0.3694294000 2 C7_1 C -1.8575387636 1.0334463519 0.7359214296 C3 -0.1393062000 2 H1_1 H -1.5584874054 0.7061242530 0.5392682091 H 0.0677642000 0 H2_1 H -1.6067202612 0.3325840695 0.5605633259 H 0.0677642000 0 H3_1 H -1.5372303748 0.3652154690 0.5640389467 H 0.0677642000 0 N1_1 N -1.8773300126 1.4604598938 0.8556320623 N 0.6580224000 2 C4_1 C -1.9526869407 1.4066993804 0.8298356686 C3 -0.0094750000 2 C6_1 C -1.9202928864 1.1103104475 0.7485112903 C3 -0.1201610000 2 H7_1 H -1.8230076824 0.8811510665 0.6994822630 H 0.1201610000 0 O0_1 O -1.8224217742 1.3882579854 0.8486181882 O1 -0.3770620000 2 O1_1 O -1.9209294059 1.6467115303 0.8941761661 O1 -0.3770620000 2 C5_1 C -1.9686117954 1.2985428284 0.7956131474 C3 -0.1201610000 2 H4_1 H -1.9880938790 1.5560975437 0.8664179272 H 0.1201610000 0 H6_1 H -1.9311086294 1.0177455510 0.7207385625 H 0.1201610000 0 H5_1 H -2.0178357357 1.3619568197 0.8052805626 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_611 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.9614545971 _cell_length_b 3.8583437602 _cell_length_c 38.9932149707 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.9882513191 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3809986990 0.5047712506 0.8385846850 S2 -0.0456008000 3 C8_0 C 0.2799693520 0.4738640538 0.8492097393 C3 0.4517458000 2 C11_0 C 0.3490056582 0.3421555635 0.7970457379 C3 0.0995224000 2 N0_0 N 0.2552160257 0.5850217304 0.8795872897 N -0.5066723000 2 C9_0 C 0.2234532909 0.3417746409 0.8211008442 C3 -0.4854364000 2 C1_0 C 0.4114557372 0.2893255477 0.7728031815 C4 -0.1639421000 3 C10_0 C 0.2641017978 0.2684723737 0.7917533496 C3 -0.1193350000 2 C2_0 C 0.3029783287 0.6694159035 0.9109045399 C3 0.4659746000 2 H0_0 H 0.1912214295 0.6291224922 0.8794839236 H 0.3325750000 0 C0_0 C 0.1363363159 0.2888362862 0.8216562462 C2 0.5043514000 1 H1_0 H 0.3799728477 0.1653509842 0.7488905521 H 0.0677642000 0 H2_0 H 0.4645281157 0.1251235956 0.7845808502 H 0.0677642000 0 H3_0 H 0.4389356621 0.5353480180 0.7657940181 H 0.0677642000 0 H8_0 H 0.2310021439 0.1580737201 0.7677410083 H 0.1201610000 0 C3_0 C 0.2645504538 0.8330561037 0.9375752034 C3 -0.3694294000 2 C7_0 C 0.3908009024 0.6003046545 0.9187520367 C3 -0.1393062000 2 N2_0 N 0.0637383876 0.2436587227 0.8215791147 N -0.4826460000 1 N1_0 N 0.1765644296 0.9301022344 0.9326626849 N 0.6580224000 2 C4_0 C 0.3125368765 0.9112280507 0.9699655750 C3 -0.0094750000 2 C6_0 C 0.4369848900 0.6795389857 0.9508802176 C3 -0.1201610000 2 H7_0 H 0.4232839560 0.4709687905 0.8998142667 H 0.1201610000 0 O0_0 O 0.1504638309 1.1158718843 0.9550155089 O1 -0.3770620000 2 O1_0 O 0.1277404982 0.8276804031 0.9059291333 O1 -0.3770620000 2 C5_0 C 0.3978732112 0.8334527365 0.9768859492 C3 -0.1201610000 2 H4_0 H 0.2808517210 1.0340897503 0.9894564752 H 0.1201610000 0 H6_0 H 0.5045802054 0.6191189097 0.9554325821 H 0.1201610000 0 H5_0 H 0.4334053100 0.8906897070 1.0023835716 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 8.3705687189 _cell_length_b 11.1611240021 _cell_length_c 13.8842448226 _cell_angle_alpha 101.6589078054 _cell_angle_beta 84.6153611794 _cell_angle_gamma 71.7174822663 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1118337955 0.3778524941 0.3101041411 S2 -0.0456008000 3 C8_0 C 0.0154978455 0.3298416852 0.4033868497 C3 0.4517458000 2 C11_0 C -0.0648037631 0.5143732706 0.3187803902 C3 0.0995224000 2 N0_0 N 0.0865193585 0.2218906144 0.4382900966 N -0.5066723000 2 C9_0 C -0.1497031269 0.4199386590 0.4411418069 C3 -0.4854364000 2 C1_0 C -0.0603251708 0.5982391121 0.2478136653 C4 -0.1639421000 3 C10_0 C -0.1928761510 0.5240303869 0.3921326447 C3 -0.1193350000 2 C2_0 C 0.2327226902 0.1163702552 0.4015934877 C3 0.4659746000 2 H0_0 H 0.0184228809 0.2121292404 0.5006589621 H 0.3325750000 0 C0_0 C -0.2623838398 0.4045528098 0.5158519487 C2 0.5043514000 1 H1_0 H 0.0517960597 0.5524010098 0.1884838988 H 0.0677642000 0 H2_0 H -0.0556500507 0.6933791251 0.2857213358 H 0.0677642000 0 H3_0 H -0.1737915147 0.6163590909 0.2115529584 H 0.0677642000 0 H8_0 H -0.3184911583 0.5992223467 0.4093657738 H 0.1201610000 0 C3_0 C 0.2783470648 0.0125870116 0.4514052637 C3 -0.3694294000 2 C7_0 C 0.3451017332 0.1020464674 0.3140389106 C3 -0.1393062000 2 N2_0 N -0.3562321976 0.3905565105 0.5772535575 N -0.4826460000 1 N1_0 N 0.1771734190 0.0126418651 0.5404080209 N 0.6580224000 2 C4_0 C 0.4277656094 -0.0962221440 0.4141486376 C3 -0.0094750000 2 C6_0 C 0.4926681505 -0.0049061694 0.2795166940 C3 -0.1201610000 2 H7_0 H 0.3155563613 0.1742688658 0.2703102184 H 0.1201610000 0 O0_0 O 0.2232121543 -0.0815331741 0.5787645589 O1 -0.3770620000 2 O1_0 O 0.0418612369 0.1093229889 0.5791307308 O1 -0.3770620000 2 C5_0 C 0.5354835020 -0.1049823250 0.3295511797 C3 -0.1201610000 2 H4_0 H 0.4530694477 -0.1727855087 0.4540567083 H 0.1201610000 0 H6_0 H 0.5748993573 -0.0122654330 0.2113899506 H 0.1201610000 0 H5_0 H 0.6508093581 -0.1890086309 0.3004172627 H 0.1201610000 0 H3_1 H 0.5155990615 0.2853458428 0.2393810059 H 0.0677642000 0 C1_1 C 0.6221817203 0.3058357124 0.2713995784 C4 -0.1639421000 3 C11_1 C 0.7864214138 0.2395207402 0.1999814434 C3 0.0995224000 2 H1_1 H 0.5916199707 0.4116905161 0.2907475591 H 0.0677642000 0 H2_1 H 0.6276760889 0.2736735507 0.3409993519 H 0.0677642000 0 S0_1 S 0.9204009220 0.0899599642 0.2096503651 S2 -0.0456008000 3 C10_1 C 0.8541334075 0.2764302322 0.1219140851 C3 -0.1193350000 2 C8_1 C 1.0692992637 0.0750952494 0.1093044117 C3 0.4517458000 2 C9_1 C 1.0145964985 0.1841378833 0.0690399586 C3 -0.4854364000 2 H8_1 H 0.7932671118 0.3672269173 0.1016405479 H 0.1201610000 0 N0_1 N 1.2191557138 -0.0268894538 0.0720960699 N -0.5066723000 2 C0_1 C 1.1068551119 0.1970972482 -0.0161784735 C2 0.5043514000 1 C2_1 C 1.2893057049 -0.1399220964 0.1009261295 C3 0.4659746000 2 H0_1 H 1.2951883880 -0.0222587800 0.0106371763 H 0.3325750000 0 N2_1 N 1.1836965807 0.2048619190 -0.0883209649 N -0.4826460000 1 C3_1 C 1.4413133877 -0.2388270010 0.0424161785 C3 -0.3694294000 2 C7_1 C 1.2193976548 -0.1666323433 0.1875242040 C3 -0.1393062000 2 N1_1 N 1.5252264894 -0.2265563121 -0.0477534854 N 0.6580224000 2 C4_1 C 1.5153221842 -0.3551648475 0.0710585891 C3 -0.0094750000 2 C6_1 C 1.2952747368 -0.2810673820 0.2148540739 C3 -0.1201610000 2 H7_1 H 1.1063797238 -0.0956090453 0.2367881073 H 0.1201610000 0 O0_1 O 1.6443022975 -0.3221343541 -0.1011724392 O1 -0.3770620000 2 O1_1 O 1.4771142295 -0.1187977824 -0.0722784302 O1 -0.3770620000 2 C5_1 C 1.4437253079 -0.3769500566 0.1565691353 C3 -0.1201610000 2 H4_1 H 1.6307355771 -0.4256679452 0.0234814840 H 0.1201610000 0 H6_1 H 1.2407410920 -0.2953985193 0.2841268372 H 0.1201610000 0 H5_1 H 1.5009327915 -0.4666005453 0.1791752262 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_613 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.8614477777 _cell_length_b 3.8751564372 _cell_length_c 15.1127680670 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.6999863535 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2958656251 0.4535300593 -0.8880007693 S2 -0.0456008000 3 C8_0 C -0.3009786358 0.5761274214 -0.9936925230 C3 0.4517458000 2 C11_0 C -0.2759138362 0.6015173369 -0.9012506459 C3 0.0995224000 2 N0_0 N -0.3155384525 0.5234046340 -1.0346231512 N -0.5066723000 2 C9_0 C -0.2875780877 0.7338974940 -1.0369585159 C3 -0.4854364000 2 C1_0 C -0.2640532011 0.5619840346 -0.8285157513 C4 -0.1639421000 3 C10_0 C -0.2734890572 0.7458258571 -0.9831343263 C3 -0.1193350000 2 C2_0 C -0.3299320422 0.3777071799 -1.0055002539 C3 0.4659746000 2 H0_0 H -0.3160145436 0.5908525048 -1.1009723357 H 0.3325750000 0 C0_0 C -0.2882938849 0.8631315696 -1.1237932409 C2 0.5043514000 1 H1_0 H -0.2523595576 0.6820950393 -0.8478520347 H 0.0677642000 0 H2_0 H -0.2617911339 0.2890029979 -0.8135689980 H 0.0677642000 0 H3_0 H -0.2686771406 0.6839703532 -0.7672781684 H 0.0677642000 0 H8_0 H -0.2620801586 0.8659488195 -1.0047819819 H 0.1201610000 0 C3_0 C -0.3428907431 0.3215119950 -1.0662806395 C3 -0.3694294000 2 C7_0 C -0.3329237094 0.2774091115 -0.9167517606 C3 -0.1393062000 2 N2_0 N -0.2891420581 0.9712720046 -1.1959745223 N -0.4826460000 1 N1_0 N -0.3417994975 0.4238149033 -1.1573875262 N 0.6580224000 2 C4_0 C -0.3576172662 0.1663051257 -1.0378383011 C3 -0.0094750000 2 C6_0 C -0.3475396118 0.1258357662 -0.8902095085 C3 -0.1201610000 2 H7_0 H -0.3238952516 0.3263823862 -0.8665985683 H 0.1201610000 0 O0_0 O -0.3533772082 0.3574318065 -1.2069282123 O1 -0.3770620000 2 O1_0 O -0.3292177793 0.5832592966 -1.1859283412 O1 -0.3770620000 2 C5_0 C -0.3599935164 0.0672239961 -0.9508247748 C3 -0.1201610000 2 H4_0 H -0.3670989509 0.1281799501 -1.0860517975 H 0.1201610000 0 H6_0 H -0.3492750070 0.0541807409 -0.8209445167 H 0.1201610000 0 H5_0 H -0.3715124387 -0.0510299976 -0.9302318888 H 0.1201610000 0 H5_1 H -0.3772508685 0.5489321061 -0.8134991954 H 0.1201610000 0 C5_1 C -0.3887911170 0.4314445694 -0.7929730646 C3 -0.1201610000 2 C4_1 C -0.3911909088 0.3321238183 -0.7059945361 C3 -0.0094750000 2 C6_1 C -0.4012458543 0.3738590355 -0.8536445512 C3 -0.1201610000 2 C3_1 C -0.4059469306 0.1779637330 -0.6776216929 C3 -0.3694294000 2 H4_1 H -0.3817073963 0.3693522703 -0.6577473763 H 0.1201610000 0 C7_1 C -0.4158931527 0.2234977089 -0.8271600672 C3 -0.1393062000 2 H6_1 H -0.3994866346 0.4453183932 -0.9229082507 H 0.1201610000 0 N1_1 N -0.4070628456 0.0752820097 -0.5865508480 N 0.6580224000 2 C2_1 C -0.4189194414 0.1235096595 -0.7384171776 C3 0.4659746000 2 H7_1 H -0.4249196503 0.1750454327 -0.8773568024 H 0.1201610000 0 O0_1 O -0.4196720268 -0.0834880176 -0.5581034835 O1 -0.3770620000 2 O1_1 O -0.3954790373 0.1405807350 -0.5369529081 O1 -0.3770620000 2 N0_1 N -0.4333674624 -0.0199191254 -0.7093197406 N -0.5066723000 2 C8_1 C -0.4479900403 -0.0670902526 -0.7500640622 C3 0.4517458000 2 H0_1 H -0.4329143461 -0.0879403687 -0.6430105008 H 0.3325750000 0 S0_1 S -0.4530446812 0.0582849297 -0.8556728483 S2 -0.0456008000 3 C9_1 C -0.4615048609 -0.2198656348 -0.7066746373 C3 -0.4854364000 2 C11_1 C -0.4731248916 -0.0817711460 -0.8422320301 C3 0.0995224000 2 C0_1 C -0.4608827738 -0.3529937634 -0.6201705400 C2 0.5043514000 1 C10_1 C -0.4756339570 -0.2244740208 -0.7602473824 C3 -0.1193350000 2 C1_1 C -0.4849518837 -0.0404306332 -0.9150850711 C4 -0.1639421000 3 N2_1 N -0.4601583218 -0.4661820586 -0.5484429299 N -0.4826460000 1 H8_1 H -0.4871741893 -0.3367660660 -0.7379278397 H 0.1201610000 0 H1_1 H -0.4968622429 -0.1474303876 -0.8945199206 H 0.0677642000 0 H2_1 H -0.4806170932 -0.1736263826 -0.9753816782 H 0.0677642000 0 H3_1 H -0.4866741496 0.2321920581 -0.9324155009 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 3.9613677512 _cell_length_b 13.9552619908 _cell_length_c 42.9389068187 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.3621462469 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6054945570 0.3056430025 -0.4302779547 S2 -0.0456008000 3 C8_0 C -0.4344785802 0.1921758054 -0.4255018318 C3 0.4517458000 2 C11_0 C -0.7323942429 0.2866223738 -0.4696312668 C3 0.0995224000 2 N0_0 N -0.2696721943 0.1547204869 -0.3986837207 N -0.5066723000 2 C9_0 C -0.4814932871 0.1408938378 -0.4537174949 C3 -0.4854364000 2 C1_0 C -0.8991864441 0.3660796127 -0.4885589361 C4 -0.1639421000 3 C10_0 C -0.6506442359 0.1959231888 -0.4785544583 C3 -0.1193350000 2 C2_0 C -0.1695420381 0.1951252104 -0.3702145812 C3 0.4659746000 2 H0_0 H -0.1804294111 0.0850816264 -0.4000219025 H 0.3325750000 0 C0_0 C -0.3557572014 0.0470761686 -0.4568756943 C2 0.5043514000 1 H1_0 H -1.1361735877 0.3888112356 -0.4794286163 H 0.0677642000 0 H2_0 H -0.9549823527 0.3429846508 -0.5128718178 H 0.0677642000 0 H3_0 H -0.7360498405 0.4299698511 -0.4884461036 H 0.0677642000 0 H8_0 H -0.7066666717 0.1671552147 -0.5020645580 H 0.1201610000 0 C3_0 C 0.0398512516 0.1418880462 -0.3472056800 C3 -0.3694294000 2 C7_0 C -0.2615987427 0.2887299211 -0.3616859868 C3 -0.1393062000 2 N2_0 N -0.2436876635 -0.0301435061 -0.4588027211 N -0.4826460000 1 N1_0 N 0.1719827094 0.0492400452 -0.3533898759 N 0.6580224000 2 C4_0 C 0.1369016010 0.1811109100 -0.3175512172 C3 -0.0094750000 2 C6_0 C -0.1610331367 0.3261936001 -0.3324771332 C3 -0.1201610000 2 H7_0 H -0.4192732560 0.3329387167 -0.3780042298 H 0.1201610000 0 O0_0 O 0.0732989522 0.0068009922 -0.3787308401 O1 -0.3770620000 2 O1_0 O 0.3856307212 0.0118165012 -0.3338461967 O1 -0.3770620000 2 C5_0 C 0.0376218003 0.2722169503 -0.3100280131 C3 -0.1201610000 2 H4_0 H 0.2976031363 0.1375776294 -0.3012235400 H 0.1201610000 0 H6_0 H -0.2422124048 0.3981288406 -0.3267965806 H 0.1201610000 0 H5_0 H 0.1171016476 0.3028568074 -0.2872198507 H 0.1201610000 0 O1_1 O -0.1162152513 0.5074145814 -0.4335199165 O1 -0.3770620000 2 N1_1 N -0.1386165103 0.5488504424 -0.4080562304 N 0.6580224000 2 O0_1 O -0.0031801471 0.5140476743 -0.3825979889 O1 -0.3770620000 2 C3_1 C -0.3149375520 0.6385576072 -0.4077162639 C3 -0.3694294000 2 C2_1 C -0.3057021516 0.6982714626 -0.3804794604 C3 0.4659746000 2 C4_1 C -0.4840809007 0.6687839847 -0.4362843372 C3 -0.0094750000 2 N0_1 N -0.1367442187 0.6682080090 -0.3528067616 N -0.5066723000 2 C7_1 C -0.4732222053 0.7875668453 -0.3839989916 C3 -0.1393062000 2 C5_1 C -0.6414520214 0.7569951457 -0.4388625342 C3 -0.1201610000 2 H4_1 H -0.4849996339 0.6200108620 -0.4560111572 H 0.1201610000 0 C8_1 C -0.0421463174 0.7169459856 -0.3256858131 C3 0.4517458000 2 H0_1 H -0.0459737406 0.5989330139 -0.3546150590 H 0.3325750000 0 C6_1 C -0.6350279335 0.8162772821 -0.4124281952 C3 -0.1201610000 2 H7_1 H -0.4830717824 0.8356671829 -0.3641758576 H 0.1201610000 0 H5_1 H -0.7690175981 0.7811934489 -0.4610054042 H 0.1201610000 0 S0_1 S -0.1151780808 0.8362108757 -0.3184882614 S2 -0.0456008000 3 C9_1 C 0.1450955347 0.6753282155 -0.2997172348 C3 -0.4854364000 2 H6_1 H -0.7616050295 0.8855167617 -0.4140015572 H 0.1201610000 0 C11_1 C 0.0982593110 0.8320440596 -0.2813561585 C3 0.0995224000 2 C0_1 C 0.2609533201 0.5800957595 -0.2997813191 C2 0.5043514000 1 C10_1 C 0.2209171462 0.7419621983 -0.2747203490 C3 -0.1193350000 2 C1_1 C 0.1315984638 0.9211308120 -0.2621562336 C4 -0.1639421000 3 N2_1 N 0.3610772078 0.5011818035 -0.3004884095 N -0.4826460000 1 H8_1 H 0.3671904366 0.7230259598 -0.2528725535 H 0.1201610000 0 H1_1 H -0.1145033478 0.9471992807 -0.2557555285 H 0.0677642000 0 H2_1 H 0.2463298176 0.9791142410 -0.2749717544 H 0.0677642000 0 H3_1 H 0.2932098814 0.9086903626 -0.2403862333 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_615 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.6406063981 _cell_length_b 8.5933544671 _cell_length_c 41.5694724641 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.7029754754 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0045795483 0.5525048253 0.0998058335 S2 -0.0456008000 3 C8_0 C 0.0333146671 0.3624019157 0.0899846997 C3 0.4517458000 2 C11_0 C 0.0181241946 0.6084086448 0.0584920624 C3 0.0995224000 2 N0_0 N 0.0269692916 0.2412597642 0.1119137303 N -0.5066723000 2 C9_0 C 0.0659954384 0.3459041636 0.0553889757 C3 -0.4854364000 2 C1_0 C -0.0027753290 0.7710529797 0.0496884917 C4 -0.1639421000 3 C10_0 C 0.0559010527 0.4863590714 0.0380707988 C3 -0.1193350000 2 C2_0 C 0.0024202201 0.2376753736 0.1459371582 C3 0.4659746000 2 H0_0 H 0.0392538334 0.1304275757 0.1020017484 H 0.3325750000 0 C0_0 C 0.1035353336 0.2071805263 0.0388174943 C2 0.5043514000 1 H1_0 H -0.0131537537 0.7750484109 0.0243458025 H 0.0677642000 0 H2_0 H 0.0595785843 0.8502501574 0.0507250712 H 0.0677642000 0 H3_0 H -0.0715707737 0.8168545032 0.0665648431 H 0.0677642000 0 H8_0 H 0.0763351156 0.4943653457 0.0111233805 H 0.1201610000 0 C3_0 C -0.0088003432 0.0919417715 0.1634508788 C3 -0.3694294000 2 C7_0 C -0.0123023551 0.3739503628 0.1655865733 C3 -0.1393062000 2 N2_0 N 0.1355260397 0.0948021740 0.0239270166 N -0.4826460000 1 N1_0 N 0.0086221953 -0.0553307541 0.1467970014 N 0.6580224000 2 C4_0 C -0.0376958253 0.0872384509 0.1983043960 C3 -0.0094750000 2 C6_0 C -0.0404231508 0.3665427481 0.1999194064 C3 -0.1201610000 2 H7_0 H 0.0009378385 0.4877981825 0.1538953589 H 0.1201610000 0 O0_0 O 0.0011573757 -0.1773382624 0.1633756581 O1 -0.3770620000 2 O1_0 O 0.0312140501 -0.0587132819 0.1152773054 O1 -0.3770620000 2 C5_0 C -0.0554435798 0.2231524878 0.2165480239 C3 -0.1201610000 2 H4_0 H -0.0457431511 -0.0253180608 0.2106054572 H 0.1201610000 0 H6_0 H -0.0498346924 0.4752647075 0.2138918740 H 0.1201610000 0 H5_0 H -0.0793766185 0.2172322587 0.2434825661 H 0.1201610000 0 N1_1 N -0.2490136460 0.5146355198 0.1037020182 N 0.6580224000 2 O0_1 O -0.2716699598 0.5183754255 0.1352369357 O1 -0.3770620000 2 O1_1 O -0.2401561783 0.6368283612 0.0870885003 O1 -0.3770620000 2 C3_1 C -0.2328871110 0.3674368496 0.0871104676 C3 -0.3694294000 2 C2_1 C -0.2425245547 0.2217686071 0.1045701958 C3 0.4659746000 2 C4_1 C -0.2072356287 0.3716544826 0.0522240475 C3 -0.0094750000 2 N0_1 N -0.2663907719 0.2186873250 0.1385652016 N -0.5066723000 2 C7_1 C -0.2266646201 0.0854588865 0.0849058592 C3 -0.1393062000 2 C5_1 C -0.1900269308 0.2359251806 0.0339590866 C3 -0.1201610000 2 H4_1 H -0.2033927961 0.4851242684 0.0404408814 H 0.1201610000 0 C8_1 C -0.2712433663 0.0980952853 0.1604971878 C3 0.4517458000 2 H0_1 H -0.2788637814 0.3296551963 0.1484282652 H 0.3325750000 0 C6_1 C -0.2007654626 0.0924214724 0.0505836925 C3 -0.1201610000 2 H7_1 H -0.2372687559 -0.0285108067 0.0966025106 H 0.1201610000 0 H5_1 H -0.1700860414 0.2390374218 0.0069760048 H 0.1201610000 0 S0_1 S -0.2377244979 -0.0934315628 0.1505090090 S2 -0.0456008000 3 C9_1 C -0.2990987251 0.1161116530 0.1951312407 C3 -0.4854364000 2 H6_1 H -0.1895241254 -0.0147832086 0.0361344125 H 0.1201610000 0 C11_1 C -0.2553065369 -0.1478186567 0.1917090341 C3 0.0995224000 2 C0_1 C -0.3320103669 0.2566301699 0.2117797591 C2 0.5043514000 1 C10_1 C -0.2879750170 -0.0243583920 0.2122929193 C3 -0.1193350000 2 C1_1 C -0.2345798593 -0.3102022544 0.2005305963 C4 -0.1639421000 3 N2_1 N -0.3601241345 0.3702626812 0.2268357162 N -0.4826460000 1 H8_1 H -0.3006856178 -0.0312953983 0.2391285735 H 0.1201610000 0 H1_1 H -0.1674126954 -0.3579851207 0.1831574081 H 0.0677642000 0 H2_1 H -0.2215131407 -0.3108626983 0.2255282622 H 0.0677642000 0 H3_1 H -0.2981349693 -0.3886547190 0.2005803012 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_616 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 28.9803713404 _cell_length_b 8.2253973793 _cell_length_c 10.0460355863 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.4402204616 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3448661244 0.3369693728 -0.4944547026 S2 -0.0456008000 3 C8_0 C -0.3543136074 0.1374900791 -0.4514353687 C3 0.4517458000 2 C11_0 C -0.3059246952 0.2833379651 -0.6046077836 C3 0.0995224000 2 N0_0 N -0.3833551294 0.0837824569 -0.3635286720 N -0.5066723000 2 C9_0 C -0.3275508370 0.0328295755 -0.5213775529 C3 -0.4854364000 2 C1_0 C -0.2837374343 0.4094351865 -0.6817639450 C4 -0.1639421000 3 C10_0 C -0.3004381666 0.1183723208 -0.6076231664 C3 -0.1193350000 2 C2_0 C -0.4096771270 0.1655724611 -0.2811254268 C3 0.4659746000 2 H0_0 H -0.3864594610 -0.0411169729 -0.3526154715 H 0.3325750000 0 C0_0 C -0.3262853223 -0.1372834116 -0.5056789325 C2 0.5043514000 1 H1_0 H -0.2508584366 0.3611040031 -0.7087131583 H 0.0677642000 0 H2_0 H -0.2766858524 0.5216205090 -0.6236246775 H 0.0677642000 0 H3_0 H -0.3059556452 0.4399126521 -0.7757021260 H 0.0677642000 0 H8_0 H -0.2770828082 0.0579001678 -0.6681115480 H 0.1201610000 0 C3_0 C -0.4354287212 0.0761982107 -0.1925192512 C3 -0.3694294000 2 C7_0 C -0.4126438622 0.3368043131 -0.2755347132 C3 -0.1393062000 2 N2_0 N -0.3246142760 -0.2790157125 -0.4945901757 N -0.4826460000 1 N1_0 N -0.4380760431 -0.0978987040 -0.1930171184 N 0.6580224000 2 C4_0 C -0.4594724363 0.1577510921 -0.0995681452 C3 -0.0094750000 2 C6_0 C -0.4372823761 0.4147248355 -0.1849007865 C3 -0.1201610000 2 H7_0 H -0.3952734062 0.4114479699 -0.3431803693 H 0.1201610000 0 O0_0 O -0.4623743201 -0.1676988333 -0.1163622937 O1 -0.3770620000 2 O1_0 O -0.4158449164 -0.1785930441 -0.2715912326 O1 -0.3770620000 2 C5_0 C -0.4601057177 0.3252585033 -0.0939864160 C3 -0.1201610000 2 H4_0 H -0.4776514019 0.0860503327 -0.0321079018 H 0.1201610000 0 H6_0 H -0.4385688378 0.5471967460 -0.1850593742 H 0.1201610000 0 H5_0 H -0.4785876272 0.3855040175 -0.0202367520 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_617 _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 23.4008365712 _cell_length_b 7.6021832130 _cell_length_c 13.4241679078 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4850900790 0.1411141528 0.2839296772 S2 -0.0456008000 3 C8_0 C 0.4663254002 0.2040703167 0.4035738927 C3 0.4517458000 2 C11_0 C 0.5553577027 0.0961374105 0.3170342150 C3 0.0995224000 2 N0_0 N 0.4117119167 0.2418958894 0.4345960512 N -0.5066723000 2 C9_0 C 0.5140440103 0.1913388178 0.4662246038 C3 -0.4854364000 2 C1_0 C 0.5963208180 0.0273743291 0.2415579742 C4 -0.1639421000 3 C10_0 C 0.5640759397 0.1293304852 0.4158695838 C3 -0.1193350000 2 C2_0 C 0.3652863030 0.2955515315 0.3798377103 C3 0.4659746000 2 H0_0 H 0.4012071220 0.2169222387 0.5078079758 H 0.3325750000 0 C0_0 C 0.5139374075 0.2350971768 0.5681154440 C2 0.5043514000 1 H1_0 H 0.5814957431 -0.0982265927 0.2106163315 H 0.0677642000 0 H2_0 H 0.6378246240 0.0038259773 0.2770649224 H 0.0677642000 0 H3_0 H 0.6026264674 0.1190171354 0.1792092682 H 0.0677642000 0 H8_0 H 0.6047975950 0.1101856550 0.4534925623 H 0.1201610000 0 C3_0 C 0.3084180155 0.2821044949 0.4185633002 C3 -0.3694294000 2 C7_0 C 0.3710894457 0.3676107270 0.2833776953 C3 -0.1393062000 2 N2_0 N 0.5159880687 0.2711674550 0.6529117871 N -0.4826460000 1 N1_0 N 0.2963613989 0.2057308518 0.5141909433 N 0.6580224000 2 C4_0 C 0.2612061466 0.3385659997 0.3622083155 C3 -0.0094750000 2 C6_0 C 0.3240802298 0.4222059226 0.2289662236 C3 -0.1201610000 2 H7_0 H 0.4137214328 0.3872665059 0.2529502995 H 0.1201610000 0 O0_0 O 0.3372477226 0.1750874067 0.5733200211 O1 -0.3770620000 2 O1_0 O 0.2460386396 0.1694004267 0.5364580354 O1 -0.3770620000 2 C5_0 C 0.2685464900 0.4076190419 0.2678156250 C3 -0.1201610000 2 H4_0 H 0.2191691590 0.3267460305 0.3962016341 H 0.1201610000 0 H6_0 H 0.3303076415 0.4812066594 0.1557542395 H 0.1201610000 0 H5_0 H 0.2322125633 0.4529787940 0.2240824908 H 0.1201610000 0 H4_1 H 0.3956633321 -0.1037145611 0.2047911947 H 0.1201610000 0 C4_1 C 0.3624462230 -0.1233361441 0.2601259246 C3 -0.0094750000 2 C3_1 C 0.3060870360 -0.0783631929 0.2346576788 C3 -0.3694294000 2 C5_1 C 0.3750728144 -0.1920765793 0.3526575879 C3 -0.1201610000 2 N1_1 N 0.2976740128 -0.0064290700 0.1371778510 N 0.6580224000 2 C2_1 C 0.2601943340 -0.1051410909 0.3038485697 C3 0.4659746000 2 C6_1 C 0.3306675635 -0.2203546185 0.4211293517 C3 -0.1201610000 2 H5_1 H 0.4190189556 -0.2255979824 0.3713746094 H 0.1201610000 0 O0_1 O 0.2483490371 0.0455921953 0.1111995235 O1 -0.3770620000 2 O1_1 O 0.3392168445 0.0048468648 0.0793031240 O1 -0.3770620000 2 N0_1 N 0.2054917678 -0.0610880143 0.2776608345 N -0.5066723000 2 C7_1 C 0.2747634950 -0.1789781858 0.3970837240 C3 -0.1393062000 2 H6_1 H 0.3400838241 -0.2780558244 0.4935854904 H 0.1201610000 0 C8_1 C 0.1544546484 -0.0826837306 0.3259448174 C3 0.4517458000 2 H0_1 H 0.2039630483 -0.0094669876 0.2061736251 H 0.3325750000 0 H7_1 H 0.2419531071 -0.2060548591 0.4522318442 H 0.1201610000 0 S0_1 S 0.1442601275 -0.1562370801 0.4460576245 S2 -0.0456008000 3 C9_1 C 0.1014262160 -0.0491627416 0.2806548966 C3 -0.4854364000 2 C11_1 C 0.0702532636 -0.1455233831 0.4366779910 C3 0.0995224000 2 C0_1 C 0.0978108014 0.0134354011 0.1822736584 C2 0.5043514000 1 C10_1 C 0.0541968222 -0.0866010987 0.3446547502 C3 -0.1193350000 2 C1_1 C 0.0342004605 -0.1984351710 0.5231352692 C4 -0.1639421000 3 N2_1 N 0.0973740018 0.0678852103 0.1005939829 N -0.4826460000 1 H8_1 H 0.0100776169 -0.0736731896 0.3206339513 H 0.1201610000 0 H1_1 H 0.0442408706 -0.3325673709 0.5481508914 H 0.0677642000 0 H2_1 H 0.0400046156 -0.1096132219 0.5869817338 H 0.0677642000 0 H3_1 H -0.0111861175 -0.1927334554 0.5031158768 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_618 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5080463012 _cell_length_b 8.3514518769 _cell_length_c 21.6955255304 _cell_angle_alpha 89.5060183075 _cell_angle_beta 83.3322174223 _cell_angle_gamma 117.0314930023 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2218177500 0.8805662097 0.9349068913 S2 -0.0456008000 3 C8_0 C 0.2469437666 0.7149009695 0.9753267656 C3 0.4517458000 2 C11_0 C 0.2409827173 0.7934230880 0.8637582597 C3 0.0995224000 2 N0_0 N 0.2450677072 0.6965479184 1.0382572438 N -0.5066723000 2 C9_0 C 0.2675230906 0.5937894359 0.9339477721 C3 -0.4854364000 2 C1_0 C 0.2294259957 0.8861971316 0.8062916849 C4 -0.1639421000 3 C10_0 C 0.2647857717 0.6413860846 0.8708063165 C3 -0.1193350000 2 C2_0 C 0.2335120690 0.8012442025 1.0851673413 C3 0.4659746000 2 H0_0 H 0.2585673147 0.5864609756 1.0549060856 H 0.3325750000 0 C0_0 C 0.2844602905 0.4407350197 0.9538764673 C2 0.5043514000 1 H1_0 H 0.3600600937 0.9172566006 0.7709723540 H 0.0677642000 0 H2_0 H 0.2267243426 1.0136259418 0.8163506945 H 0.0677642000 0 H3_0 H 0.0914016473 0.8012519792 0.7861593075 H 0.0677642000 0 H8_0 H 0.2813335425 0.5644368282 0.8323423278 H 0.1201610000 0 C3_0 C 0.2205989423 0.7429548611 1.1487990204 C3 -0.3694294000 2 C7_0 C 0.2337344194 0.9687709491 1.0747635234 C3 -0.1393062000 2 N2_0 N 0.2947664298 0.3125530126 0.9714545699 N -0.4826460000 1 N1_0 N 0.2109594659 0.5734009693 1.1660944892 N 0.6580224000 2 C4_0 C 0.2170838343 0.8522555757 1.1975240839 C3 -0.0094750000 2 C6_0 C 0.2302111485 1.0740302634 1.1232721801 C3 -0.1201610000 2 H7_0 H 0.2425267781 1.0221133824 1.0279882856 H 0.1201610000 0 O0_0 O 0.2451312826 0.4819929835 1.1242908313 O1 -0.3770620000 2 O1_0 O 0.1692380814 0.5176976726 1.2222255955 O1 -0.3770620000 2 C5_0 C 0.2244275006 1.0175776834 1.1850455266 C3 -0.1201610000 2 H4_0 H 0.2133230908 0.8050693130 1.2447713633 H 0.1201610000 0 H6_0 H 0.2352885101 1.2040565491 1.1129870585 H 0.1201610000 0 H5_0 H 0.2299099579 1.1049982414 1.2225358080 H 0.1201610000 0 H1_1 H 0.2400989501 1.2932270668 0.7737353608 H 0.0677642000 0 C1_1 C 0.3671184142 1.3691971860 0.7372195295 C4 -0.1639421000 3 C11_1 C 0.3324251602 1.2716513786 0.6790956184 C3 0.0995224000 2 H2_1 H 0.3779485044 1.5041171710 0.7297328601 H 0.0677642000 0 H3_1 H 0.5077979174 1.3880771088 0.7538151339 H 0.0677642000 0 S0_1 S 0.5127061743 1.3567898789 0.6135213202 S2 -0.0456008000 3 C10_1 C 0.1681912746 1.1184526316 0.6671810196 C3 -0.1193350000 2 C8_1 C 0.3672206153 1.1877826598 0.5690152962 C3 0.4517458000 2 C9_1 C 0.1852704282 1.0678606100 0.6049690486 C3 -0.4854364000 2 H8_1 H 0.0357900033 1.0437718801 0.7012273979 H 0.1201610000 0 N0_1 N 0.4150657527 1.1636570443 0.5082087990 N -0.5066723000 2 C0_1 C 0.0393518276 0.9145626153 0.5808929967 C2 0.5043514000 1 C2_1 C 0.5707881765 1.2694038271 0.4634299673 C3 0.4659746000 2 H0_1 H 0.3111753387 1.0494917863 0.4901250074 H 0.3325750000 0 N2_1 N -0.0786956559 0.7869709288 0.5599237166 N -0.4826460000 1 C3_1 C 0.5738667526 1.2159500194 0.4007337027 C3 -0.3694294000 2 C7_1 C 0.7318431158 1.4347007821 0.4751177289 C3 -0.1393062000 2 N1_1 N 0.4147862404 1.0568675684 0.3815914321 N 0.6580224000 2 C4_1 C 0.7358780233 1.3210102530 0.3546749686 C3 -0.0094750000 2 C6_1 C 0.8883923939 1.5365995691 0.4289513257 C3 -0.1201610000 2 H7_1 H 0.7361743927 1.4877283227 0.5208168737 H 0.1201610000 0 O0_1 O 0.4108009529 1.0308364150 0.3249800241 O1 -0.3770620000 2 O1_1 O 0.2801701836 0.9444043835 0.4224554299 O1 -0.3770620000 2 C5_1 C 0.8934967695 1.4792254917 0.3683954987 C3 -0.1201610000 2 H4_1 H 0.7336320884 1.2718216419 0.3084285054 H 0.1201610000 0 H6_1 H 1.0088755876 1.6635717700 0.4400772194 H 0.1201610000 0 H5_1 H 1.0196581480 1.5578702660 0.3326625961 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 83.1040089944 _cell_length_b 7.2732342348 _cell_length_c 3.9132264068 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4203622207 0.0043565626 0.5284736740 S2 -0.0456008000 3 C8_0 C -0.4252996797 -0.2118958760 0.3790270368 C3 0.4517458000 2 C11_0 C -0.4003083524 -0.0186320792 0.4084313080 C3 0.0995224000 2 N0_0 N -0.4399395059 -0.2979746008 0.3963814237 N -0.5066723000 2 C9_0 C -0.4117786353 -0.2967164206 0.2325740834 C3 -0.4854364000 2 C1_0 C -0.3884574863 0.1311273996 0.4731846229 C4 -0.1639421000 3 C10_0 C -0.3977138264 -0.1850675020 0.2552074291 C3 -0.1193350000 2 C2_0 C -0.4544824294 -0.2452739208 0.5287443653 C3 0.4659746000 2 H0_0 H -0.4405250174 -0.4304316078 0.2978703307 H 0.3325750000 0 C0_0 C -0.4124457405 -0.4698664679 0.0729455825 C2 0.5043514000 1 H1_0 H -0.3873873120 0.1623748778 0.7467816687 H 0.0677642000 0 H2_0 H -0.3920646194 0.2591009708 0.3457910043 H 0.0677642000 0 H3_0 H -0.3765824325 0.0897885182 0.3771708445 H 0.0677642000 0 H8_0 H -0.3860493965 -0.2288243733 0.1596218653 H 0.1201610000 0 C3_0 C -0.4679267785 -0.3691148616 0.5145326993 C3 -0.3694294000 2 C7_0 C -0.4572039803 -0.0721599170 0.6824336455 C3 -0.1393062000 2 N2_0 N -0.4132315328 -0.6124232250 -0.0656562399 N -0.4826460000 1 N1_0 N -0.4670490623 -0.5464794016 0.3552412804 N 0.6580224000 2 C4_0 C -0.4829223853 -0.3184480793 0.6511634532 C3 -0.0094750000 2 C6_0 C -0.4720669708 -0.0252870566 0.8168513928 C3 -0.1201610000 2 H7_0 H -0.4475379270 0.0282791782 0.6972557816 H 0.1201610000 0 O0_0 O -0.4538498070 -0.6009624876 0.2274460525 O1 -0.3770620000 2 O1_0 O -0.4793768597 -0.6440975365 0.3409219692 O1 -0.3770620000 2 C5_0 C -0.4850552589 -0.1487669756 0.8026187293 C3 -0.1201610000 2 H4_0 H -0.4927842004 -0.4161514712 0.6350139734 H 0.1201610000 0 H6_0 H -0.4735243413 0.1088771858 0.9372708267 H 0.1201610000 0 H5_0 H -0.4967148110 -0.1127481550 0.9101638908 H 0.1201610000 0 H1_1 H -0.3761316524 -0.4391328208 0.6507883473 H 0.0677642000 0 C1_1 C -0.3642798500 -0.4813729141 0.5548948098 C4 -0.1639421000 3 C11_1 C -0.3523627894 -0.3318227230 0.6159392945 C3 0.0995224000 2 H2_1 H -0.3606902009 -0.6087845022 0.6845529533 H 0.0677642000 0 H3_1 H -0.3654017226 -0.5140911476 0.2819577612 H 0.0677642000 0 S0_1 S -0.3323891948 -0.3565606926 0.4920729433 S2 -0.0456008000 3 C10_1 C -0.3547913702 -0.1648089594 0.7681793972 C3 -0.1193350000 2 C8_1 C -0.3272415182 -0.1403775766 0.6385953710 C3 0.4517458000 2 C9_1 C -0.3406460219 -0.0541494844 0.7870656505 C3 -0.4854364000 2 H8_1 H -0.3663788473 -0.1198391978 0.8660314632 H 0.1201610000 0 N0_1 N -0.3125394106 -0.0559718845 0.6159688528 N -0.5066723000 2 C0_1 C -0.3398768726 0.1192198053 0.9456866511 C2 0.5043514000 1 C2_1 C -0.2981345763 -0.1117870877 0.4807496569 C3 0.4659746000 2 H0_1 H -0.3117568576 0.0769558197 0.7113057934 H 0.3325750000 0 N2_1 N -0.3391099119 0.2618115317 1.0842138606 N -0.4826460000 1 C3_1 C -0.2845389607 0.0100558960 0.4866496913 C3 -0.3694294000 2 C7_1 C -0.2957261468 -0.2866869636 0.3316904509 C3 -0.1393062000 2 N1_1 N -0.2850604731 0.1886406740 0.6420062703 N 0.6580224000 2 C4_1 C -0.2697198674 -0.0446455423 0.3464017843 C3 -0.0094750000 2 C6_1 C -0.2810113889 -0.3376904695 0.1954574730 C3 -0.1201610000 2 H7_1 H -0.3055163306 -0.3856842289 0.3229857861 H 0.1201610000 0 O0_1 O -0.2980961546 0.2457405162 0.7736093088 O1 -0.3770620000 2 O1_1 O -0.2726160939 0.2845034655 0.6499191160 O1 -0.3770620000 2 C5_1 C -0.2678622102 -0.2164201299 0.2020108739 C3 -0.1201610000 2 H4_1 H -0.2597950737 0.0524614124 0.3540668500 H 0.1201610000 0 H6_1 H -0.2797875951 -0.4731909668 0.0793953423 H 0.1201610000 0 H5_1 H -0.2562481916 -0.2553525422 0.0964051490 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_620 _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 3.9175173056 _cell_length_b 22.0405759909 _cell_length_c 13.8191120988 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.4161884066 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0960480307 0.4906873378 -0.8261243048 S2 -0.0456008000 3 C8_0 C -0.1925550689 0.4369443244 -0.9126703298 C3 0.4517458000 2 C11_0 C 0.0519734285 0.5426585450 -0.9114650193 C3 0.0995224000 2 N0_0 N -0.3409004421 0.3814388127 -0.8976055105 N -0.5066723000 2 C9_0 C -0.1111983839 0.4591071090 -1.0053218615 C3 -0.4854364000 2 C1_0 C 0.1759823447 0.6032872788 -0.8798497678 C4 -0.1639421000 3 C10_0 C 0.0283870829 0.5190378392 -1.0027967261 C3 -0.1193350000 2 C2_0 C -0.4257607899 0.3504868391 -0.8147076004 C3 0.4659746000 2 H0_0 H -0.4142470854 0.3574035351 -0.9586960993 H 0.3325750000 0 C0_0 C -0.1799008894 0.4256932750 -1.0899747224 C2 0.5043514000 1 H1_0 H 0.3615798281 0.6001106424 -0.8209828575 H 0.0677642000 0 H2_0 H -0.0348218669 0.6317755182 -0.8529631959 H 0.0677642000 0 H3_0 H 0.2966963447 0.6267629570 -0.9410649540 H 0.0677642000 0 H8_0 H 0.1123158983 0.5433493707 -1.0673549963 H 0.1201610000 0 C3_0 C -0.6036848623 0.2936873151 -0.8206608902 C3 -0.3694294000 2 C7_0 C -0.3433777841 0.3710021995 -0.7209871633 C3 -0.1393062000 2 N2_0 N -0.2470017787 0.3974881390 -1.1590970121 N -0.4826460000 1 N1_0 N -0.7140328965 0.2690127495 -0.9109887671 N 0.6580224000 2 C4_0 C -0.6836518696 0.2600833503 -0.7370551451 C3 -0.0094750000 2 C6_0 C -0.4227548686 0.3369135209 -0.6395851772 C3 -0.1201610000 2 H7_0 H -0.2035140932 0.4132074486 -0.7124037746 H 0.1201610000 0 O0_0 O -0.8971667029 0.2227512624 -0.9108984572 O1 -0.3770620000 2 O1_0 O -0.6276389481 0.2949261883 -0.9895072723 O1 -0.3770620000 2 C5_0 C -0.5937019232 0.2812175844 -0.6468562949 C3 -0.1201610000 2 H4_0 H -0.8162861413 0.2170449533 -0.7449569809 H 0.1201610000 0 H6_0 H -0.3448282379 0.3532472207 -0.5686794211 H 0.1201610000 0 H5_0 H -0.6522725967 0.2547226556 -0.5825609043 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_621 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.5151337126 _cell_length_b 13.7851452486 _cell_length_c 7.4302520713 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.1975283608 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4953206535 0.2143742744 -0.4712671902 S2 -0.0456008000 3 C8_0 C -0.4014376191 0.1374204473 -0.5715316120 C3 0.4517458000 2 C11_0 C -0.6183174538 0.1591883830 -0.5783046062 C3 0.0995224000 2 N0_0 N -0.2824560791 0.1349404206 -0.5295655975 N -0.5066723000 2 C9_0 C -0.4646174548 0.0712683603 -0.6845715443 C3 -0.4854364000 2 C1_0 C -0.7367796478 0.1934738516 -0.5425352782 C4 -0.1639421000 3 C10_0 C -0.5879210503 0.0846047574 -0.6864187610 C3 -0.1193350000 2 C2_0 C -0.2084900779 0.2106426874 -0.4822374700 C3 0.4659746000 2 H0_0 H -0.2414155929 0.0684503889 -0.5175437048 H 0.3325750000 0 C0_0 C -0.4102024019 -0.0001291968 -0.7840190156 C2 0.5043514000 1 H1_0 H -0.7463034208 0.2721675389 -0.5630120622 H 0.0677642000 0 H2_0 H -0.7549139333 0.1765168835 -0.4030227234 H 0.0677642000 0 H3_0 H -0.8024140187 0.1551895169 -0.6321925119 H 0.0677642000 0 H8_0 H -0.6510254817 0.0414530042 -0.7695105299 H 0.1201610000 0 C3_0 C -0.0922687998 0.1937614046 -0.4039569878 C3 -0.3694294000 2 C7_0 C -0.2424659047 0.3084732992 -0.5099903111 C3 -0.1393062000 2 N2_0 N -0.3632985725 -0.0587760298 -0.8656259021 N -0.4826460000 1 N1_0 N -0.0484053227 0.0984553339 -0.3593661968 N 0.6580224000 2 C4_0 C -0.0165730268 0.2714801617 -0.3582137322 C3 -0.0094750000 2 C6_0 C -0.1667523846 0.3840956992 -0.4617605027 C3 -0.1201610000 2 H7_0 H -0.3296602807 0.3241859801 -0.5724348450 H 0.1201610000 0 O0_0 O -0.1116825829 0.0254113697 -0.4032654197 O1 -0.3770620000 2 O1_0 O 0.0494291820 0.0897336930 -0.2753093488 O1 -0.3770620000 2 C5_0 C -0.0526923865 0.3661569204 -0.3856646961 C3 -0.1201610000 2 H4_0 H 0.0704103409 0.2538975105 -0.2983446442 H 0.1201610000 0 H6_0 H -0.1966106041 0.4586279024 -0.4823951802 H 0.1201610000 0 H5_0 H 0.0053853707 0.4261141399 -0.3461152885 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_622 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 35.5088344053 _cell_length_b 3.9408312861 _cell_length_c 17.3176751391 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.6041637755 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3881911208 0.5552898983 0.7796669592 S2 -0.0456008000 3 C8_0 C 0.3991070443 0.5320783291 0.8821896960 C3 0.4517458000 2 C11_0 C 0.4319344567 0.7511409826 0.7783591372 C3 0.0995224000 2 N0_0 N 0.3755291576 0.4174656369 0.9294275986 N -0.5066723000 2 C9_0 C 0.4358529033 0.6715067451 0.9135639774 C3 -0.4854364000 2 C1_0 C 0.4410286208 0.8537302990 0.7020315118 C4 -0.1639421000 3 C10_0 C 0.4539810726 0.7952135197 0.8538790897 C3 -0.1193350000 2 C2_0 C 0.3406155242 0.2541781662 0.9116638661 C3 0.4659746000 2 H0_0 H 0.3843153725 0.4705177654 0.9895794992 H 0.3325750000 0 C0_0 C 0.4524906890 0.6916230893 0.9957310723 C2 0.5043514000 1 H1_0 H 0.4472019479 0.6358702115 0.6673351617 H 0.0677642000 0 H2_0 H 0.4665957128 1.0185580545 0.7145144053 H 0.0677642000 0 H3_0 H 0.4171677121 0.9960968076 0.6639179883 H 0.0677642000 0 H8_0 H 0.4822898507 0.9168779168 0.8677246423 H 0.1201610000 0 C3_0 C 0.3201502690 0.1862873897 0.9723621837 C3 -0.3694294000 2 C7_0 C 0.3227890259 0.1404878028 0.8340949266 C3 -0.1393062000 2 N2_0 N 0.4660578461 0.7086607270 1.0641190955 N -0.4826460000 1 N1_0 N 0.3344714665 0.2862701163 1.0536647174 N 0.6580224000 2 C4_0 C 0.2839519869 0.0228533773 0.9537781316 C3 -0.0094750000 2 C6_0 C 0.2873971202 -0.0236971408 0.8176502244 C3 -0.1201610000 2 H7_0 H 0.3375112343 0.1748130651 0.7862762025 H 0.1201610000 0 O0_0 O 0.3153518080 0.2167788818 1.1034808792 O1 -0.3770620000 2 O1_0 O 0.3663171115 0.4464558950 1.0730481914 O1 -0.3770620000 2 C5_0 C 0.2672047746 -0.0804751828 0.8772365120 C3 -0.1201610000 2 H4_0 H 0.2696937833 -0.0159756996 1.0021553688 H 0.1201610000 0 H6_0 H 0.2754015227 -0.1116147857 0.7571520891 H 0.1201610000 0 H5_0 H 0.2389931140 -0.2043335596 0.8639442615 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_623 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.6004620022 _cell_length_b 3.8929804503 _cell_length_c 17.2010236969 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.6315018928 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3886245988 0.6231148754 0.8957126548 S2 -0.0456008000 3 C8_0 C 0.3996750520 0.5682496664 0.9864710050 C3 0.4517458000 2 C11_0 C 0.4323368262 0.8069805099 0.8500263597 C3 0.0995224000 2 N0_0 N 0.3764595826 0.4432871334 1.0573596017 N -0.5066723000 2 C9_0 C 0.4364327014 0.6887095055 0.9804554838 C3 -0.4854364000 2 C1_0 C 0.4414662817 0.9237815210 0.7646313478 C4 -0.1639421000 3 C10_0 C 0.4544583104 0.8245089625 0.9027772818 C3 -0.1193350000 2 C2_0 C 0.3416377065 0.2904992114 1.0748191398 C3 0.4659746000 2 H0_0 H 0.3859972651 0.4710643155 1.1086237159 H 0.3325750000 0 C0_0 C 0.4532925474 0.6738475273 1.0451024453 C2 0.5043514000 1 H1_0 H 0.4474790706 0.7085156413 0.7217493295 H 0.0677642000 0 H2_0 H 0.4665763701 1.0891926409 0.7521417339 H 0.0677642000 0 H3_0 H 0.4182535882 1.0725660479 0.7518583972 H 0.0677642000 0 H8_0 H 0.4828286050 0.9338176072 0.8876627529 H 0.1201610000 0 C3_0 C 0.3224050915 0.1983735762 1.1563267891 C3 -0.3694294000 2 C7_0 C 0.3227227646 0.2107905946 1.0150931594 C3 -0.1393062000 2 N2_0 N 0.4669498813 0.6583544416 1.0993326534 N -0.4826460000 1 N1_0 N 0.3380555963 0.2616017800 1.2230840767 N 0.6580224000 2 C4_0 C 0.2864310596 0.0430757336 1.1744243729 C3 -0.0094750000 2 C6_0 C 0.2874064041 0.0579109861 1.0345710146 C3 -0.1201610000 2 H7_0 H 0.3363597191 0.2649569439 0.9520989938 H 0.1201610000 0 O0_0 O 0.3202061423 0.1693288383 1.2922307547 O1 -0.3770620000 2 O1_0 O 0.3698540890 0.4121085985 1.2104187982 O1 -0.3770620000 2 C5_0 C 0.2685241586 -0.0241479885 1.1148151457 C3 -0.1201610000 2 H4_0 H 0.2733705991 -0.0222026362 1.2371324125 H 0.1201610000 0 H6_0 H 0.2743785070 0.0000210405 0.9859633530 H 0.1201610000 0 H5_0 H 0.2404615947 -0.1409028270 1.1302615037 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_624 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.3513886140 _cell_length_b 8.1363524262 _cell_length_c 43.7336947117 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.3939292098 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5188425541 -0.3352058920 -0.8520334304 S2 -0.0456008000 3 C8_0 C -0.4273567714 -0.2022819764 -0.8349519594 C3 0.4517458000 2 C11_0 C -0.5371167011 -0.2214940060 -0.8859250570 C3 0.0995224000 2 N0_0 N -0.3856975317 -0.2054356543 -0.8045222631 N -0.5066723000 2 C9_0 C -0.4118518819 -0.0747823648 -0.8552658687 C3 -0.4854364000 2 C1_0 C -0.6128062292 -0.2753261392 -0.9120740724 C4 -0.1639421000 3 C10_0 C -0.4756169921 -0.0864957466 -0.8840745239 C3 -0.1193350000 2 C2_0 C -0.3792077765 -0.3354578466 -0.7843878973 C3 0.4659746000 2 H0_0 H -0.3745897649 -0.0943946244 -0.7931854395 H 0.3325750000 0 C0_0 C -0.3414810199 0.0511597352 -0.8466555740 C2 0.5043514000 1 H1_0 H -0.5857420617 -0.3779871176 -0.9251482442 H 0.0677642000 0 H2_0 H -0.6299168621 -0.1716523858 -0.9279367505 H 0.0677642000 0 H3_0 H -0.6838860339 -0.3137265275 -0.9040444578 H 0.0677642000 0 H8_0 H -0.4756675097 0.0055373204 -0.9021316432 H 0.1201610000 0 C3_0 C -0.3729843509 -0.3099128515 -0.7518549463 C3 -0.3694294000 2 C7_0 C -0.3780909162 -0.4994570183 -0.7948237706 C3 -0.1393062000 2 N2_0 N -0.2823522760 0.1537094765 -0.8385154943 N -0.4826460000 1 N1_0 N -0.3789366954 -0.1486715838 -0.7387414416 N 0.6580224000 2 C4_0 C -0.3664617988 -0.4438562668 -0.7313826685 C3 -0.0094750000 2 C6_0 C -0.3723496431 -0.6296715249 -0.7743648861 C3 -0.1201610000 2 H7_0 H -0.3788456584 -0.5227867183 -0.8193561771 H 0.1201610000 0 O0_0 O -0.3928081784 -0.1353300647 -0.7112308954 O1 -0.3770620000 2 O1_0 O -0.3711874705 -0.0237509462 -0.7555487157 O1 -0.3770620000 2 C5_0 C -0.3667240477 -0.6029152205 -0.7424540084 C3 -0.1201610000 2 H4_0 H -0.3603051539 -0.4167366508 -0.7068370730 H 0.1201610000 0 H6_0 H -0.3701845379 -0.7545269486 -0.7831867315 H 0.1201610000 0 H5_0 H -0.3617323127 -0.7074532519 -0.7268074746 H 0.1201610000 0 H1_1 H -0.6212244645 -0.6575464060 -0.8273548823 H 0.0677642000 0 C1_1 C -0.5983932202 -0.7742716058 -0.8370965717 C4 -0.1639421000 3 C11_1 C -0.6737665972 -0.8299227872 -0.8631936370 C3 0.0995224000 2 H2_1 H -0.5235490403 -0.7546565448 -0.8444170844 H 0.0677642000 0 H3_1 H -0.5915208718 -0.8679185668 -0.8188730680 H 0.0677642000 0 S0_1 S -0.6948964728 -0.7146947952 -0.8969071176 S2 -0.0456008000 3 C10_1 C -0.7335405106 -0.9669582092 -0.8650313661 C3 -0.1193350000 2 C8_1 C -0.7871524387 -0.8477247176 -0.9136236800 C3 0.4517458000 2 C9_1 C -0.7990074452 -0.9785101944 -0.8935479081 C3 -0.4854364000 2 H8_1 H -0.7306957427 -1.0597515023 -0.8469986083 H 0.1201610000 0 N0_1 N -0.8346797579 -0.8403532084 -0.9433918182 N -0.5066723000 2 C0_1 C -0.8673404978 -1.1079301099 -0.9018339133 C2 0.5043514000 1 C2_1 C -0.8474139640 -0.7106076102 -0.9635543280 C3 0.4659746000 2 H0_1 H -0.8594451711 -0.9494484329 -0.9539066341 H 0.3325750000 0 N2_1 N -0.9237098521 -1.2151025479 -0.9094371292 N -0.4826460000 1 C3_1 C -0.8764328305 -0.7375108545 -0.9958331483 C3 -0.3694294000 2 C7_1 C -0.8332519826 -0.5459451416 -0.9537723207 C3 -0.1393062000 2 N1_1 N -0.8920135882 -0.8993047886 -1.0087136551 N 0.6580224000 2 C4_1 C -0.8885308229 -0.6048814554 -1.0166383836 C3 -0.0094750000 2 C6_1 C -0.8453120838 -0.4172070383 -0.9745582533 C3 -0.1201610000 2 H7_1 H -0.8150436728 -0.5198628012 -0.9292960642 H 0.1201610000 0 O0_1 O -0.8897409574 -1.0221631027 -0.9907948468 O1 -0.3770620000 2 O1_1 O -0.9071154675 -0.9155388497 -1.0371777964 O1 -0.3770620000 2 C5_1 C -0.8724348331 -0.4455756521 -1.0062254000 C3 -0.1201610000 2 H4_1 H -0.9119446755 -0.6332843931 -1.0408350795 H 0.1201610000 0 H6_1 H -0.8357877747 -0.2916975837 -0.9660833485 H 0.1201610000 0 H5_1 H -0.8829149040 -0.3417543193 -1.0220090354 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 10.4273985356 _cell_length_b 21.2070924837 _cell_length_c 10.7740023505 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.3340634556 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1631066102 0.3410043644 0.7197849095 S2 -0.0456008000 3 C8_0 C -0.0490576682 0.3568918099 0.6144937794 C3 0.4517458000 2 C11_0 C -0.1980965009 0.2674235749 0.6560210935 C3 0.0995224000 2 N0_0 N 0.0231786371 0.4105872419 0.6086688626 N -0.5066723000 2 C9_0 C -0.0390019402 0.3059840067 0.5317161715 C3 -0.4854364000 2 C1_0 C -0.2960250907 0.2266753129 0.7121876527 C4 -0.1639421000 3 C10_0 C -0.1247974305 0.2555743716 0.5571291866 C3 -0.1193350000 2 C2_0 C 0.0285807782 0.4648838347 0.6782184891 C3 0.4659746000 2 H0_0 H 0.0891044229 0.4121093772 0.5400609498 H 0.3325750000 0 C0_0 C 0.0473631989 0.3055461927 0.4355314230 C2 0.5043514000 1 H1_0 H -0.3902541937 0.2499971352 0.7133645124 H 0.0677642000 0 H2_0 H -0.2674158476 0.2138649806 0.8088903510 H 0.0677642000 0 H3_0 H -0.3083391493 0.1831862590 0.6578332907 H 0.0677642000 0 H8_0 H -0.1296823918 0.2119774180 0.5036446618 H 0.1201610000 0 C3_0 C 0.1173721536 0.5139156506 0.6496239419 C3 -0.3694294000 2 C7_0 C -0.0493972649 0.4765033108 0.7786668463 C3 -0.1393062000 2 N2_0 N 0.1194804109 0.3061947167 0.3560815269 N -0.4826460000 1 N1_0 N 0.2040676170 0.5083075848 0.5521732029 N 0.6580224000 2 C4_0 C 0.1228329962 0.5707514026 0.7169470818 C3 -0.0094750000 2 C6_0 C -0.0416211407 0.5326765908 0.8439990041 C3 -0.1201610000 2 H7_0 H -0.1176474820 0.4413116119 0.8070976911 H 0.1201610000 0 O0_0 O 0.2006632322 0.4588012035 0.4856523790 O1 -0.3770620000 2 O1_0 O 0.2817272153 0.5515480513 0.5336789491 O1 -0.3770620000 2 C5_0 C 0.0436583619 0.5806105835 0.8131698165 C3 -0.1201610000 2 H4_0 H 0.1909806855 0.6061297628 0.6893136573 H 0.1201610000 0 H6_0 H -0.1036939722 0.5395258404 0.9205429858 H 0.1201610000 0 H5_0 H 0.0457106542 0.6248427822 0.8643637482 H 0.1201610000 0 O0_1 O -0.3185299578 0.3924737336 0.9515288824 O1 -0.3770620000 2 N1_1 N -0.3393781096 0.4397782394 1.0164476350 N 0.6580224000 2 O1_1 O -0.2707888922 0.4888742791 1.0111584573 O1 -0.3770620000 2 C3_1 C -0.4421330491 0.4384612905 1.0988590509 C3 -0.3694294000 2 C2_1 C -0.4632256861 0.4880147710 1.1863928352 C3 0.4659746000 2 C4_1 C -0.5234695603 0.3855789913 1.0897364316 C3 -0.0094750000 2 N0_1 N -0.3870349360 0.5406908594 1.1882318946 N -0.5066723000 2 C7_1 C -0.5650561229 0.4790989093 1.2656272084 C3 -0.1393062000 2 C5_1 C -0.6239173927 0.3794029984 1.1664859508 C3 -0.1201610000 2 H4_1 H -0.5046476103 0.3506649330 1.0192475040 H 0.1201610000 0 C8_1 C -0.3828531489 0.5936805552 1.2611649319 C3 0.4517458000 2 H0_1 H -0.3208629149 0.5382038628 1.1199409824 H 0.3325750000 0 C6_1 C -0.6428181894 0.4262840268 1.2555408406 C3 -0.1201610000 2 H7_1 H -0.5859176336 0.5141736142 1.3353731583 H 0.1201610000 0 H5_1 H -0.6894708084 0.3395631451 1.1575497714 H 0.1201610000 0 S0_1 S -0.4728406818 0.6088679579 1.3871555114 S2 -0.0456008000 3 C9_1 C -0.2968195835 0.6435563140 1.2436961035 C3 -0.4854364000 2 H6_1 H -0.7208270701 0.4219916154 1.3176480821 H 0.1201610000 0 C11_1 C -0.3965818845 0.6805457932 1.4182582586 C3 0.0995224000 2 C0_1 C -0.2096072402 0.6433149732 1.1483693711 C2 0.5043514000 1 C10_1 C -0.3060943937 0.6923958087 1.3340729453 C3 -0.1193350000 2 C1_1 C -0.4320833366 0.7189451908 1.5271446628 C4 -0.1639421000 3 N2_1 N -0.1377900801 0.6417825902 1.0687042668 N -0.4826460000 1 H8_1 H -0.2454128377 0.7341786806 1.3352880931 H 0.1201610000 0 H1_1 H -0.4217794337 0.6917900932 1.6140193993 H 0.0677642000 0 H2_1 H -0.3674348064 0.7595933430 1.5375161753 H 0.0677642000 0 H3_1 H -0.5318822930 0.7359731623 1.5169882564 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_626 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9267166835 _cell_length_b 7.2499683550 _cell_length_c 82.8830072002 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.0622633700 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1304843363 0.0462086818 -0.6689351124 S2 -0.0456008000 3 C8_0 C 0.0261465517 0.2619577057 -0.6738677057 C3 0.4517458000 2 C11_0 C -0.0158546134 0.0675743035 -0.6488492207 C3 0.0995224000 2 N0_0 N 0.0182745105 0.3477120974 -0.6885890372 N -0.5066723000 2 C9_0 C 0.1698813665 0.3456590856 -0.6602991681 C3 -0.4854364000 2 C1_0 C -0.0887986290 -0.0825838195 -0.6370166908 C4 -0.1639421000 3 C10_0 C 0.1416484141 0.2330301264 -0.6462215979 C3 -0.1193350000 2 C2_0 C -0.1028735551 0.2933490209 -0.7032496983 C3 0.4659746000 2 H0_0 H 0.1228879538 0.4790974161 -0.6892492591 H 0.3325750000 0 C0_0 C 0.3319007180 0.5186165293 -0.6609899282 C2 0.5043514000 1 H1_0 H 0.0134509580 -0.0441551386 -0.6252461697 H 0.0677642000 0 H2_0 H 0.0290539655 -0.2126011894 -0.6409831173 H 0.0677642000 0 H3_0 H -0.3631545226 -0.1080758651 -0.6355886426 H 0.0677642000 0 H8_0 H 0.2409396033 0.2735290545 -0.6345703266 H 0.1201610000 0 C3_0 C -0.0721215582 0.4143441182 -0.7169153054 C3 -0.3694294000 2 C7_0 C -0.2604290046 0.1208838863 -0.7058787474 C3 -0.1393062000 2 N2_0 N 0.4708216155 0.6614371020 -0.6618529460 N -0.4826460000 1 N1_0 N 0.0840397135 0.5929301564 -0.7160302159 N 0.6580224000 2 C4_0 C -0.1888127344 0.3594988477 -0.7321299956 C3 -0.0094750000 2 C6_0 C -0.3780078194 0.0707176040 -0.7209146938 C3 -0.1201610000 2 H7_0 H -0.2917479318 0.0233511705 -0.6960020872 H 0.1201610000 0 O0_0 O 0.0981458567 0.6915815532 -0.7283586903 O1 -0.3770620000 2 O1_0 O 0.2077575514 0.6475069749 -0.7028103944 O1 -0.3770620000 2 C5_0 C -0.3413186810 0.1897589012 -0.7342018309 C3 -0.1201610000 2 H4_0 H -0.1517120311 0.4541736647 -0.7421806425 H 0.1201610000 0 H6_0 H -0.5016399830 -0.0628787004 -0.7222858499 H 0.1201610000 0 H5_0 H -0.4286642858 0.1498028214 -0.7460905209 H 0.1201610000 0 H4_1 H -0.3127833447 0.2537325817 -0.6164829545 H 0.1201610000 0 C4_1 C -0.3049491358 0.3539678499 -0.6067358303 C3 -0.0094750000 2 C3_1 C -0.4499845100 0.3033721072 -0.5917588145 C3 -0.3694294000 2 C5_1 C -0.1565524625 0.5249658430 -0.6088755990 C3 -0.1201610000 2 N1_1 N -0.6079201468 0.1251387566 -0.5909501086 N 0.6580224000 2 C2_1 C -0.4454812136 0.4280906193 -0.5783150288 C3 0.4659746000 2 C6_1 C -0.1512306855 0.6491911926 -0.5958660032 C3 -0.1201610000 2 H5_1 H -0.0450644414 0.5627223380 -0.6205223487 H 0.1201610000 0 O0_1 O -0.7439469027 0.0707143475 -0.5777908615 O1 -0.3770620000 2 O1_1 O -0.6128486712 0.0270734909 -0.6033079435 O1 -0.3770620000 2 N0_1 N -0.5856500828 0.3754150045 -0.5637936863 N -0.5066723000 2 C7_1 C -0.2923556146 0.6020879703 -0.5810140158 C3 -0.1393062000 2 H6_1 H -0.0318768761 0.7840036456 -0.5973051328 H 0.1201610000 0 C8_1 C -0.6108615624 0.4620728478 -0.5491325801 C3 0.4517458000 2 H0_1 H -0.6828062988 0.2423822356 -0.5644047267 H 0.3325750000 0 H7_1 H -0.2841300981 0.7032739872 -0.5713461942 H 0.1201610000 0 S0_1 S -0.4629914130 0.6787826840 -0.5441482759 S2 -0.0456008000 3 C9_1 C -0.7643638332 0.3774638055 -0.5356222505 C3 -0.4854364000 2 C11_1 C -0.5928805241 0.6561982247 -0.5240799849 C3 0.0995224000 2 C0_1 C -0.9245427018 0.2041526499 -0.5363231765 C2 0.5043514000 1 C10_1 C -0.7481330360 0.4895999368 -0.5215187462 C3 -0.1193350000 2 C1_1 C -0.5332594389 0.8064218387 -0.5121834948 C4 -0.1639421000 3 N2_1 N -1.0636916668 0.0615185490 -0.5371217024 N -0.4826460000 1 H8_1 H -0.8497833450 0.4460642478 -0.5098545858 H 0.1201610000 0 H1_1 H -0.6341218142 0.7649710737 -0.5002941582 H 0.0677642000 0 H2_1 H -0.6585640113 0.9348406570 -0.5158197890 H 0.0677642000 0 H3_1 H -0.2610282044 0.8376747796 -0.5110551957 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_627 _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 40.3968757878 _cell_length_b 30.6652539489 _cell_length_c 3.8681058495 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0738498824 -0.1675113745 0.4792515342 S2 -0.0456008000 3 C8_0 C -0.0831025279 -0.2221040352 0.5302224509 C3 0.4517458000 2 C11_0 C -0.0343145183 -0.1736575598 0.6506597185 C3 0.0995224000 2 N0_0 N -0.1121709406 -0.2427908123 0.4494695278 N -0.5066723000 2 C9_0 C -0.0562019668 -0.2442050355 0.6794749568 C3 -0.4854364000 2 C1_0 C -0.0114692459 -0.1357639224 0.6824315621 C4 -0.1639421000 3 C10_0 C -0.0288017634 -0.2159901379 0.7457769631 C3 -0.1193350000 2 C2_0 C -0.1411544941 -0.2281748484 0.3071651103 C3 0.4659746000 2 H0_0 H -0.1139094160 -0.2754933234 0.5172084998 H 0.3325750000 0 C0_0 C -0.0573682401 -0.2890391770 0.7579363732 C2 0.5043514000 1 H1_0 H -0.0032914007 -0.1241053857 0.4279145539 H 0.0677642000 0 H2_0 H 0.0106007053 -0.1456789634 0.8277376053 H 0.0677642000 0 H3_0 H -0.0234266871 -0.1083779086 0.8161236187 H 0.0677642000 0 H8_0 H -0.0058514496 -0.2269387721 0.8639533450 H 0.1201610000 0 C3_0 C -0.1693155946 -0.2566570931 0.2921559114 C3 -0.3694294000 2 C7_0 C -0.1454088673 -0.1856263875 0.1733751644 C3 -0.1393062000 2 N2_0 N -0.0591995753 -0.3263414022 0.8209682708 N -0.4826460000 1 N1_0 N -0.1691550692 -0.2994564331 0.4401593788 N 0.6580224000 2 C4_0 C -0.1992145163 -0.2426536493 0.1429251527 C3 -0.0094750000 2 C6_0 C -0.1750368821 -0.1724760523 0.0267200314 C3 -0.1201610000 2 H7_0 H -0.1250363503 -0.1624532923 0.1804863870 H 0.1201610000 0 O0_0 O -0.1421796752 -0.3156754224 0.5474194680 O1 -0.3770620000 2 O1_0 O -0.1958122795 -0.3198545133 0.4664034452 O1 -0.3770620000 2 C5_0 C -0.2021490451 -0.2011717590 0.0082476957 C3 -0.1201610000 2 H4_0 H -0.2196023089 -0.2657984448 0.1368500367 H 0.1201610000 0 H6_0 H -0.1771302914 -0.1395849939 -0.0783940745 H 0.1201610000 0 H5_0 H -0.2251569748 -0.1908796149 -0.1132225309 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_628 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2522702007 _cell_length_b 27.9135609497 _cell_length_c 11.0719747156 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.3230658169 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9220112256 0.2072387558 0.1739161591 S2 -0.0456008000 3 C8_0 C -0.8449317074 0.1631549643 0.2490670504 C3 0.4517458000 2 C11_0 C -0.7690439021 0.1946376251 0.0224482947 C3 0.0995224000 2 N0_0 N -0.9090520658 0.1501727917 0.3767240443 N -0.5066723000 2 C9_0 C -0.7025057953 0.1401237315 0.1582981193 C3 -0.4854364000 2 C1_0 C -0.7704088007 0.2213482510 -0.0936393570 C4 -0.1639421000 3 C10_0 C -0.6614678914 0.1585563266 0.0307197525 C3 -0.1193350000 2 C2_0 C -1.0368915662 0.1688348647 0.4820828668 C3 0.4659746000 2 H0_0 H -0.8505664660 0.1209960851 0.4028091831 H 0.3325750000 0 C0_0 C -0.6155740351 0.1016813378 0.1905946992 C2 0.5043514000 1 H1_0 H -0.7461165302 0.2597338241 -0.0860717977 H 0.0677642000 0 H2_0 H -0.8949234699 0.2171985446 -0.1078758105 H 0.0677642000 0 H3_0 H -0.6688484561 0.2074982956 -0.1801401307 H 0.0677642000 0 H8_0 H -0.5545081429 0.1450545292 -0.0515222781 H 0.1201610000 0 C3_0 C -1.0669603042 0.1492650368 0.6081035719 C3 -0.3694294000 2 C7_0 C -1.1430629201 0.2077068335 0.4750737022 C3 -0.1393062000 2 N2_0 N -0.5454176322 0.0692198649 0.2180273370 N -0.4826460000 1 N1_0 N -0.9752475719 0.1082150554 0.6290064444 N 0.6580224000 2 C4_0 C -1.1884503551 0.1701854051 0.7184545131 C3 -0.0094750000 2 C6_0 C -1.2637454621 0.2274826345 0.5848759121 C3 -0.1201610000 2 H7_0 H -1.1300055207 0.2229845127 0.3817707648 H 0.1201610000 0 O0_0 O -0.8658018066 0.0872882650 0.5328381671 O1 -0.3770620000 2 O1_0 O -1.0054329825 0.0935902252 0.7411938250 O1 -0.3770620000 2 C5_0 C -1.2850346033 0.2093512706 0.7078905133 C3 -0.1201610000 2 H4_0 H -1.2027643225 0.1551676933 0.8123981728 H 0.1201610000 0 H6_0 H -1.3394837376 0.2581525043 0.5745418882 H 0.1201610000 0 H5_0 H -1.3762790353 0.2260455732 0.7940400826 H 0.1201610000 0 O1_1 O -0.6688584333 0.3154499267 0.0708113637 O1 -0.3770620000 2 N1_1 N -0.5478728215 0.3395268068 -0.0047800373 N 0.6580224000 2 O0_1 O -0.4784584178 0.3280330107 -0.1228018328 O1 -0.3770620000 2 C3_1 C -0.4867169634 0.3808942999 0.0427587298 C3 -0.3694294000 2 C2_1 C -0.3526130686 0.4114529677 -0.0385696705 C3 0.4659746000 2 C4_1 C -0.5665994602 0.3908334865 0.1750971378 C3 -0.0094750000 2 N0_1 N -0.2695057152 0.4003784467 -0.1659426626 N -0.5066723000 2 C7_1 C -0.3131805339 0.4527126992 0.0198775174 C3 -0.1393062000 2 C5_1 C -0.5188871089 0.4303411098 0.2295527499 C3 -0.1201610000 2 H4_1 H -0.6678341385 0.3666072120 0.2321081569 H 0.1201610000 0 C8_1 C -0.1386258744 0.4231783127 -0.2608715602 C3 0.4517458000 2 H0_1 H -0.3243241585 0.3707903993 -0.1930117013 H 0.3325750000 0 C6_1 C -0.3936134321 0.4618284547 0.1502044373 C3 -0.1201610000 2 H7_1 H -0.2212689926 0.4789857866 -0.0381246183 H 0.1201610000 0 H5_1 H -0.5801059282 0.4374724839 0.3323616757 H 0.1201610000 0 S0_1 S -0.0120341250 0.4696241456 -0.2409415195 S2 -0.0456008000 3 C9_1 C -0.0839019143 0.4100190753 -0.3915785442 C3 -0.4854364000 2 H6_1 H -0.3626405992 0.4947427655 0.1903048364 H 0.1201610000 0 C11_1 C 0.1133554343 0.4715575583 -0.4040349449 C3 0.0995224000 2 C0_1 C -0.1651587105 0.3735769107 -0.4373787648 C2 0.5043514000 1 C10_1 C 0.0590505518 0.4379071842 -0.4712182019 C3 -0.1193350000 2 C1_1 C 0.2575055784 0.5069087429 -0.4501051082 C4 -0.1639421000 3 N2_1 N -0.2343489435 0.3432363758 -0.4740901253 N -0.4826460000 1 H8_1 H 0.1146761508 0.4333283718 -0.5754028961 H 0.1201610000 0 H1_1 H 0.3686768270 0.4951495848 -0.4247965901 H 0.0677642000 0 H2_1 H 0.3002829776 0.5111123643 -0.5551965128 H 0.0677642000 0 H3_1 H 0.2182116315 0.5423350404 -0.4063714117 H 0.0677642000 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 4.8427765952 _cell_length_b 6.6599048846 _cell_length_c 18.3580584237 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.3698927396 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4510613545 0.2166286887 -0.6793595805 S2 -0.0456008000 3 C8_0 C -0.6828134563 0.4064782121 -0.7025972773 C3 0.4517458000 2 C11_0 C -0.3287565662 0.3384536261 -0.5999657372 C3 0.0995224000 2 N0_0 N -0.8674827746 0.4135071727 -0.7619378826 N -0.5066723000 2 C9_0 C -0.6621933285 0.5605228111 -0.6502775236 C3 -0.4854364000 2 C1_0 C -0.1143970286 0.2426599943 -0.5496998768 C4 -0.1639421000 3 C10_0 C -0.4598032559 0.5187338314 -0.5925367820 C3 -0.1193350000 2 C2_0 C -0.9294560186 0.2803711405 -0.8174328692 C3 0.4659746000 2 H0_0 H -0.9961371202 0.5382013661 -0.7660768346 H 0.3325750000 0 C0_0 C -0.8348981858 0.7306456974 -0.6542337230 C2 0.5043514000 1 H1_0 H 0.0836381048 0.2244684249 -0.5752369473 H 0.0677642000 0 H2_0 H -0.1790616518 0.0923614589 -0.5329454265 H 0.0677642000 0 H3_0 H -0.0809244211 0.3347938978 -0.5004712987 H 0.0677642000 0 H8_0 H -0.4142502506 0.6206326448 -0.5471030569 H 0.1201610000 0 C3_0 C -1.1479592045 0.3249912627 -0.8713108264 C3 -0.3694294000 2 C7_0 C -0.7873133815 0.0973103213 -0.8256618156 C3 -0.1393062000 2 N2_0 N -0.9842437088 0.8691744502 -0.6581122948 N -0.4826460000 1 N1_0 N -1.3123226967 0.5035488723 -0.8691707881 N 0.6580224000 2 C4_0 C -1.2138264335 0.1909247934 -0.9289265459 C3 -0.0094750000 2 C6_0 C -0.8549151217 -0.0322194219 -0.8829080709 C3 -0.1201610000 2 H7_0 H -0.6198929962 0.0547951039 -0.7866944822 H 0.1201610000 0 O0_0 O -1.2681644902 0.6287221933 -0.8177197694 O1 -0.3770620000 2 O1_0 O -1.4994045770 0.5325682735 -0.9178254587 O1 -0.3770620000 2 C5_0 C -1.0695911241 0.0136653478 -0.9350563788 C3 -0.1201610000 2 H4_0 H -1.3820334960 0.2301778676 -0.9681114302 H 0.1201610000 0 H6_0 H -0.7373496953 -0.1710515208 -0.8870442495 H 0.1201610000 0 H5_0 H -1.1242113947 -0.0889354616 -0.9797444269 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_630 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4277556483 _cell_length_b 10.9842419547 _cell_length_c 13.7912144881 _cell_angle_alpha 94.3264918781 _cell_angle_beta 91.2253312010 _cell_angle_gamma 110.1278998661 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0082804675 0.2650034509 0.5611696441 S2 -0.0456008000 3 C8_0 C 0.1430350814 0.2520144357 0.6527041888 C3 0.4517458000 2 C11_0 C -0.1155892416 0.1013484245 0.5560143850 C3 0.0995224000 2 N0_0 N 0.2767409961 0.3508940794 0.6986337117 N -0.5066723000 2 C9_0 C 0.0915047508 0.1231677416 0.6780817586 C3 -0.4854364000 2 C1_0 C -0.2636043647 0.0498800598 0.4846973667 C4 -0.1639421000 3 C10_0 C -0.0552704292 0.0391161542 0.6222136714 C3 -0.1193350000 2 C2_0 C 0.3609892986 0.4743753281 0.6743645717 C3 0.4659746000 2 H0_0 H 0.3350242850 0.3294723694 0.7586009837 H 0.3325750000 0 C0_0 C 0.1782156339 0.0832986247 0.7506832719 C2 0.5043514000 1 H1_0 H -0.3696160630 0.0784472682 0.5101176386 H 0.0677642000 0 H2_0 H -0.3064430951 -0.0566386999 0.4740958685 H 0.0677642000 0 H3_0 H -0.2322451107 0.0874547351 0.4133023589 H 0.0677642000 0 H8_0 H -0.1090611676 -0.0646837653 0.6303514374 H 0.1201610000 0 C3_0 C 0.5009374569 0.5609160067 0.7350155298 C3 -0.3694294000 2 C7_0 C 0.3175462410 0.5233190988 0.5896694504 C3 -0.1393062000 2 N2_0 N 0.2513910673 0.0519426311 0.8116378173 N -0.4826460000 1 N1_0 N 0.5653074436 0.5220445565 0.8197523172 N 0.6580224000 2 C4_0 C 0.5835652496 0.6894851054 0.7123660830 C3 -0.0094750000 2 C6_0 C 0.4007150516 0.6500537896 0.5687646696 C3 -0.1201610000 2 H7_0 H 0.2204587050 0.4600633026 0.5372798218 H 0.1201610000 0 O0_0 O 0.6895604250 0.6012069211 0.8684628955 O1 -0.3770620000 2 O1_0 O 0.4948459205 0.4072431056 0.8438182116 O1 -0.3770620000 2 C5_0 C 0.5326731672 0.7351047214 0.6311397528 C3 -0.1201610000 2 H4_0 H 0.6895562708 0.7505807366 0.7603245291 H 0.1201610000 0 H6_0 H 0.3664997250 0.6825816564 0.5012792250 H 0.1201610000 0 H5_0 H 0.5963408020 0.8351027803 0.6145746263 H 0.1201610000 0 O0_1 O -0.0141068632 0.2488503219 0.3147073602 O1 -0.3770620000 2 N1_1 N 0.0146901355 0.3580827692 0.2843173635 N 0.6580224000 2 O1_1 O 0.1296023170 0.4582292392 0.3249578294 O1 -0.3770620000 2 C3_1 C -0.0845031782 0.3708439266 0.2022815469 C3 -0.3694294000 2 C2_1 C -0.0538713856 0.4919314988 0.1599230669 C3 0.4659746000 2 C4_1 C -0.2146094274 0.2571689958 0.1639412255 C3 -0.0094750000 2 N0_1 N 0.0774468485 0.6003722122 0.1963925832 N -0.5066723000 2 C7_1 C -0.1635821160 0.4910380934 0.0806995640 C3 -0.1393062000 2 C5_1 C -0.3179892196 0.2601946822 0.0857906635 C3 -0.1201610000 2 H4_1 H -0.2297877449 0.1668046938 0.1964055319 H 0.1201610000 0 C8_1 C 0.1368011029 0.7259824277 0.1714668778 C3 0.4517458000 2 H0_1 H 0.1402992875 0.5798890407 0.2551237520 H 0.3325750000 0 C6_1 C -0.2927961763 0.3783351437 0.0448876396 C3 -0.1201610000 2 H7_1 H -0.1475590204 0.5795547407 0.0455091881 H 0.1201610000 0 H5_1 H -0.4163607199 0.1711015357 0.0553614377 H 0.1201610000 0 S0_1 S 0.0468976397 0.7958042525 0.0880084221 S2 -0.0456008000 3 C9_1 C 0.2836951758 0.8198248651 0.2163775113 C3 -0.4854364000 2 H6_1 H -0.3734789292 0.3827987822 -0.0166533429 H 0.1201610000 0 C11_1 C 0.2024189400 0.9490275707 0.1127491807 C3 0.0995224000 2 C0_1 C 0.3779531077 0.7931590629 0.2919539872 C2 0.5043514000 1 C10_1 C 0.3190716806 0.9451121881 0.1817364918 C3 -0.1193350000 2 C1_1 C 0.1961806603 1.0632253910 0.0629373111 C4 -0.1639421000 3 N2_1 N 0.4531624909 0.7707258987 0.3565410187 N -0.4826460000 1 H8_1 H 0.4284185403 1.0290950679 0.2081829298 H 0.1201610000 0 H1_1 H 0.1989201943 1.0482948145 -0.0167041627 H 0.0677642000 0 H2_1 H 0.0823949293 1.0863720247 0.0804989942 H 0.0677642000 0 H3_1 H 0.3060726972 1.1491939090 0.0877566620 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_631 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8902891040 _cell_length_b 14.0683395146 _cell_length_c 21.4848869634 _cell_angle_alpha 90.4058569145 _cell_angle_beta 95.1820471622 _cell_angle_gamma 90.1776545999 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6087524811 0.7934403320 0.3715180772 S2 -0.0456008000 3 C8_0 C 0.5348293563 0.6729486952 0.3629299596 C3 0.4517458000 2 C11_0 C 0.8054037463 0.7812666349 0.4468620734 C3 0.0995224000 2 N0_0 N 0.3630910187 0.6286762759 0.3119690195 N -0.5066723000 2 C9_0 C 0.6652542462 0.6249515500 0.4170204214 C3 -0.4854364000 2 C1_0 C 0.9406727313 0.8669995312 0.4824127766 C4 -0.1639421000 3 C10_0 C 0.8158406618 0.6879022351 0.4644323116 C3 -0.1193350000 2 C2_0 C 0.2475027776 0.6628204318 0.2542208650 C3 0.4659746000 2 H0_0 H 0.2900292296 0.5585287739 0.3172316736 H 0.3325750000 0 C0_0 C 0.6525997891 0.5252948358 0.4230627629 C2 0.5043514000 1 H1_0 H 0.7348799546 0.9182147726 0.4899514517 H 0.0677642000 0 H2_0 H 1.1322621234 0.9050903960 0.4573496943 H 0.0677642000 0 H3_0 H 1.0614316757 0.8457734659 0.5282572656 H 0.0677642000 0 H8_0 H 0.9309770463 0.6626498685 0.5093379292 H 0.1201610000 0 C3_0 C 0.0354185846 0.6045093562 0.2110070241 C3 -0.3694294000 2 C7_0 C 0.3297368803 0.7546480070 0.2334731113 C3 -0.1393062000 2 N2_0 N 0.6455153161 0.4424640297 0.4276249167 N -0.4826460000 1 N1_0 N -0.0841430473 0.5121981446 0.2268922580 N 0.6580224000 2 C4_0 C -0.0768236563 0.6378604276 0.1511186251 C3 -0.0094750000 2 C6_0 C 0.2144700338 0.7861057209 0.1744407766 C3 -0.1201610000 2 H7_0 H 0.4975872023 0.8013687403 0.2631721587 H 0.1201610000 0 O0_0 O -0.3031165400 0.4701427695 0.1903318756 O1 -0.3770620000 2 O1_0 O 0.0298790027 0.4755190374 0.2783331549 O1 -0.3770620000 2 C5_0 C 0.0095709701 0.7278240984 0.1325777308 C3 -0.1201610000 2 H4_0 H -0.2391576857 0.5903752514 0.1209418048 H 0.1201610000 0 H6_0 H 0.2883056954 0.8568483357 0.1601091575 H 0.1201610000 0 H5_0 H -0.0823308507 0.7546736238 0.0866983860 H 0.1201610000 0 O1_1 O 0.0022708685 0.9823374141 0.3537423412 O1 -0.3770620000 2 N1_1 N 0.0521051488 1.0173307073 0.3021476173 N 0.6580224000 2 O0_1 O -0.0581220196 0.9768561473 0.2512520170 O1 -0.3770620000 2 C3_1 C 0.2314224862 1.1062666098 0.3007055353 C3 -0.3694294000 2 C2_1 C 0.2516255073 1.1591339244 0.2444596504 C3 0.4659746000 2 C4_1 C 0.3685147546 1.1434138732 0.3586427854 C3 -0.0094750000 2 N0_1 N 0.1075583560 1.1238420704 0.1881583957 N -0.5066723000 2 C7_1 C 0.4192726848 1.2482422331 0.2503473899 C3 -0.1393062000 2 C5_1 C 0.5218529081 1.2320204225 0.3627887632 C3 -0.1201610000 2 H4_1 H 0.3454066238 1.0999178224 0.3996253257 H 0.1201610000 0 C8_1 C 0.0093296012 1.1703870466 0.1335588307 C3 0.4517458000 2 H0_1 H 0.0170003424 1.0551100434 0.1922843502 H 0.3325750000 0 C6_1 C 0.5483929008 1.2841343004 0.3079523481 C3 -0.1201610000 2 H7_1 H 0.4563381596 1.2901036219 0.2090979826 H 0.1201610000 0 H5_1 H 0.6184804772 1.2626336649 0.4076387142 H 0.1201610000 0 S0_1 S 0.0266327543 1.2916412993 0.1222366551 S2 -0.0456008000 3 C9_1 C -0.1519954808 1.1253933650 0.0801039202 C3 -0.4854364000 2 H6_1 H 0.6761080784 1.3532097154 0.3100810429 H 0.1201610000 0 C11_1 C -0.1833318088 1.2831853214 0.0475334301 C3 0.0995224000 2 C0_1 C -0.2141761484 1.0266247658 0.0774702862 C2 0.5043514000 1 C10_1 C -0.2604571134 1.1907578859 0.0316221428 C3 -0.1193350000 2 C1_1 C -0.2626677243 1.3717336506 0.0112075664 C4 -0.1639421000 3 N2_1 N -0.2661580586 0.9445572585 0.0771668299 N -0.4826460000 1 H8_1 H -0.3954038106 1.1677769606 -0.0125762513 H 0.1201610000 0 H1_1 H -0.0280178550 1.4096051568 0.0002475587 H 0.0677642000 0 H2_1 H -0.4152202857 1.4216172449 0.0371512449 H 0.0677642000 0 H3_1 H -0.4099888321 1.3536673445 -0.0332458538 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_632 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.6837542600 _cell_length_b 38.3860899870 _cell_length_c 8.7120221450 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.2628567357 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9739864578 0.8803371233 0.6118112505 S2 -0.0456008000 3 C8_0 C -0.7997075522 0.8866109930 0.3820820973 C3 0.4517458000 2 C11_0 C -0.8849314463 0.8403651216 0.6213442462 C3 0.0995224000 2 N0_0 N -0.7691669098 0.9155948754 0.2768992533 N -0.5066723000 2 C9_0 C -0.6787802841 0.8579835293 0.3154338237 C3 -0.4854364000 2 C1_0 C -0.9772449213 0.8195188985 0.7944638949 C4 -0.1639421000 3 C10_0 C -0.7290449766 0.8321515499 0.4534794367 C3 -0.1193350000 2 C2_0 C -0.8803659736 0.9430170682 0.2991068084 C3 0.4659746000 2 H0_0 H -0.6442820072 0.9165458976 0.1493172948 H 0.3325750000 0 C0_0 C -0.5227823839 0.8562774394 0.1325186755 C2 0.5043514000 1 H1_0 H -0.8995890923 0.7952624417 0.7675438588 H 0.0677642000 0 H2_0 H -1.1207762626 0.8130984162 0.8434785228 H 0.0677642000 0 H3_0 H -0.9811879426 0.8335909241 0.9065140004 H 0.0677642000 0 H8_0 H -0.6524044078 0.8080634078 0.4287318778 H 0.1201610000 0 C3_0 C -0.8155800321 0.9686557899 0.1557910769 C3 -0.3694294000 2 C7_0 C -1.0614026898 0.9476187916 0.4575161122 C3 -0.1393062000 2 N2_0 N -0.3929941467 0.8557787973 -0.0200231006 N -0.4826460000 1 N1_0 N -0.6353737548 0.9672419010 -0.0126774804 N 0.6580224000 2 C4_0 C -0.9301925132 0.9964126154 0.1740413394 C3 -0.0094750000 2 C6_0 C -1.1715841307 0.9752712235 0.4732742475 C3 -0.1201610000 2 H7_0 H -1.1186078914 0.9289319690 0.5701653103 H 0.1201610000 0 O0_0 O -0.5218904076 0.9438823849 -0.0346340002 O1 -0.3770620000 2 O1_0 O -0.5929054343 0.9892487465 -0.1361759119 O1 -0.3770620000 2 C5_0 C -1.1065877348 0.9998604599 0.3306554451 C3 -0.1201610000 2 H4_0 H -0.8750031618 1.0149166518 0.0611132640 H 0.1201610000 0 H6_0 H -1.3100343695 0.9776564901 0.5988487514 H 0.1201610000 0 H5_0 H -1.1937893272 1.0214384764 0.3420388609 H 0.1201610000 0 H2_1 H -1.2332140463 0.9120643622 1.0312863716 H 0.0677642000 0 C1_1 C -1.2421000292 0.9272370657 1.1429568740 C4 -0.1639421000 3 C11_1 C -1.3338747669 0.9071133249 1.3184388709 C3 0.0995224000 2 H1_1 H -1.1002822908 0.9346056724 1.0965298996 H 0.0677642000 0 H3_1 H -1.3229048022 0.9508586393 1.1645155541 H 0.0677642000 0 S0_1 S -1.2449261430 0.8673555082 1.3306474010 S2 -0.0456008000 3 C10_1 C -1.4893211646 0.9156056606 1.4859758969 C3 -0.1193350000 2 C8_1 C -1.4192518078 0.8615278899 1.5608433003 C3 0.4517458000 2 C9_1 C -1.5400495792 0.8901363326 1.6257454529 C3 -0.4854364000 2 H8_1 H -1.5663108706 0.9395864641 1.5099458328 H 0.1201610000 0 N0_1 N -1.4508273339 0.8326153432 1.6667537347 N -0.5066723000 2 C0_1 C -1.6973362309 0.8917396256 1.8079182099 C2 0.5043514000 1 C2_1 C -1.3397185338 0.8051262872 1.6434119608 C3 0.4659746000 2 H0_1 H -1.5773164213 0.8312802352 1.7923400008 H 0.3325750000 0 N2_1 N -1.8280922966 0.8919446721 1.9599401441 N -0.4826460000 1 C3_1 C -1.4088155268 0.7775906419 1.7775513417 C3 -0.3694294000 2 C7_1 C -1.1542509056 0.8021439309 1.4906927352 C3 -0.1393062000 2 N1_1 N -1.5931246471 0.7772178180 1.9399911226 N 0.6580224000 2 C4_1 C -1.2942171660 0.7495097559 1.7554474386 C3 -0.0094750000 2 C6_1 C -1.0445421773 0.7741376305 1.4714879138 C3 -0.1201610000 2 H7_1 H -1.0931624235 0.8226186687 1.3869694292 H 0.1201610000 0 O0_1 O -1.7027159018 0.8020551861 1.9697440324 O1 -0.3770620000 2 O1_1 O -1.6436358546 0.7522929173 2.0507270480 O1 -0.3770620000 2 C5_1 C -1.1135440431 0.7475868452 1.6047768518 C3 -0.1201610000 2 H4_1 H -1.3522938756 0.7296882369 1.8624612468 H 0.1201610000 0 H6_1 H -0.9027639285 0.7729429325 1.3503485499 H 0.1201610000 0 H5_1 H -1.0249758476 0.7260574886 1.5907551038 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_633 _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 13.5509437148 _cell_length_b 19.3855984270 _cell_length_c 9.0403048596 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6176507681 0.5663314547 0.8043738295 S2 -0.0456008000 3 C8_0 C 0.5900187985 0.5808611737 0.6200325684 C3 0.4517458000 2 C11_0 C 0.5912320753 0.6510019390 0.8543193255 C3 0.0995224000 2 N0_0 N 0.6011860494 0.5356497000 0.5042778801 N -0.5066723000 2 C9_0 C 0.5597677539 0.6494355983 0.6003341934 C3 -0.4854364000 2 C1_0 C 0.6007131534 0.6739204615 1.0108493328 C4 -0.1639421000 3 C10_0 C 0.5614236149 0.6885267570 0.7341630620 C3 -0.1193350000 2 C2_0 C 0.6280727357 0.4675809414 0.5002491981 C3 0.4659746000 2 H0_0 H 0.5944244476 0.5557881662 0.3985745175 H 0.3325750000 0 C0_0 C 0.5332674881 0.6770563157 0.4619729612 C2 0.5043514000 1 H1_0 H 0.5481440367 0.6477231608 1.0839631810 H 0.0677642000 0 H2_0 H 0.5859379966 0.7294305771 1.0169653513 H 0.0677642000 0 H3_0 H 0.6747697712 0.6634575223 1.0550010957 H 0.0677642000 0 H8_0 H 0.5412524064 0.7428319048 0.7412512766 H 0.1201610000 0 C3_0 C 0.6497649638 0.4344534434 0.3618747559 C3 -0.3694294000 2 C7_0 C 0.6355574047 0.4264108084 0.6288029592 C3 -0.1393062000 2 N2_0 N 0.5113933807 0.7008779827 0.3474539565 N -0.4826460000 1 N1_0 N 0.6410375512 0.4688760501 0.2218695307 N 0.6580224000 2 C4_0 C 0.6799259966 0.3651247619 0.3579657328 C3 -0.0094750000 2 C6_0 C 0.6646061915 0.3580880379 0.6218543691 C3 -0.1201610000 2 H7_0 H 0.6152474499 0.4478203234 0.7357014054 H 0.1201610000 0 O0_0 O 0.6132278413 0.5314340047 0.2191705438 O1 -0.3770620000 2 O1_0 O 0.6599841090 0.4370368452 0.1056602861 O1 -0.3770620000 2 C5_0 C 0.6881046069 0.3268705793 0.4861643159 C3 -0.1201610000 2 H4_0 H 0.6957825679 0.3431186231 0.2500317813 H 0.1201610000 0 H6_0 H 0.6664574585 0.3283378338 0.7239250944 H 0.1201610000 0 H5_0 H 0.7111261738 0.2730629795 0.4818665077 H 0.1201610000 0 H7_1 H 0.8638433795 0.6064851763 0.7428118264 H 0.1201610000 0 C7_1 C 0.8430794065 0.6274489185 0.6358012823 C3 -0.1393062000 2 C2_1 C 0.8491947231 0.5858975137 0.5078175104 C3 0.4659746000 2 C6_1 C 0.8155508818 0.6960396432 0.6280076206 C3 -0.1201610000 2 N0_1 N 0.8749953387 0.5175559698 0.5124372152 N -0.5066723000 2 C3_1 C 0.8286450360 0.6190577942 0.3692271451 C3 -0.3694294000 2 C5_1 C 0.7919729963 0.7271240753 0.4922963819 C3 -0.1201610000 2 H6_1 H 0.8132521162 0.7257321266 0.7301998780 H 0.1201610000 0 C8_1 C 0.8905682697 0.4732682533 0.6287802472 C3 0.4517458000 2 H0_1 H 0.8799792430 0.4969046250 0.4069883710 H 0.3325750000 0 N1_1 N 0.8384672149 0.5844596741 0.2295442267 N 0.6580224000 2 C4_1 C 0.7995482901 0.6885854530 0.3644342156 C3 -0.0094750000 2 H5_1 H 0.7695240480 0.7809984795 0.4870816307 H 0.1201610000 0 S0_1 S 0.8676995068 0.4887650772 0.8140601317 S2 -0.0456008000 3 C9_1 C 0.9222685373 0.4049809250 0.6092971276 C3 -0.4854364000 2 O0_1 O 0.8264786789 0.6173509521 0.1126465711 O1 -0.3770620000 2 O1_1 O 0.8601133807 0.5207942796 0.2278929734 O1 -0.3770620000 2 H4_1 H 0.7840296105 0.7107019686 0.2564937322 H 0.1201610000 0 C11_1 C 0.8987824051 0.4050556130 0.8651560935 C3 0.0995224000 2 C0_1 C 0.9454413172 0.3763405626 0.4706216750 C2 0.5043514000 1 C10_1 C 0.9261908385 0.3669706408 0.7444688733 C3 -0.1193350000 2 C1_1 C 0.8939751752 0.3831600960 1.0228031953 C4 -0.1639421000 3 N2_1 N 0.9639748638 0.3513614163 0.3559860554 N -0.4826460000 1 H8_1 H 0.9493677752 0.3132219319 0.7515572297 H 0.1201610000 0 H1_1 H 0.9175735297 0.3292642252 1.0320053945 H 0.0677642000 0 H2_1 H 0.9417460600 0.4142684203 1.0943949574 H 0.0677642000 0 H3_1 H 0.8189692074 0.3883377224 1.0677467265 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_634 _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 20.0594771000 _cell_length_b 3.8761956839 _cell_length_c 15.6569112565 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.9304494462 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2914345235 0.5208987424 -0.3453316330 S2 -0.0456008000 3 C8_0 C -0.3113166747 0.4363659087 -0.2336640588 C3 0.4517458000 2 C11_0 C -0.2083141168 0.3623570135 -0.3606092379 C3 0.0995224000 2 N0_0 N -0.3715006594 0.5091732611 -0.1732063235 N -0.5066723000 2 C9_0 C -0.2548866085 0.2840995484 -0.2098190383 C3 -0.4854364000 2 C1_0 C -0.1603786572 0.3654026848 -0.4497555080 C4 -0.1639421000 3 C10_0 C -0.1969554312 0.2450911098 -0.2829692527 C3 -0.1193350000 2 C2_0 C -0.4313704923 0.6603493207 -0.1816117209 C3 0.4659746000 2 H0_0 H -0.3732093375 0.4548546807 -0.1077733197 H 0.3325750000 0 C0_0 C -0.2568359545 0.1837460617 -0.1228661550 C2 0.5043514000 1 H1_0 H -0.1127727592 0.2292282926 -0.4478702811 H 0.0677642000 0 H2_0 H -0.1470190584 0.6297655532 -0.4731235814 H 0.0677642000 0 H3_0 H -0.1836248583 0.2388715756 -0.4982544920 H 0.0677642000 0 H8_0 H -0.1485212935 0.1321541725 -0.2775390573 H 0.1201610000 0 C3_0 C -0.4850045724 0.7337714050 -0.1046284230 C3 -0.3694294000 2 C7_0 C -0.4440186036 0.7503856369 -0.2636625178 C3 -0.1393062000 2 N2_0 N -0.2597424071 0.1001379050 -0.0501136690 N -0.4826460000 1 N1_0 N -0.4804795359 0.6415289763 -0.0173415788 N 0.6580224000 2 C4_0 C -0.5459591486 0.8965395533 -0.1120113803 C3 -0.0094750000 2 C6_0 C -0.5047149172 0.9083411524 -0.2693827950 C3 -0.1201610000 2 H7_0 H -0.4065212355 0.6901505130 -0.3246069121 H 0.1201610000 0 O0_0 O -0.5290353895 0.7156274959 0.0465050953 O1 -0.3770620000 2 O1_0 O -0.4278157783 0.4833151803 -0.0066640282 O1 -0.3770620000 2 C5_0 C -0.5560836558 0.9848961581 -0.1933205947 C3 -0.1201610000 2 H4_0 H -0.5849172605 0.9490551698 -0.0519138279 H 0.1201610000 0 H6_0 H -0.5119447358 0.9735467001 -0.3342740684 H 0.1201610000 0 H5_0 H -0.6036002718 1.1121745284 -0.1972533761 H 0.1201610000 0 H1_1 H -0.1073563478 0.7313382205 -0.1893630163 H 0.0677642000 0 C1_1 C -0.0648218278 0.6020358360 -0.1695756278 C4 -0.1639421000 3 C11_1 C -0.0128090671 0.4834336163 -0.2491874960 C3 0.0995224000 2 H2_1 H -0.0866293434 0.3841750308 -0.1268029991 H 0.0677642000 0 H3_1 H -0.0422653992 0.7795785528 -0.1297012542 H 0.0677642000 0 S0_1 S 0.0645382656 0.3040764832 -0.2396872599 S2 -0.0456008000 3 C10_1 C -0.0170111050 0.4857582896 -0.3351136791 C3 -0.1193350000 2 C8_1 C 0.0907984713 0.2195700920 -0.3509752600 C3 0.4517458000 2 C9_1 C 0.0413149106 0.3359292720 -0.3942488309 C3 -0.4854364000 2 H8_1 H -0.0605578124 0.5915722947 -0.3562866521 H 0.1201610000 0 N0_1 N 0.1506702077 0.0642610670 -0.3949375304 N -0.5066723000 2 C0_1 C 0.0487999381 0.2945545514 -0.4853893576 C2 0.5043514000 1 C2_1 C 0.2047733398 -0.0729379111 -0.3669894422 C3 0.4659746000 2 H0_1 H 0.1576707807 0.0327809234 -0.4624484240 H 0.3325750000 0 N2_1 N 0.0556582306 0.2524591737 -0.5611398189 N -0.4826460000 1 C3_1 C 0.2612393460 -0.2267176266 -0.4298205773 C3 -0.3694294000 2 C7_1 C 0.2086635330 -0.0744674638 -0.2781125619 C3 -0.1393062000 2 N1_1 N 0.2620235973 -0.2636754674 -0.5212660249 N 0.6580224000 2 C4_1 C 0.3184200669 -0.3577909736 -0.4033539386 C3 -0.0094750000 2 C6_1 C 0.2651278263 -0.2089475106 -0.2533995295 C3 -0.1201610000 2 H7_1 H 0.1669997536 0.0311826253 -0.2269684784 H 0.1201610000 0 O0_1 O 0.2129397400 -0.1405514878 -0.5497751112 O1 -0.3770620000 2 O1_1 O 0.3107206015 -0.4191702563 -0.5712163466 O1 -0.3770620000 2 C5_1 C 0.3209041081 -0.3476020514 -0.3161187214 C3 -0.1201610000 2 H4_1 H 0.3602456230 -0.4702587670 -0.4529617175 H 0.1201610000 0 H6_1 H 0.2654933423 -0.2061652353 -0.1839528920 H 0.1201610000 0 H5_1 H 0.3654929322 -0.4502873501 -0.2966429875 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_635 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.0882114767 _cell_length_b 14.8412575936 _cell_length_c 22.8714630473 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.2496851684 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9211417073 0.2596649543 -0.6198380027 S2 -0.0456008000 3 C8_0 C -0.8609576952 0.1496819986 -0.6056536089 C3 0.4517458000 2 C11_0 C -0.9100202947 0.2937961341 -0.5477073332 C3 0.0995224000 2 N0_0 N -0.8503562664 0.0780880289 -0.6437724571 N -0.5066723000 2 C9_0 C -0.8328396660 0.1408437465 -0.5463496737 C3 -0.4854364000 2 C1_0 C -0.9535959001 0.3889543444 -0.5296956906 C4 -0.1639421000 3 C10_0 C -0.8615592905 0.2232730380 -0.5142026248 C3 -0.1193350000 2 C2_0 C -0.8691554055 0.0725905664 -0.7024904369 C3 0.4659746000 2 H0_0 H -0.8346906002 0.0148666712 -0.6257406030 H 0.3325750000 0 C0_0 C -0.7848089576 0.0578292722 -0.5224080480 C2 0.5043514000 1 H1_0 H -1.1001805560 0.4073547860 -0.5355537293 H 0.0677642000 0 H2_0 H -0.8564640789 0.4370019781 -0.5550729481 H 0.0677642000 0 H3_0 H -0.9386226364 0.3970757878 -0.4828383574 H 0.0677642000 0 H8_0 H -0.8470205424 0.2289927434 -0.4675627890 H 0.1201610000 0 C3_0 C -0.8800084182 -0.0136442549 -0.7302356328 C3 -0.3694294000 2 C7_0 C -0.8772518127 0.1490745220 -0.7388553688 C3 -0.1393062000 2 N2_0 N -0.7453810596 -0.0122030155 -0.5038452185 N -0.4826460000 1 N1_0 N -0.8625891820 -0.0973095795 -0.6998759127 N 0.6580224000 2 C4_0 C -0.9075905216 -0.0202077252 -0.7898208076 C3 -0.0094750000 2 C6_0 C -0.9024935118 0.1412170679 -0.7975655730 C3 -0.1201610000 2 H7_0 H -0.8585296444 0.2161830517 -0.7214677999 H 0.1201610000 0 O0_0 O -0.8300366215 -0.0959563558 -0.6466295482 O1 -0.3770620000 2 O1_0 O -0.8783783167 -0.1694179982 -0.7265387716 O1 -0.3770620000 2 C5_0 C -0.9211318001 0.0562951877 -0.8232897877 C3 -0.1201610000 2 H4_0 H -0.9150131471 -0.0873642458 -0.8083545729 H 0.1201610000 0 H6_0 H -0.9064164999 0.2026775005 -0.8233388362 H 0.1201610000 0 H5_0 H -0.9425463142 0.0505702424 -0.8694127559 H 0.1201610000 0 H6_1 H -1.3901605432 0.2436356219 -0.6498137570 H 0.1201610000 0 C6_1 C -1.3809777234 0.1726310600 -0.6620827817 C3 -0.1201610000 2 C5_1 C -1.3520831073 0.1073996469 -0.6196869310 C3 -0.1201610000 2 C7_1 C -1.4000690698 0.1480193027 -0.7193569290 C3 -0.1393062000 2 C4_1 C -1.3443113941 0.0176475714 -0.6354830442 C3 -0.0094750000 2 H5_1 H -1.3363880468 0.1257185260 -0.5745620927 H 0.1201610000 0 C2_1 C -1.3914303730 0.0569714072 -0.7373378155 C3 0.4659746000 2 H7_1 H -1.4266169674 0.2006027647 -0.7503183233 H 0.1201610000 0 C3_1 C -1.3637278544 -0.0087827130 -0.6933911247 C3 -0.3694294000 2 H4_1 H -1.3232213226 -0.0341098089 -0.6034112750 H 0.1201610000 0 N0_1 N -1.4101575171 0.0304289573 -0.7938090948 N -0.5066723000 2 N1_1 N -1.3506134553 -0.1035388940 -0.7057199579 N 0.6580224000 2 C8_1 C -1.4186593896 0.0799658483 -0.8439066392 C3 0.4517458000 2 H0_1 H -1.4170263295 -0.0390434109 -0.7971213261 H 0.3325750000 0 O0_1 O -1.3879653215 -0.1324732255 -0.7552244650 O1 -0.3770620000 2 O1_1 O -1.3023268104 -0.1557633691 -0.6678026483 O1 -0.3770620000 2 S0_1 S -1.3553567792 0.1916809670 -0.8548158221 S2 -0.0456008000 3 C9_1 C -1.4754753712 0.0438180218 -0.8955414736 C3 -0.4854364000 2 C11_1 C -1.4093764803 0.1919885080 -0.9267164381 C3 0.0995224000 2 C0_1 C -1.5365364950 -0.0458218709 -0.8996679314 C2 0.5043514000 1 C10_1 C -1.4701767124 0.1088016670 -0.9419458208 C3 -0.1193350000 2 C1_1 C -1.3908391354 0.2762488126 -0.9624499314 C4 -0.1639421000 3 N2_1 N -1.5878705050 -0.1204698861 -0.9035650381 N -0.4826460000 1 H8_1 H -1.5109769584 0.0944203237 -0.9851234724 H 0.1201610000 0 H1_1 H -1.4907086888 0.3284095136 -0.9433188906 H 0.0677642000 0 H2_1 H -1.4209436046 0.2609813937 -1.0072004478 H 0.0677642000 0 H3_1 H -1.2479651165 0.3058308802 -0.9655433788 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 7.6172149032 _cell_length_b 41.4820795062 _cell_length_c 8.4289717726 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.0144119391 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0531396920 0.1665530109 0.3875890027 S2 -0.0456008000 3 C8_0 C -0.0308146297 0.1422325524 0.2135637607 C3 0.4517458000 2 C11_0 C 0.0118997550 0.2010657050 0.2576310481 C3 0.0995224000 2 N0_0 N -0.0668824205 0.1097830003 0.2183451678 N -0.5066723000 2 C9_0 C 0.0199251622 0.1608651044 0.0605498848 C3 -0.4854364000 2 C1_0 C 0.0281140215 0.2326788187 0.3343415958 C4 -0.1639421000 3 C10_0 C 0.0448867345 0.1941562728 0.0881871365 C3 -0.1193350000 2 C2_0 C -0.0895534739 0.0867344600 0.3423371183 C3 0.4659746000 2 H0_0 H -0.0756493638 0.0997745735 0.1093167071 H 0.3325750000 0 C0_0 C 0.0321958018 0.1477657192 -0.0980768552 C2 0.5043514000 1 H1_0 H 0.1667990375 0.2343474961 0.3451524089 H 0.0677642000 0 H2_0 H -0.0912909632 0.2360193929 0.4668892186 H 0.0677642000 0 H3_0 H 0.0227309145 0.2522782850 0.2492065612 H 0.0677642000 0 H8_0 H 0.0851963618 0.2122200695 -0.0152345266 H 0.1201610000 0 C3_0 C -0.1401656715 0.0543481078 0.3194593515 C3 -0.3694294000 2 C7_0 C -0.0615064311 0.0930764329 0.4942261228 C3 -0.1393062000 2 N2_0 N 0.0375227495 0.1365691411 -0.2277593154 N -0.4826460000 1 N1_0 N -0.1625042844 0.0442329352 0.1667311566 N 0.6580224000 2 C4_0 C -0.1672731197 0.0306204315 0.4473564768 C3 -0.0094750000 2 C6_0 C -0.0852636011 0.0692560660 0.6167636774 C3 -0.1201610000 2 H7_0 H -0.0157811833 0.1168022212 0.5164918433 H 0.1201610000 0 O0_0 O -0.1224867060 0.0638479838 0.0400555787 O1 -0.3770620000 2 O1_0 O -0.2202587956 0.0163688093 0.1605212659 O1 -0.3770620000 2 C5_0 C -0.1406782880 0.0378506069 0.5951902654 C3 -0.1201610000 2 H4_0 H -0.2069472109 0.0065176517 0.4237966735 H 0.1201610000 0 H6_0 H -0.0595594377 0.0751750816 0.7307400823 H 0.1201610000 0 H5_0 H -0.1603576081 0.0194027722 0.6933411624 H 0.1201610000 0 O1_1 O -0.4832303386 0.1301595111 0.6875243592 O1 -0.3770620000 2 N1_1 N -0.5418295014 0.1011606996 0.7155012159 N 0.6580224000 2 O0_1 O -0.5720035571 0.0854768998 0.6041435497 O1 -0.3770620000 2 C3_1 C -0.5710608230 0.0860910904 0.8788865118 C3 -0.3694294000 2 C2_1 C -0.5411138561 0.1026629035 1.0144579430 C3 0.4659746000 2 C4_1 C -0.6293528224 0.0536376278 0.8998185424 C3 -0.0094750000 2 N0_1 N -0.4894628820 0.1346327109 0.9955673926 N -0.5066723000 2 C7_1 C -0.5670800113 0.0844651462 1.1649479357 C3 -0.1393062000 2 C5_1 C -0.6554692996 0.0367156215 1.0497103836 C3 -0.1201610000 2 H4_1 H -0.6522388264 0.0421871627 0.7944414459 H 0.1201610000 0 C8_1 C -0.4884747319 0.1567883177 1.1158461960 C3 0.4517458000 2 H0_1 H -0.4622899821 0.1430103877 0.8712186140 H 0.3325750000 0 C6_1 C -0.6220115388 0.0523625419 1.1815384070 C3 -0.1201610000 2 H7_1 H -0.5397087054 0.0953492881 1.2694084940 H 0.1201610000 0 H5_1 H -0.6994628331 0.0115362585 1.0614320103 H 0.1201610000 0 S0_1 S -0.5698125014 0.1506235239 1.3396356179 S2 -0.0456008000 3 C9_1 C -0.4302504344 0.1890275986 1.0730667325 C3 -0.4854364000 2 H6_1 H -0.6384506327 0.0393315667 1.2995878602 H 0.1201610000 0 C11_1 C -0.5347987611 0.1907470755 1.3780683771 C3 0.0995224000 2 C0_1 C -0.3543887525 0.2015944923 0.9010511954 C2 0.5043514000 1 C10_1 C -0.4581858621 0.2079256671 1.2241167078 C3 -0.1193350000 2 C1_1 C -0.5891564938 0.2024714514 1.5606236446 C4 -0.1639421000 3 N2_1 N -0.2905856095 0.2127193313 0.7588935833 N -0.4826460000 1 H8_1 H -0.4198604856 0.2333644069 1.2172160907 H 0.1201610000 0 H1_1 H -0.5587661054 0.2283860613 1.5566528038 H 0.0677642000 0 H2_1 H -0.7452556121 0.1985298176 1.6461963545 H 0.0677642000 0 H3_1 H -0.5062242943 0.1902713989 1.6214878287 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_637 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.5093151940 _cell_length_b 8.3553007298 _cell_length_c 13.9883734395 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.3708236310 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8484135676 0.3001695678 -0.9395291101 S2 -0.0456008000 3 C8_0 C -0.8076853013 0.1240411720 -0.9108991286 C3 0.4517458000 2 C11_0 C -0.9164232354 0.2013320745 -0.9922746680 C3 0.0995224000 2 N0_0 N -0.7466765095 0.1061595702 -0.8653336850 N -0.5066723000 2 C9_0 C -0.8465066667 -0.0077122757 -0.9414613790 C3 -0.4854364000 2 C1_0 C -0.9740575407 0.2940877450 -1.0335804110 C4 -0.1639421000 3 C10_0 C -0.9078957598 0.0389922506 -0.9879780770 C3 -0.1193350000 2 C2_0 C -0.6982481157 0.2133515156 -0.8384708979 C3 0.4659746000 2 H0_0 H -0.7313056394 -0.0103762429 -0.8508975171 H 0.3325750000 0 C0_0 C -0.8253741800 -0.1666721340 -0.9260579324 C2 0.5043514000 1 H1_0 H -0.9593302843 0.4021066632 -1.0710682959 H 0.0677642000 0 H2_0 H -1.0057592705 0.3322403234 -0.9776839603 H 0.0677642000 0 H3_0 H -1.0031178765 0.2199772835 -1.0856402947 H 0.0677642000 0 H8_0 H -0.9437034164 -0.0461464618 -1.0186053085 H 0.1201610000 0 C3_0 C -0.6350886563 0.1564304306 -0.8019974056 C3 -0.3694294000 2 C7_0 C -0.7065048147 0.3808502535 -0.8460436166 C3 -0.1393062000 2 N2_0 N -0.8061572713 -0.2972092826 -0.9117198753 N -0.4826460000 1 N1_0 N -0.6206721483 -0.0100443153 -0.7884281340 N 0.6580224000 2 C4_0 C -0.5840560628 0.2646225233 -0.7770446628 C3 -0.0094750000 2 C6_0 C -0.6560238371 0.4850516632 -0.8191992345 C3 -0.1201610000 2 H7_0 H -0.7530198745 0.4321750400 -0.8731420653 H 0.1201610000 0 O0_0 O -0.6658469154 -0.1123325849 -0.8052884544 O1 -0.3770620000 2 O1_0 O -0.5641464350 -0.0526549686 -0.7601218310 O1 -0.3770620000 2 C5_0 C -0.5941663307 0.4275869840 -0.7847229596 C3 -0.1201610000 2 H4_0 H -0.5368385755 0.2164262034 -0.7507320156 H 0.1201610000 0 H6_0 H -0.6647026462 0.6135606161 -0.8247320566 H 0.1201610000 0 H5_0 H -0.5546020328 0.5097759836 -0.7630562845 H 0.1201610000 0 H6_1 H -0.8353813840 0.3868730053 -1.1748210481 H 0.1201610000 0 C6_1 C -0.8440584230 0.5153821777 -1.1803554625 C3 -0.1201610000 2 C5_1 C -0.9059042731 0.5728548988 -1.2148842274 C3 -0.1201610000 2 C7_1 C -0.7935861940 0.6195773295 -1.1534602832 C3 -0.1393062000 2 C4_1 C -0.9160129980 0.7358190128 -1.2225600352 C3 -0.0094750000 2 H5_1 H -0.9454582676 0.4906733597 -1.2366049374 H 0.1201610000 0 C2_1 C -0.8018426266 0.7870762561 -1.1610132481 C3 0.4659746000 2 H7_1 H -0.7470830929 0.5682400972 -1.1263184890 H 0.1201610000 0 C3_1 C -0.8649905767 0.8440038919 -1.1975352670 C3 -0.3694294000 2 H4_1 H -0.9632188767 0.7840151482 -1.2489267455 H 0.1201610000 0 N0_1 N -0.7534335412 0.8942572464 -1.1340915747 N -0.5066723000 2 N1_1 N -0.8794023273 1.0104949530 -1.2110953553 N 0.6580224000 2 C8_1 C -0.6924088042 0.8763455371 -1.0885749876 C3 0.4517458000 2 H0_1 H -0.7688035193 1.0107955655 -1.1485154021 H 0.3325750000 0 O0_1 O -0.9359175067 1.0531178602 -1.2394445935 O1 -0.3770620000 2 O1_1 O -0.8342320991 1.1127756512 -1.1941832968 O1 -0.3770620000 2 S0_1 S -0.6516746290 0.7001895320 -1.0600434889 S2 -0.0456008000 3 C9_1 C -0.6535717674 1.0080700791 -1.0580010216 C3 -0.4854364000 2 C11_1 C -0.5836360379 0.7989735606 -1.0073484143 C3 0.0995224000 2 C0_1 C -0.6747121583 1.1670325780 -1.0733655496 C2 0.5043514000 1 C10_1 C -0.5921561573 0.9613189753 -1.0115803333 C3 -0.1193350000 2 C1_1 C -0.5259848131 0.7061362373 -0.9661885105 C4 -0.1639421000 3 N2_1 N -0.6939400745 1.2975636505 -1.0876952201 N -0.4826460000 1 H8_1 H -0.5563184125 1.0464215307 -0.9809912454 H 0.1201610000 0 H1_1 H -0.4967578897 0.7803421866 -0.9143778620 H 0.0677642000 0 H2_1 H -0.5406910866 0.5983386706 -0.9284578412 H 0.0677642000 0 H3_1 H -0.4944500379 0.6676045213 -1.0222046724 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_638 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4960311513 _cell_length_b 8.3759231718 _cell_length_c 8.8588835828 _cell_angle_alpha 102.4942812388 _cell_angle_beta 92.2681313038 _cell_angle_gamma 101.3602101031 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4953529445 0.8401274312 0.2310784955 S2 -0.0456008000 3 C8_0 C 0.4028051366 0.6326054803 0.1640665831 C3 0.4517458000 2 C11_0 C 0.6161650264 0.7993112322 0.3745223315 C3 0.0995224000 2 N0_0 N 0.2871876464 0.5654379734 0.0426100616 N -0.5066723000 2 C9_0 C 0.4667383285 0.5342671808 0.2508508945 C3 -0.4854364000 2 C1_0 C 0.7356219050 0.9394440480 0.4769106295 C4 -0.1639421000 3 C10_0 C 0.5870608631 0.6315579145 0.3703224522 C3 -0.1193350000 2 C2_0 C 0.2049936555 0.6375173585 -0.0511942620 C3 0.4659746000 2 H0_0 H 0.2526385819 0.4358851775 0.0113378097 H 0.3325750000 0 C0_0 C 0.4183581223 0.3585766262 0.2168215133 C2 0.5043514000 1 H1_0 H 0.7097443380 1.0619373461 0.4738223289 H 0.0677642000 0 H2_0 H 0.8578399036 0.9391686084 0.4404856006 H 0.0677642000 0 H3_0 H 0.7349082376 0.9272612806 0.5978454573 H 0.0677642000 0 H8_0 H 0.6497599881 0.5768051309 0.4488947359 H 0.1201610000 0 C3_0 C 0.0950016589 0.5337865437 -0.1779112733 C3 -0.3694294000 2 C7_0 C 0.2208094890 0.8121987214 -0.0295240747 C3 -0.1393062000 2 N2_0 N 0.3769094934 0.2125078920 0.1843629064 N -0.4826460000 1 N1_0 N 0.0638773250 0.3547679619 -0.2105094126 N 0.6580224000 2 C4_0 C 0.0106862829 0.6052478961 -0.2765187973 C3 -0.0094750000 2 C6_0 C 0.1350966463 0.8795916124 -0.1267598887 C3 -0.1201610000 2 H7_0 H 0.2987342647 0.8983853396 0.0663446008 H 0.1201610000 0 O0_0 O 0.1311853578 0.2834470138 -0.1213718302 O1 -0.3770620000 2 O1_0 O -0.0289939144 0.2717510717 -0.3253846232 O1 -0.3770620000 2 C5_0 C 0.0302196505 0.7765475680 -0.2520687373 C3 -0.1201610000 2 H4_0 H -0.0707596268 0.5204588919 -0.3706704398 H 0.1201610000 0 H6_0 H 0.1488515600 1.0149480842 -0.1045312332 H 0.1201610000 0 H5_0 H -0.0362383086 0.8310485260 -0.3278737951 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_639 _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 7.7838816623 _cell_length_b 14.9556360523 _cell_length_c 20.7030554696 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.2442193102 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2098441679 -0.3175548516 0.8090163339 S2 -0.0456008000 3 C8_0 C -1.2659669814 -0.2073675216 0.8279170501 C3 0.4517458000 2 C11_0 C -1.2448419987 -0.3493695163 0.8912726633 C3 0.0995224000 2 N0_0 N -1.2810071229 -0.1407814738 0.7838429912 N -0.5066723000 2 C9_0 C -1.3041306180 -0.1956787526 0.8966589085 C3 -0.4854364000 2 C1_0 C -1.2195590237 -0.4443312762 0.9091740843 C4 -0.1639421000 3 C10_0 C -1.2929498174 -0.2772331440 0.9314957320 C3 -0.1193350000 2 C2_0 C -1.2351770011 -0.1375481223 0.7163531161 C3 0.4659746000 2 H0_0 H -1.3396678288 -0.0817134015 0.8029845411 H 0.3325750000 0 C0_0 C -1.3453637856 -0.1129154750 0.9285484185 C2 0.5043514000 1 H1_0 H -1.3028284412 -0.4596230712 0.9574222860 H 0.0677642000 0 H2_0 H -1.0828111312 -0.4582699276 0.9122597749 H 0.0677642000 0 H3_0 H -1.2551690157 -0.4904909472 0.8729033467 H 0.0677642000 0 H8_0 H -1.3191925117 -0.2809821359 0.9850449898 H 0.1201610000 0 C3_0 C -1.2779000093 -0.0606909672 0.6810378992 C3 -0.3694294000 2 C7_0 C -1.1436785462 -0.2074059230 0.6780060863 C3 -0.1393062000 2 N2_0 N -1.3778664382 -0.0449444599 0.9565286177 N -0.4826460000 1 N1_0 N -1.3708229184 0.0149271804 0.7135632100 N 0.6580224000 2 C4_0 C -1.2289402959 -0.0558840725 0.6119481391 C3 -0.0094750000 2 C6_0 C -1.0981639795 -0.2016335493 0.6098988424 C3 -0.1201610000 2 H7_0 H -1.1025022996 -0.2662543506 0.7017415685 H 0.1201610000 0 O0_0 O -1.4170913209 0.0147304742 0.7760479216 O1 -0.3770620000 2 O1_0 O -1.4054011583 0.0792746077 0.6802895229 O1 -0.3770620000 2 C5_0 C -1.1397390746 -0.1257140938 0.5763224282 C3 -0.1201610000 2 H4_0 H -1.2616108474 0.0042863157 0.5875435547 H 0.1201610000 0 H6_0 H -1.0273957583 -0.2574842592 0.5827935209 H 0.1201610000 0 H5_0 H -1.1014520149 -0.1211276452 0.5228534631 H 0.1201610000 0 N1_1 N -1.5820952463 -0.4144318535 0.7955798689 N 0.6580224000 2 O0_1 O -1.5378777085 -0.4139665595 0.7330217821 O1 -0.3770620000 2 O1_1 O -1.5462511523 -0.4791303879 0.8284077462 O1 -0.3770620000 2 C3_1 C -1.6728938258 -0.3389172848 0.8287326428 C3 -0.3694294000 2 C2_1 C -1.7170353057 -0.2615607587 0.7943378679 C3 0.4659746000 2 C4_1 C -1.7165163534 -0.3435313121 0.8979173956 C3 -0.0094750000 2 N0_1 N -1.6738265401 -0.2580734268 0.7268965051 N -0.5066723000 2 C7_1 C -1.8059951833 -0.1916176075 0.8334456361 C3 -0.1393062000 2 C5_1 C -1.8000292645 -0.2730629549 0.9343675900 C3 -0.1201610000 2 H4_1 H -1.6843895554 -0.4047803104 0.9211498170 H 0.1201610000 0 C8_1 C -1.6849488096 -0.1906228682 0.6831338285 C3 0.4517458000 2 H0_1 H -1.6153998061 -0.3171051251 0.7074242122 H 0.3325750000 0 C6_1 C -1.8453757833 -0.1971119095 0.9016282033 C3 -0.1201610000 2 H7_1 H -1.8491755942 -0.1328953935 0.8101136375 H 0.1201610000 0 H5_1 H -1.8317094981 -0.2765639900 0.9879536926 H 0.1201610000 0 S0_1 S -1.7466984155 -0.0811466156 0.7017532278 S2 -0.0456008000 3 C9_1 C -1.6379551763 -0.2015933196 0.6144323451 C3 -0.4854364000 2 H6_1 H -1.9152478326 -0.1422929495 0.9303138843 H 0.1201610000 0 C11_1 C -1.7014405052 -0.0485412731 0.6194900068 C3 0.0995224000 2 C0_1 C -1.5975566167 -0.2848779548 0.5833333617 C2 0.5043514000 1 C10_1 C -1.6444187242 -0.1197649530 0.5793899495 C3 -0.1193350000 2 C1_1 C -1.7282745041 0.0457624621 0.6007264242 C4 -0.1639421000 3 N2_1 N -1.5684692538 -0.3535790527 0.5560354603 N -0.4826460000 1 H8_1 H -1.6046831428 -0.1140929601 0.5260843046 H 0.1201610000 0 H1_1 H -1.8633291360 0.0572966788 0.5944134399 H 0.0677642000 0 H2_1 H -1.6388202045 0.0606898429 0.5537171179 H 0.0677642000 0 H3_1 H -1.7018799185 0.0929052696 0.6380847303 H 0.0677642000 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 15.1599943968 _cell_length_b 3.9078879504 _cell_length_c 39.7611363923 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7632174594 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1044942647 0.2513551699 0.1426013047 S2 -0.0456008000 3 C8_0 C -0.2111266644 0.3836012645 0.1345778035 C3 0.4517458000 2 C11_0 C -0.1301810203 0.1228133824 0.1833540357 C3 0.0995224000 2 N0_0 N -0.2426703145 0.5285945820 0.1055767980 N -0.5066723000 2 C9_0 C -0.2647456000 0.3284278911 0.1629318991 C3 -0.4854364000 2 C1_0 C -0.0602138601 -0.0132628184 0.2058825921 C4 -0.1639421000 3 C10_0 C -0.2176361037 0.1763416889 0.1901157707 C3 -0.1193350000 2 C2_0 C -0.2027205715 0.6066427688 0.0756056689 C3 0.4659746000 2 H0_0 H -0.3083613334 0.6033168784 0.1057298429 H 0.3325750000 0 C0_0 C -0.3528838649 0.4418335137 0.1648666298 C2 0.5043514000 1 H1_0 H -0.0904578080 -0.1418081142 0.2275784146 H 0.0677642000 0 H2_0 H -0.0180012410 0.1942189492 0.2153826386 H 0.0677642000 0 H3_0 H -0.0166473743 -0.1959409850 0.1930797311 H 0.0677642000 0 H8_0 H -0.2483639504 0.1098758149 0.2139808437 H 0.1201610000 0 C3_0 C -0.2519877828 0.7725780035 0.0494933814 C3 -0.3694294000 2 C7_0 C -0.1134357451 0.5316750512 0.0684064370 C3 -0.1393062000 2 N2_0 N -0.4248244066 0.5502695361 0.1666816730 N -0.4826460000 1 N1_0 N -0.3419707475 0.8778609405 0.0536844947 N 0.6580224000 2 C4_0 C -0.2126681053 0.8479957380 0.0183188173 C3 -0.0094750000 2 C6_0 C -0.0760205821 0.6126230772 0.0376650281 C3 -0.1201610000 2 H7_0 H -0.0717191863 0.4052615361 0.0867741944 H 0.1201610000 0 O0_0 O -0.3789192486 1.0380363368 0.0305162504 O1 -0.3770620000 2 O1_0 O -0.3821229961 0.8099418467 0.0809147648 O1 -0.3770620000 2 C5_0 C -0.1252958091 0.7701146632 0.0121359244 C3 -0.1201610000 2 H4_0 H -0.2535945314 0.9720151031 -0.0004540310 H 0.1201610000 0 H6_0 H -0.0066365559 0.5515321417 0.0338272695 H 0.1201610000 0 H5_0 H -0.0955780024 0.8329858016 -0.0120943094 H 0.1201610000 0 N2_1 N 0.0721531715 0.0468946541 0.0827620605 N -0.4826460000 1 C0_1 C 0.1441220054 -0.0616491829 0.0840707539 C2 0.5043514000 1 C9_1 C 0.2323317608 -0.1743485432 0.0853044517 C3 -0.4854364000 2 C8_1 C 0.2871787836 -0.1136105408 0.1130175673 C3 0.4517458000 2 C10_1 C 0.2782750225 -0.3304327902 0.0578936160 C3 -0.1193350000 2 S0_1 S 0.3935173782 -0.2463883092 0.1041781903 S2 -0.0456008000 3 N0_1 N 0.2572262671 0.0408938033 0.1418737332 N -0.5066723000 2 C11_1 C 0.3660373601 -0.3827211964 0.0639243922 C3 0.0995224000 2 H8_1 H 0.2462591589 -0.4037372858 0.0345533499 H 0.1201610000 0 C2_1 C 0.2985044973 0.1195489924 0.1714326407 C3 0.4659746000 2 H0_1 H 0.1923521395 0.1255577938 0.1418798210 H 0.3325750000 0 C1_1 C 0.4352271431 -0.5232823431 0.0411120767 C4 -0.1639421000 3 C3_1 C 0.2519597673 0.3031200653 0.1972729675 C3 -0.3694294000 2 C7_1 C 0.3864249540 0.0252656779 0.1785244960 C3 -0.1393062000 2 H1_1 H 0.4044080411 -0.6608974974 0.0201793022 H 0.0677642000 0 H2_1 H 0.4760526618 -0.3169365104 0.0304717725 H 0.0677642000 0 H3_1 H 0.4800194692 -0.6995727255 0.0540341368 H 0.0677642000 0 N1_1 N 0.1625632944 0.4163837602 0.1935842442 N 0.6580224000 2 C4_1 C 0.2934387033 0.3865363344 0.2276986185 C3 -0.0094750000 2 C6_1 C 0.4253034720 0.1056408000 0.2088851370 C3 -0.1201610000 2 H7_1 H 0.4255756514 -0.1202369685 0.1605759220 H 0.1201610000 0 O0_1 O 0.1271650184 0.5821072844 0.2168132879 O1 -0.3770620000 2 O1_1 O 0.1212147577 0.3480789881 0.1667555537 O1 -0.3770620000 2 C5_1 C 0.3794205588 0.2893020805 0.2337826541 C3 -0.1201610000 2 H4_1 H 0.2553932044 0.5326058404 0.2459433402 H 0.1201610000 0 H6_1 H 0.4929539921 0.0211657474 0.2127968756 H 0.1201610000 0 H5_1 H 0.4106316922 0.3580864558 0.2574712255 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_641 _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 3.9446592155 _cell_length_b 7.1864960600 _cell_length_c 83.6743488088 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7557375706 0.2398333312 0.5790324307 S2 -0.0456008000 3 C8_0 C 0.9151711884 0.4564251606 0.5741656106 C3 0.4517458000 2 C11_0 C 0.8719503182 0.2622006968 0.5989911193 C3 0.0995224000 2 N0_0 N 0.9032898821 0.5437614826 0.5596229637 N -0.5066723000 2 C9_0 C 1.0625203326 0.5403465440 0.5876350506 C3 -0.4854364000 2 C1_0 C 0.7900147132 0.1153904400 0.6109596509 C4 -0.1639421000 3 C10_0 C 1.0333715155 0.4278460123 0.6015987439 C3 -0.1193350000 2 C2_0 C 0.7706106759 0.4921821494 0.5451644080 C3 0.4659746000 2 H0_0 H 1.0055367159 0.6768012558 0.5590768695 H 0.3325750000 0 C0_0 C 1.2234935276 0.7148462279 0.5870739406 C2 0.5043514000 1 H1_0 H 0.9259379163 -0.0150619409 0.6085091836 H 0.0677642000 0 H2_0 H 0.5187493902 0.0818670786 0.6108317958 H 0.0677642000 0 H3_0 H 0.8578033400 0.1652151645 0.6229492803 H 0.0677642000 0 H8_0 H 1.1308031785 0.4695875169 0.6132066807 H 0.1201610000 0 C3_0 C 0.7877781382 0.6180083704 0.5318558933 C3 -0.3694294000 2 C7_0 C 0.6139965311 0.3182465729 0.5423937067 C3 -0.1393062000 2 N2_0 N 1.3611434089 0.8591239418 0.5863851695 N -0.4826460000 1 N1_0 N 0.9504217915 0.7960545130 0.5327812713 N 0.6580224000 2 C4_0 C 0.6504520371 0.5686761030 0.5169478102 C3 -0.0094750000 2 C6_0 C 0.4792536707 0.2726689015 0.5276180784 C3 -0.1201610000 2 H7_0 H 0.5973636569 0.2160302387 0.5519417999 H 0.1201610000 0 O0_0 O 1.0793134758 0.8496464855 0.5458964896 O1 -0.3770620000 2 O1_0 O 0.9665653993 0.8952904608 0.5205670389 O1 -0.3770620000 2 C5_0 C 0.4957671485 0.3982841165 0.5147724010 C3 -0.1201610000 2 H4_0 H 0.6687996845 0.6680128985 0.5071971656 H 0.1201610000 0 H6_0 H 0.3565252090 0.1378804478 0.5261166555 H 0.1201610000 0 H5_0 H 0.3876988635 0.3632274691 0.5031893633 H 0.1201610000 0 H3_1 H 0.5548882467 0.6656855046 0.6252593887 H 0.0677642000 0 C1_1 C 0.6200274685 0.6149042349 0.6372517487 C4 -0.1639421000 3 C11_1 C 0.5344034843 0.7604254486 0.6492789863 C3 0.0995224000 2 H1_1 H 0.4841864628 0.4839983128 0.6395419492 H 0.0677642000 0 H2_1 H 0.8913908065 0.5817185655 0.6375040572 H 0.0677642000 0 S0_1 S 0.6418179025 0.7348960920 0.6693139068 S2 -0.0456008000 3 C10_1 C 0.3750482349 0.9267384884 0.6467051794 C3 -0.1193350000 2 C8_1 C 0.4799795142 0.9506367506 0.6742916532 C3 0.4517458000 2 C9_1 C 0.3399713911 1.0370916003 0.6607673952 C3 -0.4854364000 2 H8_1 H 0.2830910017 0.9704803483 0.6350523820 H 0.1201610000 0 N0_1 N 0.4808632770 1.0340579124 0.6890164613 N -0.5066723000 2 C0_1 C 0.1797767074 1.2118338206 0.6613247858 C2 0.5043514000 1 C2_1 C 0.6016690878 0.9779988381 0.7035882187 C3 0.4659746000 2 H0_1 H 0.3724512289 1.1654798671 0.6897331981 H 0.3325750000 0 N2_1 N 0.0430184348 1.3563990385 0.6619526466 N -0.4826460000 1 C3_1 C 0.5674950364 1.0980101068 0.7172158412 C3 -0.3694294000 2 C7_1 C 0.7623026048 0.8047532541 0.7061620347 C3 -0.1393062000 2 N1_1 N 0.4088094051 1.2772694167 0.7163676129 N 0.6580224000 2 C4_1 C 0.6842662288 1.0415721079 0.7323374939 C3 -0.0094750000 2 C6_1 C 0.8796387378 0.7530395010 0.7211128699 C3 -0.1201610000 2 H7_1 H 0.7961228604 0.7078189533 0.6963146739 H 0.1201610000 0 O0_1 O 0.2830904138 1.3328469552 0.7032412001 O1 -0.3770620000 2 O1_1 O 0.3946454757 1.3757595352 0.7286298493 O1 -0.3770620000 2 C5_1 C 0.8398916627 0.8711657313 0.7343544930 C3 -0.1201610000 2 H4_1 H 0.6445731493 1.1354723054 0.7423526267 H 0.1201610000 0 H6_1 H 1.0056845513 0.6189709397 0.7224587199 H 0.1201610000 0 H5_1 H 0.9272290538 0.8298860480 0.7461664625 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_642 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.0036887579 _cell_length_b 7.5737235154 _cell_length_c 45.4829529061 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.8293836516 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2692082413 1.1186981176 0.6813623223 S2 -0.0456008000 3 C8_0 C -0.1461222826 1.1075267139 0.6808210967 C3 0.4517458000 2 C11_0 C -0.2820532759 1.2014578466 0.7171498140 C3 0.0995224000 2 N0_0 N -0.0837714492 1.0430183468 0.6584775581 N -0.5066723000 2 C9_0 C -0.1164254236 1.1681836714 0.7077472665 C3 -0.4854364000 2 C1_0 C -0.3797468130 1.2424160315 0.7313733141 C4 -0.1639421000 3 C10_0 C -0.1949546425 1.2196769506 0.7282463866 C3 -0.1193350000 2 C2_0 C -0.0953113346 1.0064687007 0.6295172499 C3 0.4659746000 2 H0_0 H -0.0158691771 1.0079457653 0.6637450937 H 0.3325750000 0 C0_0 C -0.0186672466 1.1892512947 0.7119931075 C2 0.5043514000 1 H1_0 H -0.4228217781 1.1217622164 0.7353752487 H 0.0677642000 0 H2_0 H -0.4189931989 1.3315491221 0.7176684151 H 0.0677642000 0 H3_0 H -0.3737230419 1.3089487346 0.7525691761 H 0.0677642000 0 H8_0 H -0.1851294854 1.2681449082 0.7502944406 H 0.1201610000 0 C3_0 C -0.0211968430 0.9166103520 0.6115352223 C3 -0.3694294000 2 C7_0 C -0.1781525701 1.0543206342 0.6158346247 C3 -0.1393062000 2 N2_0 N 0.0632693098 1.2104651096 0.7142456972 N -0.4826460000 1 N1_0 N 0.0625803403 0.8475824549 0.6233227991 N 0.6580224000 2 C4_0 C -0.0289423966 0.8879522633 0.5812991682 C3 -0.0094750000 2 C6_0 C -0.1859126083 1.0191720391 0.5862789640 C3 -0.1201610000 2 H7_0 H -0.2368171682 1.1239901888 0.6281286408 H 0.1201610000 0 O0_0 O 0.1185944560 0.7520383515 0.6076142020 O1 -0.3770620000 2 O1_0 O 0.0778591713 0.8835766275 0.6497703554 O1 -0.3770620000 2 C5_0 C -0.1107696646 0.9380541158 0.5686632523 C3 -0.1201610000 2 H4_0 H 0.0313838744 0.8267702623 0.5683837497 H 0.1201610000 0 H6_0 H -0.2512669778 1.0595322867 0.5768049744 H 0.1201610000 0 H5_0 H -0.1161758129 0.9172267928 0.5451821851 H 0.1201610000 0 H4_1 H -0.2878005357 0.7145192133 0.6802552978 H 0.1201610000 0 C4_1 C -0.2271434360 0.6532701093 0.6675048303 C3 -0.0094750000 2 C3_1 C -0.2340535763 0.6238317894 0.6372501583 C3 -0.3694294000 2 C5_1 C -0.1456903432 0.6037293763 0.6803988931 C3 -0.1201610000 2 N1_1 N -0.3174024495 0.6924717100 0.6251829812 N 0.6580224000 2 C2_1 C -0.1595285068 0.5335786770 0.6195026480 C3 0.4659746000 2 C6_1 C -0.0700723851 0.5224077739 0.6630114669 C3 -0.1201610000 2 H5_1 H -0.1409235467 0.6257332411 0.7038773810 H 0.1201610000 0 O0_1 O -0.3320379644 0.6552855737 0.5987239972 O1 -0.3770620000 2 O1_1 O -0.3736751038 0.7888929090 0.6406501988 O1 -0.3770620000 2 N0_1 N -0.1703142732 0.4961289163 0.5905361677 N -0.5066723000 2 C7_1 C -0.0770691832 0.4863792598 0.6334437027 C3 -0.1393062000 2 H6_1 H -0.0049463082 0.4826555064 0.6726778790 H 0.1201610000 0 C8_1 C -0.1074403249 0.4301703510 0.5684556832 C3 0.4517458000 2 H0_1 H -0.2380281518 0.5310070329 0.5850555282 H 0.3325750000 0 H7_1 H -0.0180457957 0.4166150098 0.6213459354 H 0.1201610000 0 S0_1 S 0.0154922275 0.4188152937 0.5683168667 S2 -0.0456008000 3 C9_1 C -0.1361093143 0.3686717368 0.5414506909 C3 -0.4854364000 2 C11_1 C 0.0296491558 0.3353389364 0.5326143607 C3 0.0995224000 2 C0_1 C -0.2334806899 0.3548543308 0.5362935720 C2 0.5043514000 1 C10_1 C -0.0569988072 0.3161823642 0.5212740487 C3 -0.1193350000 2 C1_1 C 0.1277340106 0.2940120396 0.5187443390 C4 -0.1639421000 3 N2_1 N -0.3153284952 0.3430881041 0.5330038163 N -0.4826460000 1 H8_1 H -0.0662643077 0.2650990600 0.4993381304 H 0.1201610000 0 H1_1 H 0.1571720459 0.1749236584 0.5283996779 H 0.0677642000 0 H2_1 H 0.1778493812 0.4038497593 0.5211123800 H 0.0677642000 0 H3_1 H 0.1244582094 0.2705494200 0.4950485021 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_643 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5382446038 _cell_length_b 10.8836696806 _cell_length_c 14.5103630882 _cell_angle_alpha 100.7855050007 _cell_angle_beta 78.6371345694 _cell_angle_gamma 72.1266232165 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4022107966 0.8557142152 0.4190225599 S2 -0.0456008000 3 C8_0 C 0.3791571910 0.7409833799 0.3277425027 C3 0.4517458000 2 C11_0 C 0.2681195067 0.9922929517 0.3919099786 C3 0.0995224000 2 N0_0 N 0.4513123371 0.6040582073 0.3052090160 N -0.5066723000 2 C9_0 C 0.2677927082 0.8081543922 0.2789555079 C3 -0.4854364000 2 C1_0 C 0.2425407310 1.1310771473 0.4452124084 C4 -0.1639421000 3 C10_0 C 0.2053428287 0.9503012747 0.3170740290 C3 -0.1193350000 2 C2_0 C 0.5577155599 0.5200803780 0.3446100902 C3 0.4659746000 2 H0_0 H 0.4134665595 0.5506216155 0.2524615654 H 0.3325750000 0 C0_0 C 0.2275193902 0.7420695333 0.1988077891 C2 0.5043514000 1 H1_0 H 0.1419496133 1.2035996677 0.4258555004 H 0.0677642000 0 H2_0 H 0.3600008261 1.1535130931 0.4242458078 H 0.0677642000 0 H3_0 H 0.2066535191 1.1463646352 0.5246387520 H 0.0677642000 0 H8_0 H 0.1151842529 1.0179327424 0.2892981326 H 0.1201610000 0 C3_0 C 0.5889597743 0.3790996977 0.3186960322 C3 -0.3694294000 2 C7_0 C 0.6393342997 0.5648558620 0.4126210666 C3 -0.1393062000 2 N2_0 N 0.1967642374 0.6878513489 0.1306727629 N -0.4826460000 1 N1_0 N 0.5112155578 0.3211738804 0.2524712950 N 0.6580224000 2 C4_0 C 0.6930564542 0.2916724091 0.3606633233 C3 -0.0094750000 2 C6_0 C 0.7409434682 0.4775880748 0.4535662566 C3 -0.1201610000 2 H7_0 H 0.6241515817 0.6700251619 0.4328472233 H 0.1201610000 0 O0_0 O 0.5178055066 0.2036343087 0.2458185566 O1 -0.3770620000 2 O1_0 O 0.4359548068 0.3906332125 0.2021828860 O1 -0.3770620000 2 C5_0 C 0.7682927026 0.3401173600 0.4278982694 C3 -0.1201610000 2 H4_0 H 0.7118988821 0.1856802442 0.3390697500 H 0.1201610000 0 H6_0 H 0.8009772779 0.5162742999 0.5061426385 H 0.1201610000 0 H5_0 H 0.8478664309 0.2722983667 0.4607634764 H 0.1201610000 0 C0_1 C 0.7644130414 0.8852873803 0.2579291568 C2 0.5043514000 1 N2_1 N 0.8043843248 0.9385871940 0.3224640904 N -0.4826460000 1 C9_1 C 0.7137979490 0.8215088225 0.1813963783 C3 -0.4854364000 2 C8_1 C 0.7661218709 0.6817556941 0.1467623984 C3 0.4517458000 2 C10_1 C 0.5982449882 0.8914184447 0.1336288995 C3 -0.1193350000 2 S0_1 S 0.6718201376 0.6414216653 0.0561696082 S2 -0.0456008000 3 N0_1 N 0.8728268547 0.5946269679 0.1839299074 N -0.5066723000 2 C11_1 C 0.5627152617 0.8083888234 0.0642682620 C3 0.0995224000 2 H8_1 H 0.5430201821 1.0000757919 0.1522930957 H 0.1201610000 0 C2_1 C 0.9353915396 0.4579109961 0.1625279778 C3 0.4659746000 2 H0_1 H 0.9178201574 0.6365850134 0.2384758290 H 0.3325750000 0 C1_1 C 0.4484642343 0.8437343358 0.0004599248 C4 -0.1639421000 3 C3_1 C 1.0348409246 0.3921687847 0.2200617578 C3 -0.3694294000 2 C7_1 C 0.9067922109 0.3745696451 0.0852637767 C3 -0.1393062000 2 H1_1 H 0.5196195364 0.8097550367 -0.0769538398 H 0.0677642000 0 H2_1 H 0.3506927787 0.7972483664 0.0085573923 H 0.0677642000 0 H3_1 H 0.3842150283 0.9527008862 0.0198561154 H 0.0677642000 0 N1_1 N 1.0703185598 0.4639581590 0.3019527923 N 0.6580224000 2 C4_1 C 1.0992421982 0.2518165080 0.1996988580 C3 -0.0094750000 2 C6_1 C 0.9704612634 0.2366073999 0.0670938581 C3 -0.1201610000 2 H7_1 H 0.8374683165 0.4166911632 0.0364480256 H 0.1201610000 0 O0_1 O 1.1416422865 0.4005444952 0.3546796968 O1 -0.3770620000 2 O1_1 O 1.0275771656 0.5899686943 0.3200836804 O1 -0.3770620000 2 C5_1 C 1.0665514811 0.1738258289 0.1245392091 C3 -0.1201610000 2 H4_1 H 1.1763441106 0.2078696662 0.2447226399 H 0.1201610000 0 H6_1 H 0.9467841768 0.1773762174 0.0055759984 H 0.1201610000 0 H5_1 H 1.1158566442 0.0651939819 0.1098157206 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_644 _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 3.9642557909 _cell_length_b 7.2236442310 _cell_length_c 82.6507007728 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5834509935 0.7751081663 0.0790844850 S2 -0.0456008000 3 C8_0 C 0.7409094973 0.5585585513 0.0744766267 C3 0.4517458000 2 C11_0 C 0.7062337348 0.7586653475 0.0992291694 C3 0.0995224000 2 N0_0 N 0.7243208419 0.4677032914 0.0599478201 N -0.5066723000 2 C9_0 C 0.8926256596 0.4789409033 0.0881695804 C3 -0.4854364000 2 C1_0 C 0.6261155147 0.9092497136 0.1109190057 C4 -0.1639421000 3 C10_0 C 0.8682552937 0.5946136776 0.1021182001 C3 -0.1193350000 2 C2_0 C 0.5875727786 0.5152957077 0.0453107023 C3 0.4659746000 2 H0_0 H 0.8253542719 0.3351056496 0.0595972899 H 0.3325750000 0 C0_0 C 1.0551898111 0.3060132515 0.0876056805 C2 0.5043514000 1 H1_0 H 0.3521645835 0.9268123773 0.1121422157 H 0.0677642000 0 H2_0 H 0.7281834547 1.0427992066 0.1069108736 H 0.0677642000 0 H3_0 H 0.7300707560 0.8743306739 0.1228133007 H 0.0677642000 0 H8_0 H 0.9706929559 0.5574694972 0.1138925346 H 0.1201610000 0 C3_0 C 0.6001580957 0.3867970041 0.0320660037 C3 -0.3694294000 2 C7_0 C 0.4310421288 0.6876951841 0.0422919364 C3 -0.1393062000 2 N2_0 N 1.1931487897 0.1628924333 0.0866767926 N -0.4826460000 1 N1_0 N 0.7623624140 0.2098281775 0.0332115749 N 0.6580224000 2 C4_0 C 0.4587656553 0.4322616139 0.0169896817 C3 -0.0094750000 2 C6_0 C 0.2920252404 0.7294291620 0.0273584622 C3 -0.1201610000 2 H7_0 H 0.4179536416 0.7918185729 0.0517697966 H 0.1201610000 0 O0_0 O 0.8939473075 0.1596246607 0.0464978575 O1 -0.3770620000 2 O1_0 O 0.7753045895 0.1083597051 0.0210055627 O1 -0.3770620000 2 C5_0 C 0.3042307568 0.6012761091 0.0145792047 C3 -0.1201610000 2 H4_0 H 0.4738430467 0.3310562689 0.0072907352 H 0.1201610000 0 H6_0 H 0.1697801219 0.8633100157 0.0256943613 H 0.1201610000 0 H5_0 H 0.1932280857 0.6333160465 0.0028657124 H 0.1201610000 0 H4_1 H 0.4991613074 0.4899722052 0.1320808218 H 0.1201610000 0 C4_1 C 0.4718296640 0.3889335247 0.1417464982 C3 -0.0094750000 2 C3_1 C 0.6081029909 0.4332058520 0.1569713976 C3 -0.3694294000 2 C5_1 C 0.3089113731 0.2224786299 0.1392819717 C3 -0.1201610000 2 N1_1 N 0.7864325424 0.6052813821 0.1581310935 N 0.6580224000 2 C2_1 C 0.5781235959 0.3072413311 0.1703280705 C3 0.4659746000 2 C6_1 C 0.2856070045 0.0951302957 0.1521021973 C3 -0.1201610000 2 H5_1 H 0.2017937014 0.1902371254 0.1274872068 H 0.1201610000 0 O0_1 O 0.8972994037 0.6596157274 0.1717259062 O1 -0.3770620000 2 O1_1 O 0.8350056893 0.6979209297 0.1456024046 O1 -0.3770620000 2 N0_1 N 0.7061173401 0.3556311628 0.1851141314 N -0.5066723000 2 C7_1 C 0.4166591139 0.1364076829 0.1672091820 C3 -0.1393062000 2 H6_1 H 0.1605907052 -0.0378277367 0.1503278908 H 0.1201610000 0 C8_1 C 0.7149803587 0.2666514016 0.1997455209 C3 0.4517458000 2 H0_1 H 0.8092924445 0.4878447971 0.1847833663 H 0.3325750000 0 H7_1 H 0.3926705502 0.0336247960 0.1767582135 H 0.1201610000 0 S0_1 S 0.5547903795 0.0508423770 0.2044570491 S2 -0.0456008000 3 C9_1 C 0.8606186749 0.3485221962 0.2134808852 C3 -0.4854364000 2 C11_1 C 0.6687215531 0.0709122308 0.2247142348 C3 0.0995224000 2 C0_1 C 1.0211073296 0.5221304968 0.2130253537 C2 0.5043514000 1 C10_1 C 0.8300645513 0.2351373969 0.2275156054 C3 -0.1193350000 2 C1_1 C 0.5851060901 -0.0759101529 0.2367246851 C4 -0.1639421000 3 N2_1 N 1.1575107248 0.6658483018 0.2123340638 N -0.4826460000 1 H8_1 H 0.9261065975 0.2751795668 0.2393233099 H 0.1201610000 0 H1_1 H 0.7198132113 -0.2057422812 0.2342001118 H 0.0677642000 0 H2_1 H 0.3150539945 -0.1088062413 0.2365150026 H 0.0677642000 0 H3_1 H 0.6516639407 -0.0272439957 0.2489012307 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_645 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8857065764 _cell_length_b 7.2429632188 _cell_length_c 41.9214277157 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.2961783350 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0506374769 0.8133449824 -0.5879403180 S2 -0.0456008000 3 C8_0 C -0.0959302027 1.0293537177 -0.5980628836 C3 0.4517458000 2 C11_0 C -0.0827404250 0.8414534957 -0.5478365641 C3 0.0995224000 2 N0_0 N -0.0750134017 1.1101402290 -0.6276848777 N -0.5066723000 2 C9_0 C -0.2492937987 1.1185835669 -0.5710174496 C3 -0.4854364000 2 C1_0 C -0.0280741875 0.6932450310 -0.5240339378 C4 -0.1639421000 3 C10_0 C -0.2364365114 1.0097560307 -0.5427707368 C3 -0.1193350000 2 C2_0 C 0.0591938002 1.0504208491 -0.6569072533 C3 0.4659746000 2 H0_0 H -0.1802342211 1.2413558510 -0.6292895265 H 0.3325750000 0 C0_0 C -0.4074762079 1.2928622715 -0.5723346530 C2 0.5043514000 1 H1_0 H -0.1360309964 0.7366030186 -0.5003651392 H 0.0677642000 0 H2_0 H 0.2468114407 0.6622826257 -0.5223824826 H 0.0677642000 0 H3_0 H -0.1527339479 0.5639353910 -0.5306087906 H 0.0677642000 0 H8_0 H -0.3392093262 1.0568510604 -0.5194531842 H 0.1201610000 0 C3_0 C 0.0388280986 1.1665121856 -0.6844950131 C3 -0.3694294000 2 C7_0 C 0.2210832928 0.8770661344 -0.6618102097 C3 -0.1393062000 2 N2_0 N -0.5445877203 1.4364598664 -0.5737425658 N -0.4826460000 1 N1_0 N -0.1189932326 1.3456014527 -0.6830519191 N 0.6580224000 2 C4_0 C 0.1684973301 1.1060734308 -0.7148051323 C3 -0.0094750000 2 C6_0 C 0.3512484852 0.8213534637 -0.6917985029 C3 -0.1201610000 2 H7_0 H 0.2461608183 0.7833383287 -0.6418363814 H 0.1201610000 0 O0_0 O -0.1215474515 1.4403926928 -0.7078878196 O1 -0.3770620000 2 O1_0 O -0.2558235644 1.4046933466 -0.6566905402 O1 -0.3770620000 2 C5_0 C 0.3241230682 0.9355017244 -0.7186070854 C3 -0.1201610000 2 H4_0 H 0.1385835861 1.1969646913 -0.7350789136 H 0.1201610000 0 H6_0 H 0.4776408865 0.6872987973 -0.6943051261 H 0.1201610000 0 H5_0 H 0.4214657828 0.8912079470 -0.7422924654 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 13.8770812027 _cell_length_b 9.0231073257 _cell_length_c 37.9375576424 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.1517700075 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7046484044 0.0933264329 -0.5293362355 S2 -0.0456008000 3 C8_0 C -0.6027916447 0.1902689909 -0.5172678466 C3 0.4517458000 2 C11_0 C -0.7122112002 0.1851022345 -0.5694986566 C3 0.0995224000 2 N0_0 N -0.5516951613 0.1739025192 -0.4868405488 N -0.5066723000 2 C9_0 C -0.5765430045 0.2918578222 -0.5437609664 C3 -0.4854364000 2 C1_0 C -0.7897203377 0.1483711830 -0.5947695968 C4 -0.1639421000 3 C10_0 C -0.6397523956 0.2870663137 -0.5731090842 C3 -0.1193350000 2 C2_0 C -0.5669793446 0.0880556191 -0.4575493966 C3 0.4659746000 2 H0_0 H -0.4914892196 0.2408102003 -0.4841716534 H 0.3325750000 0 C0_0 C -0.4952558268 0.3847660178 -0.5413632730 C2 0.5043514000 1 H1_0 H -0.7843956733 0.2227062231 -0.6176018254 H 0.0677642000 0 H2_0 H -0.8614948471 0.1590928001 -0.5825192494 H 0.0677642000 0 H3_0 H -0.7838944860 0.0329607053 -0.6039251937 H 0.0677642000 0 H8_0 H -0.6321662674 0.3577155503 -0.5962209222 H 0.1201610000 0 C3_0 C -0.5006346670 0.0934589075 -0.4288234376 C3 -0.3694294000 2 C7_0 C -0.6468644983 -0.0081897225 -0.4534360562 C3 -0.1393062000 2 N2_0 N -0.4270183200 0.4603829452 -0.5390758869 N -0.4826460000 1 N1_0 N -0.4171519942 0.1869189101 -0.4291043686 N 0.6580224000 2 C4_0 C -0.5163456129 0.0070988367 -0.3983757492 C3 -0.0094750000 2 C6_0 C -0.6616350180 -0.0903803895 -0.4230566328 C3 -0.1201610000 2 H7_0 H -0.6997815222 -0.0173011679 -0.4741482303 H 0.1201610000 0 O0_0 O -0.3625523418 0.1854923397 -0.4031402226 O1 -0.3770620000 2 O1_0 O -0.4000319921 0.2697654050 -0.4553864492 O1 -0.3770620000 2 C5_0 C -0.5964959529 -0.0826113360 -0.3951144222 C3 -0.1201610000 2 H4_0 H -0.4632991096 0.0140718165 -0.3776279341 H 0.1201610000 0 H6_0 H -0.7252815348 -0.1610412999 -0.4210905640 H 0.1201610000 0 H5_0 H -0.6089455008 -0.1451392389 -0.3709442096 H 0.1201610000 0 H3_1 H -0.6982379717 0.0672639134 -0.6580634287 H 0.0677642000 0 C1_1 C -0.6673587372 0.0570651594 -0.6846792121 C4 -0.1639421000 3 C11_1 C -0.6710699038 -0.1003870923 -0.6961788368 C3 0.0995224000 2 H1_1 H -0.7077084406 0.1309416392 -0.7020201788 H 0.0677642000 0 H2_1 H -0.5929189746 0.0987032172 -0.6846080907 H 0.0677642000 0 S0_1 S -0.6297956841 -0.1515094752 -0.7378674609 S2 -0.0456008000 3 C10_1 C -0.7023963380 -0.2216152704 -0.6776511988 C3 -0.1193350000 2 C8_1 C -0.6531261211 -0.3375043760 -0.7305681465 C3 0.4517458000 2 C9_1 C -0.6931431947 -0.3573523857 -0.6967285148 C3 -0.4854364000 2 H8_1 H -0.7294820983 -0.2158304464 -0.6506607916 H 0.1201610000 0 N0_1 N -0.6310465282 -0.4530813520 -0.7528150903 N -0.5066723000 2 C0_1 C -0.7178766002 -0.4957893010 -0.6820494552 C2 0.5043514000 1 C2_1 C -0.5923987570 -0.4552658664 -0.7862745275 C3 0.4659746000 2 H0_1 H -0.6393071520 -0.5592252025 -0.7428347345 H 0.3325750000 0 N2_1 N -0.7379423524 -0.6089367205 -0.6687092656 N -0.4826460000 1 C3_1 C -0.5654909097 -0.5928178179 -0.8026794172 C3 -0.3694294000 2 C7_1 C -0.5783928143 -0.3254937379 -0.8065312245 C3 -0.1393062000 2 N1_1 N -0.5817167571 -0.7337844485 -0.7861464202 N 0.6580224000 2 C4_1 C -0.5228745914 -0.5947436582 -0.8365513497 C3 -0.0094750000 2 C6_1 C -0.5376024396 -0.3303950733 -0.8399560485 C3 -0.1201610000 2 H7_1 H -0.6029520780 -0.2189994346 -0.7965370299 H 0.1201610000 0 O0_1 O -0.5640948373 -0.8497629204 -0.8028909852 O1 -0.3770620000 2 O1_1 O -0.6147343093 -0.7380725611 -0.7548187181 O1 -0.3770620000 2 C5_1 C -0.5081619786 -0.4650782095 -0.8551441124 C3 -0.1201610000 2 H4_1 H -0.5013285274 -0.7012801495 -0.8474278286 H 0.1201610000 0 H6_1 H -0.5293188099 -0.2272679403 -0.8545518988 H 0.1201610000 0 H5_1 H -0.4748322440 -0.4672015379 -0.8812926670 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 16.5349304229 _cell_length_b 4.7235767681 _cell_length_c 15.1543874002 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.5577325026 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8255945647 0.8420469295 -0.8529661607 S2 -0.0456008000 3 C8_0 C -0.7985401664 1.0293491772 -0.9507721645 C3 0.4517458000 2 C11_0 C -0.9074280948 0.6764993542 -0.8917263611 C3 0.0995224000 2 N0_0 N -0.7350997672 1.2160446663 -0.9712184191 N -0.5066723000 2 C9_0 C -0.8523121121 0.9624965851 -1.0114893062 C3 -0.4854364000 2 C1_0 C -0.9599472850 0.4721544639 -0.8337664537 C4 -0.1639421000 3 C10_0 C -0.9134972350 0.7631390854 -0.9767268243 C3 -0.1193350000 2 C2_0 C -0.6816522133 1.3365480311 -0.9210075035 C3 0.4659746000 2 H0_0 H -0.7268135563 1.2995801513 -1.0353160464 H 0.3325750000 0 C0_0 C -0.8473255470 1.0881834406 -1.0963082204 C2 0.5043514000 1 H1_0 H -0.9380448474 0.4428215321 -0.7695739467 H 0.0677642000 0 H2_0 H -0.9590934736 0.2627495731 -0.8656361536 H 0.0677642000 0 H3_0 H -1.0238077929 0.5446903883 -0.8213454951 H 0.0677642000 0 H8_0 H -0.9602470381 0.6900808589 -1.0147735852 H 0.1201610000 0 C3_0 C -0.6250210952 1.5490723036 -0.9595206518 C3 -0.3694294000 2 C7_0 C -0.6801694251 1.2678106916 -0.8306546641 C3 -0.1393062000 2 N2_0 N -0.8438952181 1.1968749760 -1.1662638207 N -0.4826460000 1 N1_0 N -0.6228828164 1.6497433398 -1.0492200637 N 0.6580224000 2 C4_0 C -0.5708930393 1.6787066462 -0.9084636709 C3 -0.0094750000 2 C6_0 C -0.6269505384 1.4003439504 -0.7814067634 C3 -0.1201610000 2 H7_0 H -0.7227672281 1.1132467658 -0.7972496124 H 0.1201610000 0 O0_0 O -0.6698239175 1.5389726220 -1.0988089426 O1 -0.3770620000 2 O1_0 O -0.5755670036 1.8461486941 -1.0771128922 O1 -0.3770620000 2 C5_0 C -0.5715153139 1.6059163562 -0.8201036331 C3 -0.1201610000 2 H4_0 H -0.5294391086 1.8398436456 -0.9399497493 H 0.1201610000 0 H6_0 H -0.6290273140 1.3441655763 -0.7113829003 H 0.1201610000 0 H5_0 H -0.5304630686 1.7104072552 -0.7804694998 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_648 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2393320428 _cell_length_b 21.8595576199 _cell_length_c 14.2895858300 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.7707077682 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3595223235 0.8728847406 0.9780871508 S2 -0.0456008000 3 C8_0 C 0.1387664871 0.8569499765 0.9353846761 C3 0.4517458000 2 C11_0 C 0.4172193838 0.7965696549 1.0058843798 C3 0.0995224000 2 N0_0 N 0.0036949713 0.8979180073 0.9018778103 N -0.5066723000 2 C9_0 C 0.1123888083 0.7938843996 0.9420417335 C3 -0.4854364000 2 C1_0 C 0.6052403283 0.7790135693 1.0515895523 C4 -0.1639421000 3 C10_0 C 0.2720542842 0.7603024010 0.9820188932 C3 -0.1193350000 2 C2_0 C 0.0007002872 0.9594201845 0.8832715717 C3 0.4659746000 2 H0_0 H -0.1194129464 0.8821543610 0.8942652848 H 0.3325750000 0 C0_0 C -0.0568461419 0.7687029819 0.9077767525 C2 0.5043514000 1 H1_0 H 0.6161895899 0.7290208915 1.0531160629 H 0.0677642000 0 H2_0 H 0.6655324683 0.7954160260 1.1298900434 H 0.0677642000 0 H3_0 H 0.6806715102 0.7970408559 1.0084423669 H 0.0677642000 0 H8_0 H 0.2766384461 0.7108898436 0.9917317480 H 0.1201610000 0 C3_0 C -0.1558616659 0.9939684802 0.8657627837 C3 -0.3694294000 2 C7_0 C 0.1474155055 0.9918012417 0.8804855462 C3 -0.1393062000 2 N2_0 N -0.2006881268 0.7502750583 0.8767032207 N -0.4826460000 1 N1_0 N -0.3119884865 0.9670186425 0.8706333323 N 0.6580224000 2 C4_0 C -0.1603810448 1.0571120446 0.8470160557 C3 -0.0094750000 2 C6_0 C 0.1407291235 1.0543173627 0.8638534084 C3 -0.1201610000 2 H7_0 H 0.2680463071 0.9677612316 0.8897091702 H 0.1201610000 0 O0_0 O -0.3175967955 0.9097508288 0.8823519359 O1 -0.3770620000 2 O1_0 O -0.4375254831 1.0006123995 0.8646177479 O1 -0.3770620000 2 C5_0 C -0.0132543487 1.0875760093 0.8472381736 C3 -0.1201610000 2 H4_0 H -0.2829511268 1.0809088528 0.8332329488 H 0.1201610000 0 H6_0 H 0.2575307714 1.0771262785 0.8625023630 H 0.1201610000 0 H5_0 H -0.0180144930 1.1366201379 0.8334774601 H 0.1201610000 0 H3_1 H 0.3583557499 0.8054976597 1.1849246911 H 0.0677642000 0 C1_1 C 0.3456076107 0.7819609653 1.2500152383 C4 -0.1639421000 3 C11_1 C 0.2338439484 0.7262745970 1.2179143020 C3 0.0995224000 2 H1_1 H 0.2865169527 0.8138613575 1.2876125655 H 0.0677642000 0 H2_1 H 0.4783806941 0.7709793891 1.3022346890 H 0.0677642000 0 S0_1 S 0.3219416515 0.6579844428 1.1957297235 S2 -0.0456008000 3 C10_1 C 0.0605720639 0.7194178792 1.2020717563 C3 -0.1193350000 2 C8_1 C 0.1260587743 0.6194610175 1.1648099967 C3 0.4517458000 2 C9_1 C -0.0033117493 0.6590000166 1.1721507763 C3 -0.4854364000 2 H8_1 H -0.0199953647 0.7557610818 1.2138697568 H 0.1201610000 0 N0_1 N 0.0945382428 0.5587139093 1.1419477916 N -0.5066723000 2 C0_1 C -0.1720648847 0.6378879518 1.1581023783 C2 0.5043514000 1 C2_1 C 0.1973306529 0.5129299711 1.1283317936 C3 0.4659746000 2 H0_1 H -0.0269781181 0.5420446167 1.1357769467 H 0.3325750000 0 N2_1 N -0.3101577634 0.6181707828 1.1471784232 N -0.4826460000 1 C3_1 C 0.1360777293 0.4507917663 1.1149366436 C3 -0.3694294000 2 C7_1 C 0.3641190436 0.5237789774 1.1255711435 C3 -0.1393062000 2 N1_1 N -0.0337934022 0.4339752983 1.1119125968 N 0.6580224000 2 C4_1 C 0.2416393810 0.4032525556 1.1027188198 C3 -0.0094750000 2 C6_1 C 0.4647474433 0.4765064010 1.1120001952 C3 -0.1201610000 2 H7_1 H 0.4166423914 0.5699140166 1.1320641764 H 0.1201610000 0 O0_1 O -0.1358508584 0.4755629714 1.1192533773 O1 -0.3770620000 2 O1_1 O -0.0794355787 0.3791658937 1.1018982608 O1 -0.3770620000 2 C5_1 C 0.4049186987 0.4157871834 1.1013812390 C3 -0.1201610000 2 H4_1 H 0.1907183132 0.3568122091 1.0940087674 H 0.1201610000 0 H6_1 H 0.5921561791 0.4867867879 1.1092828987 H 0.1201610000 0 H5_1 H 0.4853212151 0.3791550490 1.0901637144 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_649 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 50.6494543864 _cell_length_b 3.8478933209 _cell_length_c 30.9156250867 _cell_angle_alpha 90.0000000000 _cell_angle_beta 52.5431241429 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4232774564 0.5479681732 0.5056453403 S2 -0.0456008000 3 C8_0 C -0.4149723597 0.4054020861 0.4455799662 C3 0.4517458000 2 C11_0 C -0.4652558201 0.4458559861 0.5435569338 C3 0.0995224000 2 N0_0 N -0.3849208222 0.4049403570 0.3945857266 N -0.5066723000 2 C9_0 C -0.4441648809 0.2803542680 0.4551752803 C3 -0.4854364000 2 C1_0 C -0.4883542741 0.5106585921 0.6033966090 C4 -0.1639421000 3 C10_0 C -0.4724098632 0.3063863357 0.5110568952 C3 -0.1193350000 2 C2_0 C -0.3536858854 0.4997951267 0.3764366649 C3 0.4659746000 2 H0_0 H -0.3847775921 0.3115983709 0.3629422591 H 0.3325750000 0 C0_0 C -0.4444187565 0.1359414998 0.4136059245 C2 0.5043514000 1 H1_0 H -0.5128384178 0.4009011750 0.6200465643 H 0.0677642000 0 H2_0 H -0.4914091569 0.7899176171 0.6125664270 H 0.0677642000 0 H3_0 H -0.4789551378 0.3908795538 0.6239224622 H 0.0677642000 0 H8_0 H -0.4972466989 0.2222420685 0.5267876886 H 0.1201610000 0 C3_0 C -0.3259608558 0.4600722003 0.3199365662 C3 -0.3694294000 2 C7_0 C -0.3466969289 0.6351381635 0.4110290312 C3 -0.1393062000 2 N2_0 N -0.4440916224 0.0103009392 0.3787491000 N -0.4826460000 1 N1_0 N -0.3289954373 0.3038073388 0.2810231251 N 0.6580224000 2 C4_0 C -0.2938511375 0.5619541736 0.3007352480 C3 -0.0094750000 2 C6_0 C -0.3148160103 0.7283284508 0.3913945474 C3 -0.1201610000 2 H7_0 H -0.3665276673 0.6641825218 0.4544144674 H 0.1201610000 0 O0_0 O -0.3574142367 0.2126473621 0.2957417028 O1 -0.3770620000 2 O1_0 O -0.3034387626 0.2540296139 0.2334238703 O1 -0.3770620000 2 C5_0 C -0.2880967842 0.6950942842 0.3357496019 C3 -0.1201610000 2 H4_0 H -0.2737953618 0.5305058834 0.2575312750 H 0.1201610000 0 H6_0 H -0.3108350487 0.8230005109 0.4202549378 H 0.1201610000 0 H5_0 H -0.2630104388 0.7675795230 0.3204512156 H 0.1201610000 0 O0_1 O -0.4366838240 0.9812200820 0.6082210783 O1 -0.3770620000 2 N1_1 N -0.4142805729 1.0735732273 0.6113513299 N 0.6580224000 2 O1_1 O -0.3886091514 1.2322571475 0.5726730004 O1 -0.3770620000 2 C3_1 C -0.4179511097 1.0003335376 0.6603011405 C3 -0.3694294000 2 C2_1 C -0.3924564475 1.0747318644 0.6660315569 C3 0.4659746000 2 C4_1 C -0.4482826925 0.8508869083 0.7033897202 C3 -0.0094750000 2 N0_1 N -0.3628626079 1.2162130619 0.6234802314 N -0.5066723000 2 C7_1 C -0.3997403961 0.9956152866 0.7169483977 C3 -0.1393062000 2 C5_1 C -0.4543712694 0.7754382750 0.7523659567 C3 -0.1201610000 2 H4_1 H -0.4665708527 0.7995084033 0.6964913823 H 0.1201610000 0 C8_1 C -0.3333757334 1.2666520441 0.6155810915 C3 0.4517458000 2 H0_1 H -0.3629917085 1.2697388414 0.5907140968 H 0.3325750000 0 C6_1 C -0.4298431370 0.8503403788 0.7589520541 C3 -0.1201610000 2 H7_1 H -0.3818473483 1.0573804290 0.7243735657 H 0.1201610000 0 H5_1 H -0.4778868018 0.6589565994 0.7854878963 H 0.1201610000 0 S0_1 S -0.3234834380 1.1326576561 0.6575099527 S2 -0.0456008000 3 C9_1 C -0.3056943402 1.4230514216 0.5683342042 C3 -0.4854364000 2 H6_1 H -0.4344650349 0.8020901932 0.7977831703 H 0.1201610000 0 C11_1 C -0.2825396570 1.2728818654 0.6120649432 C3 0.0995224000 2 C0_1 C -0.3068168365 1.5698666298 0.5277358114 C2 0.5043514000 1 C10_1 C -0.2770367314 1.4218117202 0.5670642109 C3 -0.1193350000 2 C1_1 C -0.2583782540 1.2184289158 0.6238549525 C4 -0.1639421000 3 N2_1 N -0.3080660642 1.6997109437 0.4947333540 N -0.4826460000 1 H8_1 H -0.2531127996 1.5296608994 0.5338680304 H 0.1201610000 0 H1_1 H -0.2677817912 1.3225639736 0.6639449183 H 0.0677642000 0 H2_1 H -0.2533693649 0.9408766399 0.6237260735 H 0.0677642000 0 H3_1 H -0.2347480076 1.3444727967 0.5920503227 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_650 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3143832270 _cell_length_b 3.8782516068 _cell_length_c 82.7516818264 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.9342123346 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2184877159 0.0761799446 0.2061556671 S2 -0.0456008000 3 C8_0 C -0.0050230015 0.2262411989 0.2012614806 C3 0.4517458000 2 C11_0 C -0.1882645804 0.1961995757 0.2263077062 C3 0.0995224000 2 N0_0 N 0.0741797849 0.2132841261 0.1865035049 N -0.5066723000 2 C9_0 C 0.0847369661 0.3715094356 0.2149033101 C3 -0.4854364000 2 C1_0 C -0.3326297657 0.1275525891 0.2381702094 C4 -0.1639421000 3 C10_0 C -0.0215742582 0.3496772630 0.2290083691 C3 -0.1193350000 2 C2_0 C 0.0136226032 0.0908210664 0.1717452836 C3 0.4659746000 2 H0_0 H 0.2052333949 0.3145721276 0.1859003916 H 0.3325750000 0 C0_0 C 0.2572171629 0.5305205965 0.2142139155 C2 0.5043514000 1 H1_0 H -0.3508063586 -0.1500034421 0.2401890636 H 0.0677642000 0 H2_0 H -0.4655002539 0.2297937032 0.2339089010 H 0.0677642000 0 H3_0 H -0.2950467124 0.2496243433 0.2497848987 H 0.0677642000 0 H8_0 H 0.0243913417 0.4491503451 0.2407410923 H 0.1201610000 0 C3_0 C 0.1287782718 0.1170333708 0.1580800766 C3 -0.3694294000 2 C7_0 C -0.1597101944 -0.0635969322 0.1690074973 C3 -0.1393062000 2 N2_0 N 0.3994023998 0.6674170248 0.2133479731 N -0.4826460000 1 N1_0 N 0.3072071489 0.2710151825 0.1590598021 N 0.6580224000 2 C4_0 C 0.0678722479 -0.0016908886 0.1427742186 C3 -0.0094750000 2 C6_0 C -0.2160318256 -0.1826330316 0.1538658950 C3 -0.1201610000 2 H7_0 H -0.2530091461 -0.0910175863 0.1788806117 H 0.1201610000 0 O0_0 O 0.3677058641 0.3941793314 0.1724010034 O1 -0.3770620000 2 O1_0 O 0.3999589421 0.2841554538 0.1466904429 O1 -0.3770620000 2 C5_0 C -0.1025318899 -0.1508149201 0.1405876540 C3 -0.1201610000 2 H4_0 H 0.1586449171 0.0303792655 0.1327512078 H 0.1201610000 0 H6_0 H -0.3501298033 -0.3035360596 0.1523997001 H 0.1201610000 0 H5_0 H -0.1474681711 -0.2402101670 0.1286447268 H 0.1201610000 0 H4_1 H -0.3594899810 0.3320716354 0.1181221161 H 0.1201610000 0 C4_1 C -0.4359740722 0.4488395774 0.1080385709 C3 -0.0094750000 2 C3_1 C -0.3528166731 0.4660897403 0.0929815458 C3 -0.3694294000 2 C5_1 C -0.6107420684 0.5741486827 0.1098314552 C3 -0.1201610000 2 N1_1 N -0.1714695780 0.3277499013 0.0920550486 N 0.6580224000 2 C2_1 C -0.4491442136 0.6077845156 0.0791822399 C3 0.4659746000 2 C6_1 C -0.7057273966 0.7204149138 0.0964713633 C3 -0.1201610000 2 H5_1 H -0.6721339026 0.5593926517 0.1216048522 H 0.1201610000 0 O0_1 O -0.0854073959 0.3626097512 0.0791508665 O1 -0.3770620000 2 O1_1 O -0.1025526146 0.1731675707 0.1040179750 O1 -0.3770620000 2 N0_1 N -0.3701127747 0.6228666611 0.0643621160 N -0.5066723000 2 C7_1 C -0.6272463078 0.7349618575 0.0815110247 C3 -0.1393062000 2 H6_1 H -0.8415120042 0.8305518149 0.0977970383 H 0.1201610000 0 C8_1 C -0.4557303450 0.6617501060 0.0493963113 C3 0.4517458000 2 H0_1 H -0.2333263320 0.5567150860 0.0648819961 H 0.3325750000 0 H7_1 H -0.7025174701 0.8549077067 0.0714219009 H 0.1201610000 0 S0_1 S -0.6730864480 0.5123574757 0.0442508141 S2 -0.0456008000 3 C9_1 C -0.3703927131 0.7905198236 0.0358055969 C3 -0.4854364000 2 C11_1 C -0.6505609069 0.6157931947 0.0239995786 C3 0.0995224000 2 C0_1 C -0.1965794542 0.9475063557 0.0365140675 C2 0.5043514000 1 C10_1 C -0.4828189538 0.7584264984 0.0214268578 C3 -0.1193350000 2 C1_1 C -0.8035486689 0.5564111752 0.0119645711 C4 -0.1639421000 3 N2_1 N -0.0544637741 1.0870088062 0.0370086117 N -0.4826460000 1 H8_1 H -0.4398648047 0.8437168687 0.0096356539 H 0.1201610000 0 H1_1 H -0.7640308008 0.6462231507 -0.0000035463 H 0.0677642000 0 H2_1 H -0.9273881343 0.6945037645 0.0153961323 H 0.0677642000 0 H3_1 H -0.8401212689 0.2823722302 0.0110763274 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_651 _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 39.7260669238 _cell_length_b 3.9871955943 _cell_length_c 15.3296485547 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.6128826474 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1292523970 0.8499261682 0.8524263668 S2 -0.0456008000 3 C8_0 C 0.1149410814 0.7233157191 0.7417043741 C3 0.4517458000 2 C11_0 C 0.1664379067 1.0372065264 0.8345907401 C3 0.0995224000 2 N0_0 N 0.0856454860 0.5402996967 0.7042157825 N -0.5066723000 2 C9_0 C 0.1381154233 0.8329502863 0.6919468211 C3 -0.4854364000 2 C1_0 C 0.1928486637 1.1856427315 0.9117951436 C4 -0.1639421000 3 C10_0 C 0.1671413353 1.0112761527 0.7459992380 C3 -0.1193350000 2 C2_0 C 0.0601696221 0.4084963950 0.7402490890 C3 0.4659746000 2 H0_0 H 0.0817353301 0.4738428070 0.6369722677 H 0.3325750000 0 C0_0 C 0.1337327170 0.7554910067 0.6002682857 C2 0.5043514000 1 H1_0 H 0.2067371341 0.9901519964 0.9577805288 H 0.0677642000 0 H2_0 H 0.1807729096 1.3541414117 0.9517753046 H 0.0677642000 0 H3_0 H 0.2122335977 1.3262943160 0.8867629448 H 0.0677642000 0 H8_0 H 0.1875930200 1.1180114709 0.7189055711 H 0.1201610000 0 C3_0 C 0.0324442543 0.2143297278 0.6847623312 C3 -0.3694294000 2 C7_0 C 0.0594291180 0.4520156960 0.8310895116 C3 -0.1393062000 2 N2_0 N 0.1302012018 0.6819834404 0.5245010009 N -0.4826460000 1 N1_0 N 0.0315763954 0.1228406376 0.5937384879 N 0.6580224000 2 C4_0 C 0.0052504015 0.0910451177 0.7192731241 C3 -0.0094750000 2 C6_0 C 0.0326595948 0.3242667355 0.8640053646 C3 -0.1201610000 2 H7_0 H 0.0801334021 0.5873476571 0.8776239763 H 0.1201610000 0 O0_0 O 0.0082756355 -0.0695769381 0.5519096613 O1 -0.3770620000 2 O1_0 O 0.0547817394 0.2343082461 0.5577486276 O1 -0.3770620000 2 C5_0 C 0.0050025911 0.1472307138 0.8079089817 C3 -0.1201610000 2 H4_0 H -0.0152315663 -0.0527611300 0.6745285856 H 0.1201610000 0 H6_0 H 0.0334636183 0.3625550032 0.9348030926 H 0.1201610000 0 H5_0 H -0.0160125391 0.0473001677 0.8340621739 H 0.1201610000 0 H8_1 H 0.2319015279 0.7984207629 0.8064238628 H 0.1201610000 0 C10_1 C 0.2572252184 0.6971301888 0.8056546860 C3 -0.1193350000 2 C9_1 C 0.2866287250 0.7087843416 0.8816672701 C3 -0.4854364000 2 C11_1 C 0.2640332068 0.5490573601 0.7314235559 C3 0.0995224000 2 C0_1 C 0.2869188833 0.8540219585 0.9655845471 C2 0.5043514000 1 C8_1 C 0.3162257607 0.5595348142 0.8639659062 C3 0.4517458000 2 S0_1 S 0.3072204204 0.4205000890 0.7536377955 S2 -0.0456008000 3 C1_1 C 0.2399742280 0.4970299299 0.6405793583 C4 -0.1639421000 3 N2_1 N 0.2878823632 0.9781776402 1.0354933818 N -0.4826460000 1 N0_1 N 0.3466014273 0.5216944994 0.9295071416 N -0.5066723000 2 H1_1 H 0.2495487314 0.6263697649 0.5882357676 H 0.0677642000 0 H2_1 H 0.2374545176 0.2302069727 0.6221297605 H 0.0677642000 0 H3_1 H 0.2140958903 0.5953135698 0.6400381918 H 0.0677642000 0 C2_1 C 0.3776733449 0.3756557497 0.9279060686 C3 0.4659746000 2 H0_1 H 0.3460300075 0.5873405186 0.9946343066 H 0.3325750000 0 C3_1 C 0.4031123005 0.3089748279 1.0108245923 C3 -0.3694294000 2 C7_1 C 0.3863919065 0.2845625350 0.8473052435 C3 -0.1393062000 2 N1_1 N 0.3985634334 0.4083601567 1.0972302368 N 0.6580224000 2 C4_1 C 0.4344056711 0.1454700779 1.0104757472 C3 -0.0094750000 2 C6_1 C 0.4176409932 0.1280767130 0.8485815926 C3 -0.1201610000 2 H7_1 H 0.3690535134 0.3462692243 0.7822059573 H 0.1201610000 0 O0_1 O 0.4213385568 0.3338257868 1.1666775274 O1 -0.3770620000 2 O1_1 O 0.3718346770 0.5749550118 1.1013479384 O1 -0.3770620000 2 C5_1 C 0.4417527177 0.0536642005 0.9304032438 C3 -0.1201610000 2 H4_1 H 0.4526422421 0.0958428180 1.0750140318 H 0.1201610000 0 H6_1 H 0.4231613756 0.0631524946 0.7845377559 H 0.1201610000 0 H5_1 H 0.4660999140 -0.0732303607 0.9316899791 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_652 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5980587363 _cell_length_b 11.7507625289 _cell_length_c 14.5946106658 _cell_angle_alpha 110.6940648682 _cell_angle_beta 82.6528908789 _cell_angle_gamma 101.4517775758 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5699794067 0.4402804852 0.3128646631 S2 -0.0456008000 3 C8_0 C 0.5061188006 0.3365679613 0.2000407453 C3 0.4517458000 2 C11_0 C 0.5834475884 0.5668469329 0.2750696365 C3 0.0995224000 2 N0_0 N 0.4609765093 0.2109963848 0.1734450738 N -0.5066723000 2 C9_0 C 0.4981557767 0.3995537280 0.1351631262 C3 -0.4854364000 2 C1_0 C 0.6329077767 0.6949491361 0.3439247087 C4 -0.1639421000 3 C10_0 C 0.5416739503 0.5302276402 0.1793783132 C3 -0.1193350000 2 C2_0 C 0.4452444335 0.1312611145 0.2243965085 C3 0.4659746000 2 H0_0 H 0.4177298542 0.1646802787 0.1030918622 H 0.3325750000 0 C0_0 C 0.4441331133 0.3382081423 0.0386651442 C2 0.5043514000 1 H1_0 H 0.7759672707 0.7172010212 0.3590052450 H 0.0677642000 0 H2_0 H 0.5566018043 0.7089918970 0.4151605627 H 0.0677642000 0 H3_0 H 0.6038004812 0.7600876695 0.3116662799 H 0.0677642000 0 H8_0 H 0.5406975651 0.5946194984 0.1411297071 H 0.1201610000 0 C3_0 C 0.3699201977 0.0036920265 0.1797654742 C3 -0.3694294000 2 C7_0 C 0.4997831701 0.1679076947 0.3210869382 C3 -0.1393062000 2 N2_0 N 0.3970335388 0.2859130294 -0.0411081599 N -0.4826460000 1 N1_0 N 0.3065577152 -0.0451561718 0.0826743376 N 0.6580224000 2 C4_0 C 0.3500318546 -0.0791101552 0.2315670553 C3 -0.0094750000 2 C6_0 C 0.4762207690 0.0848703879 0.3709616832 C3 -0.1201610000 2 H7_0 H 0.5644070682 0.2619547170 0.3579335740 H 0.1201610000 0 O0_0 O 0.3194201381 0.0264348454 0.0333704990 O1 -0.3770620000 2 O1_0 O 0.2392604586 -0.1559309923 0.0483315681 O1 -0.3770620000 2 C5_0 C 0.3994362077 -0.0392135337 0.3271084847 C3 -0.1201610000 2 H4_0 H 0.2950335237 -0.1748577740 0.1934656212 H 0.1201610000 0 H6_0 H 0.5207190837 0.1175599914 0.4453792036 H 0.1201610000 0 H5_0 H 0.3801384261 -0.1032912898 0.3675805517 H 0.1201610000 0 N2_1 N 0.7566005780 0.3789656209 0.4940151230 N -0.4826460000 1 C0_1 C 0.8136954511 0.4147535664 0.5719016971 C2 0.5043514000 1 C9_1 C 0.8780287982 0.4564040563 0.6663763034 C3 -0.4854364000 2 C8_1 C 0.9279632971 0.5816644364 0.7207138471 C3 0.4517458000 2 C10_1 C 0.8975163147 0.3767317838 0.7175650558 C3 -0.1193350000 2 S0_1 S 0.9944424208 0.5969596192 0.8340451028 S2 -0.0456008000 3 N0_1 N 0.9217391267 0.6735347705 0.6846184690 N -0.5066723000 2 C11_1 C 0.9580731312 0.4380779300 0.8093111768 C3 0.0995224000 2 H8_1 H 0.8708638653 0.2767394101 0.6850183177 H 0.1201610000 0 C2_1 C 0.9912372314 0.7968938637 0.7154105259 C3 0.4659746000 2 H0_1 H 0.8736531448 0.6452116763 0.6153706476 H 0.3325750000 0 C1_1 C 0.9903878895 0.3846652253 0.8831776051 C4 -0.1639421000 3 C3_1 C 1.0056167785 0.8649675636 0.6494785900 C3 -0.3694294000 2 C7_1 C 1.0537101242 0.8628955399 0.8099111085 C3 -0.1393062000 2 H1_1 H 0.9987584158 0.2865305170 0.8471188788 H 0.0677642000 0 H2_1 H 1.1164776746 0.4297838746 0.9190802653 H 0.0677642000 0 H3_1 H 0.8799362009 0.3903779391 0.9403864099 H 0.0677642000 0 N1_1 N 0.9511179780 0.8080020842 0.5506774857 N 0.6580224000 2 C4_1 C 1.0794645848 0.9908995560 0.6780614853 C3 -0.0094750000 2 C6_1 C 1.1249756782 0.9873834889 0.8369771991 C3 -0.1201610000 2 H7_1 H 1.0456374895 0.8168832875 0.8636210427 H 0.1201610000 0 O0_1 O 0.8522360039 0.7030930684 0.5266921808 O1 -0.3770620000 2 O1_1 O 1.0025315040 0.8630467100 0.4904417818 O1 -0.3770620000 2 C5_1 C 1.1385951733 1.0522993116 0.7713815600 C3 -0.1201610000 2 H4_1 H 1.0867093593 1.0373379916 0.6246590926 H 0.1201610000 0 H6_1 H 1.1717463026 1.0344807787 0.9105184509 H 0.1201610000 0 H5_1 H 1.1970904065 1.1496411711 0.7945053904 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_653 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.6823789436 _cell_length_b 8.3395855668 _cell_length_c 21.7795082944 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.9967065738 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3326638027 0.7922288720 -0.5850211967 S2 -0.0456008000 3 C8_0 C -0.2896817506 0.6189050156 -0.5427651216 C3 0.4517458000 2 C11_0 C -0.3893723536 0.6880898534 -0.6534452669 C3 0.0995224000 2 N0_0 N -0.2323843347 0.6056136610 -0.4810394822 N -0.5066723000 2 C9_0 C -0.3201227669 0.4841580372 -0.5812611378 C3 -0.4854364000 2 C1_0 C -0.4519267430 0.7769858365 -0.7114102197 C4 -0.1639421000 3 C10_0 C -0.3750905477 0.5261985670 -0.6440126182 C3 -0.1193350000 2 C2_0 C -0.1940567145 0.7181072320 -0.4356609402 C3 0.4659746000 2 H0_0 H -0.2142723302 0.4903130164 -0.4634993715 H 0.3325750000 0 C0_0 C -0.3015648976 0.3267220281 -0.5582130202 C2 0.5043514000 1 H1_0 H -0.4648003254 0.6928177629 -0.7502962448 H 0.0677642000 0 H2_0 H -0.3434491205 0.8706725412 -0.7213996816 H 0.0677642000 0 H3_0 H -0.5992511450 0.8344194880 -0.7087556735 H 0.0677642000 0 H8_0 H -0.4044088109 0.4378486946 -0.6804005386 H 0.1201610000 0 C3_0 C -0.1405201988 0.6683911740 -0.3732156587 C3 -0.3694294000 2 C7_0 C -0.2038656400 0.8845040600 -0.4469910245 C3 -0.1393062000 2 N2_0 N -0.2874673961 0.1977308142 -0.5369919590 N -0.4826460000 1 N1_0 N -0.1345154934 0.5034353660 -0.3549621122 N 0.6580224000 2 C4_0 C -0.0913495951 0.7826158286 -0.3267065570 C3 -0.0094750000 2 C6_0 C -0.1572183494 0.9945511833 -0.4005386273 C3 -0.1201610000 2 H7_0 H -0.2468207907 0.9312928092 -0.4928133028 H 0.1201610000 0 O0_0 O -0.1579764935 0.3952621868 -0.3959005809 O1 -0.3770620000 2 O1_0 O -0.1082157595 0.4680895811 -0.2991544271 O1 -0.3770620000 2 C5_0 C -0.0979619016 0.9444118142 -0.3400450621 C3 -0.1201610000 2 H4_0 H -0.0468209232 0.7404626638 -0.2803028999 H 0.1201610000 0 H6_0 H -0.1654156871 1.1218748860 -0.4114888086 H 0.1201610000 0 H5_0 H -0.0566338802 1.0312362621 -0.3038245478 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_654 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 82.3720369031 _cell_length_b 3.8474325061 _cell_length_c 15.0395764520 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.6630743204 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2939766746 0.5686146525 -0.3819637713 S2 -0.0456008000 3 C8_0 C -0.2987033896 0.4442374365 -0.2783335265 C3 0.4517458000 2 C11_0 C -0.2736254399 0.4395198622 -0.3541416703 C3 0.0995224000 2 N0_0 N -0.3133243591 0.5025473387 -0.2471984531 N -0.5066723000 2 C9_0 C -0.2848831002 0.3044177012 -0.2246589486 C3 -0.4854364000 2 C1_0 C -0.2618863306 0.4697803849 -0.4200771048 C4 -0.1639421000 3 C10_0 C -0.2707061209 0.3064633267 -0.2688189430 C3 -0.1193350000 2 C2_0 C -0.3286983221 0.5615716633 -0.2941590856 C3 0.4659746000 2 H0_0 H -0.3129792185 0.5321295237 -0.1785856035 H 0.3325750000 0 C0_0 C -0.2854365066 0.1676444201 -0.1383333874 C2 0.5043514000 1 H1_0 H -0.2595197010 0.7418583662 -0.4360007930 H 0.0677642000 0 H2_0 H -0.2667597420 0.3402974638 -0.4835671449 H 0.0677642000 0 H3_0 H -0.2501688805 0.3475883074 -0.3923114993 H 0.0677642000 0 H8_0 H -0.2588493298 0.2040077040 -0.2386311590 H 0.1201610000 0 C3_0 C -0.3415105414 0.6972050119 -0.2495668780 C3 -0.3694294000 2 C7_0 C -0.3327411061 0.4902368543 -0.3869774137 C3 -0.1393062000 2 N2_0 N -0.2861041131 0.0474299315 -0.0674007923 N -0.4826460000 1 N1_0 N -0.3389552849 0.7856395177 -0.1557305113 N 0.6580224000 2 C4_0 C -0.3573182442 0.7538951569 -0.2969161006 C3 -0.0094750000 2 C6_0 C -0.3484042129 0.5486131328 -0.4323374397 C3 -0.1201610000 2 H7_0 H -0.3236094095 0.3767732560 -0.4236459044 H 0.1201610000 0 O0_0 O -0.3258594225 0.6907660643 -0.1068353336 O1 -0.3770620000 2 O1_0 O -0.3497493966 0.9543690350 -0.1244624327 O1 -0.3770620000 2 C5_0 C -0.3608553006 0.6819351546 -0.3876662766 C3 -0.1201610000 2 H4_0 H -0.3665873086 0.8509871187 -0.2589145804 H 0.1201610000 0 H6_0 H -0.3510037787 0.4824584391 -0.5033967709 H 0.1201610000 0 H5_0 H -0.3731971547 0.7240444966 -0.4236706414 H 0.1201610000 0 H1_1 H -0.3753159779 0.6382561417 -0.6366411185 H 0.0677642000 0 C1_1 C -0.3870666848 0.5209005834 -0.6268851589 C4 -0.1639421000 3 C11_1 C -0.3990327020 0.5565334801 -0.7112388963 C3 0.0995224000 2 H2_1 H -0.3916569227 0.6525622334 -0.5707743057 H 0.0677642000 0 H3_1 H -0.3848868244 0.2478456784 -0.6074727459 H 0.0677642000 0 S0_1 S -0.4193534482 0.4258538020 -0.7159159695 S2 -0.0456008000 3 C10_1 C -0.3964161314 0.6909914205 -0.7920624419 C3 -0.1193350000 2 C8_1 C -0.4243985070 0.5476525647 -0.8272376470 C3 0.4517458000 2 C9_1 C -0.4106787575 0.6915850804 -0.8588654474 C3 -0.4854364000 2 H8_1 H -0.3845917831 0.7878709717 -0.8047121478 H 0.1201610000 0 N0_1 N -0.4392801789 0.5125111694 -0.8810918745 N -0.5066723000 2 C0_1 C -0.4112494126 0.8301215221 -0.9458646929 C2 0.5043514000 1 C2_1 C -0.4539574586 0.3759518547 -0.8655835556 C3 0.4659746000 2 H0_1 H -0.4399559308 0.5963188053 -0.9471528789 H 0.3325750000 0 N2_1 N -0.4118347143 0.9522203755 -1.0176856195 N -0.4826460000 1 C3_1 C -0.4675279395 0.3578211035 -0.9374832519 C3 -0.3694294000 2 C7_1 C -0.4566891445 0.2474519725 -0.7810835956 C3 -0.1393062000 2 N1_1 N -0.4666488910 0.4815529866 -1.0266493150 N 0.6580224000 2 C4_1 C -0.4826829247 0.2197584088 -0.9227647512 C3 -0.0094750000 2 C6_1 C -0.4716732024 0.1076830602 -0.7685826468 C3 -0.1201610000 2 H7_1 H -0.4470396694 0.2605524399 -0.7232859346 H 0.1201610000 0 O0_1 O -0.4536643957 0.6304366237 -1.0428687024 O1 -0.3770620000 2 O1_1 O -0.4787432385 0.4432264189 -1.0866088226 O1 -0.3770620000 2 C5_1 C -0.4848598226 0.0932211323 -0.8395247093 C3 -0.1201610000 2 H4_1 H -0.4926217761 0.2202154101 -0.9790987967 H 0.1201610000 0 H6_1 H -0.4730989833 0.0116264594 -0.7020763706 H 0.1201610000 0 H5_1 H -0.4966798276 -0.0147606173 -0.8299283236 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_655 _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 3.8478384238 _cell_length_b 14.6914580728 _cell_length_c 21.0066912227 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3743190812 1.0868109302 0.8434906911 S2 -0.0456008000 3 C8_0 C 0.5227713378 1.1961886904 0.8300427427 C3 0.4517458000 2 C11_0 C 0.4884703194 1.0906122030 0.9234014981 C3 0.0995224000 2 N0_0 N 0.4791934911 1.2442089191 0.7742891181 N -0.5066723000 2 C9_0 C 0.6577472371 1.2337558941 0.8859665755 C3 -0.4854364000 2 C1_0 C 0.4261975841 1.0107668505 0.9656283003 C4 -0.1639421000 3 C10_0 C 0.6343369877 1.1727756567 0.9388337350 C3 -0.1193350000 2 C2_0 C 0.4632804864 1.2116634222 0.7131192277 C3 0.4659746000 2 H0_0 H 0.4204297521 1.3126683051 0.7773320080 H 0.3325750000 0 C0_0 C 0.8098458567 1.3210261337 0.8874149828 C2 0.5043514000 1 H1_0 H 0.5607888595 0.9497505221 0.9480730714 H 0.0677642000 0 H2_0 H 0.1482384613 0.9943453197 0.9679339611 H 0.0677642000 0 H3_0 H 0.5152249607 1.0264429662 1.0139807245 H 0.0677642000 0 H8_0 H 0.7293518369 1.1888988687 0.9862806672 H 0.1201610000 0 C3_0 C 0.3275830362 1.2666939164 0.6627177438 C3 -0.3694294000 2 C7_0 C 0.5819389709 1.1235788609 0.6968729853 C3 -0.1393062000 2 N2_0 N 0.9435593876 1.3926359893 0.8873303797 N -0.4826460000 1 N1_0 N 0.1874469360 1.3557381957 0.6738028289 N 0.6580224000 2 C4_0 C 0.3179728065 1.2338087686 0.5998813714 C3 -0.0094750000 2 C6_0 C 0.5711383305 1.0924465844 0.6347598110 C3 -0.1201610000 2 H7_0 H 0.6921784368 1.0800408422 0.7336758459 H 0.1201610000 0 O0_0 O 0.2319628271 1.3933999993 0.7272672781 O1 -0.3770620000 2 O1_0 O 0.0205815914 1.3938483395 0.6302635256 O1 -0.3770620000 2 C5_0 C 0.4392974647 1.1478132173 0.5857245132 C3 -0.1201610000 2 H4_0 H 0.2114024170 1.2782331993 0.5633640434 H 0.1201610000 0 H6_0 H 0.6720936809 1.0247374226 0.6243151978 H 0.1201610000 0 H5_0 H 0.4328020497 1.1231821848 0.5368703650 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_656 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2149044208 _cell_length_b 7.8362904436 _cell_length_c 10.3661745089 _cell_angle_alpha 102.0119633767 _cell_angle_beta 102.4649475322 _cell_angle_gamma 66.8753996798 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7652881556 0.4103305929 0.4213564565 S2 -0.0456008000 3 C8_0 C 0.9647834368 0.2367133161 0.3833902653 C3 0.4517458000 2 C11_0 C 0.6687821551 0.4144721217 0.2546367163 C3 0.0995224000 2 N0_0 N 1.1105261651 0.1478441244 0.4709580947 N -0.5066723000 2 C9_0 C 0.9562673778 0.1896440079 0.2444509651 C3 -0.4854364000 2 C1_0 C 0.4807080724 0.5399425778 0.2164563862 C4 -0.1639421000 3 C10_0 C 0.7870634811 0.2905416005 0.1734203400 C3 -0.1193350000 2 C2_0 C 1.1457483866 0.1704227792 0.6072839983 C3 0.4659746000 2 H0_0 H 1.2147055847 0.0390806776 0.4297626198 H 0.3325750000 0 C0_0 C 1.0989131022 0.0546602724 0.1820520630 C2 0.5043514000 1 H1_0 H 0.4657241030 0.6875991100 0.2295722371 H 0.0677642000 0 H2_0 H 0.3897419331 0.5295866576 0.2754991283 H 0.0677642000 0 H3_0 H 0.4368847578 0.4993704308 0.1107808057 H 0.0677642000 0 H8_0 H 0.7552219971 0.2647634457 0.0653199573 H 0.1201610000 0 C3_0 C 1.3091647569 0.0491056984 0.6748212890 C3 -0.3694294000 2 C7_0 C 1.0272021433 0.3109798561 0.6887043583 C3 -0.1393062000 2 N2_0 N 1.2177395598 -0.0557610083 0.1292575840 N -0.4826460000 1 N1_0 N 1.4397129582 -0.1025841185 0.6052451682 N 0.6580224000 2 C4_0 C 1.3474109351 0.0728779777 0.8147806968 C3 -0.0094750000 2 C6_0 C 1.0670441261 0.3299781408 0.8263653419 C3 -0.1201610000 2 H7_0 H 0.9027370034 0.4089177113 0.6434178740 H 0.1201610000 0 O0_0 O 1.4102092076 -0.1333687539 0.4788542349 O1 -0.3770620000 2 O1_0 O 1.5790393528 -0.2023705723 0.6695278721 O1 -0.3770620000 2 C5_0 C 1.2279104546 0.2114392801 0.8909982160 C3 -0.1201610000 2 H4_0 H 1.4741838201 -0.0214361626 0.8600206469 H 0.1201610000 0 H6_0 H 0.9701451174 0.4399459832 0.8842607238 H 0.1201610000 0 H5_0 H 1.2577296542 0.2260671821 0.9994181980 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_657 _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 3.9329482210 _cell_length_b 20.7674084754 _cell_length_c 14.9310456674 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.8363595844 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3725027695 0.1212753996 -0.5306413786 S2 -0.0456008000 3 C8_0 C -0.3777988864 0.1009045943 -0.4185566519 C3 0.4517458000 2 C11_0 C -0.1962529829 0.1966531534 -0.5175484563 C3 0.0995224000 2 N0_0 N -0.4963281510 0.0445741467 -0.3768222932 N -0.5066723000 2 C9_0 C -0.2399018430 0.1512848540 -0.3726895141 C3 -0.4854364000 2 C1_0 C -0.1193287950 0.2406549380 -0.5971083154 C4 -0.1639421000 3 C10_0 C -0.1406143445 0.2053863877 -0.4301233369 C3 -0.1193350000 2 C2_0 C -0.6427067897 -0.0089131160 -0.4085926185 C3 0.4659746000 2 H0_0 H -0.4791187988 0.0400421889 -0.3084910703 H 0.3325750000 0 C0_0 C -0.1918805099 0.1461295608 -0.2814735493 C2 0.5043514000 1 H1_0 H -0.3525593882 0.2551699706 -0.6238938830 H 0.0677642000 0 H2_0 H 0.0542142466 0.2177379774 -0.6529664835 H 0.0677642000 0 H3_0 H 0.0045437273 0.2847763110 -0.5781982120 H 0.0677642000 0 H8_0 H -0.0259646114 0.2487064698 -0.4067980373 H 0.1201610000 0 C3_0 C -0.7418430552 -0.0623719590 -0.3492214981 C3 -0.3694294000 2 C7_0 C -0.7016070793 -0.0153368079 -0.4991608864 C3 -0.1393062000 2 N2_0 N -0.1466008406 0.1399920607 -0.2062496679 N -0.4826460000 1 N1_0 N -0.6778592903 -0.0643938447 -0.2575187626 N 0.6580224000 2 C4_0 C -0.8981530560 -0.1172063962 -0.3802940298 C3 -0.0094750000 2 C6_0 C -0.8533589499 -0.0698405229 -0.5285218806 C3 -0.1201610000 2 H7_0 H -0.6262363293 0.0225472668 -0.5485433669 H 0.1201610000 0 O0_0 O -0.5506437851 -0.0154413924 -0.2241092914 O1 -0.3770620000 2 O1_0 O -0.7439643499 -0.1145977579 -0.2122925930 O1 -0.3770620000 2 C5_0 C -0.9557490725 -0.1211056013 -0.4688603180 C3 -0.1201610000 2 H4_0 H -0.9711716865 -0.1558941715 -0.3319162243 H 0.1201610000 0 H6_0 H -0.8941040732 -0.0731043948 -0.5988494004 H 0.1201610000 0 H5_0 H -1.0791521058 -0.1633131103 -0.4925577803 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_658 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.4723721369 _cell_length_b 9.4006883557 _cell_length_c 23.0630243938 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.0744792039 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8739809910 0.9159381515 0.4000188498 S2 -0.0456008000 3 C8_0 C -0.9842078229 0.8136952455 0.3953064565 C3 0.4517458000 2 C11_0 C -0.8432740506 1.0092880673 0.3291206553 C3 0.0995224000 2 N0_0 N -1.0478239203 0.7132563207 0.4434793127 N -0.5066723000 2 C9_0 C -0.9967723794 0.8514355535 0.3403400976 C3 -0.4854364000 2 C1_0 C -0.7494062052 1.1236478217 0.3042094815 C4 -0.1639421000 3 C10_0 C -0.9155520349 0.9625744771 0.3029112581 C3 -0.1193350000 2 C2_0 C -1.0572516115 0.5710371559 0.4336187964 C3 0.4659746000 2 H0_0 H -1.0918209700 0.7434720465 0.4919050295 H 0.3325750000 0 C0_0 C -1.0826044093 0.7889007929 0.3246082377 C2 0.5043514000 1 H1_0 H -0.7695054007 1.2088015123 0.3404964059 H 0.0677642000 0 H2_0 H -0.7457755778 1.1700899907 0.2597026448 H 0.0677642000 0 H3_0 H -0.6588904849 1.0820065178 0.2920467138 H 0.0677642000 0 H8_0 H -0.9122397512 1.0077338245 0.2586701914 H 0.1201610000 0 C3_0 C -1.1314115403 0.4775545896 0.4863458961 C3 -0.3694294000 2 C7_0 C -0.9921156731 0.5093020038 0.3706380581 C3 -0.1393062000 2 N2_0 N -1.1539552407 0.7376187269 0.3114193303 N -0.4826460000 1 N1_0 N -1.2031594095 0.5272823554 0.5521100552 N 0.6580224000 2 C4_0 C -1.1375016344 0.3312002121 0.4749113332 C3 -0.0094750000 2 C6_0 C -1.0008823875 0.3657979190 0.3605084860 C3 -0.1201610000 2 H7_0 H -0.9331028283 0.5771196994 0.3298156058 H 0.1201610000 0 O0_0 O -1.2732756879 0.4430294508 0.5951290865 O1 -0.3770620000 2 O1_0 O -1.1951704149 0.6561360588 0.5654812009 O1 -0.3770620000 2 C5_0 C -1.0739749884 0.2750694428 0.4127226277 C3 -0.1201610000 2 H4_0 H -1.1937761442 0.2632138654 0.5161572130 H 0.1201610000 0 H6_0 H -0.9492667926 0.3225062906 0.3111560200 H 0.1201610000 0 H5_0 H -1.0814673769 0.1623314941 0.4047446625 H 0.1201610000 0 H6_1 H -0.6083869034 0.7514587673 0.3061517243 H 0.1201610000 0 C6_1 C -0.5365817215 0.8156104166 0.3071757958 C3 -0.1201610000 2 C5_1 C -0.4637723518 0.9031466470 0.2537277249 C3 -0.1201610000 2 C7_1 C -0.5186268973 0.8081216793 0.3619671062 C3 -0.1393062000 2 C4_1 C -0.3749259380 0.9854286684 0.2568655172 C3 -0.0094750000 2 H5_1 H -0.4754635855 0.9066799949 0.2098422913 H 0.1201610000 0 C2_1 C -0.4281672267 0.8899956332 0.3668149395 C3 0.4659746000 2 H7_1 H -0.5764828927 0.7372491398 0.4015592990 H 0.1201610000 0 C3_1 C -0.3574741174 0.9825873884 0.3127378525 C3 -0.3694294000 2 H4_1 H -0.3158391767 1.0523550788 0.2158425374 H 0.1201610000 0 N0_1 N -0.4061089618 0.8850913501 0.4195416581 N -0.5066723000 2 N1_1 N -0.2669827847 1.0772674896 0.3126130205 N 0.6580224000 2 C8_1 C -0.4555830808 0.8066558809 0.4761148788 C3 0.4517458000 2 H0_1 H -0.3347473197 0.9521289349 0.4125122402 H 0.3325750000 0 O0_1 O -0.2422946027 1.0745935277 0.3599489777 O1 -0.3770620000 2 O1_1 O -0.2152961200 1.1623396307 0.2661320977 O1 -0.3770620000 2 S0_1 S -0.5770519404 0.6914417007 0.5032841006 S2 -0.0456008000 3 C9_1 C -0.4120642011 0.8137536657 0.5223136581 C3 -0.4854364000 2 C11_1 C -0.5709665375 0.6519242367 0.5753533049 C3 0.0995224000 2 C0_1 C -0.3162961441 0.9054912785 0.5132228431 C2 0.5043514000 1 C10_1 C -0.4782966769 0.7246277322 0.5780350617 C3 -0.1193350000 2 C1_1 C -0.6629301162 0.5543503646 0.6244543463 C4 -0.1639421000 3 N2_1 N -0.2375586594 0.9856803663 0.5031693609 N -0.4826460000 1 H8_1 H -0.4561165504 0.7160792302 0.6182507219 H 0.1201610000 0 H1_1 H -0.6355955978 0.5243534309 0.6616062664 H 0.0677642000 0 H2_1 H -0.6742756767 0.4560744025 0.6021705547 H 0.0677642000 0 H3_1 H -0.7522844168 0.6060454006 0.6498382174 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_659 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.2330139447 _cell_length_b 8.5611392538 _cell_length_c 13.6645562189 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.7271979016 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4696465383 0.9138013441 0.8714655167 S2 -0.0456008000 3 C8_0 C 0.4610676101 1.1054782303 0.9077342721 C3 0.4517458000 2 C11_0 C 0.4280404991 0.8630913126 0.8930763197 C3 0.0995224000 2 N0_0 N 0.4836813522 1.2244454178 0.9018373763 N -0.5066723000 2 C9_0 C 0.4266583369 1.1266931236 0.9391352786 C3 -0.4854364000 2 C1_0 C 0.4179740779 0.7015465627 0.8726872755 C4 -0.1639421000 3 C10_0 C 0.4084072271 0.9880889961 0.9285658147 C3 -0.1193350000 2 C2_0 C 0.5176476810 1.2251456817 0.8755145929 C3 0.4659746000 2 H0_0 H 0.4743343609 1.3368085810 0.9132659289 H 0.3325750000 0 C0_0 C 0.4112763549 1.2670764145 0.9780106457 C2 0.5043514000 1 H1_0 H 0.3910539246 0.6986668784 0.8787032716 H 0.0677642000 0 H2_0 H 0.4239869451 0.6169500968 0.9265290826 H 0.0677642000 0 H3_0 H 0.4302149636 0.6629355696 0.7971805134 H 0.0677642000 0 H8_0 H 0.3814540546 0.9831343231 0.9456551217 H 0.1201610000 0 C3_0 C 0.5354961808 1.3703925750 0.8617368512 C3 -0.3694294000 2 C7_0 C 0.5368609350 1.0868532393 0.8612378090 C3 -0.1393062000 2 N2_0 N 0.3974576432 1.3807434330 1.0119141056 N -0.4826460000 1 N1_0 N 0.5192686017 1.5191047126 0.8748418551 N 0.6580224000 2 C4_0 C 0.5703941850 1.3721108807 0.8342787551 C3 -0.0094750000 2 C6_0 C 0.5711111177 1.0913524258 0.8326437536 C3 -0.1201610000 2 H7_0 H 0.5248471177 0.9734593292 0.8743882429 H 0.1201610000 0 O0_0 O 0.4877426683 1.5245896753 0.8990617044 O1 -0.3770620000 2 O1_0 O 0.5361392041 1.6412408385 0.8623752328 O1 -0.3770620000 2 C5_0 C 0.5881320131 1.2344430495 0.8181292392 C3 -0.1201610000 2 H4_0 H 0.5827178429 1.4850532237 0.8283015743 H 0.1201610000 0 H6_0 H 0.5851421304 0.9825578647 0.8220220776 H 0.1201610000 0 H5_0 H 0.6150769612 1.2357670287 0.7959410674 H 0.1201610000 0 H5_1 H 0.3669735369 0.7129863511 1.0543140658 H 0.1201610000 0 C5_1 C 0.3400416574 0.7201800413 1.0737590276 C3 -0.1201610000 2 C4_1 C 0.3215308442 0.5846515921 1.0886266185 C3 -0.0094750000 2 C6_1 C 0.3236859441 0.8648500183 1.0859838529 C3 -0.1201610000 2 C3_1 C 0.2866942536 0.5909114923 1.1143921390 C3 -0.3694294000 2 H4_1 H 0.3335513593 0.4709821183 1.0809296088 H 0.1201610000 0 C7_1 C 0.2893942240 0.8737158538 1.1101005437 C3 -0.1393062000 2 H6_1 H 0.3378671789 0.9731326473 1.0797406375 H 0.1201610000 0 N1_1 N 0.2697823398 0.4437875067 1.1291809226 N 0.6580224000 2 C2_1 C 0.2694802519 0.7379838180 1.1245407790 C3 0.4659746000 2 H7_1 H 0.2779779725 0.9885465306 1.1219723689 H 0.1201610000 0 O0_1 O 0.2383828087 0.4421062837 1.1565241545 O1 -0.3770620000 2 O1_1 O 0.2860463720 0.3202083051 1.1146956246 O1 -0.3770620000 2 N0_1 N 0.2354468865 0.7430706552 1.1477767968 N -0.5066723000 2 C8_1 C 0.2136738406 0.8652924485 1.1515585853 C3 0.4517458000 2 H0_1 H 0.2253815986 0.6325445863 1.1620664524 H 0.3325750000 0 S0_1 S 0.2236316824 1.0562442436 1.1154381368 S2 -0.0456008000 3 C9_1 C 0.1791153499 0.8501615163 1.1829845660 C3 -0.4854364000 2 C11_1 C 0.1823633904 1.1140645980 1.1369180715 C3 0.0995224000 2 C0_1 C 0.1627875837 0.7119275013 1.2218348847 C2 0.5043514000 1 C10_1 C 0.1619045508 0.9921162940 1.1729178999 C3 -0.1193350000 2 C1_1 C 0.1731475827 1.2776125458 1.1175160155 C4 -0.1639421000 3 N2_1 N 0.1483547224 0.5995248812 1.2553138702 N -0.4826460000 1 H8_1 H 0.1350063545 1.0018977142 1.1913856096 H 0.1201610000 0 H1_1 H 0.1472022867 1.2797007585 1.1098371619 H 0.0677642000 0 H2_1 H 0.1754710665 1.3563992668 1.1790298888 H 0.0677642000 0 H3_1 H 0.1886995341 1.3240053440 1.0483882953 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_660 _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 8.3680078926 _cell_length_b 13.3524180819 _cell_length_c 21.7981183962 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0623032586 0.1716529687 0.5818059912 S2 -0.0456008000 3 C8_0 C 0.2322383199 0.1421422650 0.5406912468 C3 0.4517458000 2 C11_0 C 0.1663673931 0.1831291227 0.6504099245 C3 0.0995224000 2 N0_0 N 0.2425634644 0.1227667739 0.4791749690 N -0.5066723000 2 C9_0 C 0.3659736198 0.1432238504 0.5796402368 C3 -0.4854364000 2 C1_0 C 0.0796638976 0.2088959889 0.7080803497 C4 -0.1639421000 3 C10_0 C 0.3256688067 0.1655196779 0.6417752898 C3 -0.1193350000 2 C2_0 C 0.1278944436 0.1052649002 0.4356925643 C3 0.4659746000 2 H0_0 H 0.3563265291 0.1156130351 0.4610438668 H 0.3325750000 0 C0_0 C 0.5229869271 0.1283480303 0.5584440929 C2 0.5043514000 1 H1_0 H -0.0214230337 0.1578008427 0.7160547014 H 0.0677642000 0 H2_0 H 0.0330183614 0.2859522957 0.7071518277 H 0.0677642000 0 H3_0 H 0.1612715997 0.2022861452 0.7473092866 H 0.0677642000 0 H8_0 H 0.4139429911 0.1680996879 0.6783225215 H 0.1201610000 0 C3_0 C 0.1725355369 0.0800060389 0.3739470114 C3 -0.3694294000 2 C7_0 C -0.0374434737 0.1088514246 0.4484559076 C3 -0.1393062000 2 N2_0 N 0.6537486917 0.1180410622 0.5402931202 N -0.4826460000 1 N1_0 N 0.3353590612 0.0680154840 0.3554695262 N 0.6580224000 2 C4_0 C 0.0554248128 0.0641329087 0.3285814118 C3 -0.0094750000 2 C6_0 C -0.1504161212 0.0926004819 0.4032531365 C3 -0.1201610000 2 H7_0 H -0.0809838418 0.1236136599 0.4945501336 H 0.1201610000 0 O0_0 O 0.4462106253 0.0936723597 0.3919289359 O1 -0.3770620000 2 O1_0 O 0.3666043463 0.0331803454 0.3036068107 O1 -0.3770620000 2 C5_0 C -0.1049765905 0.0715484563 0.3425865174 C3 -0.1201610000 2 H4_0 H 0.0945947122 0.0461828768 0.2823081095 H 0.1201610000 0 H6_0 H -0.2764784117 0.0963326276 0.4153634026 H 0.1201610000 0 H5_0 H -0.1942975637 0.0599137795 0.3070451339 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_661 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 78.3766597724 _cell_length_b 3.8974227184 _cell_length_c 15.4966162932 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.3497739926 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5451199085 0.9514013724 0.6112770383 S2 -0.0456008000 3 C8_0 C 0.5501367787 1.0566982757 0.5082800445 C3 0.4517458000 2 C11_0 C 0.5240818323 1.0920488977 0.5908107526 C3 0.0995224000 2 N0_0 N 0.5653523583 1.0015309529 0.4734613900 N -0.5066723000 2 C9_0 C 0.5358605680 1.2023301126 0.4602751570 C3 -0.4854364000 2 C1_0 C 0.5119963736 1.0721343766 0.6594354515 C4 -0.1639421000 3 C10_0 C 0.5211965661 1.2172328501 0.5082732406 C3 -0.1193350000 2 C2_0 C 0.5804296196 0.8558873157 0.5073264146 C3 0.4659746000 2 H0_0 H 0.5657126978 1.0605611160 0.4083578844 H 0.3325750000 0 C0_0 C 0.5363040658 1.3220892214 0.3747875735 C2 0.5043514000 1 H1_0 H 0.5098493540 0.8062698254 0.6793401263 H 0.0677642000 0 H2_0 H 0.4995901260 1.1830358698 0.6352323041 H 0.0677642000 0 H3_0 H 0.5170662843 1.2127684595 0.7177335635 H 0.0677642000 0 H8_0 H 0.5088992167 1.3174577987 0.4813565316 H 0.1201610000 0 C3_0 C 0.5938172839 0.7882562742 0.4524119177 C3 -0.3694294000 2 C7_0 C 0.5837060379 0.7653751477 0.5955992699 C3 -0.1393062000 2 N2_0 N 0.5368936997 1.4255074181 0.3041027977 N -0.4826460000 1 N1_0 N 0.5925745361 0.8826559108 0.3624663996 N 0.6580224000 2 C4_0 C 0.6091006072 0.6276805233 0.4856926139 C3 -0.0094750000 2 C6_0 C 0.5988804028 0.6086391062 0.6269881489 C3 -0.1201610000 2 H7_0 H 0.5744293329 0.8250747350 0.6413757761 H 0.1201610000 0 O0_0 O 0.5794335344 1.0420466317 0.3297360564 O1 -0.3770620000 2 O1_0 O 0.6045937481 0.8094627824 0.3182801463 O1 -0.3770620000 2 C5_0 C 0.6116577114 0.5350649109 0.5719208006 C3 -0.1201610000 2 H4_0 H 0.6188143915 0.5805815061 0.4413897380 H 0.1201610000 0 H6_0 H 0.6007622841 0.5425965224 0.6955667050 H 0.1201610000 0 H5_0 H 0.6234641493 0.4066179968 0.5961974802 H 0.1201610000 0 H4_1 H 0.6333680108 0.9896790384 0.7115760054 H 0.1201610000 0 C4_1 C 0.6436305231 0.8638392925 0.7517195699 C3 -0.0094750000 2 C3_1 C 0.6580086556 0.7489021382 0.7120367029 C3 -0.3694294000 2 C5_1 C 0.6427279550 0.8208771161 0.8395733580 C3 -0.1201610000 2 N1_1 N 0.6583271242 0.8248308918 0.6215639739 N 0.6580224000 2 C2_1 C 0.6718417844 0.5756732390 0.7615285737 C3 0.4659746000 2 C6_1 C 0.6564486830 0.6649689252 0.8894410536 C3 -0.1201610000 2 H5_1 H 0.6315650495 0.9144281994 0.8691531487 H 0.1201610000 0 O0_1 O 0.6704792257 0.7107591395 0.5811229786 O1 -0.3770620000 2 O1_1 O 0.6467195961 1.0049778019 0.5842843650 O1 -0.3770620000 2 N0_1 N 0.6853845712 0.4506325298 0.7208400565 N -0.5066723000 2 C7_1 C 0.6705938150 0.5447268932 0.8514881234 C3 -0.1393062000 2 H6_1 H 0.6561866958 0.6375881074 0.9592304548 H 0.1201610000 0 C8_1 C 0.7002772041 0.2911688648 0.7520843706 C3 0.4517458000 2 H0_1 H 0.6838387238 0.5014855767 0.6548023212 H 0.3325750000 0 H7_1 H 0.6807592287 0.4227856994 0.8931143515 H 0.1201610000 0 S0_1 S 0.7068056163 0.1975477098 0.8588087081 S2 -0.0456008000 3 C9_1 C 0.7126940661 0.1830413797 0.6981338734 C3 -0.4854364000 2 C11_1 C 0.7261806744 0.0268965312 0.8332662924 C3 0.0995224000 2 C0_1 C 0.7108160861 0.2304909058 0.6077843323 C2 0.5043514000 1 C10_1 C 0.7273178528 0.0335071813 0.7457154212 C3 -0.1193350000 2 C1_1 C 0.7390415227 -0.0959738164 0.9032559746 C4 -0.1639421000 3 N2_1 N 0.7091210489 0.2760271838 0.5327496677 N -0.4826460000 1 H8_1 H 0.7382390932 -0.0684457255 0.7155225667 H 0.1201610000 0 H1_1 H 0.7497801054 -0.2187461091 0.8748077006 H 0.0677642000 0 H2_1 H 0.7442668832 0.1175944176 0.9440072546 H 0.0677642000 0 H3_1 H 0.7333584220 -0.2784374314 0.9463084681 H 0.0677642000 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 7.6228416099 _cell_length_b 7.7477048020 _cell_length_c 23.0030934404 _cell_angle_alpha 83.1168541425 _cell_angle_beta 87.6525977861 _cell_angle_gamma 116.5353717713 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5364331808 0.7635185909 0.5724522782 S2 -0.0456008000 3 C8_0 C 0.6077819946 0.9833322366 0.5981753158 C3 0.4517458000 2 C11_0 C 0.6915538744 0.8741147910 0.5071049799 C3 0.0995224000 2 N0_0 N 0.5549268682 1.0049708630 0.6535382958 N -0.5066723000 2 C9_0 C 0.7479320122 1.1363446322 0.5570615812 C3 -0.4854364000 2 C1_0 C 0.6972596469 0.7552174356 0.4613190930 C4 -0.1639421000 3 C10_0 C 0.7946067977 1.0715322521 0.5056064264 C3 -0.1193350000 2 C2_0 C 0.4008308243 0.8731518992 0.6936199272 C3 0.4659746000 2 H0_0 H 0.6585463526 1.1148818644 0.6728685410 H 0.3325750000 0 C0_0 C 0.8315467644 1.3311810265 0.5676358636 C2 0.5043514000 1 H1_0 H 0.7417587216 0.6434677013 0.4783968810 H 0.0677642000 0 H2_0 H 0.8049141814 0.8511649256 0.4240995131 H 0.0677642000 0 H3_0 H 0.5527128524 0.6802923833 0.4447600096 H 0.0677642000 0 H8_0 H 0.9005738112 1.1708378397 0.4690540158 H 0.1201610000 0 C3_0 C 0.4099814815 0.8754431282 0.7554785750 C3 -0.3694294000 2 C7_0 C 0.2269641565 0.7310690402 0.6756808216 C3 -0.1393062000 2 N2_0 N 0.8966988600 1.4916935056 0.5777716122 N -0.4826460000 1 N1_0 N 0.5736827587 1.0213894458 0.7786145076 N 0.6580224000 2 C4_0 C 0.2577431743 0.7313579724 0.7963688036 C3 -0.0094750000 2 C6_0 C 0.0753373530 0.5950432559 0.7164883672 C3 -0.1201610000 2 H7_0 H 0.2088367076 0.7311708310 0.6289795255 H 0.1201610000 0 O0_0 O 0.7034399696 1.1652142883 0.7434542529 O1 -0.3770620000 2 O1_0 O 0.5849339207 1.0053089244 0.8325741524 O1 -0.3770620000 2 C5_0 C 0.0913788872 0.5913625544 0.7772126368 C3 -0.1201610000 2 H4_0 H 0.2769026283 0.7346520674 0.8429267387 H 0.1201610000 0 H6_0 H -0.0581799636 0.4904365277 0.7009145257 H 0.1201610000 0 H5_0 H -0.0274508684 0.4793223128 0.8085149016 H 0.1201610000 0 H5_1 H 0.5731767134 0.5420434562 0.6974302405 H 0.1201610000 0 C5_1 C 0.4564986741 0.4253914086 0.7282235793 C3 -0.1201610000 2 C4_1 C 0.2912698774 0.2866773822 0.7083565257 C3 -0.0094750000 2 C6_1 C 0.4699809526 0.4167318204 0.7890853852 C3 -0.1201610000 2 C3_1 C 0.1410908500 0.1351557831 0.7480567234 C3 -0.3694294000 2 H4_1 H 0.2722628740 0.2902894344 0.6617432155 H 0.1201610000 0 C7_1 C 0.3237908002 0.2694334670 0.8289465731 C3 -0.1393062000 2 H6_1 H 0.5955361327 0.5294285897 0.8055180445 H 0.1201610000 0 N1_1 N -0.0217546261 -0.0052653747 0.7230588407 N 0.6580224000 2 C2_1 C 0.1562626513 0.1212936257 0.8101454765 C3 0.4659746000 2 H7_1 H 0.3357362433 0.2726556190 0.8758021194 H 0.1201610000 0 O0_1 O -0.1629805322 -0.1421364540 0.7570264040 O1 -0.3770620000 2 O1_1 O -0.0220332774 0.0088974439 0.6685717471 O1 -0.3770620000 2 N0_1 N 0.0136200277 -0.0296315934 0.8491912946 N -0.5066723000 2 C8_1 C 0.0231923146 -0.0987049848 0.9061825240 C3 0.4517458000 2 H0_1 H -0.1078651323 -0.1128307980 0.8289033806 H 0.3325750000 0 S0_1 S 0.2374182562 -0.0480803249 0.9392006400 S2 -0.0456008000 3 C9_1 C -0.1400314494 -0.2388880835 0.9441519190 C3 -0.4854364000 2 C11_1 C 0.1112856569 -0.2107234372 1.0029831526 C3 0.0995224000 2 C0_1 C -0.3357439992 -0.3141901161 0.9297951941 C2 0.5043514000 1 C10_1 C -0.0869043645 -0.3010896805 0.9988352904 C3 -0.1193350000 2 C1_1 C 0.2202139709 -0.2354882851 1.0531002250 C4 -0.1639421000 3 N2_1 N -0.4995141517 -0.3794117385 0.9186366749 N -0.4826460000 1 H8_1 H -0.1953162355 -0.4095661809 1.0334025771 H 0.1201610000 0 H1_1 H 0.2920575039 -0.1025206021 1.0732288660 H 0.0677642000 0 H2_1 H 0.1159776341 -0.3519222359 1.0873605000 H 0.0677642000 0 H3_1 H 0.3343778060 -0.2769418333 1.0394992539 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_663 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.6498669559 _cell_length_b 3.8541871198 _cell_length_c 15.1438970116 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.7159498791 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6625147311 0.3006771402 -0.8021261051 S2 -0.0456008000 3 C8_0 C -0.6525965542 0.4557850580 -0.9063445523 C3 0.4517458000 2 C11_0 C -0.7045356515 0.3245059108 -0.8194883382 C3 0.0995224000 2 N0_0 N -0.6217423263 0.5239851999 -0.9406838629 N -0.5066723000 2 C9_0 C -0.6813737489 0.5210971049 -0.9531936589 C3 -0.4854364000 2 C1_0 C -0.7284095715 0.2233174409 -0.7478894990 C4 -0.1639421000 3 C10_0 C -0.7105391125 0.4462056178 -0.9024890290 C3 -0.1193350000 2 C2_0 C -0.5912509464 0.5106326763 -0.9038563875 C3 0.4659746000 2 H0_0 H -0.6203847031 0.6244649517 -1.0042387085 H 0.3325750000 0 C0_0 C -0.6811560529 0.6569213766 -1.0395013573 C2 0.5043514000 1 H1_0 H -0.7214975850 0.3377082779 -0.6845426627 H 0.0677642000 0 H2_0 H -0.7292105764 -0.0591596849 -0.7385861909 H 0.0677642000 0 H3_0 H -0.7531793394 0.3137087449 -0.7639177402 H 0.0677642000 0 H8_0 H -0.7351418440 0.4880543805 -0.9272464776 H 0.1201610000 0 C3_0 C -0.5628877376 0.6387395021 -0.9518862709 C3 -0.3694294000 2 C7_0 C -0.5858217609 0.3780131169 -0.8184239152 C3 -0.1393062000 2 N2_0 N -0.6810728452 0.7714347921 -1.1111758608 N -0.4826460000 1 N1_0 N -0.5649225671 0.7934098723 -1.0378125907 N 0.6580224000 2 C4_0 C -0.5315040316 0.6259354852 -0.9149990257 C3 -0.0094750000 2 C6_0 C -0.5546977453 0.3685730997 -0.7832871369 C3 -0.1201610000 2 H7_0 H -0.6062648450 0.2796711250 -0.7783352763 H 0.1201610000 0 O0_0 O -0.5923649062 0.8016609429 -1.0759213440 O1 -0.3770620000 2 O1_0 O -0.5396436146 0.9199739914 -1.0733268284 O1 -0.3770620000 2 C5_0 C -0.5272073388 0.4899636005 -0.8317434427 C3 -0.1201610000 2 H4_0 H -0.5108416676 0.7296173612 -0.9533374669 H 0.1201610000 0 H6_0 H -0.5519753335 0.2687822545 -0.7165605960 H 0.1201610000 0 H5_0 H -0.5026729169 0.4766564423 -0.8046639138 H 0.1201610000 0 H8_1 H -0.7712760266 0.0391128433 -0.8940247114 H 0.1201610000 0 C10_1 C -0.7950714707 -0.0603836163 -0.9133584410 C3 -0.1193350000 2 C9_1 C -0.8235189964 -0.0569660746 -0.8563751036 C3 -0.4854364000 2 C11_1 C -0.8006872225 -0.1977341210 -0.9949478427 C3 0.0995224000 2 C0_1 C -0.8246708064 0.0824122644 -0.7704395944 C2 0.5043514000 1 C8_1 C -0.8511624822 -0.2017568578 -0.8964209511 C3 0.4517458000 2 S0_1 S -0.8414344611 -0.3278257970 -1.0033482754 S2 -0.0456008000 3 C1_1 C -0.7770829733 -0.2379506573 -1.0709737522 C4 -0.1639421000 3 N2_1 N -0.8261721081 0.2039660827 -0.6995082410 N -0.4826460000 1 N0_1 N -0.8807145189 -0.2409591369 -0.8521491481 N -0.5066723000 2 H1_1 H -0.7731492585 -0.5116559321 -1.0883017446 H 0.0677642000 0 H2_1 H -0.7532616920 -0.1239035401 -1.0543464396 H 0.0677642000 0 H3_1 H -0.7862736114 -0.1080781629 -1.1301009167 H 0.0677642000 0 C2_1 C -0.9100862623 -0.3796805586 -0.8774320207 C3 0.4659746000 2 H0_1 H -0.8814434347 -0.1721088297 -0.7859032635 H 0.3325750000 0 C3_1 C -0.9362552097 -0.4293166685 -0.8134474745 C3 -0.3694294000 2 C7_1 C -0.9164063054 -0.4799518751 -0.9651512086 C3 -0.1393062000 2 N1_1 N -0.9338170408 -0.3250131403 -0.7229398319 N 0.6580224000 2 C4_1 C -0.9661912783 -0.5802588737 -0.8378740642 C3 -0.0094750000 2 C6_1 C -0.9461174688 -0.6271384731 -0.9877277182 C3 -0.1201610000 2 H7_1 H -0.8982097324 -0.4343759251 -1.0175823411 H 0.1201610000 0 O0_1 O -0.9572139251 -0.3861762513 -0.6704778075 O1 -0.3770620000 2 O1_1 O -0.9081932218 -0.1689080406 -0.6979091321 O1 -0.3770620000 2 C5_1 C -0.9712163202 -0.6807871878 -0.9239544191 C3 -0.1201610000 2 H4_1 H -0.9853053604 -0.6139946782 -0.7872837698 H 0.1201610000 0 H6_1 H -0.9498009108 -0.6991642777 -1.0563528025 H 0.1201610000 0 H5_1 H -0.9946142632 -0.7960001623 -0.9413837136 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_664 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.8697334854 _cell_length_b 5.4762968020 _cell_length_c 14.8067186959 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.8524424691 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7790216455 0.6151118140 -0.0249255896 S2 -0.0456008000 3 C8_0 C -0.7915036871 0.7381388396 -0.1289128678 C3 0.4517458000 2 C11_0 C -0.8655544478 0.4006260958 -0.0239634238 C3 0.0995224000 2 N0_0 N -0.7423053438 0.9255772698 -0.1776643165 N -0.5066723000 2 C9_0 C -0.8618955101 0.6160589410 -0.1608132721 C3 -0.4854364000 2 C1_0 C -0.8910612571 0.2262920561 0.0543613633 C4 -0.1639421000 3 C10_0 C -0.9026488226 0.4242700174 -0.1006653064 C3 -0.1193350000 2 C2_0 C -0.6761960461 1.0781970282 -0.1585590041 C3 0.4659746000 2 H0_0 H -0.7585489394 0.9685623029 -0.2405744226 H 0.3325750000 0 C0_0 C -0.8909005034 0.6879107895 -0.2415109498 C2 0.5043514000 1 H1_0 H -0.9455088121 0.1041524001 0.0416398087 H 0.0677642000 0 H2_0 H -0.9161518186 0.3227767718 0.1198772559 H 0.0677642000 0 H3_0 H -0.8326696289 0.1139120562 0.0638199465 H 0.0677642000 0 H8_0 H -0.9590486163 0.3132919103 -0.1144037800 H 0.1201610000 0 C3_0 C -0.6422460760 1.2765348912 -0.2199027784 C3 -0.3694294000 2 C7_0 C -0.6381829254 1.0550038430 -0.0789006250 C3 -0.1393062000 2 N2_0 N -0.9147904019 0.7544847045 -0.3078410548 N -0.4826460000 1 N1_0 N -0.6754934677 1.3258229672 -0.3022766281 N 0.6580224000 2 C4_0 C -0.5742055297 1.4353616612 -0.2011473907 C3 -0.0094750000 2 C6_0 C -0.5708667219 1.2124979340 -0.0623508769 C3 -0.1201610000 2 H7_0 H -0.6623524736 0.9126687870 -0.0284690942 H 0.1201610000 0 O0_0 O -0.7299109736 1.1752106881 -0.3277810403 O1 -0.3770620000 2 O1_0 O -0.6495164324 1.5145921961 -0.3477010295 O1 -0.3770620000 2 C5_0 C -0.5376811043 1.4037257959 -0.1236229331 C3 -0.1201610000 2 H4_0 H -0.5514626764 1.5821426055 -0.2500774802 H 0.1201610000 0 H6_0 H -0.5439998368 1.1854454331 -0.0000859248 H 0.1201610000 0 H5_0 H -0.4836469238 1.5243243177 -0.1105894094 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_665 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.0877569454 _cell_length_b 3.8375831432 _cell_length_c 15.2600201705 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.8941618328 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3302204817 0.4282922064 0.6133055929 S2 -0.0456008000 3 C8_0 C 0.3243625146 0.5326747356 0.5122093909 C3 0.4517458000 2 C11_0 C 0.3505111442 0.5732870890 0.5803698910 C3 0.0995224000 2 N0_0 N 0.3091094430 0.4553461328 0.4882636928 N -0.5066723000 2 C9_0 C 0.3378619036 0.6767617265 0.4550953753 C3 -0.4854364000 2 C1_0 C 0.3627070996 0.5704467667 0.6439325345 C4 -0.1639421000 3 C10_0 C 0.3526437024 0.6951848727 0.4950921108 C3 -0.1193350000 2 C2_0 C 0.2943951639 0.3744667503 0.5426794251 C3 0.4659746000 2 H0_0 H 0.3085094778 0.4153792573 0.4219453166 H 0.3325750000 0 C0_0 C 0.3370206443 0.8005841111 0.3689930113 C2 0.5043514000 1 H1_0 H 0.3745484112 0.6872204907 0.6127548594 H 0.0677642000 0 H2_0 H 0.3652892559 0.3052176098 0.6651467876 H 0.0677642000 0 H3_0 H 0.3578238508 0.7183181524 0.7041455716 H 0.0677642000 0 H8_0 H 0.3643360407 0.8026297948 0.4611987993 H 0.1201610000 0 C3_0 C 0.2809196538 0.2076401894 0.5087800069 C3 -0.3694294000 2 C7_0 C 0.2918180456 0.4517140890 0.6342332179 C3 -0.1393062000 2 N2_0 N 0.3367019156 0.9136337874 0.2979582425 N -0.4826460000 1 N1_0 N 0.2819327737 0.1138613509 0.4170028193 N 0.6580224000 2 C4_0 C 0.2660625851 0.1214642292 0.5652691122 C3 -0.0094750000 2 C6_0 C 0.2771014648 0.3650529125 0.6887882201 C3 -0.1201610000 2 H7_0 H 0.3012973080 0.5937397195 0.6627372022 H 0.1201610000 0 O0_0 O 0.2707228797 -0.0720997432 0.3941345282 O1 -0.3770620000 2 O1_0 O 0.2941236103 0.2216424106 0.3615827402 O1 -0.3770620000 2 C5_0 C 0.2641079033 0.1977385743 0.6546715472 C3 -0.1201610000 2 H4_0 H 0.2562531658 -0.0084934035 0.5367421002 H 0.1201610000 0 H6_0 H 0.2758410319 0.4287230463 0.7590320104 H 0.1201610000 0 H5_0 H 0.2525159131 0.1313271564 0.6975687808 H 0.1201610000 0 H8_1 H 0.3830909383 0.1817857447 0.4954561798 H 0.1201610000 0 C10_1 C 0.3951053648 0.2820204144 0.4638215726 C3 -0.1193350000 2 C9_1 C 0.4094942732 0.2919127305 0.5068466986 C3 -0.4854364000 2 C11_1 C 0.3978727601 0.4111126149 0.3792261570 C3 0.0995224000 2 C0_1 C 0.4100495802 0.1668240367 0.5930092455 C2 0.5043514000 1 C8_1 C 0.4234489158 0.4362536323 0.4527374306 C3 0.4517458000 2 S0_1 S 0.4184596014 0.5474872060 0.3504215943 S2 -0.0456008000 3 C1_1 C 0.3859281855 0.4392351945 0.3147481724 C4 -0.1639421000 3 N2_1 N 0.4107697081 0.0589905094 0.6641636208 N -0.4826460000 1 N0_1 N 0.4384905360 0.4789723330 0.4815930738 N -0.5066723000 2 H1_1 H 0.3837880423 0.7114218601 0.2973270243 H 0.0677642000 0 H2_1 H 0.3738834997 0.3245776078 0.3435712615 H 0.0677642000 0 H3_1 H 0.3907435301 0.3026841661 0.2527110777 H 0.0677642000 0 C2_1 C 0.4534046224 0.6158159588 0.4415290293 C3 0.4659746000 2 H0_1 H 0.4391235691 0.4005509667 0.5460765950 H 0.3325750000 0 C3_1 C 0.4671316307 0.6419407747 0.4901057937 C3 -0.3694294000 2 C7_1 C 0.4562350400 0.7369479501 0.3529713267 C3 -0.1393062000 2 N1_1 N 0.4661687193 0.5271003198 0.5803555058 N 0.6580224000 2 C4_1 C 0.4825282227 0.7797266076 0.4498922981 C3 -0.0094750000 2 C6_1 C 0.4714583033 0.8766310366 0.3152052974 C3 -0.1201610000 2 H7_1 H 0.4464718973 0.7183281181 0.3118989482 H 0.1201610000 0 O0_1 O 0.4530106387 0.3772560256 0.6183286156 O1 -0.3770620000 2 O1_1 O 0.4783611426 0.5742249962 0.6196083583 O1 -0.3770620000 2 C5_1 C 0.4847996133 0.8985355979 0.3634608789 C3 -0.1201610000 2 H4_1 H 0.4925915597 0.7851256017 0.4891109072 H 0.1201610000 0 H6_1 H 0.4729296077 0.9664832593 0.2466877464 H 0.1201610000 0 H5_1 H 0.4968124253 1.0064864189 0.3340534788 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_666 _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 40.4963887745 _cell_length_b 3.8735977215 _cell_length_c 15.0638343098 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.0756591951 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8395198970 0.9161006680 -0.7608613653 S2 -0.0456008000 3 C8_0 C -0.8487431579 1.0507627380 -0.8682541140 C3 0.4517458000 2 C11_0 C -0.7984132879 1.0406307786 -0.7659432449 C3 0.0995224000 2 N0_0 N -0.8783806163 1.0221657777 -0.9145644549 N -0.5066723000 2 C9_0 C -0.8206725804 1.1956305005 -0.9057805377 C3 -0.4854364000 2 C1_0 C -0.7750407824 0.9876732988 -0.6885780157 C4 -0.1639421000 3 C10_0 C -0.7923208498 1.1838707339 -0.8467194995 C3 -0.1193350000 2 C2_0 C -0.9081110167 0.8840873832 -0.8923172632 C3 0.4659746000 2 H0_0 H -0.8790777216 1.1075590598 -0.9798975953 H 0.3325750000 0 C0_0 C -0.8214249004 1.3435655371 -0.9911493875 C2 0.5043514000 1 H1_0 H -0.7720101566 0.7120764599 -0.6732648144 H 0.0677642000 0 H2_0 H -0.7841134149 1.1135638095 -0.6288393868 H 0.0677642000 0 H3_0 H -0.7507915815 1.0930313260 -0.7039402741 H 0.0677642000 0 H8_0 H -0.7681963669 1.2812160628 -0.8638782265 H 0.1201610000 0 C3_0 C -0.9347533767 0.8639314716 -0.9575518517 C3 -0.3694294000 2 C7_0 C -0.9144329024 0.7556300634 -0.8067986979 C3 -0.1393062000 2 N2_0 N -0.8226938460 1.4723793387 -1.0616105771 N -0.4826460000 1 N1_0 N -0.9321769717 0.9879095163 -1.0468206325 N 0.6580224000 2 C4_0 C -0.9653745489 0.7229694573 -0.9357989364 C3 -0.0094750000 2 C6_0 C -0.9446647331 0.6127059774 -0.7873568005 C3 -0.1201610000 2 H7_0 H -0.8956686568 0.7721073380 -0.7535090413 H 0.1201610000 0 O0_0 O -0.9559176569 0.9467555524 -1.1009109452 O1 -0.3770620000 2 O1_0 O -0.9059836439 1.1399380659 -1.0689718044 O1 -0.3770620000 2 C5_0 C -0.9705273421 0.5954815486 -0.8518772430 C3 -0.1201610000 2 H4_0 H -0.9848196928 0.7216444792 -0.9873747240 H 0.1201610000 0 H6_0 H -0.9480938585 0.5166563709 -0.7203649380 H 0.1201610000 0 H5_0 H -0.9943777910 0.4849922488 -0.8367423469 H 0.1201610000 0 H4_1 H -0.7315714713 0.6825262680 -0.8869624330 H 0.1201610000 0 C4_1 C -0.7129572997 0.6947190552 -0.9371313282 C3 -0.0094750000 2 C3_1 C -0.6822885466 0.8416362700 -0.9120407069 C3 -0.3694294000 2 C5_1 C -0.7190495800 0.5756070259 -1.0224908925 C3 -0.1201610000 2 N1_1 N -0.6785532771 0.9579814120 -0.8218493722 N 0.6580224000 2 C2_1 C -0.6566804783 0.8745859226 -0.9748777857 C3 0.4659746000 2 C6_1 C -0.6941856389 0.6055367341 -1.0847754892 C3 -0.1201610000 2 H5_1 H -0.7428993460 0.4622101922 -1.0411762317 H 0.1201610000 0 O0_1 O -0.7012011868 0.9018199916 -0.7698048200 O1 -0.3770620000 2 O1_1 O -0.6525544236 1.1182210086 -0.7966686344 O1 -0.3770620000 2 N0_1 N -0.6270163366 1.0184197586 -0.9487750946 N -0.5066723000 2 C7_1 C -0.6639191608 0.7528238065 -1.0618386425 C3 -0.1393062000 2 H6_1 H -0.6984994251 0.5144129334 -1.1526211185 H 0.1201610000 0 C8_1 C -0.5978350665 1.0579887636 -0.9908967759 C3 0.4517458000 2 H0_1 H -0.6272108507 1.0989137913 -0.8830114677 H 0.3325750000 0 H7_1 H -0.6459248654 0.7793818463 -1.1132923431 H 0.1201610000 0 S0_1 S -0.5887450011 0.9319565939 -1.0972438193 S2 -0.0456008000 3 C9_1 C -0.5700051083 1.2085526306 -0.9481337691 C3 -0.4854364000 2 C11_1 C -0.5478899283 1.0681059510 -1.0847343073 C3 0.0995224000 2 C0_1 C -0.5708989118 1.3472278351 -0.8619572295 C2 0.5043514000 1 C10_1 C -0.5419001415 1.2090974003 -1.0024626562 C3 -0.1193350000 2 C1_1 C -0.5245327539 1.0289404711 -1.1582113061 C4 -0.1639421000 3 N2_1 N -0.5725994439 1.4660847257 -0.7907172504 N -0.4826460000 1 H8_1 H -0.5180032704 1.3115438944 -0.9804337759 H 0.1201610000 0 H1_1 H -0.5005659243 1.1423140027 -1.1381242939 H 0.0677642000 0 H2_1 H -0.5340553750 1.1593143165 -1.2185948378 H 0.0677642000 0 H3_1 H -0.5206282096 0.7568405791 -1.1754499533 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_667 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7789106919 _cell_length_b 12.3340193219 _cell_length_c 14.0414070045 _cell_angle_alpha 64.0231966943 _cell_angle_beta 93.3219533143 _cell_angle_gamma 89.4305971245 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5138722156 0.8838323159 0.3432054946 S2 -0.0456008000 3 C8_0 C 0.3387592819 0.8128429336 0.4111692552 C3 0.4517458000 2 C11_0 C 0.4648554761 1.0169025211 0.3516229598 C3 0.0995224000 2 N0_0 N 0.2947553410 0.6961596286 0.4377075142 N -0.5066723000 2 C9_0 C 0.2460300903 0.8911390555 0.4397362138 C3 -0.4854364000 2 C1_0 C 0.5776412845 1.1220425741 0.3045539713 C4 -0.1639421000 3 C10_0 C 0.3198845715 1.0068820376 0.4052259840 C3 -0.1193350000 2 C2_0 C 0.3403536072 0.6176607807 0.3974914254 C3 0.4659746000 2 H0_0 H 0.2119613554 0.6573770657 0.4978967398 H 0.3325750000 0 C0_0 C 0.0949244673 0.8571906470 0.4947909620 C2 0.5043514000 1 H1_0 H 0.5825838743 1.1541292476 0.2184476428 H 0.0677642000 0 H2_0 H 0.7108275401 1.0993111312 0.3397785939 H 0.0677642000 0 H3_0 H 0.5281129168 1.1960215797 0.3199373632 H 0.0677642000 0 H8_0 H 0.2638620299 1.0792405126 0.4195357509 H 0.1201610000 0 C3_0 C 0.2851765858 0.4957964530 0.4448648812 C3 -0.3694294000 2 C7_0 C 0.4395330209 0.6510175093 0.3083816861 C3 -0.1393062000 2 N2_0 N -0.0298490797 0.8265098486 0.5411871320 N -0.4826460000 1 N1_0 N 0.1942047512 0.4478499755 0.5397466242 N 0.6580224000 2 C4_0 C 0.3216015309 0.4158603206 0.4010011312 C3 -0.0094750000 2 C6_0 C 0.4775051963 0.5702355884 0.2678969190 C3 -0.1201610000 2 H7_0 H 0.4833780388 0.7426011061 0.2680414153 H 0.1201610000 0 O0_0 O 0.1699895006 0.3376235439 0.5840580759 O1 -0.3770620000 2 O1_0 O 0.1421069474 0.5177046280 0.5776399307 O1 -0.3770620000 2 C5_0 C 0.4171258844 0.4524652014 0.3130216551 C3 -0.1201610000 2 H4_0 H 0.2708131007 0.3258619338 0.4379562555 H 0.1201610000 0 H6_0 H 0.5512463718 0.6006558752 0.1977764231 H 0.1201610000 0 H5_0 H 0.4435263517 0.3910746200 0.2783243641 H 0.1201610000 0 O0_1 O 0.6602040796 1.0426512309 0.1122553979 O1 -0.3770620000 2 N1_1 N 0.6810182062 0.9878243012 0.0572900951 N 0.6580224000 2 O1_1 O 0.6237254054 0.8832048271 0.0834612813 O1 -0.3770620000 2 C3_1 C 0.7731504409 1.0433169109 -0.0366690287 C3 -0.3694294000 2 C2_1 C 0.8216325676 0.9802078031 -0.0963541086 C3 0.4659746000 2 C4_1 C 0.8192367868 1.1631982158 -0.0664169770 C3 -0.0094750000 2 N0_1 N 0.7701945894 0.8650758168 -0.0693989826 N -0.5066723000 2 C7_1 C 0.9231923113 1.0423701024 -0.1827286503 C3 -0.1393062000 2 C5_1 C 0.9186211652 1.2208176474 -0.1515448399 C3 -0.1201610000 2 H4_1 H 0.7731358721 1.2086258817 -0.0210357954 H 0.1201610000 0 C8_1 C 0.8243671018 0.7801776736 -0.1005823137 C3 0.4517458000 2 H0_1 H 0.6862484983 0.8380405347 -0.0093567047 H 0.3325750000 0 C6_1 C 0.9718471305 1.1591815102 -0.2091101355 C3 -0.1201610000 2 H7_1 H 0.9607164212 0.9986903995 -0.2312776000 H 0.1201610000 0 H5_1 H 0.9533083970 1.3139727918 -0.1751318692 H 0.1201610000 0 S0_1 S 1.0129543408 0.7793608485 -0.1595497692 S2 -0.0456008000 3 C9_1 C 0.7384439605 0.6730435253 -0.0784053973 C3 -0.4854364000 2 H6_1 H 1.0493693497 1.2049121659 -0.2766865606 H 0.1201610000 0 C11_1 C 0.9794251574 0.6376337974 -0.1541331136 C3 0.0995224000 2 C0_1 C 0.5779848789 0.6521449010 -0.0330527678 C2 0.5043514000 1 C10_1 C 0.8293426487 0.5925959049 -0.1084197287 C3 -0.1193350000 2 C1_1 C 1.1070213280 0.5833549787 -0.1978716544 C4 -0.1639421000 3 N2_1 N 0.4434341200 0.6389326943 0.0032650199 N -0.4826460000 1 H8_1 H 0.7818911827 0.5048215956 -0.0954194622 H 0.1201610000 0 H1_1 H 1.0708529071 0.4916274195 -0.1821529387 H 0.0677642000 0 H2_1 H 1.1105752734 0.6357412042 -0.2843092828 H 0.0677642000 0 H3_1 H 1.2376980886 0.5780264556 -0.1612662874 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_668 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.4858715704 _cell_length_b 17.6936547243 _cell_length_c 16.0971487567 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.8024669790 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6674604076 0.5365589213 0.1048798304 S2 -0.0456008000 3 C8_0 C -0.8206281863 0.5355097050 0.1879713952 C3 0.4517458000 2 C11_0 C -0.6997537206 0.6310970867 0.0817978241 C3 0.0995224000 2 N0_0 N -0.8662662920 0.4780200385 0.2429860366 N -0.5066723000 2 C9_0 C -0.8954239178 0.6064568399 0.1959831274 C3 -0.4854364000 2 C1_0 C -0.5968515076 0.6695102481 0.0115024442 C4 -0.1639421000 3 C10_0 C -0.8250851586 0.6598591428 0.1353025162 C3 -0.1193350000 2 C2_0 C -0.8110298121 0.4061491454 0.2507887364 C3 0.4659746000 2 H0_0 H -0.9561544516 0.4905978548 0.2920723301 H 0.3325750000 0 C0_0 C -1.0261824069 0.6184993456 0.2590250029 C2 0.5043514000 1 H1_0 H -0.6410011857 0.7271377042 0.0043371919 H 0.0677642000 0 H2_0 H -0.5998047532 0.6398291452 -0.0483040964 H 0.0677642000 0 H3_0 H -0.4721168531 0.6720531211 0.0229214677 H 0.0677642000 0 H8_0 H -0.8670685201 0.7176413697 0.1308059517 H 0.1201610000 0 C3_0 C -0.8767933633 0.3606082108 0.3210470308 C3 -0.3694294000 2 C7_0 C -0.6908264819 0.3728604021 0.1924580672 C3 -0.1393062000 2 N2_0 N -1.1348248007 0.6236125732 0.3125146412 N -0.4826460000 1 N1_0 N -1.0078880375 0.3851072330 0.3810044431 N 0.6580224000 2 C4_0 C -0.8143350432 0.2886795294 0.3336456871 C3 -0.0094750000 2 C6_0 C -0.6329733994 0.3013061100 0.2056167951 C3 -0.1201610000 2 H7_0 H -0.6440256077 0.4035920486 0.1357611572 H 0.1201610000 0 O0_0 O -1.0703823786 0.3400028377 0.4355062039 O1 -0.3770620000 2 O1_0 O -1.0601282516 0.4520365828 0.3770076493 O1 -0.3770620000 2 C5_0 C -0.6916770114 0.2594610990 0.2774906527 C3 -0.1201610000 2 H4_0 H -0.8638743714 0.2568038772 0.3890025277 H 0.1201610000 0 H6_0 H -0.5398862317 0.2769487244 0.1597543788 H 0.1201610000 0 H5_0 H -0.6426428837 0.2041923829 0.2879022939 H 0.1201610000 0 O1_1 O -0.5261431168 0.6156338934 0.2709201457 O1 -0.3770620000 2 N1_1 N -0.5939450251 0.6011695676 0.3445422564 N 0.6580224000 2 O0_1 O -0.6665099249 0.6509357151 0.3893969419 O1 -0.3770620000 2 C3_1 C -0.5863795694 0.5255985511 0.3765980339 C3 -0.3694294000 2 C2_1 C -0.4805189146 0.4694139441 0.3356452929 C3 0.4659746000 2 C4_1 C -0.6862636308 0.5096478917 0.4518106297 C3 -0.0094750000 2 N0_1 N -0.3895226723 0.4856490286 0.2602563074 N -0.5066723000 2 C7_1 C -0.4762342474 0.3994215091 0.3771812464 C3 -0.1393062000 2 C5_1 C -0.6834604884 0.4392788520 0.4889211151 C3 -0.1201610000 2 H4_1 H -0.7646757648 0.5541017042 0.4802416023 H 0.1201610000 0 C8_1 C -0.2829763224 0.4443598251 0.2070182255 C3 0.4517458000 2 H0_1 H -0.4112771895 0.5403156527 0.2414255959 H 0.3325750000 0 C6_1 C -0.5755193365 0.3848554153 0.4515141301 C3 -0.1201610000 2 H7_1 H -0.3942690381 0.3556106298 0.3507996523 H 0.1201610000 0 H5_1 H -0.7615817940 0.4269045615 0.5470789751 H 0.1201610000 0 S0_1 S -0.2280686314 0.3509772215 0.2179254033 S2 -0.0456008000 3 C9_1 C -0.2028639871 0.4736483003 0.1312874283 C3 -0.4854364000 2 H6_1 H -0.5688575303 0.3297820531 0.4811830861 H 0.1201610000 0 C11_1 C -0.0981439934 0.3508711732 0.1236267969 C3 0.0995224000 2 C0_1 C -0.2246781547 0.5479300154 0.1036392244 C2 0.5043514000 1 C10_1 C -0.0983763720 0.4198670956 0.0855885981 C3 -0.1193350000 2 C1_1 C -0.0083082759 0.2813830884 0.0937066718 C4 -0.1639421000 3 N2_1 N -0.2419897725 0.6096087900 0.0798170503 N -0.4826460000 1 H8_1 H -0.0265844199 0.4318582217 0.0255913476 H 0.1201610000 0 H1_1 H 0.0703879092 0.2946655961 0.0353719898 H 0.0677642000 0 H2_1 H -0.0880370228 0.2351100813 0.0811380243 H 0.0677642000 0 H3_1 H 0.0656929868 0.2602308072 0.1393496370 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_669 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.6459415998 _cell_length_b 3.8579435043 _cell_length_c 15.1889858196 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.1524366957 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2034539934 0.5494833853 -0.9333328372 S2 -0.0456008000 3 C8_0 C -0.1984824519 0.4283179263 -1.0436708284 C3 0.4517458000 2 C11_0 C -0.2237077581 0.3998985270 -0.9263428409 C3 0.0995224000 2 N0_0 N -0.1838496949 0.4828531350 -1.0994290405 N -0.5066723000 2 C9_0 C -0.2121314720 0.2691179970 -1.0731023824 C3 -0.4854364000 2 C1_0 C -0.2356426721 0.4384476941 -0.8421776681 C4 -0.1639421000 3 C10_0 C -0.2263040077 0.2555331585 -1.0053256104 C3 -0.1193350000 2 C2_0 C -0.1692072015 0.6314585659 -1.0859042287 C3 0.4659746000 2 H0_0 H -0.1835655299 0.4147552657 -1.1657846389 H 0.3325750000 0 C0_0 C -0.2115067607 0.1404125736 -1.1602334944 C2 0.5043514000 1 H1_0 H -0.2475340680 0.3186060828 -0.8499764506 H 0.0677642000 0 H2_0 H -0.2378982023 0.7123544111 -0.8247127041 H 0.0677642000 0 H3_0 H -0.2308937381 0.3145312319 -0.7860581591 H 0.0677642000 0 H8_0 H -0.2378960691 0.1341877744 -1.0152890955 H 0.1201610000 0 C3_0 C -0.1563135355 0.6880022669 -1.1600920277 C3 -0.3694294000 2 C7_0 C -0.1658706975 0.7343891509 -1.0012005012 C3 -0.1393062000 2 N2_0 N -0.2106501822 0.0330527782 -1.2329849941 N -0.4826460000 1 N1_0 N -0.1577612910 0.5837897909 -1.2492171129 N 0.6580224000 2 C4_0 C -0.1413152752 0.8461054591 -1.1477826142 C3 -0.0094750000 2 C6_0 C -0.1510194624 0.8903899348 -0.9907505991 C3 -0.1201610000 2 H7_0 H -0.1748328156 0.6850184897 -0.9417893949 H 0.1201610000 0 O0_0 O -0.1462177832 0.6504557904 -1.3108050435 O1 -0.3770620000 2 O1_0 O -0.1705924572 0.4224027962 -1.2639830809 O1 -0.3770620000 2 C5_0 C -0.1386336488 0.9500448220 -1.0642322281 C3 -0.1201610000 2 H4_0 H -0.1319287366 0.8810622356 -1.2060979152 H 0.1201610000 0 H6_0 H -0.1490575835 0.9658792323 -0.9240537322 H 0.1201610000 0 H5_0 H -0.1270223227 1.0757043222 -1.0561063699 H 0.1201610000 0 H4_1 H -0.1171380864 0.5426371374 -0.9611015851 H 0.1201610000 0 C4_1 C -0.1075105880 0.6636301619 -0.9295627107 C3 -0.0094750000 2 C3_1 C -0.0924905068 0.7507377964 -0.9833713909 C3 -0.3694294000 2 C5_1 C -0.1098820625 0.7298431979 -0.8392353285 C3 -0.1201610000 2 N1_1 N -0.0910667474 0.6700553164 -1.0764934135 N 0.6580224000 2 C2_1 C -0.0792677734 0.9069513497 -0.9454367047 C3 0.4659746000 2 C6_1 C -0.0971859769 0.8899436117 -0.8014277998 C3 -0.1201610000 2 H5_1 H -0.1215635769 0.6573969360 -0.7989307603 H 0.1201610000 0 O0_1 O -0.0785643235 0.7764962308 -1.1292111619 O1 -0.3770620000 2 O1_1 O -0.1022460441 0.4976715838 -1.1035341567 O1 -0.3770620000 2 N0_1 N -0.0643967419 0.9858702079 -0.9972235977 N -0.5066723000 2 C7_1 C -0.0822843806 0.9761728986 -0.8530965145 C3 -0.1393062000 2 H6_1 H -0.0988604533 0.9493999469 -0.7305860742 H 0.1201610000 0 C8_1 C -0.0493626961 1.0552034621 -0.9707314463 C3 0.4517458000 2 H0_1 H -0.0647085186 0.9525083221 -1.0644346210 H 0.3325750000 0 H7_1 H -0.0729877655 1.1104826931 -0.8216750057 H 0.1201610000 0 S0_1 S -0.0438907941 0.9434749005 -0.8687955277 S2 -0.0456008000 3 C9_1 C -0.0357535883 1.1962840237 -1.0266380845 C3 -0.4854364000 2 C11_1 C -0.0235787723 1.0804866936 -0.8999605876 C3 0.0995224000 2 C0_1 C -0.0364603144 1.3211337365 -1.1131143963 C2 0.5043514000 1 C10_1 C -0.0211840229 1.2062639387 -0.9851832362 C3 -0.1193350000 2 C1_1 C -0.0115493058 1.0653016496 -0.8355420994 C4 -0.1639421000 3 N2_1 N -0.0368752581 1.4322856170 -1.1845256885 N -0.4826460000 1 H8_1 H -0.0094164994 1.3091339154 -1.0179699174 H 0.1201610000 0 H1_1 H 0.0003082053 1.1796212979 -0.8656550472 H 0.0677642000 0 H2_1 H -0.0163210169 1.2079067462 -0.7743395645 H 0.0677642000 0 H3_1 H -0.0092334095 0.7979773644 -0.8158372061 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_670 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1954869460 _cell_length_b 7.7940076984 _cell_length_c 21.4868695648 _cell_angle_alpha 75.0383983139 _cell_angle_beta 90.2276249306 _cell_angle_gamma 65.8365617297 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7790190771 0.3904132907 0.5448680131 S2 -0.0456008000 3 C8_0 C 0.9974404773 0.2092431063 0.5628527453 C3 0.4517458000 2 C11_0 C 0.7453191423 0.3582254687 0.6261548714 C3 0.0995224000 2 N0_0 N 1.1126104710 0.1414217376 0.5197396883 N -0.5066723000 2 C9_0 C 1.0428715248 0.1315748461 0.6304380832 C3 -0.4854364000 2 C1_0 C 0.5685848644 0.4766908916 0.6446743772 C4 -0.1639421000 3 C10_0 C 0.8975116186 0.2166565103 0.6653701702 C3 -0.1193350000 2 C2_0 C 1.0989579690 0.2008280811 0.4533877033 C3 0.4659746000 2 H0_0 H 1.2341707004 0.0213441294 0.5392262205 H 0.3325750000 0 C0_0 C 1.2148498419 -0.0108022810 0.6605243046 C2 0.5043514000 1 H1_0 H 0.5731971544 0.4334222864 0.6976330246 H 0.0677642000 0 H2_0 H 0.4593741865 0.4543342498 0.6233385181 H 0.0677642000 0 H3_0 H 0.5341888188 0.6340299277 0.6287808179 H 0.0677642000 0 H8_0 H 0.9066553648 0.1729026812 0.7181149057 H 0.1201610000 0 C3_0 C 1.2410437879 0.0961998779 0.4200554107 C3 -0.3694294000 2 C7_0 C 0.9495135907 0.3652373213 0.4142709560 C3 -0.1393062000 2 N2_0 N 1.3583152104 -0.1257417067 0.6865671467 N -0.4826460000 1 N1_0 N 1.3984525040 -0.0761666639 0.4532111781 N 0.6580224000 2 C4_0 C 1.2318567699 0.1599231686 0.3521784275 C3 -0.0094750000 2 C6_0 C 0.9425138210 0.4232773256 0.3473556272 C3 -0.1201610000 2 H7_0 H 0.8387118501 0.4518614920 0.4366976662 H 0.1201610000 0 O0_0 O 1.4147400926 -0.1398700393 0.5146530553 O1 -0.3770620000 2 O1_0 O 1.5159695139 -0.1617389029 0.4215308199 O1 -0.3770620000 2 C5_0 C 1.0842587819 0.3221502251 0.3155768330 C3 -0.1201610000 2 H4_0 H 1.3461065905 0.0793181927 0.3298333682 H 0.1201610000 0 H6_0 H 0.8247253030 0.5517448234 0.3193234298 H 0.1201610000 0 H5_0 H 1.0804398111 0.3723513159 0.2631532335 H 0.1201610000 0 H3_1 H 0.5043655941 0.1193979851 0.7409766663 H 0.0677642000 0 C1_1 C 0.5855043052 0.0547860397 0.7887887368 C4 -0.1639421000 3 C11_1 C 0.4767200396 -0.0023045070 0.8385014603 C3 0.0995224000 2 H1_1 H 0.6284387536 0.1616351780 0.7994036006 H 0.0677642000 0 H2_1 H 0.7082054756 -0.0728576737 0.7866678809 H 0.0677642000 0 S0_1 S 0.5723472764 -0.1305192975 0.9184439972 S2 -0.0456008000 3 C10_1 C 0.2999973021 0.0298939792 0.8305609525 C3 -0.1193350000 2 C8_1 C 0.3756170773 -0.1464578831 0.9413263906 C3 0.4517458000 2 C9_1 C 0.2394481423 -0.0507710985 0.8882686799 C3 -0.4854364000 2 H8_1 H 0.2142789776 0.1066989676 0.7843281590 H 0.1201610000 0 N0_1 N 0.3503081937 -0.2411846069 1.0011253532 N -0.5066723000 2 C0_1 C 0.0657092899 -0.0447154751 0.8915381223 C2 0.5043514000 1 C2_1 C 0.4626410237 -0.3411979604 1.0583480132 C3 0.4659746000 2 H0_1 H 0.2252364236 -0.2436552599 1.0054469660 H 0.3325750000 0 N2_1 N -0.0782829110 -0.0413501642 0.8943747495 N -0.4826460000 1 C3_1 C 0.3988669637 -0.4283226882 1.1144924396 C3 -0.3694294000 2 C7_1 C 0.6425275175 -0.3642608260 1.0660768221 C3 -0.1393062000 2 N1_1 N 0.2201557282 -0.4180121916 1.1136241098 N 0.6580224000 2 C4_1 C 0.5121140877 -0.5314677610 1.1736407813 C3 -0.0094750000 2 C6_1 C 0.7516905081 -0.4654623973 1.1248592414 C3 -0.1201610000 2 H7_1 H 0.6990013152 -0.3014771601 1.0255387513 H 0.1201610000 0 O0_1 O 0.1169210737 -0.3437635208 1.0605805827 O1 -0.3770620000 2 O1_1 O 0.1696397993 -0.4843836622 1.1655052873 O1 -0.3770620000 2 C5_1 C 0.6869707449 -0.5503959237 1.1791137699 C3 -0.1201610000 2 H4_1 H 0.4603254020 -0.5997984137 1.2145039910 H 0.1201610000 0 H6_1 H 0.8891668013 -0.4781667581 1.1282251753 H 0.1201610000 0 H5_1 H 0.7734292089 -0.6335778464 1.2250811546 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_671 _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 30.5271166920 _cell_length_b 3.9516491599 _cell_length_c 19.6528827522 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3209177237 -0.0609280397 0.4591632494 S2 -0.0456008000 3 C8_0 C 0.2681934439 0.0807643888 0.4443669718 C3 0.4517458000 2 C11_0 C 0.3082216117 -0.2039336680 0.5404648838 C3 0.0995224000 2 N0_0 N 0.2529755447 0.2432936824 0.3873783637 N -0.5066723000 2 C9_0 C 0.2415832535 0.0149465817 0.5010877729 C3 -0.4854364000 2 C1_0 C 0.3431048089 -0.3516382010 0.5843512719 C4 -0.1639421000 3 C10_0 C 0.2649539564 -0.1489278088 0.5547689514 C3 -0.1193350000 2 C2_0 C 0.2734231253 0.3365246391 0.3282611052 C3 0.4659746000 2 H0_0 H 0.2207174969 0.3256508215 0.3884898619 H 0.3325750000 0 C0_0 C 0.1978952323 0.1286097817 0.5059069262 C2 0.5043514000 1 H1_0 H 0.3609811629 -0.5554220356 0.5584618626 H 0.0677642000 0 H2_0 H 0.3285673263 -0.4540079212 0.6310209667 H 0.0677642000 0 H3_0 H 0.3675370640 -0.1594511535 0.5984737388 H 0.0677642000 0 H8_0 H 0.2497637516 -0.2205369895 0.6026754641 H 0.1201610000 0 C3_0 C 0.2501500829 0.5273264425 0.2776885305 C3 -0.3694294000 2 C7_0 C 0.3172517361 0.2516528422 0.3130450922 C3 -0.1393062000 2 N2_0 N 0.1622144693 0.2357991403 0.5105245605 N -0.4826460000 1 N1_0 N 0.2060288513 0.6411408571 0.2872008074 N 0.6580224000 2 C4_0 C 0.2704379769 0.6193329966 0.2162387260 C3 -0.0094750000 2 C6_0 C 0.3363965463 0.3436295856 0.2520952258 C3 -0.1201610000 2 H7_0 H 0.3370753852 0.1046210897 0.3481868024 H 0.1201610000 0 O0_0 O 0.1854267585 0.5585348084 0.3406506719 O1 -0.3770620000 2 O1_0 O 0.1887475690 0.8232029414 0.2427613454 O1 -0.3770620000 2 C5_0 C 0.3132246092 0.5282110918 0.2027957453 C3 -0.1201610000 2 H4_0 H 0.2512175140 0.7660926453 0.1802386630 H 0.1201610000 0 H6_0 H 0.3701859907 0.2663622768 0.2436082671 H 0.1201610000 0 H5_0 H 0.3285361685 0.6017798650 0.1549395391 H 0.1201610000 0 N2_1 N 0.4109140474 -0.1578786335 0.3341034179 N -0.4826460000 1 C0_1 C 0.4486425185 -0.1049059830 0.3366102797 C2 0.5043514000 1 C9_1 C 0.4941629955 -0.0468228416 0.3383732068 C3 -0.4854364000 2 C8_1 C 0.5207283810 -0.1287332542 0.3942415303 C3 0.4517458000 2 C10_1 C 0.5186172938 0.0890310865 0.2828118376 C3 -0.1193350000 2 S0_1 S 0.5749265061 -0.0373617803 0.3762771572 S2 -0.0456008000 3 N0_1 N 0.5044600212 -0.2764651080 0.4522002889 N -0.5066723000 2 C11_1 C 0.5626439465 0.1092922710 0.2950008123 C3 0.0995224000 2 H8_1 H 0.5035679368 0.1727994545 0.2355757494 H 0.1201610000 0 C2_1 C 0.5231711910 -0.3392724004 0.5142540289 C3 0.4659746000 2 H0_1 H 0.4723997073 -0.3628709986 0.4503633998 H 0.3325750000 0 C1_1 C 0.5978555449 0.2328355664 0.2488672136 C4 -0.1639421000 3 C3_1 C 0.4990183386 -0.5182241709 0.5656063277 C3 -0.3694294000 2 C7_1 C 0.5658598906 -0.2316747380 0.5318013012 C3 -0.1393062000 2 H1_1 H 0.6176138002 0.0220251594 0.2290099204 H 0.0677642000 0 H2_1 H 0.6204768854 0.4068757061 0.2744598120 H 0.0677642000 0 H3_1 H 0.5831286778 0.3653642340 0.2054512439 H 0.0677642000 0 N1_1 N 0.4559111399 -0.6517185284 0.5542170572 N 0.6580224000 2 C4_1 C 0.5173734800 -0.5779801547 0.6299870039 C3 -0.0094750000 2 C6_1 C 0.5832293761 -0.2942137400 0.5955373493 C3 -0.1201610000 2 H7_1 H 0.5858019092 -0.0892987741 0.4959828201 H 0.1201610000 0 O0_1 O 0.4369545700 -0.5964977021 0.4979480828 O1 -0.3770620000 2 O1_1 O 0.4380872503 -0.8236572603 0.5997622492 O1 -0.3770620000 2 C5_1 C 0.5591597266 -0.4685753221 0.6454010149 C3 -0.1201610000 2 H4_1 H 0.4975439547 -0.7152027536 0.6667281294 H 0.1201610000 0 H6_1 H 0.6161815052 -0.2018415447 0.6059942733 H 0.1201610000 0 H5_1 H 0.5729254403 -0.5198742028 0.6955104320 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_672 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8741167507 _cell_length_b 7.3791720594 _cell_length_c 41.1297975023 _cell_angle_alpha 87.6923404894 _cell_angle_beta 90.3549432928 _cell_angle_gamma 88.6028869022 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5159236080 0.3268649777 0.9112795948 S2 -0.0456008000 3 C8_0 C 0.6576337761 0.5422046462 0.9009012223 C3 0.4517458000 2 C11_0 C 0.6171715987 0.3482178891 0.9520992364 C3 0.0995224000 2 N0_0 N 0.6167790450 0.6275796818 0.8706890358 N -0.5066723000 2 C9_0 C 0.7829982868 0.6259204244 0.9283039276 C3 -0.4854364000 2 C1_0 C 0.5617378373 0.1958133269 0.9762491017 C4 -0.1639421000 3 C10_0 C 0.7537444124 0.5140663410 0.9572867592 C3 -0.1193350000 2 C2_0 C 0.6030660652 0.5495424300 0.8409284537 C3 0.4659746000 2 H0_0 H 0.5476579992 0.7636824084 0.8694894288 H 0.3325750000 0 C0_0 C 0.9348942877 0.7977004925 0.9269173573 C2 0.5043514000 1 H1_0 H 0.2886015365 0.1601572528 0.9776640890 H 0.0677642000 0 H2_0 H 0.6483652719 0.2336389755 1.0004599426 H 0.0677642000 0 H3_0 H 0.7052882625 0.0729739085 0.9694891770 H 0.0677642000 0 H8_0 H 0.8363139816 0.5561906681 0.9810626983 H 0.1201610000 0 C3_0 C 0.4571178999 0.6460522412 0.8130800835 C3 -0.3694294000 2 C7_0 C 0.7353345193 0.3723726505 0.8363505531 C3 -0.1393062000 2 N2_0 N 1.0707571785 0.9379097161 0.9259909236 N -0.4826460000 1 N1_0 N 0.3125363401 0.8263682704 0.8146653694 N 0.6580224000 2 C4_0 C 0.4424666869 0.5644528866 0.7828423130 C3 -0.0094750000 2 C6_0 C 0.7236559829 0.2954234040 0.8062399056 C3 -0.1201610000 2 H7_0 H 0.8580526739 0.2966075941 0.8567329543 H 0.1201610000 0 O0_0 O 0.3497158649 0.9125064921 0.8403714487 O1 -0.3770620000 2 O1_0 O 0.1504279265 0.8941785888 0.7905965895 O1 -0.3770620000 2 C5_0 C 0.5746045396 0.3911919589 0.7792354690 C3 -0.1201610000 2 H4_0 H 0.3236629088 0.6413329998 0.7624808508 H 0.1201610000 0 H6_0 H 0.8383589485 0.1604425209 0.8036417622 H 0.1201610000 0 H5_0 H 0.5657556359 0.3318754636 0.7554685825 H 0.1201610000 0 H5_1 H 0.5480552739 0.0189701183 0.7414236282 H 0.1201610000 0 C5_1 C 0.6618347417 -0.0127421592 0.7181241221 C3 -0.1201610000 2 C4_1 C 0.8148161600 -0.1812119526 0.7141518470 C3 -0.0094750000 2 C6_1 C 0.6525508921 0.1142893004 0.6917381691 C3 -0.1201610000 2 C3_1 C 0.9569124157 -0.2273865628 0.6841610186 C3 -0.3694294000 2 H4_1 H 0.8288776550 -0.2826069213 0.7340350436 H 0.1201610000 0 C7_1 C 0.7931419214 0.0721354437 0.6620103838 C3 -0.1393062000 2 H6_1 H 0.5308843024 0.2477541264 0.6942357258 H 0.1201610000 0 N1_1 N 1.1165380836 -0.4045083982 0.6829090409 N 0.6580224000 2 C2_1 C 0.9478656128 -0.0997015395 0.6568811845 C3 0.4659746000 2 H7_1 H 0.7815764943 0.1754853447 0.6424094954 H 0.1201610000 0 O0_1 O 1.2486958989 -0.4550500581 0.6565135789 O1 -0.3770620000 2 O1_1 O 1.1265558581 -0.5055267960 0.7079899449 O1 -0.3770620000 2 N0_1 N 1.0855173965 -0.1476526188 0.6277583714 N -0.5066723000 2 C8_1 C 1.1093763814 -0.0560503424 0.5982441465 C3 0.4517458000 2 H0_1 H 1.1834502729 -0.2799924182 0.6291551409 H 0.3325750000 0 S0_1 S 0.9623052082 0.1619925101 0.5881573606 S2 -0.0456008000 3 C9_1 C 1.2608290488 -0.1350974180 0.5711285444 C3 -0.4854364000 2 C11_1 C 1.0900019393 0.1477430327 0.5478636950 C3 0.0995224000 2 C0_1 C 1.4198935350 -0.3086998390 0.5725390385 C2 0.5043514000 1 C10_1 C 1.2439327335 -0.0173642283 0.5427609857 C3 -0.1193350000 2 C1_1 C 1.0300155144 0.3027439420 0.5239889496 C4 -0.1639421000 3 N2_1 N 1.5581403539 -0.4518643481 0.5740664789 N -0.4826460000 1 H8_1 H 1.3441710889 -0.0558969026 0.5193405781 H 0.1201610000 0 H1_1 H 0.7540059497 0.3371334243 0.5209484150 H 0.0677642000 0 H2_1 H 1.1343898620 0.2678182558 0.5002257534 H 0.0677642000 0 H3_1 H 1.1551972988 0.4253118991 0.5319795230 H 0.0677642000 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 3.9020316087 _cell_length_b 7.2710297621 _cell_length_c 83.6245622325 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.4047615528 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2204962186 0.9935831025 -0.0805765192 S2 -0.0456008000 3 C8_0 C -0.0845749859 1.2095877804 -0.0753593499 C3 0.4517458000 2 C11_0 C -0.0573448060 1.0198288156 -0.1005389531 C3 0.0995224000 2 N0_0 N -0.1351694634 1.2922145440 -0.0605893750 N -0.5066723000 2 C9_0 C 0.0898245933 1.2970485922 -0.0887441714 C3 -0.4854364000 2 C1_0 C -0.0946823781 0.8708150980 -0.1124821806 C4 -0.1639421000 3 C10_0 C 0.0991149392 1.1872759974 -0.1029228308 C3 -0.1193350000 2 C2_0 C -0.2987523315 1.2344915364 -0.0462181901 C3 0.4659746000 2 H0_0 H -0.0385278194 1.4244214691 -0.0596731074 H 0.3325750000 0 C0_0 C 0.2463686654 1.4706937309 -0.0879706656 C2 0.5043514000 1 H1_0 H 0.0247834712 0.9136124115 -0.1243272446 H 0.0677642000 0 H2_0 H -0.3662524463 0.8380054281 -0.1135444764 H 0.0677642000 0 H3_0 H 0.0285619997 0.7432218954 -0.1089759326 H 0.0677642000 0 H8_0 H 0.2195619151 1.2332195825 -0.1144999129 H 0.1201610000 0 C3_0 C -0.3146484030 1.3532777140 -0.0324467533 C3 -0.3694294000 2 C7_0 C -0.4571519790 1.0602497677 -0.0440063184 C3 -0.1393062000 2 N2_0 N 0.3830212006 1.6135580069 -0.0872410623 N -0.4826460000 1 N1_0 N -0.1536548467 1.5308991774 -0.0327456290 N 0.6580224000 2 C4_0 C -0.4844462028 1.2967777442 -0.0176802622 C3 -0.0094750000 2 C6_0 C -0.6245100761 1.0076329350 -0.0293555597 C3 -0.1201610000 2 H7_0 H -0.4499114824 0.9632031190 -0.0539193014 H 0.1201610000 0 O0_0 O 0.0023715706 1.5901291602 -0.0457626580 O1 -0.3770620000 2 O1_0 O -0.1655396375 1.6236581617 -0.0201590222 O1 -0.3770620000 2 C5_0 C -0.6404534325 1.1266209660 -0.0160777612 C3 -0.1201610000 2 H4_0 H -0.4900510615 1.3898080634 -0.0075151833 H 0.1201610000 0 H6_0 H -0.7465880805 0.8727447300 -0.0282961382 H 0.1201610000 0 H5_0 H -0.7718690791 1.0865513540 -0.0045369975 H 0.1201610000 0 H8_1 H -0.4453068308 1.1218076509 -0.1342469567 H 0.1201610000 0 C10_1 C -0.3323437770 1.1681755476 -0.1459461247 C3 -0.1193350000 2 C9_1 C -0.3323871193 1.0591001403 -0.1601216432 C3 -0.4854364000 2 C11_1 C -0.1770062955 1.3357157952 -0.1484843888 C3 0.0995224000 2 C0_1 C -0.4892187246 0.8853912522 -0.1607860649 C2 0.5043514000 1 C8_1 C -0.1672816286 1.1473459146 -0.1736892352 C3 0.4517458000 2 S0_1 S -0.0261836509 1.3628425412 -0.1686079109 S2 -0.0456008000 3 C1_1 C -0.1331018116 1.4840286290 -0.1365557337 C4 -0.1639421000 3 N2_1 N -0.6250187454 0.7422675166 -0.1614940028 N -0.4826460000 1 N0_1 N -0.1323738745 1.0660533983 -0.1885431551 N -0.5066723000 2 H1_1 H -0.2491899218 1.4409949694 -0.1246563577 H 0.0677642000 0 H2_1 H -0.2560014582 1.6122978596 -0.1399191706 H 0.0677642000 0 H3_1 H 0.1396647722 1.5156930223 -0.1357031521 H 0.0677642000 0 C2_1 C 0.0153546762 1.1245893991 -0.2031972936 C3 0.4659746000 2 H0_1 H -0.2360593360 0.9352009759 -0.1893459421 H 0.3325750000 0 C3_1 C 0.0088337954 1.0079087656 -0.2170223607 C3 -0.3694294000 2 C7_1 C 0.1785603198 1.2972371149 -0.2056606621 C3 -0.1393062000 2 N1_1 N -0.1489653917 0.8294510959 -0.2162937813 N 0.6580224000 2 C4_1 C 0.1530110669 1.0670743170 -0.2322200102 C3 -0.0094750000 2 C6_1 C 0.3230786122 1.3517204874 -0.2206946857 C3 -0.1201610000 2 H7_1 H 0.1932056566 1.3913514140 -0.1956473929 H 0.1201610000 0 O0_1 O -0.2978435861 0.7715175535 -0.2030765482 O1 -0.3770620000 2 O1_1 O -0.1395500980 0.7341552716 -0.2287361296 O1 -0.3770620000 2 C5_1 C 0.3096435917 1.2369502691 -0.2341325268 C3 -0.1201610000 2 H4_1 H 0.1335731168 0.9757233484 -0.2423858647 H 0.1201610000 0 H6_1 H 0.4497554363 1.4853068291 -0.2219522215 H 0.1201610000 0 H5_1 H 0.4182970323 1.2802457497 -0.2460116336 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_674 _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 12.9302774672 _cell_length_b 8.6504834678 _cell_length_c 23.0024506228 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.5443876444 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6437638223 0.1908985145 0.0200713085 S2 -0.0456008000 3 C8_0 C -0.6904377482 0.3798019423 0.0241836142 C3 0.4517458000 2 C11_0 C -0.7061499935 0.1343690462 -0.0307605736 C3 0.0995224000 2 N0_0 N -0.6644427515 0.5004007853 0.0547532543 N -0.5066723000 2 C9_0 C -0.7558366777 0.3955854187 -0.0117383424 C3 -0.4854364000 2 C1_0 C -0.6949540984 -0.0275123859 -0.0545444930 C4 -0.1639421000 3 C10_0 C -0.7626919234 0.2553043811 -0.0428617106 C3 -0.1193350000 2 C2_0 C -0.6055146081 0.5049688318 0.0928197626 C3 0.4659746000 2 H0_0 H -0.6888424370 0.6099621620 0.0472008074 H 0.3325750000 0 C0_0 C -0.8084974183 0.5339148601 -0.0176285830 C2 0.5043514000 1 H1_0 H -0.6100060948 -0.0732366529 -0.0656832075 H 0.0677642000 0 H2_0 H -0.7109909322 -0.0296098058 -0.0979080434 H 0.0677642000 0 H3_0 H -0.7553572185 -0.1056883319 -0.0199407334 H 0.0677642000 0 H8_0 H -0.8072760619 0.2461198684 -0.0740399156 H 0.1201610000 0 C3_0 C -0.5793256879 0.6500876244 0.1142611514 C3 -0.3694294000 2 C7_0 C -0.5681395735 0.3701553903 0.1133752857 C3 -0.1393062000 2 N2_0 N -0.8537286840 0.6465811788 -0.0235493554 N -0.4826460000 1 N1_0 N -0.6135555909 0.7959360634 0.0981205435 N 0.6580224000 2 C4_0 C -0.5169698604 0.6557002374 0.1522215375 C3 -0.0094750000 2 C6_0 C -0.5072144586 0.3783958281 0.1509676333 C3 -0.1201610000 2 H7_0 H -0.5898634419 0.2565595584 0.1014306153 H 0.1201610000 0 O0_0 O -0.6693171770 0.7982194667 0.0634814577 O1 -0.3770620000 2 O1_0 O -0.5875512789 0.9177928947 0.1178027344 O1 -0.3770620000 2 C5_0 C -0.4797688975 0.5212726034 0.1699572602 C3 -0.1201610000 2 H4_0 H -0.4990592841 0.7677956863 0.1674788693 H 0.1201610000 0 H6_0 H -0.4820992605 0.2706680171 0.1663213253 H 0.1201610000 0 H5_0 H -0.4310099055 0.5277999224 0.1989773297 H 0.1201610000 0 C7_1 C -0.9270598792 0.1756759135 0.1382212853 C3 -0.1393062000 2 C2_1 C -0.8969331454 0.0393446611 0.1616933082 C3 0.4659746000 2 C6_1 C -0.9865715481 0.1703068941 0.0998419032 C3 -0.1201610000 2 H7_1 H -0.9023770034 0.2880687905 0.1495813284 H 0.1201610000 0 N0_1 N -0.8399902911 0.0405316422 0.2007255900 N -0.5066723000 2 C3_1 C -0.9283974498 -0.1048735562 0.1423240884 C3 -0.3694294000 2 C5_1 C -1.0179845413 0.0283039986 0.0820332251 C3 -0.1201610000 2 H6_1 H -1.0091359102 0.2776275454 0.0829873835 H 0.1201610000 0 C8_1 C -0.8096593406 0.1587838314 0.2304043740 C3 0.4517458000 2 H0_1 H -0.8230559338 -0.0708278586 0.2110328679 H 0.3325750000 0 N1_1 N -0.9016389877 -0.2515693193 0.1616242723 N 0.6580224000 2 C4_1 C -0.9873136166 -0.1074836376 0.1023843261 C3 -0.0094750000 2 H5_1 H -1.0650138138 0.0263407472 0.0519577557 H 0.1201610000 0 S0_1 S -0.8487014640 0.3507746621 0.2328234215 S2 -0.0456008000 3 C9_1 C -0.7482264046 0.1364894632 0.2681142201 C3 -0.4854364000 2 O0_1 O -0.8523326769 -0.2562917360 0.1996850333 O1 -0.3770620000 2 O1_1 O -0.9266861012 -0.3728731032 0.1409362233 O1 -0.3770620000 2 H4_1 H -1.0059480193 -0.2196918435 0.0875645433 H 0.1201610000 0 C11_1 C -0.7889327337 0.4002204920 0.2856487705 C3 0.0995224000 2 C0_1 C -0.7011966939 -0.0049177152 0.2759005266 C2 0.5043514000 1 C10_1 C -0.7391995648 0.2745536048 0.2998239698 C3 -0.1193350000 2 C1_1 C -0.7962028923 0.5611367336 0.3095218327 C4 -0.1639421000 3 N2_1 N -0.6593803996 -0.1184382494 0.2841020077 N -0.4826460000 1 H8_1 H -0.6993635090 0.2784296124 0.3334532179 H 0.1201610000 0 H1_1 H -0.8832890611 0.6041163249 0.3281225525 H 0.0677642000 0 H2_1 H -0.7442469795 0.6415646068 0.2725753460 H 0.0677642000 0 H3_1 H -0.7658015433 0.5639648117 0.3476998121 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 22.8588239939 _cell_length_b 3.8882889319 _cell_length_c 30.7266369809 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.0651614038 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1761426293 0.5876824933 0.7398586497 S2 -0.0456008000 3 C8_0 C 0.1983702712 0.4655657272 0.6960751573 C3 0.4517458000 2 C11_0 C 0.0946153363 0.4278948924 0.7041010575 C3 0.0995224000 2 N0_0 N 0.2582424287 0.5325333646 0.6975692855 N -0.5066723000 2 C9_0 C 0.1441485294 0.2965445802 0.6555048952 C3 -0.4854364000 2 C1_0 C 0.0455857671 0.4629358717 0.7223879730 C4 -0.1639421000 3 C10_0 C 0.0855610647 0.2796959180 0.6607544907 C3 -0.1193350000 2 C2_0 C 0.3158785281 0.6944122879 0.7330241744 C3 0.4659746000 2 H0_0 H 0.2606286725 0.4759117263 0.6655133913 H 0.3325750000 0 C0_0 C 0.1483772750 0.1555995226 0.6150033939 C2 0.5043514000 1 H1_0 H 0.0668121673 0.3583848060 0.7605506198 H 0.0677642000 0 H2_0 H -0.0011609442 0.3235570046 0.6973370616 H 0.0677642000 0 H3_0 H 0.0326208912 0.7334439674 0.7236941123 H 0.0677642000 0 H8_0 H 0.0387137735 0.1569496290 0.6331742648 H 0.1201610000 0 C3_0 C 0.3682625813 0.7802482645 0.7221382038 C3 -0.3694294000 2 C7_0 C 0.3272587496 0.7844297035 0.7812034585 C3 -0.1393062000 2 N2_0 N 0.1525013904 0.0333302537 0.5817749450 N -0.4826460000 1 N1_0 N 0.3643930521 0.6953076592 0.6752969285 N 0.6580224000 2 C4_0 C 0.4270454199 0.9516300157 0.7579084270 C3 -0.0094750000 2 C6_0 C 0.3854583034 0.9536768392 0.8157723174 C3 -0.1201610000 2 H7_0 H 0.2910287764 0.7132401374 0.7927303132 H 0.1201610000 0 O0_0 O 0.3147360471 0.5210768953 0.6428918167 O1 -0.3770620000 2 O1_0 O 0.4103770338 0.7920918572 0.6675104225 O1 -0.3770620000 2 C5_0 C 0.4359161180 1.0400815355 0.8043439128 C3 -0.1201610000 2 H4_0 H 0.4650690545 1.0126214072 0.7477252108 H 0.1201610000 0 H6_0 H 0.3914415585 1.0183617779 0.8522864088 H 0.1201610000 0 H5_0 H 0.4815041889 1.1757392799 0.8312401556 H 0.1201610000 0 N2_1 N 0.1542675743 0.0376982085 0.8247974367 N -0.4826460000 1 C0_1 C 0.1512221600 -0.0178097532 0.8610984348 C2 0.5043514000 1 C9_1 C 0.1489490204 -0.0878110858 0.9051484898 C3 -0.4854364000 2 C8_1 C 0.2026961486 -0.2456303280 0.9473744883 C3 0.4517458000 2 C10_1 C 0.0933825579 -0.0110863042 0.9123923124 C3 -0.1193350000 2 S0_1 S 0.1832189954 -0.2920102244 0.9946138614 S2 -0.0456008000 3 N0_1 N 0.2607379620 -0.3437180074 0.9480737239 N -0.5066723000 2 C11_1 C 0.1035834697 -0.1085055818 0.9584636855 C3 0.0995224000 2 H8_1 H 0.0476814068 0.1172846103 0.8842962439 H 0.1201610000 0 C2_1 C 0.3183422445 -0.5039153863 0.9837435299 C3 0.4659746000 2 H0_1 H 0.2633106409 -0.2924924578 0.9158911328 H 0.3325750000 0 C1_1 C 0.0566359917 -0.0662441814 0.9785189562 C4 -0.1639421000 3 C3_1 C 0.3714823628 -0.5798205211 0.9732135905 C3 -0.3694294000 2 C7_1 C 0.3291361041 -0.6024049942 1.0314760720 C3 -0.1393062000 2 H1_1 H 0.0423557501 -0.3146765155 0.9875147648 H 0.0677642000 0 H2_1 H 0.0798342967 0.0871357512 1.0132040753 H 0.0677642000 0 H3_1 H 0.0104581679 0.0637915088 0.9502332030 H 0.0677642000 0 N1_1 N 0.3675352864 -0.4958421116 0.9263069834 N 0.6580224000 2 C4_1 C 0.4313802857 -0.7389228103 1.0095931590 C3 -0.0094750000 2 C6_1 C 0.3883892279 -0.7619162070 1.0665605296 C3 -0.1201610000 2 H7_1 H 0.2907525014 -0.5520371935 1.0416739001 H 0.1201610000 0 O0_1 O 0.3165724482 -0.3327223633 0.8930846852 O1 -0.3770620000 2 O1_1 O 0.4146031310 -0.5826440418 0.9191703503 O1 -0.3770620000 2 C5_1 C 0.4403280467 -0.8292934081 1.0559601384 C3 -0.1201610000 2 H4_1 H 0.4704571444 -0.7842731151 1.0000082291 H 0.1201610000 0 H6_1 H 0.3939513847 -0.8352074592 1.1026620834 H 0.1201610000 0 H5_1 H 0.4871331245 -0.9520472945 1.0835365959 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_676 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8632252087 _cell_length_b 22.3006959570 _cell_length_c 7.6919466084 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.2577044586 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6447842102 0.3300103707 -0.5098886703 S2 -0.0456008000 3 C8_0 C -0.8275999316 0.3709143680 -0.3449171352 C3 0.4517458000 2 C11_0 C -0.7366691056 0.2619198320 -0.4020517425 C3 0.0995224000 2 N0_0 N -0.8502853550 0.4318838761 -0.3426546269 N -0.5066723000 2 C9_0 C -0.9547919956 0.3320362138 -0.2080734448 C3 -0.4854364000 2 C1_0 C -0.6323178348 0.2055442088 -0.4851426321 C4 -0.1639421000 3 C10_0 C -0.9016088787 0.2702945404 -0.2442502651 C3 -0.1193350000 2 C2_0 C -0.7561726204 0.4748434656 -0.4763467070 C3 0.4659746000 2 H0_0 H -0.9614872836 0.4501194412 -0.2266408960 H 0.3325750000 0 C0_0 C -1.1158064918 0.3529225490 -0.0524989922 C2 0.5043514000 1 H1_0 H -0.5888520069 0.2038046719 -0.6408110464 H 0.0677642000 0 H2_0 H -0.7222312023 0.1667562162 -0.4201168461 H 0.0677642000 0 H3_0 H -0.5056081671 0.2011030014 -0.4589231823 H 0.0677642000 0 H8_0 H -0.9833581783 0.2336311198 -0.1549235767 H 0.1201610000 0 C3_0 C -0.8213771549 0.5357132160 -0.4509978855 C3 -0.3694294000 2 C7_0 C -0.5943587259 0.4622438485 -0.6444926700 C3 -0.1393062000 2 N2_0 N -1.2489429821 0.3711911678 0.0760675148 N -0.4826460000 1 N1_0 N -0.9852568284 0.5550297902 -0.2886788124 N 0.6580224000 2 C4_0 C -0.7269792108 0.5797792167 -0.5884917875 C3 -0.0094750000 2 C6_0 C -0.5030852274 0.5063355648 -0.7773060725 C3 -0.1201610000 2 H7_0 H -0.5345231673 0.4174938743 -0.6738682091 H 0.1201610000 0 O0_0 O -1.0689601198 0.5184227643 -0.1538352672 O1 -0.3770620000 2 O1_0 O -1.0426397927 0.6073664611 -0.2838790545 O1 -0.3770620000 2 C5_0 C -0.5691396292 0.5655750021 -0.7509075301 C3 -0.1201610000 2 H4_0 H -0.7830095327 0.6250958064 -0.5613231791 H 0.1201610000 0 H6_0 H -0.3770662590 0.4945448112 -0.9033259428 H 0.1201610000 0 H5_0 H -0.4969622259 0.5996457389 -0.8573583034 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_677 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.8104567210 _cell_length_b 11.8597541086 _cell_length_c 12.1321046800 _cell_angle_alpha 91.8379284319 _cell_angle_beta 111.4397045075 _cell_angle_gamma 86.8062456619 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3720723432 -0.0000278952 0.8002585370 S2 -0.0456008000 3 C8_0 C 0.3177687744 -0.1333967866 0.7430888252 C3 0.4517458000 2 C11_0 C 0.4524352665 0.0290782946 0.6939292745 C3 0.0995224000 2 N0_0 N 0.2498602258 -0.2131267529 0.7874032358 N -0.5066723000 2 C9_0 C 0.3606036734 -0.1535362827 0.6431492423 C3 -0.4854364000 2 C1_0 C 0.5203709028 0.1416154177 0.6937701630 C4 -0.1639421000 3 C10_0 C 0.4380788427 -0.0607333145 0.6176479638 C3 -0.1193350000 2 C2_0 C 0.1999579364 -0.2109432365 0.8820357637 C3 0.4659746000 2 H0_0 H 0.2345725640 -0.2918687309 0.7457772881 H 0.3325750000 0 C0_0 C 0.3328057884 -0.2552257603 0.5769124321 C2 0.5043514000 1 H1_0 H 0.4403508332 0.1921432867 0.6183379408 H 0.0677642000 0 H2_0 H 0.6420426091 0.1315277586 0.6880357262 H 0.0677642000 0 H3_0 H 0.5327304450 0.1898096671 0.7750363667 H 0.0677642000 0 H8_0 H 0.4813208306 -0.0632846691 0.5444911648 H 0.1201610000 0 C3_0 C 0.1437928196 -0.3115226758 0.9144687583 C3 -0.3694294000 2 C7_0 C 0.1991271377 -0.1129879703 0.9511533538 C3 -0.1393062000 2 N2_0 N 0.3113704399 -0.3397976769 0.5219762593 N -0.4826460000 1 N1_0 N 0.1365711250 -0.4164183943 0.8510263009 N 0.6580224000 2 C4_0 C 0.0917232750 -0.3114457795 1.0110797873 C3 -0.0094750000 2 C6_0 C 0.1460543685 -0.1145665599 1.0451939391 C3 -0.1201610000 2 H7_0 H 0.2371038382 -0.0333539688 0.9301576452 H 0.1201610000 0 O0_0 O 0.0942724556 -0.5020816016 0.8870747125 O1 -0.3770620000 2 O1_0 O 0.1733403717 -0.4203859323 0.7589393108 O1 -0.3770620000 2 C5_0 C 0.0921018363 -0.2137324504 1.0760071369 C3 -0.1201610000 2 H4_0 H 0.0503118078 -0.3897855529 1.0320552768 H 0.1201610000 0 H6_0 H 0.1464213380 -0.0369977077 1.0956923934 H 0.1201610000 0 H5_0 H 0.0504811443 -0.2127813770 1.1500435756 H 0.1201610000 0 O1_1 O 0.7368947360 -0.1582009306 0.8817143741 O1 -0.3770620000 2 N1_1 N 0.6756406729 -0.2407296352 0.9119153421 N 0.6580224000 2 O0_1 O 0.6317692864 -0.2335890970 0.9987320149 O1 -0.3770620000 2 C3_1 C 0.6572753450 -0.3443364842 0.8445713112 C3 -0.3694294000 2 C2_1 C 0.7045065037 -0.3591545759 0.7433864566 C3 0.4659746000 2 C4_1 C 0.5874542586 -0.4323127141 0.8817876091 C3 -0.0094750000 2 N0_1 N 0.7666264684 -0.2712333286 0.7050256635 N -0.5066723000 2 C7_1 C 0.6812860851 -0.4660408401 0.6866699663 C3 -0.1393062000 2 C5_1 C 0.5640141881 -0.5351258680 0.8227841035 C3 -0.1201610000 2 H4_1 H 0.5534093573 -0.4156775419 0.9585216990 H 0.1201610000 0 C8_1 C 0.8121847115 -0.2600806073 0.6093955680 C3 0.4517458000 2 H0_1 H 0.7740142803 -0.2005485349 0.7592425206 H 0.3325750000 0 C6_1 C 0.6129022198 -0.5513494494 0.7252755270 C3 -0.1201610000 2 H7_1 H 0.7142611756 -0.4838479785 0.6096212548 H 0.1201610000 0 H5_1 H 0.5085181501 -0.6024244524 0.8518039479 H 0.1201610000 0 S0_1 S 0.8159930967 -0.3627208886 0.5053893635 S2 -0.0456008000 3 C9_1 C 0.8670121283 -0.1586290454 0.5836092690 C3 -0.4854364000 2 H6_1 H 0.5972656881 -0.6316587035 0.6772627907 H 0.1201610000 0 C11_1 C 0.8888273151 -0.2717596432 0.4281833886 C3 0.0995224000 2 C0_1 C 0.8803542755 -0.0583931460 0.6509878195 C2 0.5043514000 1 C10_1 C 0.9101260634 -0.1673656754 0.4810235852 C3 -0.1193350000 2 C1_1 C 0.9179427619 -0.3088733186 0.3190579943 C4 -0.1639421000 3 N2_1 N 0.8944992778 0.0268256105 0.7047101196 N -0.4826460000 1 H8_1 H 0.9545376399 -0.0977267550 0.4469402549 H 0.1201610000 0 H1_1 H 0.8040300003 -0.3245410966 0.2441433084 H 0.0677642000 0 H2_1 H 0.9948608515 -0.3868761302 0.3320336350 H 0.0677642000 0 H3_1 H 0.9794873232 -0.2417557872 0.2941280293 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_678 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1895022782 _cell_length_b 8.0965033831 _cell_length_c 21.1716319167 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.1995529909 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5152537236 0.4435397742 -0.8749186407 S2 -0.0456008000 3 C8_0 C 0.4677921185 0.6485434079 -0.8543775430 C3 0.4517458000 2 C11_0 C 0.6719660846 0.4921532461 -0.9499294570 C3 0.0995224000 2 N0_0 N 0.3502156261 0.7089118815 -0.7976367084 N -0.5066723000 2 C9_0 C 0.5667336092 0.7510132823 -0.9055251590 C3 -0.4854364000 2 C1_0 C 0.7747434511 0.3600873822 -0.9944167543 C4 -0.1639421000 3 C10_0 C 0.6824874472 0.6594217100 -0.9589429631 C3 -0.1193350000 2 C2_0 C 0.2381256234 0.6319272087 -0.7436088566 C3 0.4659746000 2 H0_0 H 0.3356089332 0.8362754506 -0.7937556363 H 0.3325750000 0 C0_0 C 0.5468481786 0.9240408002 -0.9048827194 C2 0.5043514000 1 H1_0 H 0.8628574766 0.2833636854 -0.9704749199 H 0.0677642000 0 H2_0 H 0.8683562132 0.4164081450 -1.0382323306 H 0.0677642000 0 H3_0 H 0.6732049971 0.2767396221 -1.0093235962 H 0.0677642000 0 H8_0 H 0.7700110531 0.7178437640 -1.0027243020 H 0.1201610000 0 C3_0 C 0.1140208031 0.7277431051 -0.6928630150 C3 -0.3694294000 2 C7_0 C 0.2340368268 0.4587785857 -0.7344527346 C3 -0.1393062000 2 N2_0 N 0.5265362523 1.0676131119 -0.9046825553 N -0.4826460000 1 N1_0 N 0.1095153693 0.9042627750 -0.6938005674 N 0.6580224000 2 C4_0 C -0.0112272705 0.6501936164 -0.6390783355 C3 -0.0094750000 2 C6_0 C 0.1126857797 0.3853638085 -0.6803620588 C3 -0.1201610000 2 H7_0 H 0.3267274076 0.3794177905 -0.7705701442 H 0.1201610000 0 O0_0 O -0.0029561516 0.9798372920 -0.6481983222 O1 -0.3770620000 2 O1_0 O 0.2208630078 0.9819962082 -0.7404866529 O1 -0.3770620000 2 C5_0 C -0.0127382913 0.4808394167 -0.6323867590 C3 -0.1201610000 2 H4_0 H -0.1083941238 0.7288475110 -0.6039929602 H 0.1201610000 0 H6_0 H 0.1129908217 0.2512467675 -0.6759858643 H 0.1201610000 0 H5_0 H -0.1111401048 0.4221523652 -0.5907322708 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_679 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.2757936860 _cell_length_b 7.3214626821 _cell_length_c 29.6016973645 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.6688952035 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3763059525 1.0957007446 -0.8467051061 S2 -0.0456008000 3 C8_0 C 0.3620483722 1.0657409080 -0.9031148216 C3 0.4517458000 2 C11_0 C 0.4528165000 1.0544782418 -0.8553064465 C3 0.0995224000 2 N0_0 N 0.3074433607 1.0771290863 -0.9224948198 N -0.5066723000 2 C9_0 C 0.4156779399 1.0245874231 -0.9277028168 C3 -0.4854364000 2 C1_0 C 0.4928698722 1.0615553608 -0.8161551573 C4 -0.1639421000 3 C10_0 C 0.4666977801 1.0189794440 -0.8998910873 C3 -0.1193350000 2 C2_0 C 0.2518953405 1.1309852268 -0.9059144013 C3 0.4659746000 2 H0_0 H 0.3064998678 1.0465374847 -0.9566741692 H 0.3325750000 0 C0_0 C 0.4178390327 0.9897009748 -0.9745796920 C2 0.5043514000 1 H1_0 H 0.4817645505 0.9548294377 -0.7910528108 H 0.0677642000 0 H2_0 H 0.4898537693 1.1941850687 -0.7987148212 H 0.0677642000 0 H3_0 H 0.5396803062 1.0408212601 -0.8279336922 H 0.0677642000 0 H8_0 H 0.5119585345 0.9923090920 -0.9136004362 H 0.1201610000 0 C3_0 C 0.2022812260 1.1383360926 -0.9353485035 C3 -0.3694294000 2 C7_0 C 0.2395868497 1.1813634551 -0.8603930100 C3 -0.1393062000 2 N2_0 N 0.4190916096 0.9590962078 -1.0134896969 N -0.4826460000 1 N1_0 N 0.2069169129 1.0820517727 -0.9816222421 N 0.6580224000 2 C4_0 C 0.1455729033 1.2008434040 -0.9196801207 C3 -0.0094750000 2 C6_0 C 0.1827173989 1.2357065418 -0.8453095654 C3 -0.1201610000 2 H7_0 H 0.2747551175 1.1789417405 -0.8359777216 H 0.1201610000 0 O0_0 O 0.1617229080 1.0870668092 -1.0050221543 O1 -0.3770620000 2 O1_0 O 0.2572416012 1.0268306410 -0.9982116453 O1 -0.3770620000 2 C5_0 C 0.1353309474 1.2476363945 -0.8749294128 C3 -0.1201610000 2 H4_0 H 0.1106937461 1.2112758872 -0.9441308012 H 0.1201610000 0 H6_0 H 0.1752627188 1.2700054154 -0.8097951959 H 0.1201610000 0 H5_0 H 0.0910981453 1.2926493042 -0.8625834569 H 0.1201610000 0 O1_1 O 0.3320267610 1.3034596088 -0.7541133317 O1 -0.3770620000 2 N1_1 N 0.2868697953 1.2550487664 -0.7309809344 N 0.6580224000 2 O0_1 O 0.2365546302 1.2314668964 -0.7489121443 O1 -0.3770620000 2 C3_1 C 0.2913887485 1.2248618695 -0.6834596658 C3 -0.3694294000 2 C2_1 C 0.2412867542 1.1674286040 -0.6548200161 C3 0.4659746000 2 C4_1 C 0.3481581029 1.2556472882 -0.6657653874 C3 -0.0094750000 2 N0_1 N 0.1863590562 1.1393377554 -0.6728458944 N -0.5066723000 2 C7_1 C 0.2525256575 1.1419016905 -0.6085307852 C3 -0.1393062000 2 C5_1 C 0.3572262201 1.2283354415 -0.6204589787 C3 -0.1201610000 2 H4_1 H 0.3838482615 1.3026574460 -0.6891105903 H 0.1201610000 0 C8_1 C 0.1311997231 1.0983756643 -0.6534918731 C3 0.4517458000 2 H0_1 H 0.1883615499 1.1605962904 -0.7075297261 H 0.3325750000 0 C6_1 C 0.3089165798 1.1709724499 -0.5919480149 C3 -0.1201610000 2 H7_1 H 0.2172002996 1.0943672624 -0.5849652478 H 0.1201610000 0 H5_1 H 0.4013329725 1.2490852016 -0.6068033019 H 0.1201610000 0 S0_1 S 0.1152017578 1.0538835919 -0.5971275334 S2 -0.0456008000 3 C9_1 C 0.0784417151 1.0887315619 -0.6779191297 C3 -0.4854364000 2 H6_1 H 0.3156821778 1.1458036486 -0.5562597305 H 0.1201610000 0 C11_1 C 0.0390521736 1.0246204911 -0.6052169058 C3 0.0995224000 2 C0_1 C 0.0775118839 1.1235667943 -0.7247247059 C2 0.5043514000 1 C10_1 C 0.0265170890 1.0471747184 -0.6497735831 C3 -0.1193350000 2 C1_1 C -0.0018961327 0.9844238137 -0.5653333666 C4 -0.1639421000 3 N2_1 N 0.0770191694 1.1555460616 -0.7635080258 N -0.4826460000 1 H8_1 H -0.0183423978 1.0386679576 -0.6629321668 H 0.1201610000 0 H1_1 H 0.0112212753 0.8593826794 -0.5476970576 H 0.0677642000 0 H2_1 H -0.0023458311 1.0967045310 -0.5405964108 H 0.0677642000 0 H3_1 H -0.0478981334 0.9655286134 -0.5762058879 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_680 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.4926221625 _cell_length_b 3.8873304003 _cell_length_c 15.0112442618 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.3039913982 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2963105008 0.5584314017 0.8963416899 S2 -0.0456008000 3 C8_0 C 0.3012641811 0.4305202794 1.0033275536 C3 0.4517458000 2 C11_0 C 0.2762218801 0.4119203583 0.9053224510 C3 0.0995224000 2 N0_0 N 0.3158244952 0.4777998392 1.0477141921 N -0.5066723000 2 C9_0 C 0.2877303763 0.2714986236 1.0436634198 C3 -0.4854364000 2 C1_0 C 0.2643657127 0.4564727716 0.8302301858 C4 -0.1639421000 3 C10_0 C 0.2736607478 0.2637183317 0.9867521046 C3 -0.1193350000 2 C2_0 C 0.3303633320 0.6248482189 1.0228135386 C3 0.4659746000 2 H0_0 H 0.3162180987 0.3998982993 1.1138735544 H 0.3325750000 0 C0_0 C 0.2883784229 0.1360550763 1.1305188778 C2 0.5043514000 1 H1_0 H 0.2525429966 0.3396611995 0.8476887492 H 0.0677642000 0 H2_0 H 0.2689382924 0.3347460846 0.7691493754 H 0.0677642000 0 H3_0 H 0.2622803612 0.7295380732 0.8152198413 H 0.0677642000 0 H8_0 H 0.2621588375 0.1436688956 1.0059100757 H 0.1201610000 0 C3_0 C 0.3433641744 0.6631741340 1.0868968625 C3 -0.3694294000 2 C7_0 C 0.3334909212 0.7439354939 0.9356132907 C3 -0.1393062000 2 N2_0 N 0.2892390828 0.0223644647 1.2027101697 N -0.4826460000 1 N1_0 N 0.3421351585 0.5425370627 1.1769273463 N 0.6580224000 2 C4_0 C 0.3583054975 0.8176862132 1.0630303724 C3 -0.0094750000 2 C6_0 C 0.3482959967 0.8954089649 0.9136125365 C3 -0.1201610000 2 H7_0 H 0.3243706055 0.7117239354 0.8831305996 H 0.1201610000 0 O0_0 O 0.3292775613 0.3859103860 1.2015977047 O1 -0.3770620000 2 O1_0 O 0.3538564567 0.5903155092 1.2292314828 O1 -0.3770620000 2 C5_0 C 0.3608487599 0.9343202870 0.9773603635 C3 -0.1201610000 2 H4_0 H 0.3677308785 0.8411426552 1.1142397170 H 0.1201610000 0 H6_0 H 0.3501077914 0.9835794669 0.8455239688 H 0.1201610000 0 H5_0 H 0.3724644598 1.0536546227 0.9595452110 H 0.1201610000 0 H2_1 H 0.3764103070 0.8189093890 0.7649031993 H 0.0677642000 0 C1_1 C 0.3880726197 0.9412484667 0.7834744895 C4 -0.1639421000 3 C11_1 C 0.3998522436 0.9085838254 0.7084130001 C3 0.0995224000 2 H1_1 H 0.3929497691 0.8159933387 0.8436448646 H 0.0677642000 0 H3_1 H 0.3856588301 1.2118430334 0.7998726053 H 0.0677642000 0 S0_1 S 0.4199194812 1.0551089730 0.7192191878 S2 -0.0456008000 3 C10_1 C 0.3972690920 0.7681122960 0.6259348911 C3 -0.1193350000 2 C8_1 C 0.4249003374 0.9352737915 0.6119583795 C3 0.4517458000 2 C9_1 C 0.4113516527 0.7801918843 0.5699085502 C3 -0.4854364000 2 H8_1 H 0.3857086957 0.6516690038 0.6055252769 H 0.1201610000 0 N0_1 N 0.4395790211 0.9805722887 0.5694557169 N -0.5066723000 2 C0_1 C 0.4120785107 0.6484503843 0.4827682994 C2 0.5043514000 1 C2_1 C 0.4541670252 1.1219339216 0.5966956017 C3 0.4659746000 2 H0_1 H 0.4402199596 0.8966485741 0.5039095663 H 0.3325750000 0 N2_1 N 0.4130381173 0.5370930226 0.4104200818 N -0.4826460000 1 C3_1 C 0.4676401860 1.1423692131 0.5357538304 C3 -0.3694294000 2 C7_1 C 0.4569065778 1.2524747353 0.6833530355 C3 -0.1393062000 2 N1_1 N 0.4667494905 1.0168987296 0.4459192677 N 0.6580224000 2 C4_1 C 0.4827273648 1.2837422165 0.5627287336 C3 -0.0094750000 2 C6_1 C 0.4718169412 1.3957010061 0.7079434740 C3 -0.1201610000 2 H7_1 H 0.4473249441 1.2386255955 0.7333358829 H 0.1201610000 0 O0_1 O 0.4787895464 1.0551818229 0.3958841725 O1 -0.3770620000 2 O1_1 O 0.4538125895 0.8667405556 0.4191289353 O1 -0.3770620000 2 C5_1 C 0.4849187128 1.4119273451 0.6476916676 C3 -0.1201610000 2 H4_1 H 0.4926053284 1.2843182083 0.5144666316 H 0.1201610000 0 H6_1 H 0.4732503859 1.4932424320 0.7755607374 H 0.1201610000 0 H5_1 H 0.4966812047 1.5226659803 0.6668364004 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_681 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 41.1027584213 _cell_length_b 3.8812434170 _cell_length_c 15.0564723178 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.1967433292 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1596494959 0.6607761048 -0.6622351136 S2 -0.0456008000 3 C8_0 C -0.1503578891 0.7995041898 -0.7727373361 C3 0.4517458000 2 C11_0 C -0.2005244627 0.7926626323 -0.6515852116 C3 0.0995224000 2 N0_0 N -0.1210708419 0.7612890044 -0.8308959352 N -0.5066723000 2 C9_0 C -0.1781720404 0.9522104806 -0.7992299264 C3 -0.4854364000 2 C1_0 C -0.2241587196 0.7372410658 -0.5662056854 C4 -0.1639421000 3 C10_0 C -0.2064074278 0.9431673875 -0.7294523604 C3 -0.1193350000 2 C2_0 C -0.0916794865 0.6143064873 -0.8202479565 C3 0.4659746000 2 H0_0 H -0.1207346871 0.8370168713 -0.8971523421 H 0.3325750000 0 C0_0 C -0.1774669628 1.1007741493 -0.8848226608 C2 0.5043514000 1 H1_0 H -0.2277305553 0.4620688120 -0.5507400379 H 0.0677642000 0 H2_0 H -0.2481488132 0.8492553673 -0.5727624086 H 0.0677642000 0 H3_0 H -0.2151526379 0.8576938789 -0.5089597003 H 0.0677642000 0 H8_0 H -0.2303128463 1.0477781937 -0.7370268586 H 0.1201610000 0 C3_0 C -0.0659347148 0.5701891591 -0.8967696083 C3 -0.3694294000 2 C7_0 C -0.0848855736 0.5011039513 -0.7360988993 C3 -0.1393062000 2 N2_0 N -0.1763257477 1.2291620812 -0.9557582369 N -0.4826460000 1 N1_0 N -0.0685747972 0.6936753646 -0.9850772070 N 0.6580224000 2 C4_0 C -0.0361089660 0.4086346172 -0.8874294083 C3 -0.0094750000 2 C6_0 C -0.0552328330 0.3445093236 -0.7284155738 C3 -0.1201610000 2 H7_0 H -0.1026551027 0.5434595616 -0.6748178340 H 0.1201610000 0 O0_0 O -0.0945756231 0.8492868901 -0.9973831594 O1 -0.3770620000 2 O1_0 O -0.0449817605 0.6505055493 -1.0481700449 O1 -0.3770620000 2 C5_0 C -0.0306771901 0.2941324987 -0.8044217377 C3 -0.1201610000 2 H4_0 H -0.0173566084 0.3769925977 -0.9470534972 H 0.1201610000 0 H6_0 H -0.0511763108 0.2615218295 -0.6620249327 H 0.1201610000 0 H5_0 H -0.0074571408 0.1686727834 -0.7986071072 H 0.1201610000 0 H5_1 H -0.2546745463 0.4905876319 -0.7789977718 H 0.1201610000 0 C5_1 C -0.2790392011 0.5349892434 -0.7959151642 C3 -0.1201610000 2 C4_1 C -0.2853012794 0.4503766830 -0.8804105244 C3 -0.0094750000 2 C6_1 C -0.3041212145 0.6860666558 -0.7329826491 C3 -0.1201610000 2 C3_1 C -0.3163711242 0.5164683013 -0.9038563751 C3 -0.3694294000 2 H4_1 H -0.2665306116 0.3325915555 -0.9308171437 H 0.1201610000 0 C7_1 C -0.3350331002 0.7482316808 -0.7542183960 C3 -0.1393062000 2 H6_1 H -0.2994868383 0.7597740614 -0.6665182799 H 0.1201610000 0 N1_1 N -0.3205768537 0.4256544946 -0.9937059719 N 0.6580224000 2 C2_1 C -0.3423516439 0.6661929719 -0.8400637123 C3 0.4659746000 2 H7_1 H -0.3535297565 0.8740101661 -0.7043960677 H 0.1201610000 0 O0_1 O -0.3464892082 0.5188711481 -1.0218899285 O1 -0.3770620000 2 O1_1 O -0.2984323625 0.2582235342 -1.0422673123 O1 -0.3770620000 2 N0_1 N -0.3728137277 0.7288871573 -0.8626819113 N -0.5066723000 2 C8_1 C -0.4023449677 0.7951580217 -0.8072059020 C3 0.4517458000 2 H0_1 H -0.3730759113 0.6904341504 -0.9304984322 H 0.3325750000 0 S0_1 S -0.4123935776 0.6763770691 -0.6950803311 S2 -0.0456008000 3 C9_1 C -0.4297748573 0.9376141202 -0.8374808354 C3 -0.4854364000 2 C11_1 C -0.4529937213 0.8127141456 -0.6881311366 C3 0.0995224000 2 C0_1 C -0.4284648726 1.0716126514 -0.9249473864 C2 0.5043514000 1 C10_1 C -0.4584254812 0.9429204722 -0.7688160607 C3 -0.1193350000 2 C1_1 C -0.4766627819 0.7930092220 -0.6014969652 C4 -0.1639421000 3 N2_1 N -0.4272951709 1.1907494083 -0.9969191861 N -0.4826460000 1 H8_1 H -0.4820002366 1.0493633735 -0.7788096120 H 0.1201610000 0 H1_1 H -0.4818560797 0.5257449194 -0.5796633715 H 0.0677642000 0 H2_1 H -0.4666457604 0.9248851625 -0.5475105343 H 0.0677642000 0 H3_1 H -0.5000277403 0.9166590166 -0.6093845541 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 77.2337973528 _cell_length_b 3.9620342775 _cell_length_c 15.4316842117 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.3703685443 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0460060253 0.0580153814 -0.8863171889 S2 -0.0456008000 3 C8_0 C -0.0508178859 -0.0567437765 -0.9889208740 C3 0.4517458000 2 C11_0 C -0.0245909250 -0.0827214404 -0.9068464605 C3 0.0995224000 2 N0_0 N -0.0661016989 -0.0048119980 -1.0241440350 N -0.5066723000 2 C9_0 C -0.0362232157 -0.2059714329 -1.0366789636 C3 -0.4854364000 2 C1_0 C -0.0124648363 -0.0556446435 -0.8387140156 C4 -0.1639421000 3 C10_0 C -0.0214611954 -0.2153017923 -0.9890111306 C3 -0.1193350000 2 C2_0 C -0.0815154744 0.1417510610 -0.9909864186 C3 0.4659746000 2 H0_0 H -0.0661476719 -0.0666662632 -1.0894777953 H 0.3325750000 0 C0_0 C -0.0365617854 -0.3337199389 -1.1216065006 C2 0.5043514000 1 H1_0 H -0.0176821031 -0.1906723194 -0.7791654587 H 0.0677642000 0 H2_0 H -0.0104146006 0.2077721566 -0.8201152285 H 0.0677642000 0 H3_0 H 0.0002182313 -0.1648248075 -0.8633417951 H 0.0677642000 0 H8_0 H -0.0089098557 -0.3168326882 -1.0158622520 H 0.1201610000 0 C3_0 C -0.0946827969 0.2092723186 -1.0470573788 C3 -0.3694294000 2 C7_0 C -0.0853661114 0.2337958836 -0.9023987373 C3 -0.1393062000 2 N2_0 N -0.0371951861 -0.4433718255 -1.1917177733 N -0.4826460000 1 N1_0 N -0.0927817701 0.1183666164 -1.1377637838 N 0.6580224000 2 C4_0 C -0.1104315593 0.3660856305 -1.0144985614 C3 -0.0094750000 2 C6_0 C -0.1009838530 0.3867818525 -0.8716876194 C3 -0.1201610000 2 H7_0 H -0.0762413584 0.1766948550 -0.8557560566 H 0.1201610000 0 O0_0 O -0.1043808863 0.2009098406 -1.1834681214 O1 -0.3770620000 2 O1_0 O -0.0795062005 -0.0476840968 -1.1693845314 O1 -0.3770620000 2 C5_0 C -0.1136698427 0.4554110117 -0.9276561830 C3 -0.1201610000 2 H4_0 H -0.1199726775 0.4094440496 -1.0599058334 H 0.1201610000 0 H6_0 H -0.1032682066 0.4531537982 -0.8028501050 H 0.1201610000 0 H5_0 H -0.1259758130 0.5743467166 -0.9029485404 H 0.1201610000 0 H3_1 H -0.1298135990 0.3365948739 -0.6894290438 H 0.0677642000 0 C1_1 C -0.1394525091 0.1904601559 -0.7205578368 C4 -0.1639421000 3 C11_1 C -0.1522937131 0.0338458520 -0.6528411771 C3 0.0995224000 2 H1_1 H -0.1459469316 0.3569202336 -0.7636089348 H 0.0677642000 0 H2_1 H -0.1323206384 -0.0025268984 -0.7617280003 H 0.0677642000 0 S0_1 S -0.1714620515 -0.1386028648 -0.6821500082 S2 -0.0456008000 3 C10_1 C -0.1513122206 -0.0081518361 -0.5655340072 C3 -0.1193350000 2 C8_1 C -0.1780904390 -0.2786810799 -0.5777410681 C3 0.4517458000 2 C9_1 C -0.1658693348 -0.1845128260 -0.5214052605 C3 -0.4854364000 2 H8_1 H -0.1405304288 0.0833739377 -0.5324929087 H 0.1201610000 0 N0_1 N -0.1928867358 -0.4577669025 -0.5502112230 N -0.5066723000 2 C0_1 C -0.1675982597 -0.2720591671 -0.4325140821 C2 0.5043514000 1 C2_1 C -0.2058944010 -0.5856708951 -0.5943449113 C3 0.4659746000 2 H0_1 H -0.1946857120 -0.5272945494 -0.4849316211 H 0.3325750000 0 N2_1 N -0.1690159355 -0.3517507188 -0.3589171110 N -0.4826460000 1 C3_1 C -0.2197599780 -0.7796907532 -0.5484562800 C3 -0.3694294000 2 C7_1 C -0.2065051073 -0.5392139426 -0.6845959404 C3 -0.1393062000 2 N1_1 N -0.2198599776 -0.8758656937 -0.4587074226 N 0.6580224000 2 C4_1 C -0.2336310013 -0.8987773806 -0.5914631462 C3 -0.0094750000 2 C6_1 C -0.2201607065 -0.6632012628 -0.7259980655 C3 -0.1201610000 2 H7_1 H -0.1961454034 -0.4043133275 -0.7238523625 H 0.1201610000 0 O0_1 O -0.2080575224 -0.7655424714 -0.4154011634 O1 -0.3770620000 2 O1_1 O -0.2314131699 -1.0708019742 -0.4250074131 O1 -0.3770620000 2 C5_1 C -0.2339908716 -0.8389253078 -0.6793518436 C3 -0.1201610000 2 H4_1 H -0.2438421252 -1.0444149513 -0.5542283055 H 0.1201610000 0 H6_1 H -0.2199585285 -0.6232690252 -0.7959275683 H 0.1201610000 0 H5_1 H -0.2447339134 -0.9341472618 -0.7121476268 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_683 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9061824812 _cell_length_b 11.7234081271 _cell_length_c 25.9397154546 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.9778138793 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7349106229 0.3758603363 -0.0278398242 S2 -0.0456008000 3 C8_0 C -0.8742252435 0.3898832556 -0.0794323375 C3 0.4517458000 2 C11_0 C -0.7283116463 0.2282320227 -0.0331218827 C3 0.0995224000 2 N0_0 N -0.9381758862 0.4896404084 -0.0992100604 N -0.5066723000 2 C9_0 C -0.9138282253 0.2821025643 -0.0999466149 C3 -0.4854364000 2 C1_0 C -0.6217378982 0.1602804849 0.0035781510 C4 -0.1639421000 3 C10_0 C -0.8304111808 0.1914892923 -0.0728428108 C3 -0.1193350000 2 C2_0 C -0.9321473675 0.5993721288 -0.0811843942 C3 0.4659746000 2 H0_0 H -1.0104136882 0.4838589102 -0.1328361985 H 0.3325750000 0 C0_0 C -1.0233692093 0.2668817235 -0.1427798885 C2 0.5043514000 1 H1_0 H -0.4862434675 0.1682034650 -0.0046009433 H 0.0677642000 0 H2_0 H -0.6565498380 0.0699094369 0.0009780598 H 0.0677642000 0 H3_0 H -0.6396589317 0.1879014041 0.0436063342 H 0.0677642000 0 H8_0 H -0.8487979486 0.1021612240 -0.0827004689 H 0.1201610000 0 C3_0 C -1.0211474119 0.6885741568 -0.1081781646 C3 -0.3694294000 2 C7_0 C -0.8442151805 0.6311769110 -0.0354637270 C3 -0.1393062000 2 N2_0 N -1.1133864353 0.2548690829 -0.1787093768 N -0.4826460000 1 N1_0 N -1.1205269492 0.6680698824 -0.1539183240 N 0.6580224000 2 C4_0 C -1.0183546329 0.8014129601 -0.0896392524 C3 -0.0094750000 2 C6_0 C -0.8444161529 0.7424718715 -0.0178693708 C3 -0.1201610000 2 H7_0 H -0.7771720900 0.5679250301 -0.0123054434 H 0.1201610000 0 O0_0 O -1.1222209891 0.5692747831 -0.1738850389 O1 -0.3770620000 2 O1_0 O -1.2044438782 0.7479547457 -0.1733412857 O1 -0.3770620000 2 C5_0 C -0.9304214097 0.8290752090 -0.0449970132 C3 -0.1201610000 2 H4_0 H -1.0891665593 0.8657072838 -0.1110904721 H 0.1201610000 0 H6_0 H -0.7796608404 0.7624756840 0.0183729971 H 0.1201610000 0 H5_0 H -0.9314261355 0.9160071246 -0.0302873047 H 0.1201610000 0 O1_1 O -0.5960250625 0.4209022576 0.0886116148 O1 -0.3770620000 2 N1_1 N -0.5823433341 0.5169185180 0.1090088544 N 0.6580224000 2 O0_1 O -0.6530252208 0.6040238500 0.0892808974 O1 -0.3770620000 2 C3_1 C -0.4838713486 0.5289341974 0.1556172415 C3 -0.3694294000 2 C2_1 C -0.4444385284 0.6378575044 0.1779910240 C3 0.4659746000 2 C4_1 C -0.4240517051 0.4275327757 0.1785172839 C3 -0.0094750000 2 N0_1 N -0.4993146321 0.7369881581 0.1551517059 N -0.5066723000 2 C7_1 C -0.3464084698 0.6370825054 0.2239959223 C3 -0.1393062000 2 C5_1 C -0.3259813971 0.4302329594 0.2230694969 C3 -0.1201610000 2 H4_1 H -0.4603498293 0.3476034543 0.1601822786 H 0.1201610000 0 C8_1 C -0.4518353177 0.8479055182 0.1634988528 C3 0.4517458000 2 H0_1 H -0.5845047616 0.7214472230 0.1253843019 H 0.3325750000 0 C6_1 C -0.2885009342 0.5362862258 0.2456544852 C3 -0.1201610000 2 H7_1 H -0.3191729142 0.7161453203 0.2444009063 H 0.1201610000 0 H5_1 H -0.2807796272 0.3521198734 0.2413414607 H 0.1201610000 0 S0_1 S -0.2853960649 0.8931865179 0.2023539882 S2 -0.0456008000 3 C9_1 C -0.5243065082 0.9415578507 0.1375308482 C3 -0.4854364000 2 H6_1 H -0.2154057243 0.5401741945 0.2815915072 H 0.1201610000 0 C11_1 C -0.3073022336 1.0343204294 0.1833048333 C3 0.0995224000 2 C0_1 C -0.6637882134 0.9341668918 0.1033214828 C2 0.5043514000 1 C10_1 C -0.4391691606 1.0465280104 0.1489672186 C3 -0.1193350000 2 C1_1 C -0.1923512690 1.1228586103 0.2055522676 C4 -0.1639421000 3 N2_1 N -0.7797470713 0.9317080204 0.0745514413 N -0.4826460000 1 H8_1 H -0.4782178821 1.1279553596 0.1325074367 H 0.1201610000 0 H1_1 H -0.2183426762 1.2048800382 0.1867423413 H 0.0677642000 0 H2_1 H -0.2077023068 1.1336001382 0.2472934846 H 0.0677642000 0 H3_1 H -0.0584734290 1.1026373993 0.1994430337 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_684 _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 3.9027351219 _cell_length_b 20.2025255541 _cell_length_c 15.0466041725 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.9214936873 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9115908529 0.9229632811 0.0682193179 S2 -0.0456008000 3 C8_0 C -1.0523125147 0.9404401816 0.1745184429 C3 0.4517458000 2 C11_0 C -1.0383248838 0.8406106044 0.0753674069 C3 0.0995224000 2 N0_0 N -1.0222262996 0.9988880637 0.2202147788 N -0.5066723000 2 C9_0 C -1.2021665117 0.8840906666 0.2130060901 C3 -0.4854364000 2 C1_0 C -0.9802579126 0.7942272674 -0.0000129269 C4 -0.1639421000 3 C10_0 C -1.1877994853 0.8278040464 0.1558755583 C3 -0.1193350000 2 C2_0 C -0.8772070474 1.0583692186 0.1985077741 C3 0.4659746000 2 H0_0 H -1.1071469495 0.9986675696 0.2856325758 H 0.3325750000 0 C0_0 C -1.3557642113 0.8857001448 0.2976643586 C2 0.5043514000 1 H1_0 H -1.1056158024 0.8121194292 -0.0607488314 H 0.0677642000 0 H2_0 H -1.0810087687 0.7452832776 0.0173954093 H 0.0677642000 0 H3_0 H -0.7059516171 0.7891441430 -0.0148060981 H 0.0677642000 0 H8_0 H -1.2867364696 0.7793477817 0.1740333642 H 0.1201610000 0 C3_0 C -0.8485915902 1.1093263161 0.2645648244 C3 -0.3694294000 2 C7_0 C -0.7494540711 1.0733368385 0.1128340902 C3 -0.1393062000 2 N2_0 N -1.4886037373 0.8892607382 0.3674173614 N -0.4826460000 1 N1_0 N -0.9725711406 1.1016354688 0.3536603474 N 0.6580224000 2 C4_0 C -0.6983139476 1.1706464185 0.2437612822 C3 -0.0094750000 2 C6_0 C -0.5991139305 1.1338031120 0.0941964031 C3 -0.1201610000 2 H7_0 H -0.7740090521 1.0377396233 0.0589860667 H 0.1201610000 0 O0_0 O -0.9228699212 1.1470017634 0.4085169893 O1 -0.3770620000 2 O1_0 O -1.1329936052 1.0494601138 0.3751494806 O1 -0.3770620000 2 C5_0 C -0.5722124337 1.1831506764 0.1597221976 C3 -0.1201610000 2 H4_0 H -0.6888388251 1.2075746357 0.2962875862 H 0.1201610000 0 H6_0 H -0.5034326360 1.1426786889 0.0271847321 H 0.1201610000 0 H5_0 H -0.4557548049 1.2307970338 0.1445275008 H 0.1201610000 0 O1_1 O -0.8680221944 1.0477961601 -0.1251602065 O1 -0.3770620000 2 N1_1 N -1.0263557590 1.1002722523 -0.1462635660 N 0.6580224000 2 O0_1 O -1.0732951735 1.1456339949 -0.0912046942 O1 -0.3770620000 2 C3_1 C -1.1509863271 1.1083123941 -0.2351454799 C3 -0.3694294000 2 C2_1 C -1.1245575162 1.0574862541 -0.3014643954 C3 0.4659746000 2 C4_1 C -1.2994673945 1.1698635030 -0.2554754802 C3 -0.0094750000 2 N0_1 N -0.9818138506 0.9977344101 -0.2801829074 N -0.5066723000 2 C7_1 C -1.2519927374 1.0728812717 -0.3869562399 C3 -0.1393062000 2 C5_1 C -1.4255937609 1.1827526892 -0.3393156327 C3 -0.1201610000 2 H4_1 H -1.3075354022 1.2066272609 -0.2027180998 H 0.1201610000 0 C8_1 C -0.9534472720 0.9394324578 -0.3263283664 C3 0.4517458000 2 H0_1 H -0.8966866415 0.9971948768 -0.2148522305 H 0.3325750000 0 C6_1 C -1.4003529787 1.1335827462 -0.4051513091 C3 -0.1201610000 2 H7_1 H -1.2288481350 1.0374158700 -0.4410147864 H 0.1201610000 0 H5_1 H -1.5408019206 1.2305590755 -0.3541591710 H 0.1201610000 0 S0_1 S -1.0943272474 0.9226650782 -0.4327036859 S2 -0.0456008000 3 C9_1 C -0.8053611216 0.8827320965 -0.2884160726 C3 -0.4854364000 2 H6_1 H -1.4958563698 1.1427741309 -0.4720411243 H 0.1201610000 0 C11_1 C -0.9696078369 0.8401792210 -0.4264281066 C3 0.0995224000 2 C0_1 C -0.6524982386 0.8836966002 -0.2037504568 C2 0.5043514000 1 C10_1 C -0.8207788100 0.8267811355 -0.3461146640 C3 -0.1193350000 2 C1_1 C -1.0286081962 0.7942656498 -0.5022350393 C4 -0.1639421000 3 N2_1 N -0.5203303169 0.8867126387 -0.1339595175 N -0.4826460000 1 H8_1 H -0.7231640561 0.7781233341 -0.3285223081 H 0.1201610000 0 H1_1 H -0.9281554944 0.7451914102 -0.4854809796 H 0.0677642000 0 H2_1 H -0.9035376834 0.8124873571 -0.5629202210 H 0.0677642000 0 H3_1 H -1.3031075177 0.7893764363 -0.5167188157 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_685 _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 14.8382243160 _cell_length_b 20.8572504042 _cell_length_c 3.8784994899 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1746037167 0.8416567664 0.7989262867 S2 -0.0456008000 3 C8_0 C 0.0694814679 0.8262181484 0.6262027452 C3 0.4517458000 2 C11_0 C 0.1625097125 0.9241855631 0.7517268690 C3 0.0995224000 2 N0_0 N 0.0293407080 0.7678332339 0.5733059889 N -0.5066723000 2 C9_0 C 0.0270008594 0.8838839342 0.5342756414 C3 -0.4854364000 2 C1_0 C 0.2351182541 0.9686904152 0.8655015948 C4 -0.1639421000 3 C10_0 C 0.0809914806 0.9388569540 0.6067482945 C3 -0.1193350000 2 C2_0 C 0.0568327126 0.7063409743 0.6369819231 C3 0.4659746000 2 H0_0 H -0.0343734143 0.7684402418 0.4619896592 H 0.3325750000 0 C0_0 C -0.0590501362 0.8852553544 0.3819245401 C2 0.5043514000 1 H1_0 H 0.2175621843 1.0178449203 0.7910244665 H 0.0677642000 0 H2_0 H 0.3005711390 0.9556972935 0.7531888329 H 0.0677642000 0 H3_0 H 0.2431171133 0.9673498187 1.1466369086 H 0.0677642000 0 H8_0 H 0.0601667424 0.9877117539 0.5494168007 H 0.1201610000 0 C3_0 C -0.0009565218 0.6535868424 0.5487316912 C3 -0.3694294000 2 C7_0 C 0.1410056797 0.6909213828 0.7863600015 C3 -0.1393062000 2 N2_0 N -0.1303634412 0.8850699703 0.2524294754 N -0.4826460000 1 N1_0 N -0.0858922976 0.6619913268 0.3782379184 N 0.6580224000 2 C4_0 C 0.0253829559 0.5901491078 0.6184262272 C3 -0.0094750000 2 C6_0 C 0.1660788508 0.6280783357 0.8488409954 C3 -0.1201610000 2 H7_0 H 0.1882111847 0.7288160676 0.8534223546 H 0.1201610000 0 O0_0 O -0.1134612021 0.7180464615 0.3086419485 O1 -0.3770620000 2 O1_0 O -0.1309008407 0.6137729373 0.2961223160 O1 -0.3770620000 2 C5_0 C 0.1077165775 0.5771453148 0.7680866184 C3 -0.1201610000 2 H4_0 H -0.0210902663 0.5520440015 0.5482414436 H 0.1201610000 0 H6_0 H 0.2319738855 0.6189741934 0.9633604328 H 0.1201610000 0 H5_0 H 0.1274553453 0.5277791235 0.8190912288 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_686 _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 15.0497676797 _cell_length_b 3.9050770986 _cell_length_c 20.2142435191 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5679992475 0.9088517139 0.2391019791 S2 -0.0456008000 3 C8_0 C -0.6742976348 1.0496703190 0.2562490846 C3 0.4517458000 2 C11_0 C -0.5747469727 1.0344443776 0.1567249048 C3 0.0995224000 2 N0_0 N -0.7201701678 1.0204981733 0.3146102112 N -0.5066723000 2 C9_0 C -0.7125208306 1.1984738247 0.1997586692 C3 -0.4854364000 2 C1_0 C -0.4991783717 0.9759811469 0.1105894890 C4 -0.1639421000 3 C10_0 C -0.6551449862 1.1835485596 0.1436549968 C3 -0.1193350000 2 C2_0 C -0.6986365925 0.8767802742 0.3741862749 C3 0.4659746000 2 H0_0 H -0.7855419812 1.1053261654 0.3142509177 H 0.3325750000 0 C0_0 C -0.7971744159 1.3515823340 0.2010454301 C2 0.5043514000 1 H1_0 H -0.5163159788 1.0761142051 0.0615859851 H 0.0677642000 0 H2_0 H -0.4844430563 0.7017946455 0.1056675813 H 0.0677642000 0 H3_0 H -0.4385108368 1.1015521053 0.1285848433 H 0.0677642000 0 H8_0 H -0.6730503809 1.2817900329 0.0951337855 H 0.1201610000 0 C3_0 C -0.7648080408 0.8488198030 0.4250452408 C3 -0.3694294000 2 C7_0 C -0.6130243346 0.7497131177 0.3893575195 C3 -0.1393062000 2 N2_0 N -0.8669406281 1.4839552537 0.2043093937 N -0.4826460000 1 N1_0 N -0.8538253683 0.9724719242 0.4171786813 N 0.6580224000 2 C4_0 C -0.7441978861 0.6995122188 0.4864352357 C3 -0.0094750000 2 C6_0 C -0.5945596277 0.6004868628 0.4498979906 C3 -0.1201610000 2 H7_0 H -0.5590810634 0.7739385965 0.3538564043 H 0.1201610000 0 O0_0 O -0.9088096591 0.9232476032 0.4624522782 O1 -0.3770620000 2 O1_0 O -0.8751247973 1.1322044805 0.3649337832 O1 -0.3770620000 2 C5_0 C -0.6602178884 0.5739504559 0.4991238556 C3 -0.1201610000 2 H4_0 H -0.7968313311 0.6903532904 0.5232553839 H 0.1201610000 0 H6_0 H -0.5275850287 0.5053550549 0.4589215751 H 0.1201610000 0 H5_0 H -0.6451531285 0.4581831996 0.5468150320 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_687 _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 3.9689207353 _cell_length_b 7.2351097887 _cell_length_c 20.6662466246 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.5823888020 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3208925952 0.8651361456 -0.1890599069 S2 -0.0456008000 3 C8_0 C -0.1635140196 0.6491974318 -0.1707221304 C3 0.4517458000 2 C11_0 C -0.1994351652 0.8479231503 -0.2698560419 C3 0.0995224000 2 N0_0 N -0.1779513023 0.5587458735 -0.1124120871 N -0.5066723000 2 C9_0 C -0.0131924340 0.5690313999 -0.2256715678 C3 -0.4854364000 2 C1_0 C -0.2799515414 0.9978212249 -0.3166184360 C4 -0.1639421000 3 C10_0 C -0.0380422233 0.6838448367 -0.2815502836 C3 -0.1193350000 2 C2_0 C -0.3111011009 0.6064044893 -0.0535476409 C3 0.4659746000 2 H0_0 H -0.0757726767 0.4266765649 -0.1113251004 H 0.3325750000 0 C0_0 C 0.1488973110 0.3962178396 -0.2231767548 C2 0.5043514000 1 H1_0 H -0.1758516795 1.1310904148 -0.3011662171 H 0.0677642000 0 H2_0 H -0.5535270008 1.0162362188 -0.3206899350 H 0.0677642000 0 H3_0 H -0.1789667648 0.9618956308 -0.3644554811 H 0.0677642000 0 H8_0 H 0.0620915025 0.6461897393 -0.3288968956 H 0.1201610000 0 C3_0 C -0.2867527978 0.4805728585 -0.0000286200 C3 -0.3694294000 2 C7_0 C -0.4735481972 0.7771678207 -0.0413150414 C3 -0.1393062000 2 N2_0 N 0.2860020209 0.2533638824 -0.2187727716 N -0.4826460000 1 N1_0 N -0.1077723405 0.3092108437 -0.0041180628 N 0.6580224000 2 C4_0 C -0.4299821460 0.5247811015 0.0604765581 C3 -0.0094750000 2 C6_0 C -0.6111301319 0.8182905804 0.0186876206 C3 -0.1201610000 2 H7_0 H -0.4933941102 0.8799052885 -0.0795072420 H 0.1201610000 0 O0_0 O 0.0079841494 0.2547285322 -0.0581723459 O1 -0.3770620000 2 O1_0 O -0.0629157725 0.2171003488 0.0462897949 O1 -0.3770620000 2 C5_0 C -0.5938292885 0.6908118159 0.0699690686 C3 -0.1201610000 2 H4_0 H -0.4075244133 0.4234203097 0.0990444526 H 0.1201610000 0 H6_0 H -0.7367494429 0.9510620134 0.0254539620 H 0.1201610000 0 H5_0 H -0.7072275416 0.7225766314 0.1167783795 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_688 _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 7.1743066319 _cell_length_b 8.8009081141 _cell_length_c 18.9215468046 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5001476310 0.5504569930 0.9736405200 S2 -0.0456008000 3 C8_0 C 0.5580448915 0.3647456035 0.9527280679 C3 0.4517458000 2 C11_0 C 0.4979091001 0.6059356336 0.8853522727 C3 0.0995224000 2 N0_0 N 0.5677127720 0.2443388007 0.9988650478 N -0.5066723000 2 C9_0 C 0.5767165339 0.3486535450 0.8793773543 C3 -0.4854364000 2 C1_0 C 0.4534660130 0.7652650604 0.8649377796 C4 -0.1639421000 3 C10_0 C 0.5401705152 0.4864810452 0.8420356382 C3 -0.1193350000 2 C2_0 C 0.5894413662 0.2415338852 1.0708711232 C3 0.4659746000 2 H0_0 H 0.5468832923 0.1364110524 0.9786078948 H 0.3325750000 0 C0_0 C 0.6245367443 0.2101747807 0.8466953056 C2 0.5043514000 1 H1_0 H 0.3228609686 0.8037951763 0.8893310840 H 0.0677642000 0 H2_0 H 0.4375828288 0.7705352542 0.8073488095 H 0.0677642000 0 H3_0 H 0.5638777118 0.8449333323 0.8803910628 H 0.0677642000 0 H8_0 H 0.5395640829 0.4953703316 0.7846985357 H 0.1201610000 0 C3_0 C 0.5673995804 0.1028415009 1.1096995272 C3 -0.3694294000 2 C7_0 C 0.6367404973 0.3724304217 1.1100748581 C3 -0.1393062000 2 N2_0 N 0.6654631616 0.0954849437 0.8193415401 N -0.4826460000 1 N1_0 N 0.5185346508 -0.0383019812 1.0762788891 N 0.6580224000 2 C4_0 C 0.5934986580 0.0995250277 1.1832726014 C3 -0.0094750000 2 C6_0 C 0.6588030034 0.3668486893 1.1826430705 C3 -0.1201610000 2 H7_0 H 0.6601157542 0.4791246315 1.0824704183 H 0.1201610000 0 O0_0 O 0.4925947421 -0.1534750072 1.1131331157 O1 -0.3770620000 2 O1_0 O 0.5020431282 -0.0426281286 1.0095200337 O1 -0.3770620000 2 C5_0 C 0.6373158187 0.2302313457 1.2201134649 C3 -0.1201610000 2 H4_0 H 0.5816619318 -0.0091646109 1.2101652950 H 0.1201610000 0 H6_0 H 0.6957525384 0.4708943516 1.2105511083 H 0.1201610000 0 H5_0 H 0.6567117620 0.2261729090 1.2771267585 H 0.1201610000 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 8.3876439442 _cell_length_b 13.2211023105 _cell_length_c 21.6313035067 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.4422322946 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7424219614 0.3955934687 -0.5743609393 S2 -0.0456008000 3 C8_0 C -0.5886532342 0.3813893354 -0.5312571042 C3 0.4517458000 2 C11_0 C -0.6113823251 0.3903505654 -0.6453439465 C3 0.0995224000 2 N0_0 N -0.6017135350 0.3767883950 -0.4673879286 N -0.5066723000 2 C9_0 C -0.4388667810 0.3755524056 -0.5715123946 C3 -0.4854364000 2 C1_0 C -0.6776575614 0.3988378353 -0.7051817361 C4 -0.1639421000 3 C10_0 C -0.4546701055 0.3793722390 -0.6361449767 C3 -0.1193350000 2 C2_0 C -0.7322915838 0.3735365003 -0.4202079885 C3 0.4659746000 2 H0_0 H -0.4942950295 0.3716873324 -0.4497372980 H 0.3325750000 0 C0_0 C -0.2919733116 0.3706826442 -0.5481370700 C2 0.5043514000 1 H1_0 H -0.6099242436 0.3497673554 -0.7413429851 H 0.0677642000 0 H2_0 H -0.6698275506 0.4771741295 -0.7227522121 H 0.0677642000 0 H3_0 H -0.8051084653 0.3756118725 -0.6987909706 H 0.0677642000 0 H8_0 H -0.3518986817 0.3712286731 -0.6736884057 H 0.1201610000 0 C3_0 C -0.7083290515 0.3651163318 -0.3561181741 C3 -0.3694294000 2 C7_0 C -0.8938808233 0.3783246044 -0.4307895009 C3 -0.1393062000 2 N2_0 N -0.1731601907 0.3695960557 -0.5263247902 N -0.4826460000 1 N1_0 N -0.5512189531 0.3605978978 -0.3387198581 N 0.6580224000 2 C4_0 C -0.8416616857 0.3610486677 -0.3071954570 C3 -0.0094750000 2 C6_0 C -1.0228001120 0.3747001285 -0.3817980617 C3 -0.1201610000 2 H7_0 H -0.9214463001 0.3850255424 -0.4779920283 H 0.1201610000 0 O0_0 O -0.5376567525 0.3511780941 -0.2822977515 O1 -0.3770620000 2 O1_0 O -0.4269949213 0.3670468946 -0.3808240098 O1 -0.3770620000 2 C5_0 C -0.9978573994 0.3658572899 -0.3193496444 C3 -0.1201610000 2 H4_0 H -0.8182708637 0.3537027777 -0.2595383819 H 0.1201610000 0 H6_0 H -1.1452976981 0.3780558199 -0.3923124859 H 0.1201610000 0 H5_0 H -1.0994292713 0.3607979328 -0.2808980992 H 0.1201610000 0 C9_1 C -0.8778463749 0.1527783446 -0.6003373609 C3 -0.4854364000 2 C0_1 C -1.0038138096 0.1873196337 -0.6306840750 C2 0.5043514000 1 C8_1 C -0.8868956412 0.1342697708 -0.5358729713 C3 0.4517458000 2 C10_1 C -0.7183551111 0.1396764552 -0.6346360912 C3 -0.1193350000 2 N2_1 N -1.0988838086 0.2186206307 -0.6598978287 N -0.4826460000 1 S0_1 S -0.6965997845 0.1037022112 -0.5203446802 S2 -0.0456008000 3 N0_1 N -1.0264280071 0.1395867119 -0.4925922690 N -0.5066723000 2 C11_1 C -0.6065908275 0.1132795699 -0.5983233509 C3 0.0995224000 2 H8_1 H -0.6867756443 0.1506696734 -0.6849939268 H 0.1201610000 0 C2_1 C -1.0533818618 0.1265731733 -0.4287909830 C3 0.4659746000 2 H0_1 H -1.1319982728 0.1572104646 -0.5090092850 H 0.3325750000 0 C1_1 C -0.4302447158 0.0962519593 -0.6181206458 C4 -0.1639421000 3 C3_1 C -1.2140498244 0.1306414256 -0.3933370082 C3 -0.3694294000 2 C7_1 C -0.9272146904 0.1090293574 -0.3940530501 C3 -0.1393062000 2 H1_1 H -0.3997564554 0.1052010476 -0.6691272596 H 0.0677642000 0 H2_1 H -0.3936535409 0.0201761749 -0.6056263418 H 0.0677642000 0 H3_1 H -0.3585598307 0.1513059224 -0.5966567892 H 0.0677642000 0 N1_1 N -1.3546828992 0.1472779197 -0.4216851892 N 0.6580224000 2 C4_1 C -1.2412852523 0.1167808218 -0.3279787987 C3 -0.0094750000 2 C6_1 C -0.9571084993 0.0950054403 -0.3298570687 C3 -0.1201610000 2 H7_1 H -0.8020773304 0.1093159483 -0.4172549538 H 0.1201610000 0 O0_1 O -1.4913534033 0.1468844726 -0.3883728770 O1 -0.3770620000 2 O1_1 O -1.3375835788 0.1616337497 -0.4802641387 O1 -0.3770620000 2 C5_1 C -1.1149577500 0.0984714479 -0.2960078056 C3 -0.1201610000 2 H4_1 H -1.3656283133 0.1208715953 -0.3039623091 H 0.1201610000 0 H6_1 H -0.8548021776 0.0821098032 -0.3057143649 H 0.1201610000 0 H5_1 H -1.1365485537 0.0882938048 -0.2453787090 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_690 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2702716006 _cell_length_b 28.5500235826 _cell_length_c 12.1799458878 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.8631940275 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5671607790 0.2139317043 0.8379195976 S2 -0.0456008000 3 C8_0 C -0.7139745188 0.1653641968 0.7970695959 C3 0.4517458000 2 C11_0 C -0.4806069762 0.1963661339 0.9809052038 C3 0.0995224000 2 N0_0 N -0.8285724029 0.1542342193 0.6878674906 N -0.5066723000 2 C9_0 C -0.6946374517 0.1364092338 0.8932868145 C3 -0.4854364000 2 C1_0 C -0.3443576040 0.2265214418 1.0693513816 C4 -0.1639421000 3 C10_0 C -0.5604838709 0.1544381838 0.9963592813 C3 -0.1193350000 2 C2_0 C -0.8960362399 0.1808064391 0.5900571045 C3 0.4659746000 2 H0_0 H -0.8921903395 0.1214388643 0.6767182482 H 0.3325750000 0 C0_0 C -0.8012843506 0.0951106002 0.8911668562 C2 0.5043514000 1 H1_0 H -0.1928031915 0.2173407839 1.0804866195 H 0.0677642000 0 H2_0 H -0.3715723678 0.2218890698 1.1524885608 H 0.0677642000 0 H3_0 H -0.3626503822 0.2637327874 1.0462967490 H 0.0677642000 0 H8_0 H -0.5309571397 0.1375677078 1.0800037937 H 0.1201610000 0 C3_0 C -1.0277566730 0.1612630373 0.4871127476 C3 -0.3694294000 2 C7_0 C -0.8435784386 0.2282128734 0.5842648086 C3 -0.1393062000 2 N2_0 N -0.8879793240 0.0608104094 0.8945104517 N -0.4826460000 1 N1_0 N -1.1005638951 0.1142463231 0.4811009406 N 0.6580224000 2 C4_0 C -1.0961277681 0.1882589672 0.3861063878 C3 -0.0094750000 2 C6_0 C -0.9145430626 0.2541293847 0.4841574393 C3 -0.1201610000 2 H7_0 H -0.7483691339 0.2455224184 0.6599861157 H 0.1201610000 0 O0_0 O -1.0415528314 0.0877083379 0.5683821701 O1 -0.3770620000 2 O1_0 O -1.2202973805 0.1002501505 0.3900193356 O1 -0.3770620000 2 C5_0 C -1.0405000235 0.2343669031 0.3834425213 C3 -0.1201610000 2 H4_0 H -1.1960571086 0.1715662847 0.3111498366 H 0.1201610000 0 H6_0 H -0.8715701448 0.2907111987 0.4844704390 H 0.1201610000 0 H5_0 H -1.0957171154 0.2555952525 0.3059927018 H 0.1201610000 0 O1_1 O -0.6103592207 0.3220139303 0.7502695160 O1 -0.3770620000 2 N1_1 N -0.6128348670 0.3455535915 0.8362841512 N 0.6580224000 2 O0_1 O -0.5239570342 0.3319425766 0.9378174400 O1 -0.3770620000 2 C3_1 C -0.7167147340 0.3888412865 0.8194862500 C3 -0.3694294000 2 C2_1 C -0.7037595691 0.4211529953 0.9118548953 C3 0.4659746000 2 C4_1 C -0.8288359654 0.3994004174 0.7057353065 C3 -0.0094750000 2 N0_1 N -0.5925453528 0.4106301683 1.0218471664 N -0.5066723000 2 C7_1 C -0.8074154104 0.4635673139 0.8821057858 C3 -0.1393062000 2 C5_1 C -0.9266338940 0.4413364399 0.6801827700 C3 -0.1201610000 2 H4_1 H -0.8338222944 0.3736041238 0.6392087405 H 0.1201610000 0 C8_1 C -0.5476714483 0.4360811025 1.1220804873 C3 0.4517458000 2 H0_1 H -0.5288334832 0.3779466472 1.0259521616 H 0.3325750000 0 C6_1 C -0.9143798062 0.4734349598 0.7695919093 C3 -0.1201610000 2 H7_1 H -0.8031971161 0.4897992349 0.9474674095 H 0.1201610000 0 H5_1 H -1.0080101033 0.4498753142 0.5914342672 H 0.1201610000 0 S0_1 S -0.6492249134 0.4885239474 1.1437399143 S2 -0.0456008000 3 C9_1 C -0.4111979166 0.4211868784 1.2249717762 C3 -0.4854364000 2 H6_1 H -0.9882616489 0.5069923260 0.7497659011 H 0.1201610000 0 C11_1 C -0.5132661945 0.4909778123 1.2881664577 C3 0.0995224000 2 C0_1 C -0.3081710773 0.3788941244 1.2319722213 C2 0.5043514000 1 C10_1 C -0.3934740868 0.4529848115 1.3181935309 C3 -0.1193350000 2 C1_1 C -0.5412724496 0.5307823868 1.3606632400 C4 -0.1639421000 3 N2_1 N -0.2277889736 0.3431466456 1.2344080924 N -0.4826460000 1 H8_1 H -0.2922336033 0.4475954091 1.4037961597 H 0.1201610000 0 H1_1 H -0.6664911047 0.5245264138 1.3914449054 H 0.0677642000 0 H2_1 H -0.4127249917 0.5349308031 1.4358673213 H 0.0677642000 0 H3_1 H -0.5675713532 0.5637621952 1.3119711682 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_691 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2047575109 _cell_length_b 3.9655909283 _cell_length_c 83.0385086493 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.8014503400 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5194057171 0.8809275667 0.9198566128 S2 -0.0456008000 3 C8_0 C -0.3036726770 0.7251354141 0.9249997423 C3 0.4517458000 2 C11_0 C -0.4951218396 0.7586841542 0.8998634769 C3 0.0995224000 2 N0_0 N -0.2189101919 0.7437637870 0.9397216265 N -0.5066723000 2 C9_0 C -0.2184553179 0.5743126972 0.9115792603 C3 -0.4854364000 2 C1_0 C -0.6412594407 0.8360943311 0.8877533325 C4 -0.1639421000 3 C10_0 C -0.3294740410 0.5979478152 0.8974336066 C3 -0.1193350000 2 C2_0 C -0.2737419204 0.8828686070 0.9540791829 C3 0.4659746000 2 H0_0 H -0.0864486975 0.6424682253 0.9405502301 H 0.3325750000 0 C0_0 C -0.0441905430 0.4149782042 0.9122356219 C2 0.5043514000 1 H1_0 H -0.7707993408 0.6989487690 0.8902655455 H 0.0677642000 0 H2_0 H -0.5907980490 0.7680291606 0.8756897576 H 0.0677642000 0 H3_0 H -0.6761019806 1.1054047237 0.8877953556 H 0.0677642000 0 H8_0 H -0.2865214917 0.4970252822 0.8858365616 H 0.1201610000 0 C3_0 C -0.1517262144 0.8731383922 0.9677074924 C3 -0.3694294000 2 C7_0 C -0.4481128814 1.0393027209 0.9564176093 C3 -0.1393062000 2 N2_0 N 0.0997656156 0.2780988762 0.9128615457 N -0.4826460000 1 N1_0 N 0.0261334342 0.7105894191 0.9673048229 N 0.6580224000 2 C4_0 C -0.2050877910 1.0182625421 0.9824426992 C3 -0.0094750000 2 C6_0 C -0.4975976444 1.1820230718 0.9710335628 C3 -0.1201610000 2 H7_0 H -0.5478848966 1.0495101343 0.9466427165 H 0.1201610000 0 O0_0 O 0.0827845379 0.5763209460 0.9543106221 O1 -0.3770620000 2 O1_0 O 0.1216919102 0.6998430480 0.9797954573 O1 -0.3770620000 2 C5_0 C -0.3752156876 1.1738880903 0.9841534107 C3 -0.1201610000 2 H4_0 H -0.1095778273 1.0049447805 0.9924943185 H 0.1201610000 0 H6_0 H -0.6327293046 1.3034788609 0.9721923981 H 0.1201610000 0 H5_0 H -0.4127965050 1.2858125329 0.9956670791 H 0.1201610000 0 H2_1 H -0.0955670997 1.0755298981 0.8735863325 H 0.0677642000 0 C1_1 C -0.1446227254 1.0094210585 0.8614840920 C4 -0.1639421000 3 C11_1 C 0.0029148254 1.0899677768 0.8494643930 C3 0.0995224000 2 H1_1 H -0.1790905203 0.7400328099 0.8613154844 H 0.0677642000 0 H3_1 H -0.2740676772 1.1464038670 0.8590033240 H 0.0677642000 0 S0_1 S -0.0175178698 0.9715046552 0.8293840223 S2 -0.0456008000 3 C10_1 C 0.1676636678 1.2517488472 0.8520968588 C3 -0.1193350000 2 C8_1 C 0.1988232658 1.1300996280 0.8245044340 C3 0.4517458000 2 C9_1 C 0.2811731914 1.2789242025 0.8380589924 C3 -0.4854364000 2 H8_1 H 0.2080782212 1.3506931100 0.8637762076 H 0.1201610000 0 N0_1 N 0.2873379654 1.1159844381 0.8098881475 N -0.5066723000 2 C0_1 C 0.4552030319 1.4393715366 0.8374989856 C2 0.5043514000 1 C2_1 C 0.2374769781 0.9810874707 0.7953475600 C3 0.4659746000 2 H0_1 H 0.4200700147 1.2176877816 0.8093589982 H 0.3325750000 0 N2_1 N 0.5991081308 1.5764710160 0.8368089379 N -0.4826460000 1 C3_1 C 0.3644430888 0.9956948304 0.7819936421 C3 -0.3694294000 2 C7_1 C 0.0643221365 0.8245830840 0.7925373460 C3 -0.1393062000 2 N1_1 N 0.5420252543 1.1576091523 0.7829508429 N 0.6580224000 2 C4_1 C 0.3168508983 0.8562333216 0.7670080436 C3 -0.0094750000 2 C6_1 C 0.0204698789 0.6876327717 0.7776878646 C3 -0.1201610000 2 H7_1 H -0.0386599225 0.8099550618 0.8021138662 H 0.1201610000 0 O0_1 O 0.6424866127 1.1711535567 0.7706946477 O1 -0.3770620000 2 O1_1 O 0.5939304741 1.2883293949 0.7961364446 O1 -0.3770620000 2 C5_1 C 0.1471541391 0.7018148513 0.7647967125 C3 -0.1201610000 2 H4_1 H 0.4169442439 0.8727332532 0.7572210453 H 0.1201610000 0 H6_1 H -0.1138608983 0.5653074710 0.7761627057 H 0.1201610000 0 H5_1 H 0.1134472316 0.5922904280 0.7531496133 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_692 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.8603211803 _cell_length_b 3.9957054290 _cell_length_c 28.8109950734 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.5992879698 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6384289456 0.6186835894 0.9552398451 S2 -0.0456008000 3 C8_0 C 0.6532645346 0.5713581248 1.0186514050 C3 0.4517458000 2 C11_0 C 0.5646844594 0.4169569621 0.9339566179 C3 0.0995224000 2 N0_0 N 0.7064655816 0.6784702499 1.0601064738 N -0.5066723000 2 C9_0 C 0.6020836540 0.3981135041 1.0227829797 C3 -0.4854364000 2 C1_0 C 0.5250352230 0.3676405596 0.8782841697 C4 -0.1639421000 3 C10_0 C 0.5521794462 0.3147061906 0.9741838106 C3 -0.1193350000 2 C2_0 C 0.7597153360 0.8554557340 1.0639082191 C3 0.4659746000 2 H0_0 H 0.7088118626 0.6199180123 1.0959254591 H 0.3325750000 0 C0_0 C 0.6015638689 0.3040902471 1.0697135711 C2 0.5043514000 1 H1_0 H 0.5512681923 0.2202935887 0.8608024093 H 0.0677642000 0 H2_0 H 0.5117433771 0.6073997454 0.8578263186 H 0.0677642000 0 H3_0 H 0.4804637533 0.2369947821 0.8728688440 H 0.0677642000 0 H8_0 H 0.5087995916 0.1793429790 0.9694244430 H 0.1201610000 0 C3_0 C 0.8093030724 0.9339561050 1.1132092865 C3 -0.3694294000 2 C7_0 C 0.7691904693 0.9701053775 1.0211335635 C3 -0.1393062000 2 N2_0 N 0.6008418417 0.2183773348 1.1083775125 N -0.4826460000 1 N1_0 N 0.8069054938 0.8310846970 1.1600483803 N 0.6580224000 2 C4_0 C 0.8643854544 1.1135430670 1.1177866724 C3 -0.0094750000 2 C6_0 C 0.8239335427 1.1447201894 1.0266162465 C3 -0.1201610000 2 H7_0 H 0.7333736682 0.9235981408 0.9825839892 H 0.1201610000 0 O0_0 O 0.8516646528 0.9097567647 1.2014606612 O1 -0.3770620000 2 O1_0 O 0.7594543498 0.6586160399 1.1584886960 O1 -0.3770620000 2 C5_0 C 0.8722692016 1.2167305603 1.0750786758 C3 -0.1201610000 2 H4_0 H 0.9000307556 1.1657299252 1.1562125882 H 0.1201610000 0 H6_0 H 0.8290308337 1.2285664109 0.9926099657 H 0.1201610000 0 H5_0 H 0.9148401418 1.3544655929 1.0782526130 H 0.1201610000 0 O0_1 O 0.6696734078 1.1230483368 0.8771999613 O1 -0.3770620000 2 N1_1 N 0.7089582111 1.3221489232 0.8724271204 N 0.6580224000 2 O1_1 O 0.7591059115 1.4122647605 0.9107172139 O1 -0.3770620000 2 C3_1 C 0.6977915983 1.4461607935 0.8229123248 C3 -0.3694294000 2 C2_1 C 0.7449786197 1.6370623852 0.8134646985 C3 0.4659746000 2 C4_1 C 0.6390037746 1.3570786551 0.7826970418 C3 -0.0094750000 2 N0_1 N 0.8009560140 1.7330124596 0.8533384694 N -0.5066723000 2 C7_1 C 0.7302536039 1.7145230769 0.7619362460 C3 -0.1393062000 2 C5_1 C 0.6258747176 1.4453855252 0.7330868260 C3 -0.1201610000 2 H4_1 H 0.6054338423 1.2100775818 0.7921602081 H 0.1201610000 0 C8_1 C 0.8550091058 1.8898992068 0.8545687727 C3 0.4517458000 2 H0_1 H 0.8025410101 1.6503427592 0.8879718523 H 0.3325750000 0 C6_1 C 0.6724147398 1.6216928511 0.7229392407 C3 -0.1201610000 2 H7_1 H 0.7643022607 1.8499213369 0.7516041330 H 0.1201610000 0 H5_1 H 0.5810284726 1.3703693720 0.7018193499 H 0.1201610000 0 S0_1 S 0.8660194383 2.0479347447 0.8030556657 S2 -0.0456008000 3 C9_1 C 0.9107002745 1.9391707183 0.8997605353 C3 -0.4854364000 2 H6_1 H 0.6633218562 1.6850384594 0.6837876786 H 0.1201610000 0 C11_1 C 0.9443984074 2.1723191467 0.8406107220 C3 0.0995224000 2 C0_1 C 0.9159788809 1.8227193858 0.9476038180 C2 0.5043514000 1 C10_1 C 0.9610672127 2.0998631597 0.8910130748 C3 -0.1193350000 2 C1_1 C 0.9834039828 2.3259812396 0.8155451668 C4 -0.1639421000 3 N2_1 N 0.9189194903 1.7187328413 0.9865321255 N -0.4826460000 1 H8_1 H 1.0075837804 2.1575496830 0.9218695096 H 0.1201610000 0 H1_1 H 0.9922052818 2.1478642731 0.7899668165 H 0.0677642000 0 H2_1 H 0.9592703236 2.5447739331 0.7923955424 H 0.0677642000 0 H3_1 H 1.0302421144 2.4035679607 0.8447047139 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 19.2911363215 _cell_length_b 8.2243327080 _cell_length_c 7.6001908918 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.0820816767 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1760708981 0.7732422436 0.1341288152 S2 -0.0456008000 3 C8_0 C -0.2013564831 0.9749800306 0.1542098882 C3 0.4517458000 2 C11_0 C -0.0957152146 0.8191571795 -0.0035410834 C3 0.0995224000 2 N0_0 N -0.2615423765 1.0370254829 0.2562855073 N -0.5066723000 2 C9_0 C -0.1491560106 1.0738557333 0.0530237115 C3 -0.4854364000 2 C1_0 C -0.0432339929 0.6891986117 -0.0681588994 C4 -0.1639421000 3 C10_0 C -0.0897006812 0.9826978123 -0.0353903648 C3 -0.1193350000 2 C2_0 C -0.3166652289 0.9651918403 0.3694569976 C3 0.4659746000 2 H0_0 H -0.2654491747 1.1627330621 0.2630932826 H 0.3325750000 0 C0_0 C -0.1544207764 1.2443457530 0.0470321569 C2 0.5043514000 1 H1_0 H -0.0655486883 0.5941558756 -0.1424573399 H 0.0677642000 0 H2_0 H -0.0248644768 0.6287969896 0.0436052969 H 0.0677642000 0 H3_0 H 0.0028989581 0.7432408609 -0.1553549281 H 0.0677642000 0 H8_0 H -0.0437389627 1.0381434985 -0.1186578875 H 0.1201610000 0 C3_0 C -0.3693310254 1.0640766088 0.4786473430 C3 -0.3694294000 2 C7_0 C -0.3257477270 0.7949360037 0.3849929492 C3 -0.1393062000 2 N2_0 N -0.1586954927 1.3864608583 0.0441492655 N -0.4826460000 1 N1_0 N -0.3661793693 1.2379279834 0.4794637234 N 0.6580224000 2 C4_0 C -0.4272354367 0.9919718082 0.5918946167 C3 -0.0094750000 2 C6_0 C -0.3834508315 0.7267410043 0.4965532145 C3 -0.1201610000 2 H7_0 H -0.2880271291 0.7137964721 0.3043999746 H 0.1201610000 0 O0_0 O -0.3169410711 1.3107763794 0.3743156970 O1 -0.3770620000 2 O1_0 O -0.4120043714 1.3162213159 0.5841933767 O1 -0.3770620000 2 C5_0 C -0.4349977606 0.8253359967 0.6003064186 C3 -0.1201610000 2 H4_0 H -0.4658280416 1.0713583453 0.6717985973 H 0.1201610000 0 H6_0 H -0.3884014914 0.5946588982 0.5025142990 H 0.1201610000 0 H5_0 H -0.4806501517 0.7729195616 0.6879441467 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_694 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.4491095562 _cell_length_b 16.3368230488 _cell_length_c 16.8381212351 _cell_angle_alpha 90.0000000000 _cell_angle_beta 150.4151679020 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9359683637 0.5726529318 -0.8442026416 S2 -0.0456008000 3 C8_0 C -0.9062530804 0.6770291583 -0.8235711105 C3 0.4517458000 2 C11_0 C -1.1020027141 0.5841119994 -0.9358046879 C3 0.0995224000 2 N0_0 N -0.7935502910 0.7175065647 -0.7640495670 N -0.5066723000 2 C9_0 C -1.0212905260 0.7190210700 -0.8843200030 C3 -0.4854364000 2 C1_0 C -1.1929570782 0.5125023249 -0.9888524670 C4 -0.1639421000 3 C10_0 C -1.1314770111 0.6650122471 -0.9482977857 C3 -0.1193350000 2 C2_0 C -0.6752683426 0.6907227570 -0.7050326313 C3 0.4659746000 2 H0_0 H -0.7983984434 0.7810584078 -0.7676499313 H 0.3325750000 0 C0_0 C -1.0267482361 0.8050086780 -0.8845162068 C2 0.5043514000 1 H1_0 H -1.3019197855 0.5348412691 -1.0612020309 H 0.0677642000 0 H2_0 H -1.1296535541 0.4779752477 -0.8859985862 H 0.0677642000 0 H3_0 H -1.2201007753 0.4696364808 -1.0614953445 H 0.0677642000 0 H8_0 H -1.2302290214 0.6851611764 -1.0023123299 H 0.1201610000 0 C3_0 C -0.5853825778 0.7488452287 -0.6685031867 C3 -0.3694294000 2 C7_0 C -0.6344605955 0.6073092083 -0.6766902744 C3 -0.1393062000 2 N2_0 N -1.0308298502 0.8766469310 -0.8852660960 N -0.4826460000 1 N1_0 N -0.6127118595 0.8353901657 -0.6894161875 N 0.6580224000 2 C4_0 C -0.4651294866 0.7226594943 -0.6106145550 C3 -0.0094750000 2 C6_0 C -0.5146899656 0.5829162697 -0.6181795002 C3 -0.1201610000 2 H7_0 H -0.6958932410 0.5608648714 -0.6980647271 H 0.1201610000 0 O0_0 O -0.7123228157 0.8633807522 -0.7310101266 O1 -0.3770620000 2 O1_0 O -0.5373485289 0.8816288452 -0.6662043647 O1 -0.3770620000 2 C5_0 C -0.4297817161 0.6406085599 -0.5858716809 C3 -0.1201610000 2 H4_0 H -0.4020028025 0.7694134722 -0.5864837516 H 0.1201610000 0 H6_0 H -0.4873477868 0.5178841695 -0.5982760558 H 0.1201610000 0 H5_0 H -0.3361829425 0.6208604598 -0.5404738405 H 0.1201610000 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 38.7578620991 _cell_length_b 3.9133635021 _cell_length_c 15.5429901643 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.1466847650 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6581566251 0.5645677499 -0.3292574126 S2 -0.0456008000 3 C8_0 C -0.6440435644 0.4564792676 -0.4333215803 C3 0.4517458000 2 C11_0 C -0.6960839617 0.7463851534 -0.3614179484 C3 0.0995224000 2 N0_0 N -0.6143454615 0.2838289582 -0.4588219175 N -0.5066723000 2 C9_0 C -0.6678821621 0.5685744906 -0.4914801935 C3 -0.4854364000 2 C1_0 C -0.7225248991 0.8796079676 -0.2957863814 C4 -0.1639421000 3 C10_0 C -0.6972246786 0.7329998158 -0.4491263739 C3 -0.1193350000 2 C2_0 C -0.5882966058 0.1519600968 -0.4130192162 C3 0.4659746000 2 H0_0 H -0.6104696000 0.2261809305 -0.5239360185 H 0.3325750000 0 C0_0 C -0.6637727104 0.5095406968 -0.5808731687 C2 0.5043514000 1 H1_0 H -0.7109604429 1.0507060041 -0.2496689457 H 0.0677642000 0 H2_0 H -0.7351921669 0.6704000638 -0.2583741620 H 0.0677642000 0 H3_0 H -0.7426928010 1.0181656648 -0.3276964424 H 0.0677642000 0 H8_0 H -0.7183254204 0.8383989377 -0.4834394853 H 0.1201610000 0 C3_0 C -0.5604203335 -0.0338952363 -0.4569557113 C3 -0.3694294000 2 C7_0 C -0.5871132976 0.1873998843 -0.3229234409 C3 -0.1393062000 2 N2_0 N -0.6606470542 0.4549633438 -0.6551059827 N -0.4826460000 1 N1_0 N -0.5599584700 -0.1172733177 -0.5469902406 N 0.6580224000 2 C4_0 C -0.5326835325 -0.1565233742 -0.4120181055 C3 -0.0094750000 2 C6_0 C -0.5597359650 0.0609936859 -0.2796934841 C3 -0.1201610000 2 H7_0 H -0.6077925920 0.3172836402 -0.2852482042 H 0.1201610000 0 O0_0 O -0.5833454861 0.0003496890 -0.5920156286 O1 -0.3770620000 2 O1_0 O -0.5367943959 -0.3082235309 -0.5792881247 O1 -0.3770620000 2 C5_0 C -0.5320238011 -0.1073016427 -0.3242074732 C3 -0.1201610000 2 H4_0 H -0.5121502558 -0.2956921493 -0.4478150230 H 0.1201610000 0 H6_0 H -0.5600949023 0.0932775553 -0.2100428282 H 0.1201610000 0 H5_0 H -0.5104852308 -0.2046159823 -0.2900183479 H 0.1201610000 0 H8_1 H -0.7641927228 0.3943096461 -0.4226594559 H 0.1201610000 0 C10_1 C -0.7888391526 0.5028442670 -0.4382762067 C3 -0.1193350000 2 C9_1 C -0.8180937349 0.5274874597 -0.3777096752 C3 -0.4854364000 2 C11_1 C -0.7948086268 0.6283704755 -0.5180583084 C3 0.0995224000 2 C0_1 C -0.8190147680 0.4164770655 -0.2914526058 C2 0.5043514000 1 C8_1 C -0.8467989093 0.6774195546 -0.4134503629 C3 0.4517458000 2 S0_1 S -0.8369556291 0.7779158037 -0.5205058326 S2 -0.0456008000 3 C1_1 C -0.7707489537 0.6456056197 -0.5968301731 C4 -0.1639421000 3 N2_1 N -0.8205917687 0.3242290878 -0.2195534796 N -0.4826460000 1 N0_1 N -0.8772197502 0.7381786546 -0.3657240450 N -0.5066723000 2 H1_1 H -0.7822784870 0.5253644476 -0.6519426451 H 0.0677642000 0 H2_1 H -0.7645184905 0.9110496767 -0.6150811529 H 0.0677642000 0 H3_1 H -0.7465573360 0.5124918056 -0.5853367370 H 0.0677642000 0 C2_1 C -0.9077331811 0.8822373195 -0.3869866627 C3 0.4659746000 2 H0_1 H -0.8777718094 0.6803709120 -0.3004806196 H 0.3325750000 0 C3_1 C -0.9346002406 0.9501663796 -0.3210851443 C3 -0.3694294000 2 C7_1 C -0.9145908305 0.9705476807 -0.4723311168 C3 -0.1393062000 2 N1_1 N -0.9316803676 0.8619928211 -0.2321665065 N 0.6580224000 2 C4_1 C -0.9657304567 1.1045026338 -0.3417394911 C3 -0.0094750000 2 C6_1 C -0.9455022691 1.1212443227 -0.4911912888 C3 -0.1201610000 2 H7_1 H -0.8958665994 0.9133615067 -0.5256262276 H 0.1201610000 0 O0_1 O -0.9555817312 0.9406194592 -0.1779968063 O1 -0.3770620000 2 O1_1 O -0.9051490169 0.7029515563 -0.2103974576 O1 -0.3770620000 2 C5_1 C -0.9713046136 1.1911273493 -0.4257536254 C3 -0.1201610000 2 H4_1 H -0.9853562320 1.1524318566 -0.2898895326 H 0.1201610000 0 H6_1 H -0.9494919368 1.1840830474 -0.5581222380 H 0.1201610000 0 H5_1 H -0.9956772976 1.3088897202 -0.4401227688 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_696 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 19.8095452963 _cell_length_b 8.0142708911 _cell_length_c 15.4091949555 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.6685312314 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6406080305 0.9760774243 -1.0004772973 S2 -0.0456008000 3 C8_0 C 0.6543902501 1.1803335228 -1.0347239012 C3 0.4517458000 2 C11_0 C 0.5632696352 1.0230020664 -0.9317391319 C3 0.0995224000 2 N0_0 N 0.7095349528 1.2428022609 -1.0920759619 N -0.5066723000 2 C9_0 C 0.5991746729 1.2804465881 -0.9949778545 C3 -0.4854364000 2 C1_0 C 0.5240659065 0.8907116954 -0.8760476314 C4 -0.1639421000 3 C10_0 C 0.5482166727 1.1888709573 -0.9368234301 C3 -0.1193350000 2 C2_0 C 0.7666211373 1.1677632454 -1.1391835113 C3 0.4659746000 2 H0_0 H 0.7095707905 1.3700826058 -1.1045102866 H 0.3325750000 0 C0_0 C 0.5949532468 1.4518139037 -1.0130507897 C2 0.5043514000 1 H1_0 H 0.5237489997 0.7731652133 -0.9124650536 H 0.0677642000 0 H2_0 H 0.4709229948 0.9317869955 -0.8538750425 H 0.0677642000 0 H3_0 H 0.5468466525 0.8659660260 -0.8172300998 H 0.0677642000 0 H8_0 H 0.5012280428 1.2461019574 -0.9023732221 H 0.1201610000 0 C3_0 C 0.8169834551 1.2652787573 -1.1961514733 C3 -0.3694294000 2 C7_0 C 0.7795179423 0.9946032627 -1.1357533587 C3 -0.1393062000 2 N2_0 N 0.5919653829 1.5940291392 -1.0295887068 N -0.4826460000 1 N1_0 N 0.8108592247 1.4418669645 -1.2060303725 N 0.6580224000 2 C4_0 C 0.8756455571 1.1898806295 -1.2453344927 C3 -0.0094750000 2 C6_0 C 0.8376131881 0.9230991801 -1.1848862060 C3 -0.1201610000 2 H7_0 H 0.7429026466 0.9132578422 -1.0950858735 H 0.1201610000 0 O0_0 O 0.8561281160 1.5190972551 -1.2576560567 O1 -0.3770620000 2 O1_0 O 0.7597200024 1.5179684369 -1.1623017795 O1 -0.3770620000 2 C5_0 C 0.8864951553 1.0204678208 -1.2399811360 C3 -0.1201610000 2 H4_0 H 0.9114354273 1.2700202301 -1.2879619711 H 0.1201610000 0 H6_0 H 0.8440427563 0.7883900262 -1.1818409921 H 0.1201610000 0 H5_0 H 0.9317365672 0.9631168296 -1.2792959137 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_697 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.1670304485 _cell_length_b 8.0955075222 _cell_length_c 17.5289360775 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.1198498639 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2825957957 1.0264714649 -0.9284326231 S2 -0.0456008000 3 C8_0 C 0.3125444566 0.8227935577 -0.9377359406 C3 0.4517458000 2 C11_0 C 0.2113409489 0.9848786166 -0.8487471467 C3 0.0995224000 2 N0_0 N 0.3705043759 0.7569537477 -0.9916912402 N -0.5066723000 2 C9_0 C 0.2678909811 0.7257977417 -0.8805091921 C3 -0.4854364000 2 C1_0 C 0.1608960225 1.1196675535 -0.8098144806 C4 -0.1639421000 3 C10_0 C 0.2109454672 0.8203270317 -0.8307749191 C3 -0.1193350000 2 C2_0 C 0.4241818540 0.8270362623 -1.0482089402 C3 0.4659746000 2 H0_0 H 0.3772863285 0.6296410577 -0.9906033166 H 0.3325750000 0 C0_0 C 0.2791531102 0.5543578677 -0.8741313062 C2 0.5043514000 1 H1_0 H 0.1298353026 1.1858580917 -0.8507938704 H 0.0677642000 0 H2_0 H 0.1961083194 1.2117746523 -0.7842229215 H 0.0677642000 0 H3_0 H 0.1169802798 1.0675454397 -0.7640605360 H 0.0677642000 0 H8_0 H 0.1717067105 0.7665092273 -0.7826004589 H 0.1201610000 0 C3_0 C 0.4788506916 0.7243183519 -1.0972537880 C3 -0.3694294000 2 C7_0 C 0.4304249286 0.9991426624 -1.0614198089 C3 -0.1393062000 2 N2_0 N 0.2892973133 0.4118162302 -0.8695766545 N -0.4826460000 1 N1_0 N 0.4782790088 0.5478954421 -1.0920643294 N 0.6580224000 2 C4_0 C 0.5365668725 0.7938763260 -1.1536361743 C3 -0.0094750000 2 C6_0 C 0.4874893321 1.0649496597 -1.1176705397 C3 -0.1201610000 2 H7_0 H 0.3912100526 1.0837073417 -1.0257495729 H 0.1201610000 0 O0_0 O 0.4300290484 0.4768269435 -1.0401938739 O1 -0.3770620000 2 O1_0 O 0.5250667772 0.4660746625 -1.1390248089 O1 -0.3770620000 2 C5_0 C 0.5413778632 0.9626346944 -1.1641677466 C3 -0.1201610000 2 H4_0 H 0.5775049172 0.7092601491 -1.1870506087 H 0.1201610000 0 H6_0 H 0.4914736197 1.1987252301 -1.1243960423 H 0.1201610000 0 H5_0 H 0.5865911640 1.0158862634 -1.2076690541 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_698 _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 25.5449016692 _cell_length_b 3.8989326940 _cell_length_c 28.8519063677 _cell_angle_alpha 90.0000000000 _cell_angle_beta 124.4228267218 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6277423589 0.7708516387 0.7101694977 S2 -0.0456008000 3 C8_0 C 0.6377594433 0.8335281179 0.6564189816 C3 0.4517458000 2 C11_0 C 0.5521233177 0.6014486528 0.6652777248 C3 0.0995224000 2 N0_0 N 0.6912384303 0.9529645365 0.6614090365 N -0.5066723000 2 C9_0 C 0.5834040440 0.7247497687 0.6051877309 C3 -0.4854364000 2 C1_0 C 0.5153616824 0.4901861268 0.6884910346 C4 -0.1639421000 3 C10_0 C 0.5352936535 0.5919582293 0.6110586073 C3 -0.1193350000 2 C2_0 C 0.7450474879 1.1064010172 0.7053354178 C3 0.4659746000 2 H0_0 H 0.6939945622 0.9182474908 0.6272213892 H 0.3325750000 0 C0_0 C 0.5786440924 0.7502671308 0.5541856746 C2 0.5043514000 1 H1_0 H 0.5013297867 0.7085452379 0.7033904325 H 0.0677642000 0 H2_0 H 0.5429280179 0.3130894936 0.7241157969 H 0.0677642000 0 H3_0 H 0.4718364822 0.3603785147 0.6555068353 H 0.0677642000 0 H8_0 H 0.4904477856 0.4914311650 0.5756440762 H 0.1201610000 0 C3_0 C 0.7967013373 1.1866610827 0.7007256842 C3 -0.3694294000 2 C7_0 C 0.7529515954 1.1933114639 0.7564187580 C3 -0.1393062000 2 N2_0 N 0.5767042340 0.7767089164 0.5127944484 N -0.4826460000 1 N1_0 N 0.7973525164 1.0900036216 0.6531552670 N 0.6580224000 2 C4_0 C 0.8513002072 1.3539628379 0.7447786819 C3 -0.0094750000 2 C6_0 C 0.8075027924 1.3517353312 0.7995594212 C3 -0.1201610000 2 H7_0 H 0.7159496732 1.1384651752 0.7630604869 H 0.1201610000 0 O0_0 O 0.7488866544 0.9460836655 0.6113738035 O1 -0.3770620000 2 O1_0 O 0.8459745602 1.1442998003 0.6540210844 O1 -0.3770620000 2 C5_0 C 0.8571967465 1.4357059605 0.7940424220 C3 -0.1201610000 2 H4_0 H 0.8883984507 1.4125412868 0.7383634466 H 0.1201610000 0 H6_0 H 0.8116077314 1.4116165968 0.8382955126 H 0.1201610000 0 H5_0 H 0.8996128617 1.5607652352 0.8285940951 H 0.1201610000 0 O1_1 O 0.6834188043 1.1514695972 0.8311030897 O1 -0.3770620000 2 N1_1 N 0.7221269584 0.9622091371 0.8711350596 N 0.6580224000 2 O0_1 O 0.7736547829 0.8713982993 0.8778871759 O1 -0.3770620000 2 C3_1 C 0.7085460626 0.8517095148 0.9105860388 C3 -0.3694294000 2 C2_1 C 0.7534303863 0.6651569024 0.9607989970 C3 0.4659746000 2 C4_1 C 0.6490730148 0.9458666592 0.8989011716 C3 -0.0094750000 2 N0_1 N 0.8106252464 0.5669238905 0.9710345336 N -0.5066723000 2 C7_1 C 0.7348086753 0.5895545789 0.9974537970 C3 -0.1393062000 2 C5_1 C 0.6325857048 0.8658510799 0.9356132606 C3 -0.1201610000 2 H4_1 H 0.6176196311 1.0893259987 0.8604229369 H 0.1201610000 0 C8_1 C 0.8625590278 0.4121522151 1.0168424616 C3 0.4517458000 2 H0_1 H 0.8146007992 0.6386759715 0.9385763659 H 0.3325750000 0 C6_1 C 0.6762017625 0.6868184147 0.9851978639 C3 -0.1201610000 2 H7_1 H 0.7658911555 0.4431875503 1.0356413805 H 0.1201610000 0 H5_1 H 0.5870955466 0.9442782983 0.9272449242 H 0.1201610000 0 S0_1 S 0.8732295473 0.3284605727 1.0802874333 S2 -0.0456008000 3 C9_1 C 0.9161849918 0.3079176976 1.0184097925 C3 -0.4854364000 2 H6_1 H 0.6635566125 0.6192628318 1.0142997017 H 0.1201610000 0 C11_1 C 0.9487692121 0.1631717392 1.1095107026 C3 0.0995224000 2 C0_1 C 0.9207450943 0.3435905256 0.9721875834 C2 0.5043514000 1 C10_1 C 0.9648219223 0.1676040657 1.0715637349 C3 -0.1193350000 2 C1_1 C 0.9868029779 0.0427451762 1.1690312453 C4 -0.1639421000 3 N2_1 N 0.9237440021 0.3752314318 0.9333845350 N -0.4826460000 1 H8_1 H 1.0095952130 0.0718651260 1.0802811933 H 0.1201610000 0 H1_1 H 1.0006020512 0.2562779052 1.1988219486 H 0.0677642000 0 H2_1 H 1.0303272292 -0.0805600756 1.1783540478 H 0.0677642000 0 H3_1 H 0.9602437075 -0.1413398957 1.1770963402 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 50.2192903046 _cell_length_b 3.9096962984 _cell_length_c 30.4019334836 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.0271695149 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8924930965 0.7237918918 0.6023536121 S2 -0.0456008000 3 C8_0 C -0.8853608401 0.5607414537 0.5432388146 C3 0.4517458000 2 C11_0 C -0.9344594195 0.7967759819 0.6336062667 C3 0.0995224000 2 N0_0 N -0.8558318397 0.4377984239 0.4974797709 N -0.5066723000 2 C9_0 C -0.9150064672 0.5638277685 0.5481904058 C3 -0.4854364000 2 C1_0 C -0.9562977336 0.9472249824 0.6898325208 C4 -0.1639421000 3 C10_0 C -0.9425310326 0.6966028583 0.5998790194 C3 -0.1193350000 2 C2_0 C -0.8244942253 0.4231441867 0.4839834463 C3 0.4659746000 2 H0_0 H -0.8564112716 0.3337569246 0.4666787715 H 0.3325750000 0 C0_0 C -0.9173883025 0.4468344950 0.5068013018 C2 0.5043514000 1 H1_0 H -0.9629594019 0.7580186237 0.7217413850 H 0.0677642000 0 H2_0 H -0.9792872705 1.0424444527 0.6974839437 H 0.0677642000 0 H3_0 H -0.9440773093 1.1615100454 0.6945272049 H 0.0677642000 0 H8_0 H -0.9676367203 0.7153018188 0.6116548797 H 0.1201610000 0 C3_0 C -0.7976623561 0.2713996680 0.4328664141 C3 -0.3694294000 2 C7_0 C -0.8165505947 0.5514539462 0.5183024273 C3 -0.1393062000 2 N2_0 N -0.9199031164 0.3496967402 0.4729973714 N -0.4826460000 1 N1_0 N -0.8025217831 0.1079271796 0.3961002408 N 0.6580224000 2 C4_0 C -0.7650341964 0.2700319078 0.4172460191 C3 -0.0094750000 2 C6_0 C -0.7843920236 0.5401618696 0.5024621111 C3 -0.1201610000 2 H7_0 H -0.8356372093 0.6625692449 0.5581953199 H 0.1201610000 0 O0_0 O -0.7786863151 -0.0459094659 0.3548055930 O1 -0.3770620000 2 O1_0 O -0.8309849264 0.1168748611 0.4062654806 O1 -0.3770620000 2 C5_0 C -0.7581041321 0.4042475196 0.4512881037 C3 -0.1201610000 2 H4_0 H -0.7455779042 0.1587266785 0.3776106352 H 0.1201610000 0 H6_0 H -0.7798937665 0.6405258270 0.5308631371 H 0.1201610000 0 H5_0 H -0.7326393257 0.4008333739 0.4383951984 H 0.1201610000 0 N2_1 N -0.8333313986 1.0789269597 0.6339967430 N -0.4826460000 1 C0_1 C -0.8348861928 0.9972464810 0.6725789645 C2 0.5043514000 1 C9_1 C -0.8362706050 0.8974338804 0.7185214211 C3 -0.4854364000 2 C8_1 C -0.8656480838 0.9010912509 0.7727899303 C3 0.4517458000 2 C10_1 C -0.8081644761 0.7776608922 0.7150042502 C3 -0.1193350000 2 S0_1 S -0.8575390646 0.7574036877 0.8174496409 S2 -0.0456008000 3 N0_1 N -0.8956166632 1.0166079100 0.7864866819 N -0.5066723000 2 C11_1 C -0.8155990497 0.6885210974 0.7648031959 C3 0.0995224000 2 H8_1 H -0.7831758239 0.7594198590 0.6765086684 H 0.1201610000 0 C2_1 C -0.9273546692 0.9932184945 0.8343321541 C3 0.4659746000 2 H0_1 H -0.8952993763 1.1339370078 0.7556148504 H 0.3325750000 0 C1_1 C -0.7931830583 0.5524041724 0.7774794580 C4 -0.1639421000 3 C3_1 C -0.9549972625 1.1287193877 0.8373713813 C3 -0.3694294000 2 C7_1 C -0.9349866467 0.8370215435 0.8826417947 C3 -0.1393062000 2 H1_1 H -0.7850423328 0.7565274343 0.7918512684 H 0.0677642000 0 H2_1 H -0.7709358834 0.4403641482 0.7401981560 H 0.0677642000 0 H3_1 H -0.8054006372 0.3564164903 0.8097919874 H 0.0677642000 0 N1_1 N -0.9510533070 1.3077089038 0.7927010231 N 0.6580224000 2 C4_1 C -0.9877689006 1.0956452168 0.8856743594 C3 -0.0094750000 2 C6_1 C -0.9674674448 0.8060068907 0.9295387718 C3 -0.1201610000 2 H7_1 H -0.9154463795 0.7358701745 0.8842785988 H 0.1201610000 0 O0_1 O -0.9221069655 1.3462049612 0.7478898923 O1 -0.3770620000 2 O1_1 O -0.9761805447 1.4260592416 0.7987746927 O1 -0.3770620000 2 C5_1 C -0.9943628172 0.9322053049 0.9314940140 C3 -0.1201610000 2 H4_1 H -1.0076123979 1.2042234197 0.8854888530 H 0.1201610000 0 H6_1 H -0.9715874000 0.6800682504 0.9651260815 H 0.1201610000 0 H5_1 H -1.0199668596 0.9054598335 0.9683600433 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 7.4159789982 _cell_length_b 15.8477570773 _cell_length_c 21.5959598984 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.7189324147 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.4283388156 0.1653350112 -0.9225989755 S2 -0.0456008000 3 C8_0 C -1.3077476393 0.0701342458 -0.9066469017 C3 0.4517458000 2 C11_0 C -1.4343955070 0.1658228235 -1.0038968588 C3 0.0995224000 2 N0_0 N -1.2681274639 0.0228535585 -0.8506045384 N -0.5066723000 2 C9_0 C -1.2702578434 0.0415077666 -0.9626919947 C3 -0.4854364000 2 C1_0 C -1.5316827203 0.2348519333 -1.0490379437 C4 -0.1639421000 3 C10_0 C -1.3442930598 0.0963829390 -1.0174033543 C3 -0.1193350000 2 C2_0 C -1.2554262002 0.0448906186 -0.7879727195 C3 0.4659746000 2 H0_0 H -1.2453824362 -0.0410452657 -0.8545778389 H 0.3325750000 0 C0_0 C -1.1712049680 -0.0342439924 -0.9627179323 C2 0.5043514000 1 H1_0 H -1.4971451961 0.2971007355 -1.0261220296 H 0.0677642000 0 H2_0 H -1.6873477836 0.2270757658 -1.0640748141 H 0.0677642000 0 H3_0 H -1.4887151723 0.2324777907 -1.0931121371 H 0.0677642000 0 H8_0 H -1.3282593449 0.0850396825 -1.0649684549 H 0.1201610000 0 C3_0 C -1.2412441465 -0.0188693263 -0.7395927905 C3 -0.3694294000 2 C7_0 C -1.2544562836 0.1296035011 -0.7676726153 C3 -0.1393062000 2 N2_0 N -1.0870403311 -0.0974199737 -0.9602508748 N -0.4826460000 1 N1_0 N -1.2453067170 -0.1074587982 -0.7538981039 N 0.6580224000 2 C4_0 C -1.2244660632 0.0030788671 -0.6749773796 C3 -0.0094750000 2 C6_0 C -1.2388888843 0.1499165974 -0.7038575363 C3 -0.1201610000 2 H7_0 H -1.2605277115 0.1807254511 -0.8019285696 H 0.1201610000 0 O0_0 O -1.2295518872 -0.1308943361 -0.8081832426 O1 -0.3770620000 2 O1_0 O -1.2644389602 -0.1591641821 -0.7131279128 O1 -0.3770620000 2 C5_0 C -1.2224771959 0.0866210732 -0.6567107578 C3 -0.1201610000 2 H4_0 H -1.2082772664 -0.0481027287 -0.6401043088 H 0.1201610000 0 H6_0 H -1.2384069005 0.2164556513 -0.6909481549 H 0.1201610000 0 H5_0 H -1.2068260106 0.1028777367 -0.6062747663 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 3.9713824240 _cell_length_b 29.5315817754 _cell_length_c 20.4262789753 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7732351017 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8288627617 0.9510261110 0.8049613509 S2 -0.0456008000 3 C8_0 C -0.6885896727 0.9012106251 0.7697874017 C3 0.4517458000 2 C11_0 C -0.6906366134 0.9352582140 0.8823781015 C3 0.0995224000 2 N0_0 N -0.7277134377 0.8871218439 0.7063681365 N -0.5066723000 2 C9_0 C -0.5311787867 0.8739515500 0.8169416726 C3 -0.4854364000 2 C1_0 C -0.7404747329 0.9656223046 0.9397499765 C4 -0.1639421000 3 C10_0 C -0.5381247623 0.8937316195 0.8806224835 C3 -0.1193350000 2 C2_0 C -0.8759503378 0.9068290227 0.6531218132 C3 0.4659746000 2 H0_0 H -0.6505185960 0.8543087455 0.6958035963 H 0.3325750000 0 C0_0 C -0.3749513099 0.8326451411 0.8009066524 C2 0.5043514000 1 H1_0 H -0.6205926582 0.9986574164 0.9314807146 H 0.0677642000 0 H2_0 H -0.6292107401 0.9500264083 0.9833557423 H 0.0677642000 0 H3_0 H -1.0083979324 0.9719173935 0.9495805147 H 0.0677642000 0 H8_0 H -0.4278462720 0.8777468434 0.9234636775 H 0.1201610000 0 C3_0 C -0.9172725287 0.8813058297 0.5938501977 C3 -0.3694294000 2 C7_0 C -0.9928029839 0.9520172083 0.6527634976 C3 -0.1393062000 2 N2_0 N -0.2381159812 0.7990688361 0.7857723320 N -0.4826460000 1 N1_0 N -0.7962361897 0.8357660375 0.5865996369 N 0.6580224000 2 C4_0 C -1.0746040560 0.9007472781 0.5390754115 C3 -0.0094750000 2 C6_0 C -1.1459082334 0.9704468591 0.5981554514 C3 -0.1201610000 2 H7_0 H -0.9552080474 0.9737200193 0.6951480273 H 0.1201610000 0 O0_0 O -0.8437359735 0.8153726281 0.5339237048 O1 -0.3770620000 2 O1_0 O -0.6388944966 0.8171923157 0.6332666042 O1 -0.3770620000 2 C5_0 C -1.1896397440 0.9448628229 0.5408154016 C3 -0.1201610000 2 H4_0 H -1.1018425679 0.8799935128 0.4954425718 H 0.1201610000 0 H6_0 H -1.2298273114 1.0055314204 0.6002729100 H 0.1201610000 0 H5_0 H -1.3092105919 0.9593751304 0.4978191257 H 0.1201610000 0 O1_1 O -0.8509617401 1.0633804966 0.7233700466 O1 -0.3770620000 2 N1_1 N -0.7008341714 1.0807904586 0.6746243780 N 0.6580224000 2 O0_1 O -0.6860854444 1.0606619715 0.6209667120 O1 -0.3770620000 2 C3_1 C -0.5497735369 1.1246448533 0.6806459955 C3 -0.3694294000 2 C2_1 C -0.5640785208 1.1507580541 0.7398457043 C3 0.4659746000 2 C4_1 C -0.3919069833 1.1419886367 0.6242691307 C3 -0.0094750000 2 N0_1 N -0.7180111639 1.1333820616 0.7944943781 N -0.5066723000 2 C7_1 C -0.4149094194 1.1941070878 0.7380016440 C3 -0.1393062000 2 C5_1 C -0.2461687239 1.1844048886 0.6246371851 C3 -0.1201610000 2 H4_1 H -0.3879967084 1.1208406688 0.5807085837 H 0.1201610000 0 C8_1 C -0.7598496987 1.1501805951 0.8564771246 C3 0.4517458000 2 H0_1 H -0.8107209185 1.1010759238 0.7858580015 H 0.3325750000 0 C6_1 C -0.2588181660 1.2104320980 0.6820992090 C3 -0.1201610000 2 H7_1 H -0.4236017724 1.2160029050 0.7807385890 H 0.1201610000 0 H5_1 H -0.1239314494 1.1971175176 0.5806300252 H 0.1201610000 0 S0_1 S -0.6241307135 1.2016499674 0.8867861489 S2 -0.0456008000 3 C9_1 C -0.9248478336 1.1254984865 0.9058869855 C3 -0.4854364000 2 H6_1 H -0.1428294993 1.2438303631 0.6840414394 H 0.1201610000 0 C11_1 C -0.7722718482 1.1900019266 0.9652609164 C3 0.0995224000 2 C0_1 C -1.0773973895 1.0834322130 0.8928633451 C2 0.5043514000 1 C10_1 C -0.9273079413 1.1486044204 0.9673328339 C3 -0.1193350000 2 C1_1 C -0.7161512928 1.2232608819 1.0191250426 C4 -0.1639421000 3 N2_1 N -1.2072211024 1.0490719311 0.8792565138 N -0.4826460000 1 H8_1 H -1.0455911105 1.1348556982 1.0111967852 H 0.1201610000 0 H1_1 H -0.8481615426 1.2121836712 1.0636645810 H 0.0677642000 0 H2_1 H -0.8059640350 1.2571957882 1.0057528753 H 0.0677642000 0 H3_1 H -0.4473486116 1.2265511541 1.0308616373 H 0.0677642000 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 7.8639290020 _cell_length_b 7.8320270966 _cell_length_c 11.4879479791 _cell_angle_alpha 104.4368513022 _cell_angle_beta 71.9782377940 _cell_angle_gamma 117.8788168182 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3113972885 0.0810231461 0.8977160482 S2 -0.0456008000 3 C8_0 C 0.5515262922 0.1074702397 0.8357375987 C3 0.4517458000 2 C11_0 C 0.3709356588 0.2380992833 1.0303841822 C3 0.0995224000 2 N0_0 N 0.6224468792 0.0346565652 0.7190263321 N -0.5066723000 2 C9_0 C 0.6729098087 0.2366317283 0.9160897627 C3 -0.4854364000 2 C1_0 C 0.2149534011 0.2777935460 1.1301317033 C4 -0.1639421000 3 C10_0 C 0.5678281589 0.3100026318 1.0260783388 C3 -0.1193350000 2 C2_0 C 0.5255316215 -0.1161768217 0.6385740204 C3 0.4659746000 2 H0_0 H 0.7683969520 0.1128939557 0.6773637378 H 0.3325750000 0 C0_0 C 0.8780121300 0.2917234864 0.8872632226 C2 0.5043514000 1 H1_0 H 0.1222074999 0.1575589140 1.1865190847 H 0.0677642000 0 H2_0 H 0.1177153704 0.3037452847 1.0924321264 H 0.0677642000 0 H3_0 H 0.2856496503 0.4091536085 1.1911047272 H 0.0677642000 0 H8_0 H 0.6403746061 0.4154762430 1.0971258208 H 0.1201610000 0 C3_0 C 0.6186474411 -0.1350464694 0.5104100587 C3 -0.3694294000 2 C7_0 C 0.3327222075 -0.2595696099 0.6767387589 C3 -0.1393062000 2 N2_0 N 1.0487182298 0.3383163081 0.8619700842 N -0.4826460000 1 N1_0 N 0.8115090240 0.0049388539 0.4595316135 N 0.6580224000 2 C4_0 C 0.5208851079 -0.2902036562 0.4273298103 C3 -0.0094750000 2 C6_0 C 0.2385114829 -0.4102326657 0.5935400845 C3 -0.1201610000 2 H7_0 H 0.2591781769 -0.2540901133 0.7739682300 H 0.1201610000 0 O0_0 O 0.9115225975 0.1406779666 0.5312218322 O1 -0.3770620000 2 O1_0 O 0.8763426498 -0.0087792707 0.3459786193 O1 -0.3770620000 2 C5_0 C 0.3315216586 -0.4266951929 0.4679690032 C3 -0.1201610000 2 H4_0 H 0.6007779034 -0.2984100809 0.3314725439 H 0.1201610000 0 H6_0 H 0.0913006032 -0.5201204713 0.6266273982 H 0.1201610000 0 H5_0 H 0.2553927182 -0.5488367102 0.4049015668 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_703 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.5245370769 _cell_length_b 3.9473208886 _cell_length_c 39.1205247184 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.8849899892 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1519664530 0.1209744687 0.4231784085 S2 -0.0456008000 3 C8_0 C -0.0478096474 -0.0209962532 0.4074716080 C3 0.4517458000 2 C11_0 C -0.1228262681 0.2574079964 0.4620411213 C3 0.0995224000 2 N0_0 N -0.0207215720 -0.1797083782 0.3764979453 N -0.5066723000 2 C9_0 C 0.0079966883 0.0428916403 0.4317060178 C3 -0.4854364000 2 C1_0 C -0.1898019441 0.4068516763 0.4894113167 C4 -0.1639421000 3 C10_0 C -0.0361659840 0.1995676818 0.4625003188 C3 -0.1193350000 2 C2_0 C -0.0645003871 -0.2672369908 0.3499059491 C3 0.4659746000 2 H0_0 H 0.0435876013 -0.2618341098 0.3717555151 H 0.3325750000 0 C0_0 C 0.0965503808 -0.0530335358 0.4266032401 C2 0.5043514000 1 H1_0 H -0.1592975612 0.4896408640 0.5114351050 H 0.0677642000 0 H2_0 H -0.2407825133 0.2221799259 0.4992788863 H 0.0677642000 0 H3_0 H -0.2228422363 0.6234171238 0.4795703922 H 0.0677642000 0 H8_0 H -0.0035978287 0.2637115880 0.4842859698 H 0.1201610000 0 C3_0 C -0.0201614330 -0.4505934819 0.3206472799 C3 -0.3694294000 2 C7_0 C -0.1528111307 -0.1857914711 0.3493939788 C3 -0.1393062000 2 N2_0 N 0.1698156875 -0.1377659998 0.4226382397 N -0.4826460000 1 N1_0 N 0.0663420166 -0.5818497943 0.3193779277 N 0.6580224000 2 C4_0 C -0.0616617117 -0.5209478150 0.2920163623 C3 -0.0094750000 2 C6_0 C -0.1929165062 -0.2621470891 0.3211575433 C3 -0.1201610000 2 H7_0 H -0.1914281002 -0.0581098292 0.3712196467 H 0.1201610000 0 O0_0 O 0.1103634908 -0.5038132566 0.3428792636 O1 -0.3770620000 2 O1_0 O 0.0961822444 -0.7763518099 0.2952340855 O1 -0.3770620000 2 C5_0 C -0.1469341526 -0.4238210522 0.2918942792 C3 -0.1201610000 2 H4_0 H -0.0247304776 -0.6569757415 0.2703377183 H 0.1201610000 0 H6_0 H -0.2608762301 -0.1910998939 0.3217523442 H 0.1201610000 0 H5_0 H -0.1782585565 -0.4766560306 0.2695317414 H 0.1201610000 0 O0_1 O -0.3423166076 -0.4056754185 0.4402693550 O1 -0.3770620000 2 N1_1 N -0.3923164662 -0.3594421817 0.4186834530 N 0.6580224000 2 O1_1 O -0.3680529942 -0.1966976311 0.3909073285 O1 -0.3770620000 2 C3_1 C -0.4798026600 -0.4885226582 0.4257543369 C3 -0.3694294000 2 C2_1 C -0.5415152975 -0.4478983784 0.4023367289 C3 0.4659746000 2 C4_1 C -0.5038166396 -0.6519257430 0.4577647278 C3 -0.0094750000 2 N0_1 N -0.5175013669 -0.2904848201 0.3711273438 N -0.5066723000 2 C7_1 C -0.6262748200 -0.5775228609 0.4133257480 C3 -0.1393062000 2 C5_1 C -0.5872245689 -0.7760336764 0.4675626397 C3 -0.1201610000 2 H4_1 H -0.4543658348 -0.6734233068 0.4744550199 H 0.1201610000 0 C8_1 C -0.5604601825 -0.2458502618 0.3433758995 C3 0.4517458000 2 H0_1 H -0.4533081959 -0.2083818939 0.3681406376 H 0.3325750000 0 C6_1 C -0.6482785546 -0.7384682445 0.4448781800 C3 -0.1201610000 2 H7_1 H -0.6770287261 -0.5458274893 0.3973960852 H 0.1201610000 0 H5_1 H -0.6053818043 -0.8983450274 0.4926286242 H 0.1201610000 0 S0_1 S -0.6638344408 -0.3834273082 0.3391728694 S2 -0.0456008000 3 C9_1 C -0.5215380656 -0.0836702811 0.3128390509 C3 -0.4854364000 2 H6_1 H -0.7143691753 -0.8369083051 0.4515080638 H 0.1201610000 0 C11_1 C -0.6545210533 -0.2412714051 0.2967134273 C3 0.0995224000 2 C0_1 C -0.4392057995 0.0725368955 0.3098713250 C2 0.5043514000 1 C10_1 C -0.5756673988 -0.0869791890 0.2865303254 C3 -0.1193350000 2 C1_1 C -0.7275394095 -0.2918030072 0.2767628941 C4 -0.1639421000 3 N2_1 N -0.3717575809 0.2095925253 0.3084987077 N -0.4826460000 1 H8_1 H -0.5566435639 0.0255971138 0.2610652010 H 0.1201610000 0 H1_1 H -0.7055589327 -0.2242974931 0.2495804596 H 0.0677642000 0 H2_1 H -0.7497851242 -0.5559997747 0.2776878428 H 0.0677642000 0 H3_1 H -0.7842880658 -0.1355147426 0.2871531553 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_704 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.8845402792 _cell_length_b 3.8632391558 _cell_length_c 15.1446769160 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.7098151570 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4527521443 0.5680269534 -0.1118485325 S2 -0.0456008000 3 C8_0 C -0.4472231859 0.4467533416 -0.2138247139 C3 0.4517458000 2 C11_0 C -0.4729443484 0.4302780928 -0.1405681385 C3 0.0995224000 2 N0_0 N -0.4322581691 0.5142118446 -0.2420698428 N -0.5066723000 2 C9_0 C -0.4607002803 0.3013021637 -0.2678071461 C3 -0.4854364000 2 C1_0 C -0.4850147387 0.4567009539 -0.0753512349 C4 -0.1639421000 3 C10_0 C -0.4752191361 0.2956940774 -0.2248889854 C3 -0.1193350000 2 C2_0 C -0.4174724833 0.5921191217 -0.1916177213 C3 0.4659746000 2 H0_0 H -0.4319453968 0.5478532614 -0.3094897252 H 0.3325750000 0 C0_0 C -0.4599765807 0.1698914383 -0.3539898199 C2 0.5043514000 1 H1_0 H -0.4870441020 0.7266265779 -0.0568754847 H 0.0677642000 0 H2_0 H -0.4805637386 0.3168074289 -0.0135763019 H 0.0677642000 0 H3_0 H -0.4968994811 0.3468935781 -0.1043408949 H 0.0677642000 0 H8_0 H -0.4867779984 0.1843877620 -0.2558482553 H 0.1201610000 0 C3_0 C -0.4043005254 0.7481025343 -0.2308583299 C3 -0.3694294000 2 C7_0 C -0.4145013880 0.5215043344 -0.0994049195 C3 -0.1393062000 2 N2_0 N -0.4595969840 0.0538639005 -0.4251684271 N -0.4826460000 1 N1_0 N -0.4057049569 0.8303992194 -0.3239824343 N 0.6580224000 2 C4_0 C -0.3893546013 0.8333456079 -0.1783922805 C3 -0.0094750000 2 C6_0 C -0.3996731682 0.6058806539 -0.0490801419 C3 -0.1201610000 2 H7_0 H -0.4237829027 0.3876739298 -0.0670977351 H 0.1201610000 0 O0_0 O -0.4181425238 0.7253618020 -0.3756465861 O1 -0.3770620000 2 O1_0 O -0.3945744598 1.0027950346 -0.3520924374 O1 -0.3770620000 2 C5_0 C -0.3870147729 0.7655343974 -0.0881409097 C3 -0.1201610000 2 H4_0 H -0.3797602098 0.9540404951 -0.2109172117 H 0.1201610000 0 H6_0 H -0.3980180452 0.5451324761 0.0217002485 H 0.1201610000 0 H5_0 H -0.3753869862 0.8362635522 -0.0488598934 H 0.1201610000 0 H4_1 H -0.3649480290 0.3735778516 0.0425661768 H 0.1201610000 0 C4_1 C -0.3556135195 0.3453107700 0.1002973734 C3 -0.0094750000 2 C3_1 C -0.3405858611 0.1901726787 0.0873318506 C3 -0.3694294000 2 C5_1 C -0.3583842970 0.4547429311 0.1837582402 C3 -0.1201610000 2 N1_1 N -0.3390625193 0.0789991131 -0.0015621473 N 0.6580224000 2 C2_1 C -0.3277434221 0.1427367024 0.1607237532 C3 0.4659746000 2 C6_1 C -0.3460651071 0.4031410109 0.2565471335 C3 -0.1201610000 2 H5_1 H -0.3700145038 0.5782708157 0.1923702320 H 0.1201610000 0 O0_1 O -0.3506360752 0.1349639986 -0.0623620603 O1 -0.3770620000 2 O1_1 O -0.3261341078 -0.0777981417 -0.0169035120 O1 -0.3770620000 2 N0_1 N -0.3130467047 -0.0015675040 0.1464325299 N -0.5066723000 2 C7_1 C -0.3311820181 0.2503320610 0.2454426652 C3 -0.1393062000 2 H6_1 H -0.3481025195 0.4826280351 0.3232161806 H 0.1201610000 0 C8_1 C -0.2984887028 -0.0494535467 0.2011861042 C3 0.4517458000 2 H0_1 H -0.3132240937 -0.0724007110 0.0801714331 H 0.3325750000 0 H7_1 H -0.3222561687 0.2077019499 0.3043727142 H 0.1201610000 0 S0_1 S -0.2938190418 0.0700823506 0.3115881080 S2 -0.0456008000 3 C9_1 C -0.2847137463 -0.2016348189 0.1705610576 C3 -0.4854364000 2 C11_1 C -0.2735645689 -0.0725727250 0.3171195806 C3 0.0995224000 2 C0_1 C -0.2852997171 -0.3359363696 0.0838377997 C2 0.5043514000 1 C10_1 C -0.2706740800 -0.2101146063 0.2374039713 C3 -0.1193350000 2 C1_1 C -0.2619019345 -0.0420103941 0.4011824623 C4 -0.1639421000 3 N2_1 N -0.2862325378 -0.4512007028 0.0117453405 N -0.4826460000 1 H8_1 H -0.2588831826 -0.3200826336 0.2265687082 H 0.1201610000 0 H1_1 H -0.2669538991 -0.1670502128 0.4567411809 H 0.0677642000 0 H2_1 H -0.2501831340 -0.1674251147 0.3926349958 H 0.0677642000 0 H3_1 H -0.2593893391 0.2292167521 0.4200401879 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_705 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2295551104 _cell_length_b 7.8599578551 _cell_length_c 21.2409620189 _cell_angle_alpha 84.9493493804 _cell_angle_beta 100.0564066424 _cell_angle_gamma 64.0837535231 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7278932491 0.4539339154 0.9545895477 S2 -0.0456008000 3 C8_0 C 0.9345796696 0.3026490128 0.9367608698 C3 0.4517458000 2 C11_0 C 0.6123700311 0.5403052570 0.8729547811 C3 0.0995224000 2 N0_0 N 1.0959508278 0.1715513078 0.9799894362 N -0.5066723000 2 C9_0 C 0.9137788936 0.3249579471 0.8690926044 C3 -0.4854364000 2 C1_0 C 0.4131029111 0.6863746606 0.8537082134 C4 -0.1639421000 3 C10_0 C 0.7296136479 0.4588093440 0.8337445113 C3 -0.1193350000 2 C2_0 C 1.1491845525 0.1357293673 1.0464926551 C3 0.4659746000 2 H0_0 H 1.1995740628 0.0767111166 0.9605345000 H 0.3325750000 0 C0_0 C 1.0610912296 0.2308572994 0.8395251440 C2 0.5043514000 1 H1_0 H 0.3303861069 0.6511315045 0.8827965072 H 0.0677642000 0 H2_0 H 0.3566713107 0.6921811551 0.8023096968 H 0.0677642000 0 H3_0 H 0.3942024794 0.8309710997 0.8591711905 H 0.0677642000 0 H8_0 H 0.6888124768 0.4942953459 0.7808626249 H 0.1201610000 0 C3_0 C 1.3249198555 -0.0233185051 1.0799207264 C3 -0.3694294000 2 C7_0 C 1.0393103501 0.2502521761 1.0855909317 C3 -0.1393062000 2 N2_0 N 1.1834264815 0.1571530492 0.8142211394 N -0.4826460000 1 N1_0 N 1.4505345658 -0.1511536282 1.0465259272 N 0.6580224000 2 C4_0 C 1.3826865062 -0.0604000338 1.1481407210 C3 -0.0094750000 2 C6_0 C 1.0991182406 0.2102790474 1.1527677515 C3 -0.1201610000 2 H7_0 H 0.9074360042 0.3761515647 1.0629272077 H 0.1201610000 0 O0_0 O 1.5994257232 -0.2884058667 1.0783533644 O1 -0.3770620000 2 O1_0 O 1.4071422579 -0.1229548006 0.9847485954 O1 -0.3770620000 2 C5_0 C 1.2714945291 0.0543816860 1.1847343589 C3 -0.1201610000 2 H4_0 H 1.5193389869 -0.1790958689 1.1705379940 H 0.1201610000 0 H6_0 H 1.0106071811 0.3039419121 1.1808622330 H 0.1201610000 0 H5_0 H 1.3179176185 0.0252715816 1.2375622702 H 0.1201610000 0 H5_1 H 0.3696836596 0.4281738461 0.7391044356 H 0.1201610000 0 C5_1 C 0.2670751322 0.4947832802 0.6928200510 C3 -0.1201610000 2 C4_1 C 0.0904297492 0.5124384576 0.6869767702 C3 -0.0094750000 2 C6_1 C 0.3132813408 0.5609285264 0.6383457798 C3 -0.1201610000 2 C3_1 C -0.0429349254 0.5953007075 0.6273797317 C3 -0.3694294000 2 H4_1 H 0.0512860177 0.4590318761 0.7276918260 H 0.1201610000 0 C7_1 C 0.1845597675 0.6413961538 0.5791153489 C3 -0.1393062000 2 H6_1 H 0.4515218635 0.5497980468 0.6419426831 H 0.1201610000 0 N1_1 N -0.2222235348 0.6071100024 0.6264078962 N 0.6580224000 2 C2_1 C 0.0021675785 0.6619142774 0.5709220220 C3 0.4659746000 2 H7_1 H 0.2273502958 0.6900781425 0.5385013497 H 0.1201610000 0 O0_1 O -0.2554986190 0.5587721905 0.6785229878 O1 -0.3770620000 2 O1_1 O -0.3433113436 0.6647515016 0.5731975923 O1 -0.3770620000 2 N0_1 N -0.1284620532 0.7408805634 0.5130843443 N -0.5066723000 2 C8_1 C -0.1226658980 0.8156313195 0.4531862204 C3 0.4517458000 2 H0_1 H -0.2527543995 0.7423696569 0.5171774868 H 0.3325750000 0 S0_1 S 0.0659180415 0.8263388758 0.4313367769 S2 -0.0456008000 3 C9_1 C -0.2757273541 0.8923428208 0.3992753372 C3 -0.4854364000 2 C11_1 C -0.0552832837 0.9276407634 0.3508263668 C3 0.0995224000 2 C0_1 C -0.4486369066 0.9014789187 0.4027350694 C2 0.5043514000 1 C10_1 C -0.2341260896 0.9542888079 0.3416495810 C3 -0.1193350000 2 C1_1 C 0.0384732934 0.9712487414 0.3023777718 C4 -0.1639421000 3 N2_1 N -0.5913685091 0.9077812346 0.4066391609 N -0.4826460000 1 H8_1 H -0.3334948986 1.0135656382 0.2946328222 H 0.1201610000 0 H1_1 H 0.1560619242 0.8396568868 0.2966281864 H 0.0677642000 0 H2_1 H -0.0612884755 1.0357669295 0.2550912251 H 0.0677642000 0 H3_1 H 0.0936307235 1.0697586997 0.3171198701 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_706 _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 47.7499916935 _cell_length_b 11.9942249019 _cell_length_c 4.0437624898 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1620593442 0.6835553127 0.2306325173 S2 -0.0456008000 3 C8_0 C -0.1810971082 0.5803307216 0.4259097374 C3 0.4517458000 2 C11_0 C -0.1897508951 0.7772212382 0.2351560006 C3 0.0995224000 2 N0_0 N -0.1673780279 0.4837601644 0.5148123686 N -0.5066723000 2 C9_0 C -0.2084118690 0.6171382453 0.4880578091 C3 -0.4854364000 2 C1_0 C -0.1863941717 0.8929641422 0.1071225001 C4 -0.1639421000 3 C10_0 C -0.2129252963 0.7290095818 0.3744815863 C3 -0.1193350000 2 C2_0 C -0.1778182845 0.3773369640 0.5406902109 C3 0.4659746000 2 H0_0 H -0.1469889730 0.4888479575 0.5978816815 H 0.3325750000 0 C0_0 C -0.2285126615 0.5559167487 0.6677542267 C2 0.5043514000 1 H1_0 H -0.1795047632 0.8933378839 -0.1519267329 H 0.0677642000 0 H2_0 H -0.1705487904 0.9392342824 0.2497582922 H 0.0677642000 0 H3_0 H -0.2065180752 0.9366556193 0.1262256103 H 0.0677642000 0 H8_0 H -0.2326755812 0.7733780775 0.4021374518 H 0.1201610000 0 C3_0 C -0.1625855265 0.2923033988 0.7122069913 C3 -0.3694294000 2 C7_0 C -0.2035539751 0.3465377136 0.3961152254 C3 -0.1393062000 2 N2_0 N -0.2450815092 0.5055251347 0.8205330782 N -0.4826460000 1 N1_0 N -0.1361267486 0.3136521345 0.8672528483 N 0.6580224000 2 C4_0 C -0.1734515657 0.1838973392 0.7426425497 C3 -0.0094750000 2 C6_0 C -0.2139057725 0.2395950902 0.4307874842 C3 -0.1201610000 2 H7_0 H -0.2151240997 0.4074062584 0.2506304689 H 0.1201610000 0 O0_0 O -0.1252587025 0.2407653345 1.0446315154 O1 -0.3770620000 2 O1_0 O -0.1243302504 0.4074888817 0.8234027836 O1 -0.3770620000 2 C5_0 C -0.1991216493 0.1574507494 0.6065689435 C3 -0.1201610000 2 H4_0 H -0.1610167276 0.1229310755 0.8766129068 H 0.1201610000 0 H6_0 H -0.2337956384 0.2182740290 0.3157518728 H 0.1201610000 0 H5_0 H -0.2078484787 0.0740614942 0.6309346173 H 0.1201610000 0 H0_1 H -0.1020861086 0.7704458343 -0.0260864017 H 0.3325750000 0 N0_1 N -0.0814457947 0.7737243352 0.0495708411 N -0.5066723000 2 C2_1 C -0.0704491913 0.8789787304 0.0128280915 C3 0.4659746000 2 C8_1 C -0.0681833620 0.6755943521 0.1322664825 C3 0.4517458000 2 C3_1 C -0.0857887449 0.9635125714 -0.1596880278 C3 -0.3694294000 2 C7_1 C -0.0443005271 0.9093544047 0.1481962745 C3 -0.1393062000 2 S0_1 S -0.0875132383 0.5744579036 0.3337830170 S2 -0.0456008000 3 C9_1 C -0.0414916399 0.6348845389 0.0569452940 C3 -0.4854364000 2 N1_1 N -0.1125640268 0.9422681976 -0.3078990025 N 0.6580224000 2 C4_1 C -0.0747627285 1.0713606204 -0.1974473955 C3 -0.0094750000 2 C6_1 C -0.0339322076 1.0163309732 0.1097130509 C3 -0.1201610000 2 H7_1 H -0.0325845714 0.8483995249 0.2920808016 H 0.1201610000 0 C11_1 C -0.0607963412 0.4765852498 0.3133384228 C3 0.0995224000 2 C0_1 C -0.0211248728 0.6920370944 -0.1295263565 C2 0.5043514000 1 C10_1 C -0.0377021562 0.5219493472 0.1643107998 C3 -0.1193350000 2 O0_1 O -0.1232198210 1.0133978965 -0.4931228680 O1 -0.3770620000 2 O1_1 O -0.1248703471 0.8503559794 -0.2496390779 O1 -0.3770620000 2 C5_1 C -0.0489319800 1.0979257470 -0.0659752253 C3 -0.1201610000 2 H4_1 H -0.0872581118 1.1319552979 -0.3321426428 H 0.1201610000 0 H6_1 H -0.0139713136 1.0385502059 0.2227611712 H 0.1201610000 0 C1_1 C -0.0648344839 0.3608561092 0.4385611923 C4 -0.1639421000 3 N2_1 N -0.0039413580 0.7366624202 -0.2883459262 N -0.4826460000 1 H8_1 H -0.0185512123 0.4749997353 0.1209436045 H 0.1201610000 0 H5_1 H -0.0401421667 1.1810515368 -0.0934378354 H 0.1201610000 0 H1_1 H -0.0452104312 0.3142673572 0.4103270070 H 0.0677642000 0 H2_1 H -0.0814389916 0.3174406321 0.3002962971 H 0.0677642000 0 H3_1 H -0.0709588210 0.3602970694 0.7002663067 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_707 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.8900630913 _cell_length_b 8.9595223038 _cell_length_c 39.3180721663 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.8728262925 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6669519481 0.5655403730 -0.5187204416 S2 -0.0456008000 3 C8_0 C 0.6540630039 0.3798384999 -0.5290694315 C3 0.4517458000 2 C11_0 C 0.7109050285 0.6163131058 -0.5618709445 C3 0.0995224000 2 N0_0 N 0.6242698092 0.2641848002 -0.5064200184 N -0.5066723000 2 C9_0 C 0.6828202190 0.3600476018 -0.5652094726 C3 -0.4854364000 2 C1_0 C 0.7369849346 0.7746179976 -0.5710505715 C4 -0.1639421000 3 C10_0 C 0.7148178969 0.4953048892 -0.5833388466 C3 -0.1193350000 2 C2_0 C 0.5848348513 0.2615940565 -0.4714461114 C3 0.4659746000 2 H0_0 H 0.6288281225 0.1576106315 -0.5168773508 H 0.3325750000 0 C0_0 C 0.6800928462 0.2211945479 -0.5817885000 C2 0.5043514000 1 H1_0 H 0.8051596262 0.8073873258 -0.5629438929 H 0.0677642000 0 H2_0 H 0.6790638704 0.8519743070 -0.5586740964 H 0.0677642000 0 H3_0 H 0.7477498154 0.7895602451 -0.5992682132 H 0.0677642000 0 H8_0 H 0.7368374792 0.5020306357 -0.6115746195 H 0.1201610000 0 C3_0 C 0.5612194358 0.1223246127 -0.4535333924 C3 -0.3694294000 2 C7_0 C 0.5639398393 0.3926638664 -0.4512236120 C3 -0.1393062000 2 N2_0 N 0.6781569253 0.1066018974 -0.5959657970 N -0.4826460000 1 N1_0 N 0.5763823680 -0.0193579896 -0.4708151403 N 0.6580224000 2 C4_0 C 0.5198113073 0.1190899578 -0.4177034935 C3 -0.0094750000 2 C6_0 C 0.5225830923 0.3865387021 -0.4160377603 C3 -0.1201610000 2 H7_0 H 0.5773232852 0.5015859702 -0.4634840548 H 0.1201610000 0 O0_0 O 0.6095300546 -0.0226559684 -0.5034695743 O1 -0.3770620000 2 O1_0 O 0.5567226891 -0.1366067072 -0.4537371826 O1 -0.3770620000 2 C5_0 C 0.5006631364 0.2495541154 -0.3987745424 C3 -0.1201610000 2 H4_0 H 0.5008332064 0.0105983577 -0.4058219621 H 0.1201610000 0 H6_0 H 0.5050340272 0.4910525649 -0.4019437915 H 0.1201610000 0 H5_0 H 0.4670063912 0.2464757836 -0.3711241978 H 0.1201610000 0 H5_1 H 0.9144771465 0.7036074326 -0.6202472437 H 0.1201610000 0 C5_1 C 0.9586739244 0.7083621385 -0.6465956542 C3 -0.1201610000 2 C4_1 C 0.9842424946 0.5786343600 -0.6652348944 C3 -0.0094750000 2 C6_1 C 0.9910373386 0.8454961994 -0.6621568635 C3 -0.1201610000 2 C3_1 C 1.0417485996 0.5825916309 -0.6991936386 C3 -0.3694294000 2 H4_1 H 0.9605507419 0.4700236690 -0.6542875551 H 0.1201610000 0 C7_1 C 1.0476482829 0.8522899913 -0.6955326363 C3 -0.1393062000 2 H6_1 H 0.9716924991 0.9497144790 -0.6481414630 H 0.1201610000 0 N1_1 N 1.0661681268 0.4411317301 -0.7158981842 N 0.6580224000 2 C2_1 C 1.0748080894 0.7221206024 -0.7155215770 C3 0.4659746000 2 H7_1 H 1.0735459200 0.9609120253 -0.7058347622 H 0.1201610000 0 O0_1 O 1.1153204868 0.4382615302 -0.7469708746 O1 -0.3770620000 2 O1_1 O 1.0394507014 0.3237095559 -0.6996845354 O1 -0.3770620000 2 N0_1 N 1.1307000959 0.7256321130 -0.7486950551 N -0.5066723000 2 C8_1 C 1.1641280046 0.8423308427 -0.7706809021 C3 0.4517458000 2 H0_1 H 1.1452280679 0.6189209933 -0.7585612913 H 0.3325750000 0 S0_1 S 1.1364548919 1.0295581253 -0.7635098749 S2 -0.0456008000 3 C9_1 C 1.2227916537 0.8227356367 -0.8040659902 C3 -0.4854364000 2 C11_1 C 1.2006630455 1.0812625303 -0.8046450361 C3 0.0995224000 2 C0_1 C 1.2578284996 0.6842820847 -0.8184639484 C2 0.5043514000 1 C10_1 C 1.2423293464 0.9593555794 -0.8229627233 C3 -0.1193350000 2 C1_1 C 1.2046950658 1.2399279526 -0.8160173216 C4 -0.1639421000 3 N2_1 N 1.2882844546 0.5720810016 -0.8318512230 N -0.4826460000 1 H8_1 H 1.2854070707 0.9671194600 -0.8494581416 H 0.1201610000 0 H1_1 H 1.1314517550 1.2810467576 -0.8179419491 H 0.0677642000 0 H2_1 H 1.2312900621 1.3141229358 -0.7978333678 H 0.0677642000 0 H3_1 H 1.2544974187 1.2500217469 -0.8414921085 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_708 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.2551845389 _cell_length_b 8.6693315896 _cell_length_c 13.9690135251 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.8487845848 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3772257997 -0.0979596723 0.0769574386 S2 -0.0456008000 3 C8_0 C -0.4298874581 0.0605060329 0.1043674916 C3 0.4517458000 2 C11_0 C -0.3042315073 0.0132747191 0.0635983082 C3 0.0995224000 2 N0_0 N -0.4991403335 0.0621406695 0.1235670456 N -0.5066723000 2 C9_0 C -0.3911740932 0.1950767209 0.1027593070 C3 -0.4854364000 2 C1_0 C -0.2357484648 -0.0573319819 0.0356026131 C4 -0.1639421000 3 C10_0 C -0.3203336267 0.1653185370 0.0807953005 C3 -0.1193350000 2 C2_0 C -0.5462255307 -0.0539644801 0.1408256678 C3 0.4659746000 2 H0_0 H -0.5222108268 0.1696988766 0.1312447389 H 0.3325750000 0 C0_0 C -0.4187453870 0.3445367656 0.1181978228 C2 0.5043514000 1 H1_0 H -0.1973663576 0.0304583550 0.0391473551 H 0.0677642000 0 H2_0 H -0.2260416375 -0.1023462738 -0.0397225363 H 0.0677642000 0 H3_0 H -0.2284650977 -0.1516655175 0.0849011811 H 0.0677642000 0 H8_0 H -0.2827386613 0.2553402288 0.0788995822 H 0.1201610000 0 C3_0 C -0.6169513557 -0.0169146700 0.1640375208 C3 -0.3694294000 2 C7_0 C -0.5290917173 -0.2119372861 0.1379285992 C3 -0.1393062000 2 N2_0 N -0.4401196291 0.4702720309 0.1286515184 N -0.4826460000 1 N1_0 N -0.6414305841 0.1383932865 0.1694353375 N 0.6580224000 2 C4_0 C -0.6658971412 -0.1342350890 0.1845027581 C3 -0.0094750000 2 C6_0 C -0.5781266243 -0.3254516893 0.1582423899 C3 -0.1201610000 2 H7_0 H -0.4766712496 -0.2492113044 0.1217048583 H 0.1201610000 0 O0_0 O -0.7036570388 0.1621299188 0.1874398766 O1 -0.3770620000 2 O1_0 O -0.5999015203 0.2496821749 0.1554573589 O1 -0.3770620000 2 C5_0 C -0.6470053142 -0.2873592332 0.1822826187 C3 -0.1201610000 2 H4_0 H -0.7187284947 -0.1005418573 0.2037910763 H 0.1201610000 0 H6_0 H -0.5619748720 -0.4453736596 0.1565628100 H 0.1201610000 0 H5_0 H -0.6853062317 -0.3766675709 0.2006244907 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_709 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 41.3723105918 _cell_length_b 3.8956460898 _cell_length_c 15.0897821529 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.6574046936 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6570043682 0.1662000854 -0.5812951834 S2 -0.0456008000 3 C8_0 C -0.6479217164 0.3028817023 -0.4705366475 C3 0.4517458000 2 C11_0 C -0.6978877102 0.2919207698 -0.5935418591 C3 0.0995224000 2 N0_0 N -0.6186517468 0.2684540146 -0.4114626336 N -0.5066723000 2 C9_0 C -0.6758463560 0.4494546164 -0.4450639964 C3 -0.4854364000 2 C1_0 C -0.7210607107 0.2383931538 -0.6804320872 C4 -0.1639421000 3 C10_0 C -0.7040086512 0.4370412548 -0.5157597280 C3 -0.1193350000 2 C2_0 C -0.5892374035 0.1262263629 -0.4213863950 C3 0.4659746000 2 H0_0 H -0.6183901878 0.3408200255 -0.3451720913 H 0.3325750000 0 C0_0 C -0.6751662463 0.5973042284 -0.3596424469 C2 0.5043514000 1 H1_0 H -0.7452579170 0.3420958904 -0.6751688007 H 0.0677642000 0 H2_0 H -0.7239472336 -0.0357706084 -0.6969428165 H 0.0677642000 0 H3_0 H -0.7120181480 0.3640858278 -0.7362921744 H 0.0677642000 0 H8_0 H -0.7280117396 0.5353617605 -0.5088865025 H 0.1201610000 0 C3_0 C -0.5636377034 0.0776197243 -0.3441088378 C3 -0.3694294000 2 C7_0 C -0.5823394915 0.0212304266 -0.5055513828 C3 -0.1393062000 2 N2_0 N -0.6739436615 0.7255761660 -0.2888209203 N -0.4826460000 1 N1_0 N -0.5666397341 0.1870470550 -0.2552830825 N 0.6580224000 2 C4_0 C -0.5337126648 -0.0775156564 -0.3529307285 C3 -0.0094750000 2 C6_0 C -0.5526679623 -0.1303319481 -0.5126303999 C3 -0.1201610000 2 H7_0 H -0.5999950482 0.0669553605 -0.5673229844 H 0.1201610000 0 O0_0 O -0.5436801740 0.1278916399 -0.1909182399 O1 -0.3770620000 2 O1_0 O -0.5922967924 0.3456828563 -0.2436696616 O1 -0.3770620000 2 C5_0 C -0.5281568190 -0.1834088262 -0.4360620670 C3 -0.1201610000 2 H4_0 H -0.5150503982 -0.1102418423 -0.2926021220 H 0.1201610000 0 H6_0 H -0.5485556097 -0.2058106590 -0.5791651515 H 0.1201610000 0 H5_0 H -0.5047835004 -0.3018535087 -0.4413093256 H 0.1201610000 0 H4_1 H -0.7645955714 -0.0717907714 -0.4986806952 H 0.1201610000 0 C4_1 C -0.7831643656 -0.0571975807 -0.4563535404 C3 -0.0094750000 2 C3_1 C -0.8135325763 0.0916196607 -0.4941911903 C3 -0.3694294000 2 C5_1 C -0.7772892885 -0.1750449303 -0.3685958869 C3 -0.1201610000 2 N1_1 N -0.8170563072 0.2063652824 -0.5858153751 N 0.6580224000 2 C2_1 C -0.8390470314 0.1280503682 -0.4421130368 C3 0.4659746000 2 C6_1 C -0.8020699588 -0.1418560709 -0.3167682662 C3 -0.1201610000 2 H5_1 H -0.7536705934 -0.2899482612 -0.3400144615 H 0.1201610000 0 O0_1 O -0.8427409991 0.3684473973 -0.6217261148 O1 -0.3770620000 2 O1_1 O -0.7945466009 0.1468520348 -0.6283879834 O1 -0.3770620000 2 N0_1 N -0.8683912545 0.2745321048 -0.4804209368 N -0.5066723000 2 C7_1 C -0.8320401435 0.0073988874 -0.3522867830 C3 -0.1393062000 2 H6_1 H -0.7979160295 -0.2318750668 -0.2472295488 H 0.1201610000 0 C8_1 C -0.8973702312 0.3192847529 -0.4502494094 C3 0.4517458000 2 H0_1 H -0.8680341810 0.3547360917 -0.5458887052 H 0.3325750000 0 H7_1 H -0.8499668011 0.0366537856 -0.3083989933 H 0.1201610000 0 S0_1 S -0.9068361940 0.1891596766 -0.3486419731 S2 -0.0456008000 3 C9_1 C -0.9246821159 0.4782928614 -0.5036013704 C3 -0.4854364000 2 C11_1 C -0.9471960353 0.3344317020 -0.3773201459 C3 0.0995224000 2 C0_1 C -0.9236688140 0.6150253801 -0.5893477588 C2 0.5043514000 1 C10_1 C -0.9526589087 0.4840958158 -0.4607982940 C3 -0.1193350000 2 C1_1 C -0.9707320305 0.2876121721 -0.3144641215 C4 -0.1639421000 3 N2_1 N -0.9220496383 0.7293147669 -0.6602472516 N -0.4826460000 1 H8_1 H -0.9758121447 0.6037277685 -0.4910997516 H 0.1201610000 0 H1_1 H -0.9746240115 0.0147433262 -0.3014828998 H 0.0677642000 0 H2_1 H -0.9945703809 0.4017879324 -0.3439263102 H 0.0677642000 0 H3_1 H -0.9615435671 0.4100113545 -0.2490592674 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_710 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.0368521205 _cell_length_b 4.5901028734 _cell_length_c 34.1799331729 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.9201612653 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4280129509 1.1699093206 -0.6514002615 S2 -0.0456008000 3 C8_0 C 0.4775324528 0.9927362689 -0.6427942263 C3 0.4517458000 2 C11_0 C 0.4507168975 1.3569661635 -0.6917153824 C3 0.0995224000 2 N0_0 N 0.4860772064 0.7993963025 -0.6135318992 N -0.5066723000 2 C9_0 C 0.5104577673 1.0783336074 -0.6707287270 C3 -0.4854364000 2 C1_0 C 0.4227068651 1.5546870884 -0.7153482243 C4 -0.1639421000 3 C10_0 C 0.4947251640 1.2873576606 -0.6977708405 C3 -0.1193350000 2 C2_0 C 0.4595172864 0.6783873712 -0.5843309088 C3 0.4659746000 2 H0_0 H 0.5182112318 0.7159358291 -0.6129998956 H 0.3325750000 0 C0_0 C 0.5532288631 0.9535582404 -0.6730837157 C2 0.5043514000 1 H1_0 H 0.4087664379 1.4398534694 -0.7404139539 H 0.0677642000 0 H2_0 H 0.4429222626 1.7364898940 -0.7270643894 H 0.0677642000 0 H3_0 H 0.3948071044 1.6454999019 -0.6977222096 H 0.0677642000 0 H8_0 H 0.5161279522 1.3820135549 -0.7207038359 H 0.1201610000 0 C3_0 C 0.4775955361 0.4647871159 -0.5586328980 C3 -0.3694294000 2 C7_0 C 0.4141906284 0.7501622471 -0.5781625631 C3 -0.1393062000 2 N2_0 N 0.5881238165 0.8397347785 -0.6758598780 N -0.4826460000 1 N1_0 N 0.5227162066 0.3626651384 -0.5627399690 N 0.6580224000 2 C4_0 C 0.4507456326 0.3355924145 -0.5288931359 C3 -0.0094750000 2 C6_0 C 0.3882334782 0.6188085826 -0.5488908631 C3 -0.1201610000 2 H7_0 H 0.3984809623 0.9084874835 -0.5968462497 H 0.1201610000 0 O0_0 O 0.5486733236 0.4723077142 -0.5889420495 O1 -0.3770620000 2 O1_0 O 0.5357494480 0.1655881825 -0.5408527496 O1 -0.3770620000 2 C5_0 C 0.4063432131 0.4105869762 -0.5239779969 C3 -0.1201610000 2 H4_0 H 0.4656968569 0.1728537621 -0.5103480695 H 0.1201610000 0 H6_0 H 0.3532024908 0.6785519277 -0.5456377385 H 0.1201610000 0 H5_0 H 0.3855564334 0.3046903700 -0.5014119044 H 0.1201610000 0 N2_1 N 0.3344916752 0.5678872411 -0.6461095411 N -0.4826460000 1 C0_1 C 0.2986919935 0.6107281012 -0.6574321903 C2 0.5043514000 1 C9_1 C 0.2559792920 0.6625461093 -0.6715888734 C3 -0.4854364000 2 C8_1 C 0.2250298052 0.8541733239 -0.6534956775 C3 0.4517458000 2 C10_1 C 0.2393502558 0.5277754032 -0.7058299064 C3 -0.1193350000 2 S0_1 S 0.1767211032 0.8613616578 -0.6794045142 S2 -0.0456008000 3 N0_1 N 0.2335555156 1.0059210311 -0.6201440453 N -0.5066723000 2 C11_1 C 0.1970733264 0.6133444774 -0.7139959815 C3 0.0995224000 2 H8_1 H 0.2582538181 0.3709574241 -0.7235818855 H 0.1201610000 0 C2_1 C 0.2081789041 1.1990308508 -0.5981733168 C3 0.4659746000 2 H0_1 H 0.2645307841 0.9760522312 -0.6082390458 H 0.3325750000 0 C1_1 C 0.1687821904 0.5169461915 -0.7465645215 C4 -0.1639421000 3 C3_1 C 0.2264491524 1.3385457887 -0.5647942550 C3 -0.3694294000 2 C7_1 C 0.1640058023 1.2719985652 -0.6068133980 C3 -0.1393062000 2 H1_1 H 0.1607239255 0.6966301738 -0.7664314232 H 0.0677642000 0 H2_1 H 0.1866169415 0.3503869248 -0.7639677685 H 0.0677642000 0 H3_1 H 0.1372618192 0.4230925180 -0.7351054999 H 0.0677642000 0 N1_1 N 0.2708804809 1.2827090225 -0.5524527779 N 0.6580224000 2 C4_1 C 0.2010263727 1.5378140331 -0.5421445013 C3 -0.0094750000 2 C6_1 C 0.1394699378 1.4681568426 -0.5840636272 C3 -0.1201610000 2 H7_1 H 0.1480415016 1.1765898185 -0.6317984097 H 0.1201610000 0 O0_1 O 0.2941906606 1.0882040216 -0.5697563993 O1 -0.3770620000 2 O1_1 O 0.2856486183 1.4252382949 -0.5247536570 O1 -0.3770620000 2 C5_1 C 0.1577774707 1.6026304294 -0.5514947878 C3 -0.1201610000 2 H4_1 H 0.2162380532 1.6387295510 -0.5171636881 H 0.1201610000 0 H6_1 H 0.1054877288 1.5193229753 -0.5917296509 H 0.1201610000 0 H5_1 H 0.1380396654 1.7562439647 -0.5339255374 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_711 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4414288163 _cell_length_b 7.9288910080 _cell_length_c 12.0533855442 _cell_angle_alpha 78.4213250806 _cell_angle_beta 83.2119692222 _cell_angle_gamma 116.5424657099 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2873847018 0.0991283851 0.6640729091 S2 -0.0456008000 3 C8_0 C 0.0949280353 -0.1439408133 0.7091345875 C3 0.4517458000 2 C11_0 C 0.3239866393 0.1048947387 0.5179189162 C3 0.0995224000 2 N0_0 N -0.0173135824 -0.2528407129 0.8211400228 N -0.5066723000 2 C9_0 C 0.0615806851 -0.2166483579 0.6121562293 C3 -0.4854364000 2 C1_0 C 0.4833280898 0.2877475989 0.4272545856 C4 -0.1639421000 3 C10_0 C 0.1930429362 -0.0733462924 0.5046549893 C3 -0.1193350000 2 C2_0 C 0.0204059263 -0.2265191764 0.9267326002 C3 0.4659746000 2 H0_0 H -0.1519266539 -0.3825614933 0.8316116389 H 0.3325750000 0 C0_0 C -0.0827572441 -0.4120657567 0.6212851577 C2 0.5043514000 1 H1_0 H 0.6326219741 0.3474671582 0.4515617679 H 0.0677642000 0 H2_0 H 0.4376746735 0.4031409582 0.4141315921 H 0.0677642000 0 H3_0 H 0.5034975559 0.2552073229 0.3438311772 H 0.0677642000 0 H8_0 H 0.1924662429 -0.1063143983 0.4213408677 H 0.1201610000 0 C3_0 C -0.1212414893 -0.3677343840 1.0332717376 C3 -0.3694294000 2 C7_0 C 0.1983274713 -0.0657602701 0.9378055927 C3 -0.1393062000 2 N2_0 N -0.2029297777 -0.5747709538 0.6289910332 N -0.4826460000 1 N1_0 N -0.3039210897 -0.5419308579 1.0355595207 N 0.6580224000 2 C4_0 C -0.0836497290 -0.3426521298 1.1420451277 C3 -0.0094750000 2 C6_0 C 0.2321159962 -0.0438162909 1.0456546321 C3 -0.1201610000 2 H7_0 H 0.3143809379 0.0429676778 0.8603623609 H 0.1201610000 0 O0_0 O -0.4157548988 -0.6632284115 1.1310655653 O1 -0.3770620000 2 O1_0 O -0.3484200130 -0.5709712046 0.9403446952 O1 -0.3770620000 2 C5_0 C 0.0905210993 -0.1820989865 1.1489237931 C3 -0.1201610000 2 H4_0 H -0.1960655837 -0.4542166401 1.2197757291 H 0.1201610000 0 H6_0 H 0.3710087973 0.0833621120 1.0496105174 H 0.1201610000 0 H5_0 H 0.1195234425 -0.1655660953 1.2334630050 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_712 _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 3.8679387249 _cell_length_b 7.3195619974 _cell_length_c 41.4834911039 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.6698563929 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9492416896 0.7550417790 -0.8399723322 S2 -0.0456008000 3 C8_0 C -1.0914950561 0.9705736757 -0.8502018668 C3 0.4517458000 2 C11_0 C -1.0812546436 0.7845041161 -0.7995753226 C3 0.0995224000 2 N0_0 N -1.0308276592 1.0515956155 -0.8799462867 N -0.5066723000 2 C9_0 C -1.2402006918 1.0603735269 -0.8230992051 C3 -0.4854364000 2 C1_0 C -1.0379097918 0.6360202954 -0.7755561443 C4 -0.1639421000 3 C10_0 C -1.2282575863 0.9529021668 -0.7944417341 C3 -0.1193350000 2 C2_0 C -0.9876241085 0.9682347422 -0.9095958801 C3 0.4659746000 2 H0_0 H -0.9679574633 1.1886872777 -0.8807106113 H 0.3325750000 0 C0_0 C -1.3964709500 1.2338437582 -0.8244874948 C2 0.5043514000 1 H1_0 H -1.1714299656 0.5109634275 -0.7825097363 H 0.0677642000 0 H2_0 H -1.1444245768 0.6798666159 -0.7516956429 H 0.0677642000 0 H3_0 H -0.7644113014 0.5999290841 -0.7736361887 H 0.0677642000 0 H8_0 H -1.3304917787 0.9998666734 -0.7709353928 H 0.1201610000 0 C3_0 C -0.8239785622 1.0614025954 -0.9367097627 C3 -0.3694294000 2 C7_0 C -1.1058221843 0.7886733133 -0.9147620527 C3 -0.1393062000 2 N2_0 N -1.5356479833 1.3756989395 -0.8254609730 N -0.4826460000 1 N1_0 N -0.6910754431 1.2435653240 -0.9342830203 N 0.6580224000 2 C4_0 C -0.7786963455 0.9741702586 -0.9668602241 C3 -0.0094750000 2 C6_0 C -1.0633922519 0.7061686948 -0.9447304562 C3 -0.1201610000 2 H7_0 H -1.2415640709 0.7154428284 -0.8949923142 H 0.1201610000 0 O0_0 O -0.5127920083 1.3090209033 -0.9575683122 O1 -0.3770620000 2 O1_0 O -0.7543548492 1.3338997923 -0.9086341199 O1 -0.3770620000 2 C5_0 C -0.8965671424 0.7982475978 -0.9709770348 C3 -0.1201610000 2 H4_0 H -0.6473887259 1.0486475999 -0.9866629898 H 0.1201610000 0 H6_0 H -1.1678196473 0.5693628696 -0.9477701218 H 0.1201610000 0 H5_0 H -0.8606400377 0.7333793087 -0.9945221650 H 0.1201610000 0 H8_1 H -0.6664024454 0.8909337111 -0.7325123698 H 0.1201610000 0 C10_1 C -0.7679831839 0.9374044790 -0.7089493296 C3 -0.1193350000 2 C9_1 C -0.7563809440 0.8288321364 -0.6804819163 C3 -0.4854364000 2 C11_1 C -0.9190604722 1.1046247950 -0.7037586577 C3 0.0995224000 2 C0_1 C -0.6004266918 0.6555066136 -0.6792046716 C2 0.5043514000 1 C8_1 C -0.9084415950 0.9171021001 -0.6531490888 C3 0.4517458000 2 S0_1 S -1.0515756840 1.1319959530 -0.6632764052 S2 -0.0456008000 3 C1_1 C -0.9723130318 1.2525385040 -0.7276462657 C4 -0.1639421000 3 N2_1 N -0.4650945665 0.5126979921 -0.6778220077 N -0.4826460000 1 N0_1 N -0.9304629240 0.8363686110 -0.6232961024 N -0.5066723000 2 H1_1 H -0.8469054484 1.3799124979 -0.7206554899 H 0.0677642000 0 H2_1 H -1.2480965649 1.2836803564 -0.7295293687 H 0.0677642000 0 H3_1 H -0.8631685291 1.2107548174 -0.7515349426 H 0.0677642000 0 C2_1 C -1.0639423608 0.8951873426 -0.5937840966 C3 0.4659746000 2 H0_1 H -0.8266850530 0.7060266535 -0.6217274522 H 0.3325750000 0 C3_1 C -1.0448892182 0.7793873085 -0.5659964221 C3 -0.3694294000 2 C7_1 C -1.2238493528 1.0673166444 -0.5887738773 C3 -0.1393062000 2 N1_1 N -0.8891932635 0.6013680199 -0.5675267044 N 0.6580224000 2 C4_1 C -1.1737408916 0.8389897270 -0.5353945520 C3 -0.0094750000 2 C6_1 C -1.3535070401 1.1222120151 -0.5584943713 C3 -0.1201610000 2 H7_1 H -1.2477298081 1.1607036826 -0.6089032505 H 0.1201610000 0 O0_1 O -0.8887257096 0.5065579865 -0.5425349457 O1 -0.3770620000 2 O1_1 O -0.7521497543 0.5433970764 -0.5941277154 O1 -0.3770620000 2 C5_1 C -1.3275117905 1.0083551212 -0.5314883398 C3 -0.1201610000 2 H4_1 H -1.1446048060 0.7484205641 -0.5149584243 H 0.1201610000 0 H6_1 H -1.4781311153 1.2554481042 -0.5559290049 H 0.1201610000 0 H5_1 H -1.4241731985 1.0518438135 -0.5075603492 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_713 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7780815793 _cell_length_b 8.0691720598 _cell_length_c 11.1172595878 _cell_angle_alpha 104.5490048922 _cell_angle_beta 84.3568997966 _cell_angle_gamma 64.2003377753 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0915941544 0.7834713142 0.5989183912 S2 -0.0456008000 3 C8_0 C 0.0878656777 0.6084941065 0.6603420094 C3 0.4517458000 2 C11_0 C 0.2554552850 0.6128286109 0.4562263881 C3 0.0995224000 2 N0_0 N -0.0217661899 0.6398497707 0.7760740093 N -0.5066723000 2 C9_0 C 0.2133490617 0.4219252732 0.5718417481 C3 -0.4854364000 2 C1_0 C 0.3173065631 0.6815395876 0.3554893475 C4 -0.1639421000 3 C10_0 C 0.3068593294 0.4278124720 0.4568503281 C3 -0.1193350000 2 C2_0 C -0.1315422543 0.8047465390 0.8798795643 C3 0.4659746000 2 H0_0 H -0.0199040486 0.5188176401 0.7933058937 H 0.3325750000 0 C0_0 C 0.2443932956 0.2486416190 0.5955767728 C2 0.5043514000 1 H1_0 H 0.4611888839 0.5695831166 0.2931094822 H 0.0677642000 0 H2_0 H 0.3293981272 0.8133483129 0.3978578276 H 0.0677642000 0 H3_0 H 0.2117082960 0.7150713242 0.2947950164 H 0.0677642000 0 H8_0 H 0.4120122997 0.2959378274 0.3796958105 H 0.1201610000 0 C3_0 C -0.2298146452 0.7954405553 0.9924752474 C3 -0.3694294000 2 C7_0 C -0.1541282091 0.9896365748 0.8839595145 C3 -0.1393062000 2 N2_0 N 0.2704483258 0.1044014391 0.6151220818 N -0.4826460000 1 N1_0 N -0.2300626478 0.6211305994 0.9994766389 N 0.6580224000 2 C4_0 C -0.3338233904 0.9608577678 1.1022466850 C3 -0.0094750000 2 C6_0 C -0.2605739505 1.1519264651 0.9919846337 C3 -0.1201610000 2 H7_0 H -0.0825239937 1.0063109086 0.8022746039 H 0.1201610000 0 O0_0 O -0.1317915126 0.4644777246 0.9048589125 O1 -0.3770620000 2 O1_0 O -0.3270643175 0.6243917164 1.0969807060 O1 -0.3770620000 2 C5_0 C -0.3490289297 1.1377835503 1.1025464483 C3 -0.1201610000 2 H4_0 H -0.3991835367 0.9433616574 1.1860481633 H 0.1201610000 0 H6_0 H -0.2714321167 1.2907765961 0.9911038086 H 0.1201610000 0 H5_0 H -0.4287216881 1.2655518972 1.1878182080 H 0.1201610000 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 8.5571940006 _cell_length_b 11.4734451712 _cell_length_c 13.5381710168 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.0973227117 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5439445568 0.7704300350 0.0630421165 S2 -0.0456008000 3 C8_0 C -0.6163840766 0.8601977731 -0.0103891540 C3 0.4517458000 2 C11_0 C -0.4206557261 0.6851233104 -0.0509579062 C3 0.0995224000 2 N0_0 N -0.7275818515 0.9529835564 0.0277491305 N -0.5066723000 2 C9_0 C -0.5458042328 0.8240278479 -0.1204862093 C3 -0.4854364000 2 C1_0 C -0.3127638550 0.5875501838 -0.0415953460 C4 -0.1639421000 3 C10_0 C -0.4362837098 0.7242102965 -0.1418381368 C3 -0.1193350000 2 C2_0 C -0.8067257035 1.0047154923 0.1286999464 C3 0.4659746000 2 H0_0 H -0.7595921043 0.9953694211 -0.0286875201 H 0.3325750000 0 C0_0 C -0.5810060770 0.8858094902 -0.1982403287 C2 0.5043514000 1 H1_0 H -0.3816547905 0.5384774339 0.0350252045 H 0.0677642000 0 H2_0 H -0.1902922154 0.6196923695 -0.0434972596 H 0.0677642000 0 H3_0 H -0.2808560774 0.5280228081 -0.1110910299 H 0.0677642000 0 H8_0 H -0.3702183829 0.6833581594 -0.2221183133 H 0.1201610000 0 C3_0 C -0.9166441002 1.1043663288 0.1445022581 C3 -0.3694294000 2 C7_0 C -0.7852399757 0.9660704427 0.2211534209 C3 -0.1393062000 2 N2_0 N -0.6127285758 0.9419095482 -0.2595199681 N -0.4826460000 1 N1_0 N -0.9515204137 1.1522414041 0.0584673570 N 0.6580224000 2 C4_0 C -0.9925953085 1.1615904818 0.2464076239 C3 -0.0094750000 2 C6_0 C -0.8623073851 1.0236543128 0.3208462746 C3 -0.1201610000 2 H7_0 H -0.7040972976 0.8908242827 0.2145263519 H 0.1201610000 0 O0_0 O -0.8787393522 1.1086305325 -0.0372659856 O1 -0.3770620000 2 O1_0 O -1.0529150415 1.2368458902 0.0787631257 O1 -0.3770620000 2 C5_0 C -0.9654626917 1.1230877415 0.3343035168 C3 -0.1201610000 2 H4_0 H -1.0719324506 1.2377677344 0.2530111837 H 0.1201610000 0 H6_0 H -0.8399955859 0.9906467088 0.3891058675 H 0.1201610000 0 H5_0 H -1.0220680124 1.1697616671 0.4121964826 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_715 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.0714644221 _cell_length_b 7.4331938777 _cell_length_c 17.8014885145 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.4793999545 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2742892026 0.7042506194 -0.8446135916 S2 -0.0456008000 3 C8_0 C -0.2653586450 0.5923042180 -0.9279903952 C3 0.4517458000 2 C11_0 C -0.2313163063 0.6494541809 -0.8071042629 C3 0.0995224000 2 N0_0 N -0.2879980729 0.5774498366 -0.9888769086 N -0.5066723000 2 C9_0 C -0.2298616627 0.5146693680 -0.9260660070 C3 -0.4854364000 2 C1_0 C -0.2208729875 0.7146414513 -0.7309462219 C4 -0.1639421000 3 C10_0 C -0.2112365521 0.5480179953 -0.8570313116 C3 -0.1193350000 2 C2_0 C -0.3234989651 0.6326022673 -1.0023444182 C3 0.4659746000 2 H0_0 H -0.2777981690 0.5021398202 -1.0336375685 H 0.3325750000 0 C0_0 C -0.2140715366 0.4192063581 -0.9868076054 C2 0.5043514000 1 H1_0 H -0.2437145558 0.7003219919 -0.6903438681 H 0.0677642000 0 H2_0 H -0.2125986983 0.8570845272 -0.7321936901 H 0.0677642000 0 H3_0 H -0.1973904380 0.6363316249 -0.7098965624 H 0.0677642000 0 H8_0 H -0.1836358119 0.4968153433 -0.8455914308 H 0.1201610000 0 C3_0 C -0.3409529237 0.5868523844 -1.0721110554 C3 -0.3694294000 2 C7_0 C -0.3447751785 0.7345662414 -0.9507328188 C3 -0.1393062000 2 N2_0 N -0.2005591100 0.3425299770 -1.0376655475 N -0.4826460000 1 N1_0 N -0.3222994907 0.4879944464 -1.1299362255 N 0.6580224000 2 C4_0 C -0.3778447222 0.6378546521 -1.0860447541 C3 -0.0094750000 2 C6_0 C -0.3810099875 0.7828711891 -0.9656482692 C3 -0.1201610000 2 H7_0 H -0.3326120607 0.7759240693 -0.8978504956 H 0.1201610000 0 O0_0 O -0.2893640779 0.4338063017 -1.1195388048 O1 -0.3770620000 2 O1_0 O -0.3384916609 0.4553578889 -1.1902288664 O1 -0.3770620000 2 C5_0 C -0.3979737027 0.7335540165 -1.0332683715 C3 -0.1201610000 2 H4_0 H -0.3901261496 0.5985680275 -1.1391087453 H 0.1201610000 0 H6_0 H -0.3970534518 0.8580495559 -0.9240668740 H 0.1201610000 0 H5_0 H -0.4267900385 0.7673898181 -1.0437938861 H 0.1201610000 0 H2_1 H -0.3594226658 0.8581132480 -0.7624652296 H 0.0677642000 0 C1_1 C -0.3790936485 0.9697946658 -0.7548509208 C4 -0.1639421000 3 C11_1 C -0.4077695093 0.9278999534 -0.6965690613 C3 0.0995224000 2 H1_1 H -0.3928139265 0.9958810691 -0.8084880727 H 0.0677642000 0 H3_1 H -0.3631879004 1.0912228598 -0.7404738328 H 0.0677642000 0 S0_1 S -0.3955707485 0.8252590629 -0.6126028459 S2 -0.0456008000 3 C10_1 C -0.4449729025 0.9629120083 -0.6978777507 C3 -0.1193350000 2 C8_1 C -0.4404615983 0.8287187968 -0.5781953953 C3 0.4517458000 2 C9_1 C -0.4640552216 0.9070662491 -0.6312717328 C3 -0.4854364000 2 H8_1 H -0.4584943046 1.0253283240 -0.7455826773 H 0.1201610000 0 N0_1 N -0.4531840405 0.7548805058 -0.5126539286 N -0.5066723000 2 C0_1 C -0.5026897443 0.9175289887 -0.6199123935 C2 0.5043514000 1 C2_1 C -0.4354761410 0.6918639259 -0.4504315829 C3 0.4659746000 2 H0_1 H -0.4817376034 0.7429847988 -0.5063115745 H 0.3325750000 0 N2_1 N -0.5348199381 0.9237614195 -0.6098640376 N -0.4826460000 1 C3_1 C -0.4564360106 0.6072849210 -0.3912988551 C3 -0.3694294000 2 C7_1 C -0.3968506642 0.7078758225 -0.4398368435 C3 -0.1393062000 2 N1_1 N -0.4960081677 0.5904710034 -0.3934885201 N 0.6580224000 2 C4_1 C -0.4387913862 0.5388548923 -0.3272428178 C3 -0.0094750000 2 C6_1 C -0.3800709900 0.6411753616 -0.3760452152 C3 -0.1201610000 2 H7_1 H -0.3797924272 0.7771893657 -0.4814050950 H 0.1201610000 0 O0_1 O -0.5135510865 0.6595013001 -0.4480639492 O1 -0.3770620000 2 O1_1 O -0.5127237190 0.5097980821 -0.3421183731 O1 -0.3770620000 2 C5_1 C -0.4008649281 0.5544592867 -0.3194832617 C3 -0.1201610000 2 H4_1 H -0.4559430859 0.4756865458 -0.2841363438 H 0.1201610000 0 H6_1 H -0.3502054077 0.6586736753 -0.3704118785 H 0.1201610000 0 H5_1 H -0.3872286804 0.5017358173 -0.2698615060 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_716 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.8934157276 _cell_length_b 8.4200981711 _cell_length_c 25.7785919629 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.8980087783 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7467476272 0.7641364003 0.2411184960 S2 -0.0456008000 3 C8_0 C -0.7924711216 0.9353089453 0.2182732661 C3 0.4517458000 2 C11_0 C -0.6606423420 0.8666720623 0.2708940037 C3 0.0995224000 2 N0_0 N -0.8720735389 0.9470603729 0.1919119491 N -0.5066723000 2 C9_0 C -0.7397064138 1.0685283900 0.2327544174 C3 -0.4854364000 2 C1_0 C -0.5992939043 0.7779589456 0.3025839522 C4 -0.1639421000 3 C10_0 C -0.6658461565 1.0267462536 0.2629475113 C3 -0.1193350000 2 C2_0 C -0.9270173645 0.8349193016 0.1712663684 C3 0.4659746000 2 H0_0 H -0.8996267255 1.0605726723 0.1864897537 H 0.3325750000 0 C0_0 C -0.7602900077 1.2251213519 0.2192766873 C2 0.5043514000 1 H1_0 H -0.5760268313 0.6562715304 0.2867344325 H 0.0677642000 0 H2_0 H -0.6598921460 0.7700564166 0.3474955578 H 0.0677642000 0 H3_0 H -0.5148536560 0.8379179199 0.2994560213 H 0.0677642000 0 H8_0 H -0.6194405420 1.1140581539 0.2785266691 H 0.1201610000 0 C3_0 C -1.0144346214 0.8823950642 0.1485649511 C3 -0.3694294000 2 C7_0 C -0.9022778476 0.6706145753 0.1706945784 C3 -0.1393062000 2 N2_0 N -0.7784580094 1.3548533478 0.2080132887 N -0.4826460000 1 N1_0 N -1.0507429037 1.0441073465 0.1480271026 N 0.6580224000 2 C4_0 C -1.0704045478 0.7691051929 0.1263947936 C3 -0.0094750000 2 C6_0 C -0.9589217970 0.5613687499 0.1488137107 C3 -0.1201610000 2 H7_0 H -0.8370401278 0.6254700270 0.1871092466 H 0.1201610000 0 O0_0 O -0.9969022145 1.1528329874 0.1636404635 O1 -0.3770620000 2 O1_0 O -1.1352003259 1.0766141477 0.1324760920 O1 -0.3770620000 2 C5_0 C -1.0433890856 0.6096268222 0.1261117275 C3 -0.1201610000 2 H4_0 H -1.1359162816 0.8115245628 0.1097268326 H 0.1201610000 0 H6_0 H -0.9371599107 0.4359422743 0.1496939271 H 0.1201610000 0 H5_0 H -1.0882276438 0.5236855968 0.1089867578 H 0.1201610000 0 C4_1 C -0.4479747869 0.6388675908 0.1136520617 C3 -0.0094750000 2 C3_1 C -0.5288606937 0.6322491014 0.0860271844 C3 -0.3694294000 2 C5_1 C -0.4116730091 0.7829463124 0.1275417435 C3 -0.1201610000 2 H4_1 H -0.4129687507 0.5272723379 0.1223120748 H 0.1201610000 0 N1_1 N -0.5616198945 0.4766730178 0.0737127610 N 0.6580224000 2 C2_1 C -0.5739057175 0.7753021440 0.0706849077 C3 0.4659746000 2 C6_1 C -0.4557754460 0.9238652242 0.1133196491 C3 -0.1201610000 2 H5_1 H -0.3478032879 0.7873315140 0.1483491755 H 0.1201610000 0 O0_1 O -0.6306516526 0.4642508010 0.0467706372 O1 -0.3770620000 2 O1_1 O -0.5216226584 0.3571485538 0.0891962311 O1 -0.3770620000 2 N0_1 N -0.6504254116 0.7682301959 0.0425601842 N -0.5066723000 2 C7_1 C -0.5342682184 0.9203641225 0.0854882073 C3 -0.1393062000 2 H6_1 H -0.4269659112 1.0387336774 0.1231698742 H 0.1201610000 0 C8_1 C -0.7139158814 0.8845570618 0.0284198308 C3 0.4517458000 2 H0_1 H -0.6641328698 0.6520720978 0.0331927117 H 0.3325750000 0 H7_1 H -0.5624640978 1.0330803871 0.0738300245 H 0.1201610000 0 S0_1 S -0.7320656983 1.0793177747 0.0516021109 S2 -0.0456008000 3 C9_1 C -0.7794436266 0.8584448841 -0.0057327349 C3 -0.4854364000 2 C11_1 C -0.8290489005 1.1250179160 0.0179555760 C3 0.0995224000 2 C0_1 C -0.7823909764 0.7141438519 -0.0327660895 C2 0.5043514000 1 C10_1 C -0.8439738173 0.9963771086 -0.0110734162 C3 -0.1193350000 2 C1_1 C -0.8855295354 1.2854686539 0.0244880971 C4 -0.1639421000 3 N2_1 N -0.7872919233 0.5976856550 -0.0566665813 N -0.4826460000 1 H8_1 H -0.8979971527 0.9974997370 -0.0366640063 H 0.1201610000 0 H1_1 H -0.9643684025 1.2955424618 0.0650505820 H 0.0677642000 0 H2_1 H -0.8205267994 1.3797520123 0.0225515188 H 0.0677642000 0 H3_1 H -0.9180912198 1.3075047093 -0.0091767735 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_717 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2363471361 _cell_length_b 14.2642342161 _cell_length_c 12.9591930145 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.5917546249 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7397962713 0.6596193554 0.6946896819 S2 -0.0456008000 3 C8_0 C -0.7499555988 0.5821966322 0.5951040552 C3 0.4517458000 2 C11_0 C -0.8890980028 0.5886782843 0.8109658933 C3 0.0995224000 2 N0_0 N -0.6551623310 0.5912631309 0.4778464726 N -0.5066723000 2 C9_0 C -0.8687485334 0.5035035489 0.6519473493 C3 -0.4854364000 2 C1_0 C -0.9329493802 0.6188748651 0.9298309805 C4 -0.1639421000 3 C10_0 C -0.9466774857 0.5087884228 0.7743486757 C3 -0.1193350000 2 C2_0 C -0.5429775224 0.6626035416 0.4068744228 C3 0.4659746000 2 H0_0 H -0.6746445735 0.5367014415 0.4306336994 H 0.3325750000 0 C0_0 C -0.9027335868 0.4279259716 0.5925130294 C2 0.5043514000 1 H1_0 H -0.9603548885 0.6947877302 0.9415765940 H 0.0677642000 0 H2_0 H -0.8024581877 0.6020190458 0.9486044875 H 0.0677642000 0 H3_0 H -1.0709385865 0.5827716989 0.9928227906 H 0.0677642000 0 H8_0 H -1.0432609132 0.4545340844 0.8322538254 H 0.1201610000 0 C3_0 C -0.4623726968 0.6531229145 0.2841461851 C3 -0.3694294000 2 C7_0 C -0.4994964406 0.7476093874 0.4476124758 C3 -0.1393062000 2 N2_0 N -0.9278366124 0.3653027465 0.5415545500 N -0.4826460000 1 N1_0 N -0.5087788428 0.5743261892 0.2312204985 N 0.6580224000 2 C4_0 C -0.3350769442 0.7228815602 0.2098554166 C3 -0.0094750000 2 C6_0 C -0.3779678503 0.8163190105 0.3728446008 C3 -0.1201610000 2 H7_0 H -0.5618838692 0.7605882818 0.5395944015 H 0.1201610000 0 O0_0 O -0.6103090794 0.5062916790 0.2934313617 O1 -0.3770620000 2 O1_0 O -0.4498265323 0.5738695540 0.1247714965 O1 -0.3770620000 2 C5_0 C -0.2902310736 0.8034441671 0.2530531943 C3 -0.1201610000 2 H4_0 H -0.2756666001 0.7126414732 0.1175232940 H 0.1201610000 0 H6_0 H -0.3521866359 0.8814012772 0.4084389998 H 0.1201610000 0 H5_0 H -0.1943210855 0.8573010230 0.1944452489 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_718 _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 3.9443806419 _cell_length_b 7.2497391240 _cell_length_c 82.8891387872 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6586160131 0.0542284119 0.9562724293 S2 -0.0456008000 3 C8_0 C 0.5053902481 0.2710215434 0.9516275695 C3 0.4517458000 2 C11_0 C 0.5323894891 0.0716355199 0.9763261603 C3 0.0995224000 2 N0_0 N 0.5236247851 0.3614786420 0.9371435790 N -0.5066723000 2 C9_0 C 0.3536130203 0.3517059948 0.9652346518 C3 -0.4854364000 2 C1_0 C 0.6016910870 -0.0793034449 0.9880673562 C4 -0.1639421000 3 C10_0 C 0.3739064654 0.2364249314 0.9791442066 C3 -0.1193350000 2 C2_0 C 0.6548950309 0.3133071874 0.9224475586 C3 0.4659746000 2 H0_0 H 0.4239919394 0.4941234089 0.9368424384 H 0.3325750000 0 C0_0 C 0.1909914993 0.5242738720 0.9645942998 C2 0.5043514000 1 H1_0 H 0.5062726931 -0.2121764362 0.9836751976 H 0.0677642000 0 H2_0 H 0.4777320202 -0.0479691193 0.9996078687 H 0.0677642000 0 H3_0 H 0.8746763885 -0.0961228987 0.9902202010 H 0.0677642000 0 H8_0 H 0.2698821596 0.2745923458 0.9908267877 H 0.1201610000 0 C3_0 C 0.6309594898 0.4397610662 0.9091696483 C3 -0.3694294000 2 C7_0 C 0.8141755162 0.1422239657 0.9193520172 C3 -0.1393062000 2 N2_0 N 0.0518213339 0.6667006411 0.9636489574 N -0.4826460000 1 N1_0 N 0.4556588931 0.6125124772 0.9103030956 N 0.6580224000 2 C4_0 C 0.7697133613 0.3953273062 0.8940343713 C3 -0.0094750000 2 C6_0 C 0.9481758667 0.1008926853 0.9043370152 C3 -0.1201610000 2 H7_0 H 0.8342718962 0.0392808831 0.9288505529 H 0.1201610000 0 O0_0 O 0.4118224235 0.7057921986 0.8978248311 O1 -0.3770620000 2 O1_0 O 0.3426968624 0.6666998322 0.9238225371 O1 -0.3770620000 2 C5_0 C 0.9298655968 0.2284005348 0.8915844616 C3 -0.1201610000 2 H4_0 H 0.7465502202 0.4966969869 0.8844267926 H 0.1201610000 0 H6_0 H 1.0717443278 -0.0321821519 0.9025824168 H 0.1201610000 0 H5_0 H 1.0389022513 0.1960092940 0.8798583257 H 0.1201610000 0 H3_1 H 0.5146302652 -0.1197468714 0.8748938047 H 0.0677642000 0 C1_1 C 0.6122763864 -0.0825727486 0.8629559063 C4 -0.1639421000 3 C11_1 C 0.5284039769 -0.2312509017 0.8512173849 C3 0.0995224000 2 H1_1 H 0.5049565654 0.0504912047 0.8592321342 H 0.0677642000 0 H2_1 H 0.8877617321 -0.0634806332 0.8638626227 H 0.0677642000 0 S0_1 S 0.6389224076 -0.2102990477 0.8309985361 S2 -0.0456008000 3 C10_1 C 0.3702192534 -0.3961133550 0.8540673181 C3 -0.1193350000 2 C8_1 C 0.4796742541 -0.4255063958 0.8262636712 C3 0.4517458000 2 C9_1 C 0.3384579591 -0.5086395602 0.8400177981 C3 -0.4854364000 2 H8_1 H 0.2754914934 -0.4361487246 0.8658883594 H 0.1201610000 0 N0_1 N 0.4825076184 -0.5110932589 0.8115221305 N -0.5066723000 2 C0_1 C 0.1779595333 -0.6818094618 0.8394858478 C2 0.5043514000 1 C2_1 C 0.6031661869 -0.4576444616 0.7967434900 C3 0.4659746000 2 H0_1 H 0.3750346717 -0.6416933022 0.8109682442 H 0.3325750000 0 N2_1 N 0.0417982333 -0.8252068930 0.8386712705 N -0.4826460000 1 C3_1 C 0.5696057323 -0.5786407622 0.7831176477 C3 -0.3694294000 2 C7_1 C 0.7630310985 -0.2860691907 0.7939505662 C3 -0.1393062000 2 N1_1 N 0.4115218981 -0.7565166956 0.7841620133 N 0.6580224000 2 C4_1 C 0.6861047469 -0.5246606319 0.7677964216 C3 -0.0094750000 2 C6_1 C 0.8801346310 -0.2367160953 0.7788046964 C3 -0.1201610000 2 H7_1 H 0.7964851915 -0.1885077535 0.8037830662 H 0.1201610000 0 O0_1 O 0.2865500292 -0.8098570625 0.7974728332 O1 -0.3770620000 2 O1_1 O 0.3972930430 -0.8557316686 0.7718806503 O1 -0.3770620000 2 C5_1 C 0.8409014979 -0.3557786700 0.7655658194 C3 -0.1201610000 2 H4_1 H 0.6468242773 -0.6192913530 0.7577932902 H 0.1201610000 0 H6_1 H 1.0052587693 -0.1036829073 0.7773205952 H 0.1201610000 0 H5_1 H 0.9278629087 -0.3164777145 0.7535938316 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 4.8300341520 _cell_length_b 6.6504033059 _cell_length_c 73.5511600056 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.8811383085 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4717613938 0.1963444939 -0.0452250229 S2 -0.0456008000 3 C8_0 C -0.7027166481 0.3860775802 -0.0512753115 C3 0.4517458000 2 C11_0 C -0.3466504000 0.3233736618 -0.0258016816 C3 0.0995224000 2 N0_0 N -0.8877612495 0.3904891369 -0.0659855295 N -0.5066723000 2 C9_0 C -0.6801042101 0.5437971759 -0.0385857730 C3 -0.4854364000 2 C1_0 C -0.1350632835 0.2290584098 -0.0130011326 C4 -0.1639421000 3 C10_0 C -0.4758348619 0.5053684876 -0.0243101070 C3 -0.1193350000 2 C2_0 C -0.9475764192 0.2560747071 -0.0797487426 C3 0.4659746000 2 H0_0 H -1.0167826964 0.5152396354 -0.0671217677 H 0.3325750000 0 C0_0 C -0.8533764246 0.7139978065 -0.0396298034 C2 0.5043514000 1 H1_0 H -0.0769857507 0.3353134260 -0.0020580636 H 0.0677642000 0 H2_0 H 0.0523751201 0.1847682060 -0.0198423629 H 0.0677642000 0 H3_0 H -0.2155722658 0.0924378541 -0.0066933985 H 0.0677642000 0 H8_0 H -0.4282998812 0.6107306558 -0.0132859322 H 0.1201610000 0 C3_0 C -1.1650151519 0.2996214736 -0.0932122974 C3 -0.3694294000 2 C7_0 C -0.8038936178 0.0730171922 -0.0817170607 C3 -0.1393062000 2 N2_0 N -1.0037077446 0.8523227753 -0.0405119841 N -0.4826460000 1 N1_0 N -1.3301718734 0.4782962562 -0.0927796532 N 0.6580224000 2 C4_0 C -1.2287161404 0.1644515547 -0.1075221773 C3 -0.0094750000 2 C6_0 C -0.8692671951 -0.0575651796 -0.0959416563 C3 -0.1201610000 2 H7_0 H -0.6369793974 0.0314871252 -0.0719796784 H 0.1201610000 0 O0_0 O -1.5160274845 0.5065186094 -0.1049453793 O1 -0.3770620000 2 O1_0 O -1.2880620825 0.6045222643 -0.0800008033 O1 -0.3770620000 2 C5_0 C -1.0831614015 -0.0128268871 -0.1089650760 C3 -0.1201610000 2 H4_0 H -1.3962271320 0.2029003300 -0.1173172236 H 0.1201610000 0 H6_0 H -0.7506413698 -0.1963576493 -0.0969243856 H 0.1201610000 0 H5_0 H -1.1360955962 -0.1163638577 -0.1200598909 H 0.1201610000 0 H5_1 H -0.8902544305 0.3844488747 -0.1303494443 H 0.1201610000 0 C5_1 C -0.9436968152 0.4873675499 -0.1414820408 C3 -0.1201610000 2 C4_1 C -0.7990474997 0.6649605302 -0.1429881573 C3 -0.0094750000 2 C6_1 C -1.1571625500 0.4415133020 -0.1544997706 C3 -0.1201610000 2 C3_1 C -0.8632685439 0.7993712505 -0.1573480108 C3 -0.3694294000 2 H4_1 H -0.6317147163 0.7042112360 -0.1332078705 H 0.1201610000 0 C7_1 C -1.2230876368 0.5713621311 -0.1687710634 C3 -0.1393062000 2 H6_1 H -1.2750939067 0.3024488523 -0.1534810549 H 0.1201610000 0 N1_1 N -0.6984981062 0.9782155478 -0.1578573330 N 0.6580224000 2 C2_1 C -1.0804245875 0.7547614187 -0.1708014443 C3 0.4659746000 2 H7_1 H -1.3896289332 0.5288296953 -0.1784979209 H 0.1201610000 0 O0_1 O -0.7409006698 1.1036763327 -0.1706897354 O1 -0.3770620000 2 O1_1 O -0.5127190817 1.0072105367 -0.1456994001 O1 -0.3770620000 2 N0_1 N -1.1407301961 0.8882417398 -0.1846355029 N -0.5066723000 2 C8_1 C -1.3236691779 0.8811412315 -0.1994535613 C3 0.4517458000 2 H0_1 H -1.0119772886 1.0131550140 -0.1835894154 H 0.3325750000 0 S0_1 S -1.5550537631 0.6909642033 -0.2052634631 S2 -0.0456008000 3 C9_1 C -1.3425148434 1.0353756289 -0.2125082302 C3 -0.4854364000 2 C11_1 C -1.6747425267 0.8128406435 -0.2250843452 C3 0.0995224000 2 C0_1 C -1.1694806175 1.2057062485 -0.2115099478 C2 0.5043514000 1 C10_1 C -1.5432070616 0.9934270013 -0.2269305123 C3 -0.1193350000 2 C1_1 C -1.8875737156 0.7167477041 -0.2376458894 C4 -0.1639421000 3 N2_1 N -1.0197819796 1.3443694998 -0.2105280243 N -0.4826460000 1 H8_1 H -1.5872013372 1.0954151462 -0.2382716723 H 0.1201610000 0 H1_1 H -2.0873346416 0.6988646089 -0.2313147273 H 0.0677642000 0 H2_1 H -1.8221609624 0.5660808559 -0.2417776252 H 0.0677642000 0 H3_1 H -1.9188280859 0.8086912960 -0.2499522302 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 20.0773777975 _cell_length_b 3.8539339794 _cell_length_c 15.7468211392 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.9615471991 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3269539936 1.0829496323 -0.0547824232 S2 -0.0456008000 3 C8_0 C -0.3013086206 1.0910266550 0.0585469055 C3 0.4517458000 2 C11_0 C -0.4068710256 0.9055565615 -0.0563227316 C3 0.0995224000 2 N0_0 N -0.2400108577 1.2095593785 0.1106896944 N -0.5066723000 2 C9_0 C -0.3532204405 0.9526484197 0.0937045987 C3 -0.4854364000 2 C1_0 C -0.4582293724 0.8324596209 -0.1413352228 C4 -0.1639421000 3 C10_0 C -0.4127373891 0.8495277128 0.0272239721 C3 -0.1193350000 2 C2_0 C -0.1836559026 1.3594893698 0.0915125385 C3 0.4659746000 2 H0_0 H -0.2335385568 1.1936939454 0.1782168792 H 0.3325750000 0 C0_0 C -0.3457206943 0.9210502943 0.1847192011 C2 0.5043514000 1 H1_0 H -0.5036970387 0.7049212417 -0.1289893544 H 0.0677642000 0 H2_0 H -0.4359558478 0.6652708621 -0.1833869577 H 0.0677642000 0 H3_0 H -0.4756631648 1.0713416026 -0.1786340100 H 0.0677642000 0 H8_0 H -0.4583780505 0.7379588626 0.0415611504 H 0.1201610000 0 C3_0 C -0.1268886355 1.4733989053 0.1616890030 C3 -0.3694294000 2 C7_0 C -0.1776845034 1.4110529982 0.0049748982 C3 -0.1393062000 2 N2_0 N -0.3383749580 0.8962342245 0.2607489770 N -0.4826460000 1 N1_0 N -0.1264199378 1.4418528576 0.2527645240 N 0.6580224000 2 C4_0 C -0.0683110508 1.6243058133 0.1436265007 C3 -0.0094750000 2 C6_0 C -0.1194305025 1.5604573993 -0.0112409792 C3 -0.1201610000 2 H7_0 H -0.2188134746 1.3301362737 -0.0510805421 H 0.1201610000 0 O0_0 O -0.1760085212 1.2896175167 0.2734512892 O1 -0.3770620000 2 O1_0 O -0.0771113159 1.5645478512 0.3100456993 O1 -0.3770620000 2 C5_0 C -0.0640652486 1.6668662477 0.0581760058 C3 -0.1201610000 2 H4_0 H -0.0265201990 1.7068980950 0.1985845136 H 0.1201610000 0 H6_0 H -0.1171482063 1.5946392546 -0.0791339846 H 0.1201610000 0 H5_0 H -0.0181573545 1.7836965022 0.0457285192 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_721 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3886000898 _cell_length_b 11.8642533878 _cell_length_c 14.2835658730 _cell_angle_alpha 86.5172205662 _cell_angle_beta 94.3536090915 _cell_angle_gamma 105.6236306225 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6490226929 0.3542939091 0.9818340554 S2 -0.0456008000 3 C8_0 C 0.5271513229 0.3804220076 0.8784424118 C3 0.4517458000 2 C11_0 C 0.5207652082 0.2085654819 0.9912385988 C3 0.0995224000 2 N0_0 N 0.5570619045 0.4839931161 0.8262690790 N -0.5066723000 2 C9_0 C 0.3903758386 0.2779518275 0.8525843081 C3 -0.4854364000 2 C1_0 C 0.5658991522 0.1308724138 1.0703999773 C4 -0.1639421000 3 C10_0 C 0.3885781638 0.1817123567 0.9178833790 C3 -0.1193350000 2 C2_0 C 0.6684507069 0.5940449148 0.8441397649 C3 0.4659746000 2 H0_0 H 0.4796119404 0.4832032181 0.7626403003 H 0.3325750000 0 C0_0 C 0.2719398099 0.2709274000 0.7699302530 C2 0.5043514000 1 H1_0 H 0.5920271482 0.1748464719 1.1373905967 H 0.0677642000 0 H2_0 H 0.6934377486 0.1043049725 1.0579576630 H 0.0677642000 0 H3_0 H 0.4486369665 0.0518551100 1.0768334003 H 0.0677642000 0 H8_0 H 0.2896409282 0.0960339217 0.9100022204 H 0.1201610000 0 C3_0 C 0.6632195026 0.6904302093 0.7791322753 C3 -0.3694294000 2 C7_0 C 0.7899439275 0.6201808121 0.9258996619 C3 -0.1393062000 2 N2_0 N 0.1763412212 0.2647797452 0.7001312013 N -0.4826460000 1 N1_0 N 0.5418347372 0.6779289061 0.6953555405 N 0.6580224000 2 C4_0 C 0.7761713890 0.8040991081 0.7966472708 C3 -0.0094750000 2 C6_0 C 0.8977142197 0.7328414708 0.9421725156 C3 -0.1201610000 2 H7_0 H 0.7995501959 0.5517682795 0.9786741014 H 0.1201610000 0 O0_0 O 0.4519173905 0.5763227327 0.6700457917 O1 -0.3770620000 2 O1_0 O 0.5257056294 0.7675033112 0.6486169052 O1 -0.3770620000 2 C5_0 C 0.8925496421 0.8260067568 0.8773119460 C3 -0.1201610000 2 H4_0 H 0.7673346767 0.8736405240 0.7447383723 H 0.1201610000 0 H6_0 H 0.9861375259 0.7496854541 1.0071006007 H 0.1201610000 0 H5_0 H 0.9750877738 0.9149513819 0.8912768929 H 0.1201610000 0 O1_1 O 0.8039031755 0.3589557090 1.1951831607 O1 -0.3770620000 2 N1_1 N 0.9199695762 0.4483185262 1.2254263309 N 0.6580224000 2 O0_1 O 0.9565587442 0.5440468751 1.1770887344 O1 -0.3770620000 2 C3_1 C 1.0146866715 0.4419676395 1.3162632862 C3 -0.3694294000 2 C2_1 C 1.1478973805 0.5409577422 1.3571138129 C3 0.4659746000 2 C4_1 C 0.9710575301 0.3318715127 1.3644235541 C3 -0.0094750000 2 N0_1 N 1.1902725780 0.6477450527 1.3095778362 N -0.5066723000 2 C7_1 C 1.2292798977 0.5214657801 1.4474093634 C3 -0.1393062000 2 C5_1 C 1.0559013082 0.3162678812 1.4518981606 C3 -0.1201610000 2 H4_1 H 0.8681351146 0.2606161613 1.3300486760 H 0.1201610000 0 C8_1 C 1.3137958275 0.7525631995 1.3321916564 C3 0.4517458000 2 H0_1 H 1.1094539203 0.6460581889 1.2470206715 H 0.3325750000 0 C6_1 C 1.1850442004 0.4125010042 1.4932266620 C3 -0.1201610000 2 H7_1 H 1.3256455761 0.5929923309 1.4844960818 H 0.1201610000 0 H5_1 H 1.0217681220 0.2314113984 1.4896309767 H 0.1201610000 0 S0_1 S 1.4748511636 0.7763177682 1.4277290965 S2 -0.0456008000 3 C9_1 C 1.3315685641 0.8570956649 1.2773815422 C3 -0.4854364000 2 H6_1 H 1.2491009084 0.4018422566 1.5632296322 H 0.1201610000 0 C11_1 C 1.5697515072 0.9219326123 1.3945982687 C3 0.0995224000 2 C0_1 C 1.2201836541 0.8682882392 1.1946519630 C2 0.5043514000 1 C10_1 C 1.4782613301 0.9520643393 1.3140327108 C3 -0.1193350000 2 C1_1 C 1.7334839528 0.9948498909 1.4507611889 C4 -0.1639421000 3 N2_1 N 1.1312234725 0.8813922983 1.1253397555 N -0.4826460000 1 H8_1 H 1.5121916621 1.0400103158 1.2816651630 H 0.1201610000 0 H1_1 H 1.7237199792 0.9736888192 1.5264802414 H 0.0677642000 0 H2_1 H 1.7381097216 1.0878077140 1.4387465231 H 0.0677642000 0 H3_1 H 1.8668906596 0.9817435933 1.4302718291 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_722 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 41.0626479098 _cell_length_b 3.8544399365 _cell_length_c 14.9552368510 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.9572755095 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4131261363 0.3236043235 -0.6548320099 S2 -0.0456008000 3 C8_0 C -0.4035706412 0.1977394537 -0.7625164237 C3 0.4517458000 2 C11_0 C -0.4532652127 0.1858807598 -0.6649220859 C3 0.0995224000 2 N0_0 N -0.3744476692 0.2375429641 -0.8061091008 N -0.5066723000 2 C9_0 C -0.4308010275 0.0474169776 -0.8040774426 C3 -0.4854364000 2 C1_0 C -0.4765837646 0.2235871258 -0.5891760515 C4 -0.1639421000 3 C10_0 C -0.4588010478 0.0453518357 -0.7475370573 C3 -0.1193350000 2 C2_0 C -0.3452880806 0.3767547780 -0.7798557321 C3 0.4659746000 2 H0_0 H -0.3736677675 0.1588829645 -0.8724567122 H 0.3325750000 0 C0_0 C -0.4294507196 -0.0925993909 -0.8908547200 C2 0.5043514000 1 H1_0 H -0.4813664727 0.4969897566 -0.5732441998 H 0.0677642000 0 H2_0 H -0.4669435705 0.1012169883 -0.5284121132 H 0.0677642000 0 H3_0 H -0.4997828744 0.0990190902 -0.6065023134 H 0.0677642000 0 H8_0 H -0.4821541406 -0.0622911383 -0.7675748729 H 0.1201610000 0 C3_0 C -0.3191345402 0.4083668012 -0.8431080125 C3 -0.3694294000 2 C7_0 C -0.3391238183 0.4945195353 -0.6920584694 C3 -0.1393062000 2 N2_0 N -0.4275364257 -0.2134548838 -0.9625854801 N -0.4826460000 1 N1_0 N -0.3216746437 0.2917248647 -0.9338612320 N 0.6580224000 2 C4_0 C -0.2890978001 0.5522329444 -0.8176599326 C3 -0.0094750000 2 C6_0 C -0.3093963890 0.6373000148 -0.6685948679 C3 -0.1201610000 2 H7_0 H -0.3575187868 0.4679688068 -0.6401859116 H 0.1201610000 0 O0_0 O -0.3473148500 0.1377658545 -0.9595383173 O1 -0.3770620000 2 O1_0 O -0.2983733939 0.3407761789 -0.9859600435 O1 -0.3770620000 2 C5_0 C -0.2841061003 0.6672512877 -0.7313808591 C3 -0.1201610000 2 H4_0 H -0.2698403714 0.5678359296 -0.8673612332 H 0.1201610000 0 H6_0 H -0.3058444554 0.7237705935 -0.5999592771 H 0.1201610000 0 H5_0 H -0.2606111138 0.7762560633 -0.7130716710 H 0.1201610000 0 H5_1 H -0.2498434008 0.2053199687 -0.6012240650 H 0.1201610000 0 C5_1 C -0.2253841086 0.2505288741 -0.5758862140 C3 -0.1201610000 2 C4_1 C -0.2213115719 0.3967695422 -0.4924403318 C3 -0.0094750000 2 C6_1 C -0.1978024884 0.1632210449 -0.6266861409 C3 -0.1201610000 2 C3_1 C -0.1899988429 0.4562383002 -0.4578257110 C3 -0.3694294000 2 H4_1 H -0.2421880618 0.4677986778 -0.4517141963 H 0.1201610000 0 C7_1 C -0.1667183605 0.2178475454 -0.5937738857 C3 -0.1393062000 2 H6_1 H -0.2005723208 0.0466334207 -0.6926607103 H 0.1201610000 0 N1_1 N -0.1883093223 0.6152129658 -0.3712579036 N 0.6580224000 2 C2_1 C -0.1614981434 0.3637848575 -0.5082718606 C3 0.4659746000 2 H7_1 H -0.1461553427 0.1447369865 -0.6355424123 H 0.1201610000 0 O0_1 O -0.2140205550 0.6987416679 -0.3322506691 O1 -0.3770620000 2 O1_1 O -0.1607634561 0.6704485269 -0.3356041131 O1 -0.3770620000 2 N0_1 N -0.1311960451 0.4181924842 -0.4726413707 N -0.5066723000 2 C8_1 C -0.1004739480 0.3532669169 -0.5044113858 C3 0.4517458000 2 H0_1 H -0.1328485973 0.5229098162 -0.4087847731 H 0.3325750000 0 S0_1 S -0.0898996348 0.1917675183 -0.6082639142 S2 -0.0456008000 3 C9_1 C -0.0724552153 0.4207473964 -0.4535971633 C3 -0.4854364000 2 C11_1 C -0.0484494601 0.2090303302 -0.5847552035 C3 0.0995224000 2 C0_1 C -0.0733853300 0.5721523733 -0.3679217790 C2 0.5043514000 1 C10_1 C -0.0432796734 0.3333554656 -0.5002433390 C3 -0.1193350000 2 C1_1 C -0.0238362859 0.1026838096 -0.6528581153 C4 -0.1639421000 3 N2_1 N -0.0742139081 0.7062085136 -0.2976166639 N -0.4826460000 1 H8_1 H -0.0192347407 0.3616727652 -0.4708344115 H 0.1201610000 0 H1_1 H -0.0263493847 0.2538206674 -0.7147977461 H 0.0677642000 0 H2_1 H -0.0265653381 -0.1709014359 -0.6716592216 H 0.0677642000 0 H3_1 H 0.0008024740 0.1422803636 -0.6263121013 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_723 _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 36.7895259772 _cell_length_b 4.0922668060 _cell_length_c 15.5760779778 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5460929610 0.1900289388 0.1841163829 S2 -0.0456008000 3 C8_0 C 0.5321169247 0.1431023404 0.2893966073 C3 0.4517458000 2 C11_0 C 0.5868431377 -0.0145316608 0.2020435813 C3 0.0995224000 2 N0_0 N 0.5009777755 0.2604503876 0.3266491008 N -0.5066723000 2 C9_0 C 0.5582523510 -0.0325244258 0.3362436917 C3 -0.4854364000 2 C1_0 C 0.6136244305 -0.0678490016 0.1316883323 C4 -0.1639421000 3 C10_0 C 0.5890760987 -0.1173806554 0.2853695383 C3 -0.1193350000 2 C2_0 C 0.4726897607 0.4410709387 0.2948921881 C3 0.4659746000 2 H0_0 H 0.4982629586 0.2247510520 0.3923613576 H 0.3325750000 0 C0_0 C 0.5537053782 -0.1232646401 0.4228385096 C2 0.5043514000 1 H1_0 H 0.6361297138 -0.2174869226 0.1560991482 H 0.0677642000 0 H2_0 H 0.6250751792 0.1623120892 0.1075881332 H 0.0677642000 0 H3_0 H 0.6011779099 -0.1954962233 0.0770690481 H 0.0677642000 0 H8_0 H 0.6122141416 -0.2511280833 0.3106482084 H 0.1201610000 0 C3_0 C 0.4450369914 0.5597671111 0.3519152989 C3 -0.3694294000 2 C7_0 C 0.4688468574 0.5200255340 0.2070261838 C3 -0.1393062000 2 N2_0 N 0.5496521782 -0.2047925861 0.4943546384 N -0.4826460000 1 N1_0 N 0.4453983520 0.4965976083 0.4424790056 N 0.6580224000 2 C4_0 C 0.4157624472 0.7457275563 0.3204853900 C3 -0.0094750000 2 C6_0 C 0.4397905847 0.7027032159 0.1775191833 C3 -0.1201610000 2 H7_0 H 0.4883857588 0.4310589483 0.1601791276 H 0.1201610000 0 O0_0 O 0.4697673607 0.3143941207 0.4741335259 O1 -0.3770620000 2 O1_0 O 0.4213546721 0.6218290437 0.4886222630 O1 -0.3770620000 2 C5_0 C 0.4128624547 0.8168673448 0.2341302458 C3 -0.1201610000 2 H4_0 H 0.3957336357 0.8321548515 0.3665801678 H 0.1201610000 0 H6_0 H 0.4382808985 0.7577991627 0.1092006246 H 0.1201610000 0 H5_0 H 0.3900987930 0.9614323368 0.2105103728 H 0.1201610000 0 H8_1 H 0.6422858244 0.3556970999 0.3465598406 H 0.1201610000 0 C10_1 C 0.6641956477 0.2118058975 0.3740111427 C3 -0.1193350000 2 C9_1 C 0.6943492117 0.0977825645 0.3249006159 C3 -0.4854364000 2 C11_1 C 0.6655162558 0.1254313528 0.4586874078 C3 0.0995224000 2 C0_1 C 0.7002012162 0.1794358861 0.2381840520 C2 0.5043514000 1 C8_1 C 0.7189517368 -0.0853271215 0.3742993000 C3 0.4517458000 2 S0_1 S 0.7045878400 -0.1009515068 0.4799886326 S2 -0.0456008000 3 C1_1 C 0.6389979260 0.2135314361 0.5272387399 C4 -0.1639421000 3 N2_1 N 0.7054286612 0.2577931577 0.1668718561 N -0.4826460000 1 N0_1 N 0.7494800957 -0.2231866959 0.3390458773 N -0.5066723000 2 H1_1 H 0.6263485493 -0.0035048552 0.5559477856 H 0.0677642000 0 H2_1 H 0.6173681392 0.3646702832 0.4992672242 H 0.0677642000 0 H3_1 H 0.6520054473 0.3517159564 0.5793408602 H 0.0677642000 0 C2_1 C 0.7763774397 -0.4166846325 0.3724398942 C3 0.4659746000 2 H0_1 H 0.7528987212 -0.1929126568 0.2733407463 H 0.3325750000 0 C3_1 C 0.8036862859 -0.5512796608 0.3169658107 C3 -0.3694294000 2 C7_1 C 0.7789471115 -0.4959395052 0.4604767444 C3 -0.1393062000 2 N1_1 N 0.8037113797 -0.5016355142 0.2257623086 N 0.6580224000 2 C4_1 C 0.8319719844 -0.7443841452 0.3503018281 C3 -0.0094750000 2 C6_1 C 0.8067528636 -0.6898249647 0.4917343475 C3 -0.1201610000 2 H7_1 H 0.7593199659 -0.3993896057 0.5060510151 H 0.1201610000 0 O0_1 O 0.8261312062 -0.6539512145 0.1807863317 O1 -0.3770620000 2 O1_1 O 0.7811527203 -0.3052540379 0.1926382993 O1 -0.3770620000 2 C5_1 C 0.8338693003 -0.8125737797 0.4369686124 C3 -0.1201610000 2 H4_1 H 0.8519332178 -0.8402043939 0.3053491306 H 0.1201610000 0 H6_1 H 0.8071098144 -0.7469204716 0.5599848417 H 0.1201610000 0 H5_1 H 0.8558719634 -0.9629195612 0.4620623393 H 0.1201610000 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 14.2430857995 _cell_length_b 8.1920029481 _cell_length_c 21.2787832487 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.3082928209 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6813815207 0.9541561839 -0.5546240444 S2 -0.0456008000 3 C8_0 C 0.7954231899 1.0526663283 -0.5756362588 C3 0.4517458000 2 C11_0 C 0.6699135968 0.9430285674 -0.4708771748 C3 0.0995224000 2 N0_0 N 0.8434990163 1.1217277904 -0.6375856843 N -0.5066723000 2 C9_0 C 0.8237304331 1.0728331076 -0.5194274869 C3 -0.4854364000 2 C1_0 C 0.5799768239 0.8696631372 -0.4206392988 C4 -0.1639421000 3 C10_0 C 0.7512119834 1.0104658251 -0.4600373969 C3 -0.1193350000 2 C2_0 C 0.8553259218 1.0545190869 -0.6988429021 C3 0.4659746000 2 H0_0 H 0.8617970094 1.2436739442 -0.6400012007 H 0.3325750000 0 C0_0 C 0.9142003836 1.1478437560 -0.5222618330 C2 0.5043514000 1 H1_0 H 0.5754208550 0.7378396030 -0.4284337950 H 0.0677642000 0 H2_0 H 0.5111678050 0.9246144146 -0.4233976057 H 0.0677642000 0 H3_0 H 0.5821254081 0.8917234948 -0.3703288454 H 0.0677642000 0 H8_0 H 0.7596874057 1.0146352621 -0.4111188537 H 0.1201610000 0 C3_0 C 0.8758621895 1.1526922042 -0.7575160890 C3 -0.3694294000 2 C7_0 C 0.8497854611 0.8840864043 -0.7069050568 C3 -0.1393062000 2 N2_0 N 0.9899092343 1.2088645839 -0.5253251192 N -0.4826460000 1 N1_0 N 0.8825154143 1.3272534858 -0.7556503949 N 0.6580224000 2 C4_0 C 0.8885339848 1.0811713796 -0.8199162096 C3 -0.0094750000 2 C6_0 C 0.8652816658 0.8149274028 -0.7688637322 C3 -0.1201610000 2 H7_0 H 0.8356578472 0.8064794829 -0.6632128346 H 0.1201610000 0 O0_0 O 0.8845911842 1.3952500501 -0.7025918588 O1 -0.3770620000 2 O1_0 O 0.8857279334 1.4081631918 -0.8057930819 O1 -0.3770620000 2 C5_0 C 0.8841060046 0.9137206038 -0.8259165461 C3 -0.1201610000 2 H4_0 H 0.9037708856 1.1610599195 -0.8630437526 H 0.1201610000 0 H6_0 H 0.8644811672 0.6823058735 -0.7733279577 H 0.1201610000 0 H5_0 H 0.8969018395 0.8587381680 -0.8747178589 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_725 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1364403116 _cell_length_b 7.0425281963 _cell_length_c 21.6163469892 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.9264303676 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6029272507 0.1034199707 0.8299787256 S2 -0.0456008000 3 C8_0 C 0.3831568302 0.1058662288 0.8076630983 C3 0.4517458000 2 C11_0 C 0.6116866190 0.1097121910 0.9112422690 C3 0.0995224000 2 N0_0 N 0.2791909615 0.1043035899 0.7466951380 N -0.5066723000 2 C9_0 C 0.3193142352 0.1103977282 0.8620994599 C3 -0.4854364000 2 C1_0 C 0.7775126200 0.1089029472 0.9607544509 C4 -0.1639421000 3 C10_0 C 0.4511653833 0.1136967605 0.9201991269 C3 -0.1193350000 2 C2_0 C 0.3128849344 0.1029502911 0.6878716723 C3 0.4659746000 2 H0_0 H 0.1490390077 0.1048058763 0.7423441574 H 0.3325750000 0 C0_0 C 0.1441102279 0.1096089251 0.8585061155 C2 0.5043514000 1 H1_0 H 0.8366206749 -0.0326258091 0.9656486874 H 0.0677642000 0 H2_0 H 0.7582536341 0.1512082900 1.0072132184 H 0.0677642000 0 H3_0 H 0.8687502618 0.2075275803 0.9486538349 H 0.0677642000 0 H8_0 H 0.4260996598 0.1203943167 0.9671731181 H 0.1201610000 0 C3_0 C 0.1751209643 0.0975593462 0.6309773419 C3 -0.3694294000 2 C7_0 C 0.4794798856 0.1058008237 0.6791944615 C3 -0.1393062000 2 N2_0 N -0.0022252564 0.1071246312 0.8544987056 N -0.4826460000 1 N1_0 N 0.0003829781 0.0895769034 0.6325359223 N 0.6580224000 2 C4_0 C 0.2073555230 0.0966866028 0.5701197893 C3 -0.0094750000 2 C6_0 C 0.5082519676 0.1038214849 0.6188555810 C3 -0.1201610000 2 H7_0 H 0.5891898203 0.1096188166 0.7204277922 H 0.1201610000 0 O0_0 O -0.1121439574 0.0731109022 0.5810911706 O1 -0.3770620000 2 O1_0 O -0.0379607177 0.0986115524 0.6856632373 O1 -0.3770620000 2 C5_0 C 0.3716620800 0.0992160489 0.5637297292 C3 -0.1201610000 2 H4_0 H 0.0995734887 0.0925304924 0.5282731132 H 0.1201610000 0 H6_0 H 0.6389926284 0.1046700891 0.6147209320 H 0.1201610000 0 H5_0 H 0.3937166892 0.0957856720 0.5161626776 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_726 _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 3.8754144795 _cell_length_b 16.4743755652 _cell_length_c 18.7226949728 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4207287614 0.1621819729 0.0864540443 S2 -0.0456008000 3 C8_0 C 0.5145732567 0.0774705240 0.1374141080 C3 0.4517458000 2 C11_0 C 0.5868147430 0.2287823870 0.1499789711 C3 0.0995224000 2 N0_0 N 0.4265790111 -0.0015063927 0.1231270030 N -0.5066723000 2 C9_0 C 0.6751933483 0.1012559418 0.2012412346 C3 -0.4854364000 2 C1_0 C 0.5819111033 0.3180053934 0.1364477484 C4 -0.1639421000 3 C10_0 C 0.7115574932 0.1872830513 0.2077296281 C3 -0.1193350000 2 C2_0 C 0.2902535506 -0.0366226562 0.0630283638 C3 0.4659746000 2 H0_0 H 0.4373930668 -0.0421762770 0.1653285858 H 0.3325750000 0 C0_0 C 0.7907091791 0.0434930758 0.2513873225 C2 0.5043514000 1 H1_0 H 0.6951117498 0.3328563782 0.0841660698 H 0.0677642000 0 H2_0 H 0.7291011122 0.3495333514 0.1780550165 H 0.0677642000 0 H3_0 H 0.3190006935 0.3430145518 0.1373475689 H 0.0677642000 0 H8_0 H 0.8284589454 0.2168404121 0.2537700773 H 0.1201610000 0 C3_0 C 0.1552764681 -0.1175241928 0.0652780670 C3 -0.3694294000 2 C7_0 C 0.2764019253 0.0035765277 -0.0034698637 C3 -0.1393062000 2 N2_0 N 0.8880308551 -0.0067991478 0.2908028774 N -0.4826460000 1 N1_0 N 0.1605152037 -0.1660656751 0.1289449704 N 0.6580224000 2 C4_0 C 0.0094573355 -0.1530482904 0.0040699216 C3 -0.0094750000 2 C6_0 C 0.1359254260 -0.0329112875 -0.0633864739 C3 -0.1201610000 2 H7_0 H 0.3936979610 0.0632526359 -0.0086140990 H 0.1201610000 0 O0_0 O 0.3185702248 -0.1399036730 0.1834160180 O1 -0.3770620000 2 O1_0 O 0.0107598353 -0.2331144230 0.1291332474 O1 -0.3770620000 2 C5_0 C -0.0014895168 -0.1116527192 -0.0599660858 C3 -0.1201610000 2 H4_0 H -0.0933180517 -0.2141579248 0.0091292960 H 0.1201610000 0 H6_0 H 0.1380188957 -0.0003786175 -0.1139872647 H 0.1201610000 0 H5_0 H -0.1140066636 -0.1402983034 -0.1068537997 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 8.2531509510 _cell_length_b 12.2955153942 _cell_length_c 13.1857837035 _cell_angle_alpha 75.3670085432 _cell_angle_beta 94.2236988929 _cell_angle_gamma 109.3857328100 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2285322360 0.8357149827 0.5794363386 S2 -0.0456008000 3 C8_0 C 0.0274848191 0.7444768090 0.6286137247 C3 0.4517458000 2 C11_0 C 0.1941182987 0.9628426925 0.5943813847 C3 0.0995224000 2 N0_0 N -0.0403228455 0.6243515274 0.6391200745 N -0.5066723000 2 C9_0 C -0.0640085933 0.8127613640 0.6531219264 C3 -0.4854364000 2 C1_0 C 0.3345766858 1.0793892344 0.5671394481 C4 -0.1639421000 3 C10_0 C 0.0331422483 0.9365014101 0.6336820412 C3 -0.1193350000 2 C2_0 C 0.0359146583 0.5418425852 0.6351957276 C3 0.4659746000 2 H0_0 H -0.1720885128 0.5857731062 0.6495647244 H 0.3325750000 0 C0_0 C -0.2335319222 0.7611790710 0.6928923725 C2 0.5043514000 1 H1_0 H 0.4515629078 1.0778193080 0.6121283775 H 0.0677642000 0 H2_0 H 0.2931100130 1.1485931025 0.5848455935 H 0.0677642000 0 H3_0 H 0.3700362909 1.1069623263 0.4834925224 H 0.0677642000 0 H8_0 H -0.0159802741 1.0016556504 0.6514487345 H 0.1201610000 0 C3_0 C -0.0668414197 0.4227184325 0.6331271583 C3 -0.3694294000 2 C7_0 C 0.2158018970 0.5683263536 0.6331870362 C3 -0.1393062000 2 N2_0 N -0.3751372862 0.7157375830 0.7247439959 N -0.4826460000 1 N1_0 N -0.2508376767 0.3842893403 0.6342694271 N 0.6580224000 2 C4_0 C 0.0099558888 0.3377014143 0.6285645622 C3 -0.0094750000 2 C6_0 C 0.2890130926 0.4838800750 0.6270841723 C3 -0.1201610000 2 H7_0 H 0.3005892023 0.6554063753 0.6395607105 H 0.1201610000 0 O0_0 O -0.3334732556 0.2835679085 0.6223684666 O1 -0.3770620000 2 O1_0 O -0.3264850303 0.4544526744 0.6474153235 O1 -0.3770620000 2 C5_0 C 0.1865321367 0.3679946768 0.6242308564 C3 -0.1201610000 2 H4_0 H -0.0740480516 0.2478515617 0.6302740199 H 0.1201610000 0 H6_0 H 0.4282556283 0.5073081087 0.6267055530 H 0.1201610000 0 H5_0 H 0.2465228273 0.3022169204 0.6213498378 H 0.1201610000 0 H3_1 H 0.1252607328 0.6299447413 0.8516309290 H 0.0677642000 0 C1_1 C 0.0953098824 0.6851291179 0.8962412318 C4 -0.1639421000 3 C11_1 C 0.2364230345 0.8013314577 0.8822392630 C3 0.0995224000 2 H1_1 H -0.0282841761 0.6959630013 0.8686162594 H 0.0677642000 0 H2_1 H 0.0770890184 0.6352016855 0.9786623426 H 0.0677642000 0 S0_1 S 0.1972377600 0.9240004043 0.9043104651 S2 -0.0456008000 3 C10_1 C 0.4027614594 0.8305357347 0.8504737896 C3 -0.1193350000 2 C8_1 C 0.4038250831 1.0170822444 0.8687969349 C3 0.4517458000 2 C9_1 C 0.5002940029 0.9527452155 0.8425493148 C3 -0.4854364000 2 H8_1 H 0.4556768864 0.7688116667 0.8295111102 H 0.1201610000 0 N0_1 N 0.4706061537 1.1349862752 0.8688519867 N -0.5066723000 2 C0_1 C 0.6738698946 1.0047736022 0.8101372772 C2 0.5043514000 1 C2_1 C 0.3938546701 1.2148683331 0.8794964165 C3 0.4659746000 2 H0_1 H 0.6023079074 1.1745926417 0.8585963110 H 0.3325750000 0 N2_1 N 0.8180890448 1.0483357744 0.7829835182 N -0.4826460000 1 C3_1 C 0.4965719691 1.3328367443 0.8854930568 C3 -0.3694294000 2 C7_1 C 0.2140422018 1.1878839563 0.8840134081 C3 -0.1393062000 2 N1_1 N 0.6799108093 1.3731775804 0.8791685016 N 0.6580224000 2 C4_1 C 0.4203336851 1.4155486245 0.8975438929 C3 -0.0094750000 2 C6_1 C 0.1416165546 1.2707063689 0.8957610826 C3 -0.1201610000 2 H7_1 H 0.1282966743 1.1027972115 0.8734001248 H 0.1201610000 0 O0_1 O 0.7631320901 1.4738362899 0.8914032328 O1 -0.3770620000 2 O1_1 O 0.7558528004 1.3051976932 0.8612504847 O1 -0.3770620000 2 C5_1 C 0.2440570033 1.3847842744 0.9040008811 C3 -0.1201610000 2 H4_1 H 0.5047429420 1.5043143792 0.8992981917 H 0.1201610000 0 H6_1 H 0.0023034074 1.2473991346 0.8954673875 H 0.1201610000 0 H5_1 H 0.1854421073 1.4490073710 0.9132413521 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_728 _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 7.4996066938 _cell_length_b 20.9457589798 _cell_length_c 7.6883963420 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0630484468 0.1888159139 0.3902151182 S2 -0.0456008000 3 C8_0 C 0.1366970913 0.2072397956 0.5970666742 C3 0.4517458000 2 C11_0 C 0.0796893748 0.1070922708 0.4253181803 C3 0.0995224000 2 N0_0 N 0.1587786590 0.2669469342 0.6668897171 N -0.5066723000 2 C9_0 C 0.1742651380 0.1508612302 0.6893567037 C3 -0.4854364000 2 C1_0 C 0.0329306446 0.0614279396 0.2843732558 C4 -0.1639421000 3 C10_0 C 0.1407002954 0.0946475344 0.5893927858 C3 -0.1193350000 2 C2_0 C 0.1333432571 0.3267244195 0.5986108793 C3 0.4659746000 2 H0_0 H 0.2043824671 0.2694859302 0.7942471869 H 0.3325750000 0 C0_0 C 0.2454611290 0.1501445877 0.8588538869 C2 0.5043514000 1 H1_0 H 0.1228546133 0.0668007307 0.1723116413 H 0.0677642000 0 H2_0 H -0.1027310988 0.0691542005 0.2352193233 H 0.0677642000 0 H3_0 H 0.0439467349 0.0125701810 0.3346330224 H 0.0677642000 0 H8_0 H 0.1645291317 0.0466021802 0.6376282150 H 0.1201610000 0 C3_0 C 0.1664344889 0.3820050378 0.7036662806 C3 -0.3694294000 2 C7_0 C 0.0741216017 0.3379171366 0.4266661200 C3 -0.1393062000 2 N2_0 N 0.3086403304 0.1488197732 0.9982830281 N -0.4826460000 1 N1_0 N 0.2254962489 0.3781461431 0.8807616100 N 0.6580224000 2 C4_0 C 0.1417512019 0.4436772582 0.6358195678 C3 -0.0094750000 2 C6_0 C 0.0500817919 0.3990865697 0.3628366023 C3 -0.1201610000 2 H7_0 H 0.0467087739 0.2982670065 0.3396090464 H 0.1201610000 0 O0_0 O 0.2608897515 0.3243001378 0.9470226631 O1 -0.3770620000 2 O1_0 O 0.2409989997 0.4284968917 0.9664646005 O1 -0.3770620000 2 C5_0 C 0.0847720389 0.4527246483 0.4670954758 C3 -0.1201610000 2 H4_0 H 0.1702457839 0.4837908642 0.7207541204 H 0.1201610000 0 H6_0 H 0.0041677735 0.4042601810 0.2291588184 H 0.1201610000 0 H5_0 H 0.0662211435 0.5009207516 0.4173336253 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_729 _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 7.5199320304 _cell_length_b 15.0396912636 _cell_length_c 20.9718539297 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7448969161 0.3551407358 0.6629200411 S2 -0.0456008000 3 C8_0 C 0.6698491261 0.4607105321 0.6813172745 C3 0.4517458000 2 C11_0 C 0.7216253249 0.3722575096 0.5812603179 C3 0.0995224000 2 N0_0 N 0.6463266327 0.4971238221 0.7406462652 N -0.5066723000 2 C9_0 C 0.6279628240 0.5073360687 0.6252481854 C3 -0.4854364000 2 C1_0 C 0.7650828759 0.3003731037 0.5350248262 C4 -0.1639421000 3 C10_0 C 0.6587437176 0.4559035004 0.5691796622 C3 -0.1193350000 2 C2_0 C 0.6698769578 0.4637421788 0.8008361124 C3 0.4659746000 2 H0_0 H 0.5954766953 0.5613393523 0.7422989834 H 0.3325750000 0 C0_0 C 0.5536768727 0.5932703728 0.6257337621 C2 0.5043514000 1 H1_0 H 0.9065306660 0.2822369177 0.5369467060 H 0.0677642000 0 H2_0 H 0.7333028888 0.3224730069 0.4864906714 H 0.0677642000 0 H3_0 H 0.6882948399 0.2401114880 0.5457830170 H 0.0677642000 0 H8_0 H 0.6333198475 0.4805683207 0.5213197874 H 0.1201610000 0 C3_0 C 0.6184712691 0.5158354138 0.8551207672 C3 -0.3694294000 2 C7_0 C 0.7429923257 0.3789319045 0.8132915789 C3 -0.1393062000 2 N2_0 N 0.4881259341 0.6639719768 0.6268889356 N -0.4826460000 1 N1_0 N 0.5462844607 0.6037457936 0.8498057289 N 0.6580224000 2 C4_0 C 0.6376057182 0.4819709172 0.9171607498 C3 -0.0094750000 2 C6_0 C 0.7619724939 0.3472047209 0.8748532507 C3 -0.1201610000 2 H7_0 H 0.7860877961 0.3367019038 0.7741508505 H 0.1201610000 0 O0_0 O 0.5248160370 0.6380954067 0.7951817353 O1 -0.3770620000 2 O1_0 O 0.5063847647 0.6452211326 0.8993592891 O1 -0.3770620000 2 C5_0 C 0.7086924726 0.3986047327 0.9274028899 C3 -0.1201610000 2 H4_0 H 0.5952498099 0.5242018309 0.9563742527 H 0.1201610000 0 H6_0 H 0.8192742351 0.2814656332 0.8819766954 H 0.1201610000 0 H5_0 H 0.7231012801 0.3732866288 0.9757567404 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_730 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8518147526 _cell_length_b 7.4002610708 _cell_length_c 40.9916566710 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.6385315751 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0458655532 0.8094659307 -0.9111778442 S2 -0.0456008000 3 C8_0 C -0.0944776774 1.0234755256 -0.9008899777 C3 0.4517458000 2 C11_0 C -0.0825667944 0.8383474571 -0.9520108456 C3 0.0995224000 2 N0_0 N -0.0356574989 1.1040746201 -0.8708806969 N -0.5066723000 2 C9_0 C -0.2401204700 1.1123791498 -0.9283164598 C3 -0.4854364000 2 C1_0 C -0.0388663689 0.6904375391 -0.9761556699 C4 -0.1639421000 3 C10_0 C -0.2271428894 1.0054120253 -0.9572486894 C3 -0.1193350000 2 C2_0 C 0.0110095063 1.0223646506 -0.8408844027 C3 0.4659746000 2 H0_0 H 0.0227934975 1.2402713532 -0.8702260488 H 0.3325750000 0 C0_0 C -0.3938376475 1.2848647033 -0.9269945698 C2 0.5043514000 1 H1_0 H -0.1729673416 0.5671537804 -0.9687677190 H 0.0677642000 0 H2_0 H 0.2356343373 0.6545375438 -0.9783346083 H 0.0677642000 0 H3_0 H -0.1454864798 0.7326700373 -1.0002560840 H 0.0677642000 0 H8_0 H -0.3266774460 1.0518222357 -0.9810283027 H 0.1201610000 0 C3_0 C 0.1732726376 1.1162986221 -0.8137303998 C3 -0.3694294000 2 C7_0 C -0.1016495236 0.8438223621 -0.8353834457 C3 -0.1393062000 2 N2_0 N -0.5306991988 1.4260328719 -0.9260922508 N -0.4826460000 1 N1_0 N 0.3008584541 1.2976635534 -0.8164892618 N 0.6580224000 2 C4_0 C 0.2221103198 1.0308443294 -0.7832306806 C3 -0.0094750000 2 C6_0 C -0.0557415059 0.7630169952 -0.8050599220 C3 -0.1201610000 2 H7_0 H -0.2364109196 0.7699525652 -0.8551388637 H 0.1201610000 0 O0_0 O 0.2311956131 1.3864126268 -0.8423199305 O1 -0.3770620000 2 O1_0 O 0.4804991234 1.3638829165 -0.7933183600 O1 -0.3770620000 2 C5_0 C 0.1093201599 0.8559162638 -0.7787808773 C3 -0.1201610000 2 H4_0 H 0.3520028056 1.1059281630 -0.7634121184 H 0.1201610000 0 H6_0 H -0.1557397603 0.6267481256 -0.8018088244 H 0.1201610000 0 H5_0 H 0.1479369733 0.7925158169 -0.7549516415 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_731 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5850299640 _cell_length_b 10.8072281489 _cell_length_c 13.6400843510 _cell_angle_alpha 86.9238336976 _cell_angle_beta 88.8066016094 _cell_angle_gamma 106.0902780966 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7627918144 0.5043276546 0.0968991178 S2 -0.0456008000 3 C8_0 C 0.9381473242 0.4668392250 0.1302196444 C3 0.4517458000 2 C11_0 C 0.6537073098 0.3434262848 0.0919321855 C3 0.0995224000 2 N0_0 N 1.0856527726 0.5517276640 0.1454289101 N -0.5066723000 2 C9_0 C 0.9104174455 0.3322252994 0.1377054434 C3 -0.4854364000 2 C1_0 C 0.4777034821 0.3083365835 0.0714093126 C4 -0.1639421000 3 C10_0 C 0.7488044178 0.2641128585 0.1149062270 C3 -0.1193350000 2 C2_0 C 1.1335686865 0.6834103753 0.1479752497 C3 0.4659746000 2 H0_0 H 1.1831497683 0.5135198449 0.1542191470 H 0.3325750000 0 C0_0 C 1.0269308427 0.2717342127 0.1707014177 C2 0.5043514000 1 H1_0 H 0.4487731914 0.3748279728 0.0157377359 H 0.0677642000 0 H2_0 H 0.4035728001 0.3093512125 0.1378630307 H 0.0677642000 0 H3_0 H 0.4396772625 0.2109867597 0.0445216822 H 0.0677642000 0 H8_0 H 0.7051458265 0.1593324417 0.1190160727 H 0.1201610000 0 C3_0 C 1.3017909447 0.7505243371 0.1566031382 C3 -0.3694294000 2 C7_0 C 1.0237655431 0.7596980712 0.1428398015 C3 -0.1393062000 2 N2_0 N 1.1224743457 0.2212481372 0.2004587764 N -0.4826460000 1 N1_0 N 1.4265158072 0.6857653184 0.1614361057 N 0.6580224000 2 C4_0 C 1.3525330350 0.8854189407 0.1608158565 C3 -0.0094750000 2 C6_0 C 1.0768068048 0.8925130794 0.1462802748 C3 -0.1201610000 2 H7_0 H 0.8942397848 0.7143407186 0.1388811351 H 0.1201610000 0 O0_0 O 1.3875831971 0.5633344243 0.1608181891 O1 -0.3770620000 2 O1_0 O 1.5709648410 0.7497448705 0.1654167584 O1 -0.3770620000 2 C5_0 C 1.2416129707 0.9565844460 0.1559287031 C3 -0.1201610000 2 H4_0 H 1.4807241778 0.9307242654 0.1707222525 H 0.1201610000 0 H6_0 H 0.9880400031 0.9477189253 0.1434602860 H 0.1201610000 0 H5_0 H 1.2790859061 1.0604688010 0.1622684871 H 0.1201610000 0 C7_1 C 0.7647014471 0.4726346991 0.3709969368 C3 -0.1393062000 2 C2_1 C 0.6517025272 0.5458440571 0.3767673709 C3 0.4659746000 2 C6_1 C 0.7149040635 0.3416727876 0.3579226403 C3 -0.1201610000 2 H7_1 H 0.8939391622 0.5196641147 0.3742838570 H 0.1201610000 0 N0_1 N 0.6971740554 0.6767930400 0.3848619719 N -0.5066723000 2 C3_1 C 0.4834343194 0.4763107117 0.3725601396 C3 -0.3694294000 2 C5_1 C 0.5501595278 0.2759397133 0.3500297927 C3 -0.1201610000 2 H6_1 H 0.8063025680 0.2894607673 0.3518635375 H 0.1201610000 0 C8_1 C 0.8475286997 0.7631696020 0.3905341572 C3 0.4517458000 2 H0_1 H 0.5983063223 0.7137975016 0.3807978593 H 0.3325750000 0 N1_1 N 0.3552864072 0.5374072370 0.3794155840 N 0.6580224000 2 C4_1 C 0.4359309027 0.3432661381 0.3585877706 C3 -0.0094750000 2 H5_1 H 0.5150556515 0.1740277460 0.3356453963 H 0.1201610000 0 S0_1 S 1.0217389744 0.7281695978 0.4297773729 S2 -0.0456008000 3 C9_1 C 0.8790570387 0.8965683551 0.3691972555 C3 -0.4854364000 2 O0_1 O 0.2114054060 0.4704072147 0.3814068548 O1 -0.3770620000 2 O1_1 O 0.3911291796 0.6591450925 0.3833641629 O1 -0.3770620000 2 H4_1 H 0.3071780198 0.2969582104 0.3519583882 H 0.1201610000 0 C11_1 C 1.1357455167 0.8885998931 0.4176290168 C3 0.0995224000 2 C0_1 C 0.7650749016 0.9567684703 0.3315577205 C2 0.5043514000 1 C10_1 C 1.0429957487 0.9659730917 0.3856048894 C3 -0.1193350000 2 C1_1 C 1.3120733092 0.9261142063 0.4374547436 C4 -0.1639421000 3 N2_1 N 0.6739960618 1.0102710370 0.2996226658 N -0.4826460000 1 H8_1 H 1.0893274692 1.0698414112 0.3710413576 H 0.1201610000 0 H1_1 H 1.3853580234 0.9152246087 0.3731273902 H 0.0677642000 0 H2_1 H 1.3409206691 0.8680056696 0.4991197829 H 0.0677642000 0 H3_1 H 1.3504514542 1.0276248064 0.4553189861 H 0.0677642000 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 7.9242244476 _cell_length_b 25.4001513500 _cell_length_c 13.7297452493 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.1843640242 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1257549814 0.4750819786 0.8864139517 S2 -0.0456008000 3 C8_0 C 0.0016197524 0.4223748312 0.9001936289 C3 0.4517458000 2 C11_0 C -0.0084589076 0.4741718933 0.7416001345 C3 0.0995224000 2 N0_0 N 0.0339010023 0.3988805268 0.9975422568 N -0.5066723000 2 C9_0 C -0.1415050632 0.4051526054 0.7947469693 C3 -0.4854364000 2 C1_0 C 0.0357234798 0.5120378558 0.6740421206 C4 -0.1639421000 3 C10_0 C -0.1453199517 0.4353331834 0.7059573215 C3 -0.1193350000 2 C2_0 C 0.1575600479 0.4108726479 1.1068805741 C3 0.4659746000 2 H0_0 H -0.0510417165 0.3665111181 0.9904872421 H 0.3325750000 0 C0_0 C -0.2616726222 0.3617956346 0.7814035926 C2 0.5043514000 1 H1_0 H -0.0857499228 0.5133605204 0.5885912051 H 0.0677642000 0 H2_0 H 0.1661450597 0.5004755855 0.6702410204 H 0.0677642000 0 H3_0 H 0.0601467993 0.5519863148 0.7088926317 H 0.0677642000 0 H8_0 H -0.2482824828 0.4280804703 0.6186883493 H 0.1201610000 0 C3_0 C 0.1487144581 0.3818065217 1.1939370987 C3 -0.3694294000 2 C7_0 C 0.2945543188 0.4521052903 1.1407812190 C3 -0.1393062000 2 N2_0 N -0.3574164437 0.3251394451 0.7733305799 N -0.4826460000 1 N1_0 N 0.0101333664 0.3409449085 1.1712639228 N 0.6580224000 2 C4_0 C 0.2727045388 0.3939935984 1.3068950152 C3 -0.0094750000 2 C6_0 C 0.4133345287 0.4636985613 1.2522877577 C3 -0.1201610000 2 H7_0 H 0.3076380867 0.4762425487 1.0794462897 H 0.1201610000 0 O0_0 O -0.0907748112 0.3241429846 1.0723130148 O1 -0.3770620000 2 O1_0 O -0.0097095551 0.3225596592 1.2495569931 O1 -0.3770620000 2 C5_0 C 0.4046372835 0.4345238870 1.3366397003 C3 -0.1201610000 2 H4_0 H 0.2593929796 0.3708811016 1.3694444097 H 0.1201610000 0 H6_0 H 0.5122999932 0.4968802014 1.2747396965 H 0.1201610000 0 H5_0 H 0.4964511567 0.4445915833 1.4241011177 H 0.1201610000 0 O1_1 O 0.3324483633 0.5850479792 0.9169537645 O1 -0.3770620000 2 N1_1 N 0.4444043804 0.6034859828 1.0110067178 N 0.6580224000 2 O0_1 O 0.4667283636 0.5814526780 1.0992713988 O1 -0.3770620000 2 C3_1 C 0.5515411677 0.6503836270 1.0189362128 C3 -0.3694294000 2 C2_1 C 0.6996013033 0.6708953868 1.1232282513 C3 0.4659746000 2 C4_1 C 0.5049573626 0.6756799572 0.9177562929 C3 -0.0094750000 2 N0_1 N 0.7402209087 0.6472446831 1.2220425540 N -0.5066723000 2 C7_1 C 0.7985950178 0.7160346548 1.1174549910 C3 -0.1393062000 2 C5_1 C 0.6026556608 0.7203228778 0.9156663963 C3 -0.1201610000 2 H4_1 H 0.3873784356 0.6592798905 0.8418261716 H 0.1201610000 0 C8_1 C 0.8804611879 0.6572710451 1.3294629994 C3 0.4517458000 2 H0_1 H 0.6436873853 0.6173067142 1.2100839234 H 0.3325750000 0 C6_1 C 0.7518367871 0.7398943669 1.0167731308 C3 -0.1201610000 2 H7_1 H 0.9111478030 0.7341160001 1.1930049239 H 0.1201610000 0 H5_1 H 0.5614758510 0.7407886522 0.8375709546 H 0.1201610000 0 S0_1 S 1.0752394897 0.6991665894 1.3708155639 S2 -0.0456008000 3 C9_1 C 0.8922536208 0.6313950818 1.4231518455 C3 -0.4854364000 2 H6_1 H 0.8318512370 0.7749649202 1.0176015608 H 0.1201610000 0 C11_1 C 1.1749379614 0.6818388403 1.5103139679 C3 0.0995224000 2 C0_1 C 0.7535950558 0.5952558024 1.4179613473 C2 0.5043514000 1 C10_1 C 1.0616433689 0.6454798366 1.5247805558 C3 -0.1193350000 2 C1_1 C 1.3567913034 0.7075589148 1.5951010579 C4 -0.1639421000 3 N2_1 N 0.6407543227 0.5649337279 1.4164633902 N -0.4826460000 1 H8_1 H 1.0942065818 0.6297603548 1.6058080493 H 0.1201610000 0 H1_1 H 1.3307082839 0.7475916777 1.6154147012 H 0.0677642000 0 H2_1 H 1.4207624862 0.6841509931 1.6720063285 H 0.0677642000 0 H3_1 H 1.4639730077 0.7105388105 1.5664789706 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_733 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5713447284 _cell_length_b 21.7788339594 _cell_length_c 7.3574541785 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.8312267659 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8622809830 0.7982738382 -0.9927096728 S2 -0.0456008000 3 C8_0 C -0.6501534937 0.7781481164 -1.1739820099 C3 0.4517458000 2 C11_0 C -0.8170174490 0.8764516080 -1.0308717004 C3 0.0995224000 2 N0_0 N -0.5819729369 0.7201126724 -1.2308053433 N -0.5066723000 2 C9_0 C -0.5483800088 0.8310773578 -1.2616111151 C3 -0.4854364000 2 C1_0 C -0.9566281242 0.9228685563 -0.9148950065 C4 -0.1639421000 3 C10_0 C -0.6458044441 0.8862519946 -1.1781091022 C3 -0.1193350000 2 C2_0 C -0.6554650818 0.6631752958 -1.1674692875 C3 0.4659746000 2 H0_0 H -0.4513319351 0.7169645646 -1.3451809954 H 0.3325750000 0 C0_0 C -0.3709794063 0.8284061385 -1.4174324374 C2 0.5043514000 1 H1_0 H -1.0519704527 0.9263201803 -0.9749962752 H 0.0677642000 0 H2_0 H -0.8945055062 0.9679144189 -0.9297118959 H 0.0677642000 0 H3_0 H -1.0316855213 0.9107378679 -0.7511695439 H 0.0677642000 0 H8_0 H -0.5902770697 0.9318095598 -1.2284312674 H 0.1201610000 0 C3_0 C -0.5546062784 0.6091777691 -1.2654532850 C3 -0.3694294000 2 C7_0 C -0.8300559758 0.6537859544 -1.0083337063 C3 -0.1393062000 2 N2_0 N -0.2243655498 0.8248711526 -1.5488006547 N -0.4826460000 1 N1_0 N -0.3800324265 0.6117823722 -1.4362297696 N 0.6580224000 2 C4_0 C -0.6275877604 0.5503553525 -1.2013233244 C3 -0.0094750000 2 C6_0 C -0.8983681684 0.5954711661 -0.9460306383 C3 -0.1201610000 2 H7_0 H -0.9146626403 0.6927127758 -0.9305410711 H 0.1201610000 0 O0_0 O -0.3075846431 0.5630567257 -1.5280621871 O1 -0.3770620000 2 O1_0 O -0.3012896204 0.6628920211 -1.4929348109 O1 -0.3770620000 2 C5_0 C -0.7967153292 0.5430717010 -1.0413048042 C3 -0.1201610000 2 H4_0 H -0.5475025129 0.5111717421 -1.2849483253 H 0.1201610000 0 H6_0 H -1.0334646652 0.5908791774 -0.8212800635 H 0.1201610000 0 H5_0 H -0.8509189569 0.4972135230 -0.9923075748 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_734 _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 3.8680610031 _cell_length_b 8.3390284922 _cell_length_c 36.8000342867 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8550126700 0.5985694289 0.1143349308 S2 -0.0456008000 3 C8_0 C 0.7251782003 0.4069042750 0.1030572604 C3 0.4517458000 2 C11_0 C 0.9732999465 0.6437081159 0.0699484210 C3 0.0995224000 2 N0_0 N 0.6132445814 0.2885654556 0.1263934561 N -0.5066723000 2 C9_0 C 0.7712768373 0.3807969688 0.0657469809 C3 -0.4854364000 2 C1_0 C 1.1108344280 0.8053388069 0.0606985511 C4 -0.1639421000 3 C10_0 C 0.9144137003 0.5158854346 0.0474118943 C3 -0.1193350000 2 C2_0 C 0.4870053264 0.2955112915 0.1609975721 C3 0.4659746000 2 H0_0 H 0.6226436562 0.1717822815 0.1168948160 H 0.3325750000 0 C0_0 C 0.6724302606 0.2363260777 0.0488311984 C2 0.5043514000 1 H1_0 H 0.9025655913 0.8929634079 0.0562326123 H 0.0677642000 0 H2_0 H 1.2617759711 0.7983819476 0.0355265091 H 0.0677642000 0 H3_0 H 1.2792301631 0.8531938314 0.0820966155 H 0.0677642000 0 H8_0 H 0.9710665680 0.5149118331 0.0184253821 H 0.1201610000 0 C3_0 C 0.4003294623 0.1513505302 0.1803799529 C3 -0.3694294000 2 C7_0 C 0.4296888999 0.4422645033 0.1794317359 C3 -0.1393062000 2 N2_0 N 0.5826356831 0.1154495772 0.0357289880 N -0.4826460000 1 N1_0 N 0.4443719800 -0.0055675576 0.1651520925 N 0.6580224000 2 C4_0 C 0.2697632129 0.1588550041 0.2160180708 C3 -0.0094750000 2 C6_0 C 0.2996699262 0.4459513174 0.2143619802 C3 -0.1201610000 2 H7_0 H 0.4813270512 0.5554725794 0.1657902432 H 0.1201610000 0 O0_0 O 0.5677702095 -0.0185651723 0.1333150621 O1 -0.3770620000 2 O1_0 O 0.3635704689 -0.1262625731 0.1833906829 O1 -0.3770620000 2 C5_0 C 0.2211814631 0.3039314887 0.2333047491 C3 -0.1201610000 2 H4_0 H 0.2127351733 0.0457110062 0.2293838505 H 0.1201610000 0 H6_0 H 0.2588513088 0.5624644034 0.2270698436 H 0.1201610000 0 H5_0 H 0.1245250126 0.3078961527 0.2611066422 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_735 _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 15.2145545754 _cell_length_b 7.1810008373 _cell_length_c 22.1982377181 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2044291373 0.5908506422 0.3696066507 S2 -0.0456008000 3 C8_0 C -0.3156452690 0.6047804414 0.3834926794 C3 0.4517458000 2 C11_0 C -0.2197740805 0.5417817259 0.2936375481 C3 0.0995224000 2 N0_0 N -0.3554217703 0.6443843443 0.4371999802 N -0.5066723000 2 C9_0 C -0.3631560017 0.5716546090 0.3301977714 C3 -0.4854364000 2 C1_0 C -0.1414102070 0.5194026445 0.2537982995 C4 -0.1639421000 3 C10_0 C -0.3073859542 0.5359737972 0.2796494868 C3 -0.1193350000 2 C2_0 C -0.3232552428 0.6854815965 0.4932526808 C3 0.4659746000 2 H0_0 H -0.4236831017 0.6496377577 0.4370006669 H 0.3325750000 0 C0_0 C -0.4556985923 0.5808865005 0.3285575684 C2 0.5043514000 1 H1_0 H -0.0934634051 0.4204406238 0.2723458588 H 0.0677642000 0 H2_0 H -0.1070860181 0.6529406015 0.2471966847 H 0.0677642000 0 H3_0 H -0.1616759245 0.4667992584 0.2095530251 H 0.0677642000 0 H8_0 H -0.3332419420 0.5113654756 0.2346002503 H 0.1201610000 0 C3_0 C -0.3833446077 0.7235549429 0.5416450173 C3 -0.3694294000 2 C7_0 C -0.2326572539 0.6934913985 0.5072423915 C3 -0.1393062000 2 N2_0 N -0.5325413342 0.5932884060 0.3289107307 N -0.4826460000 1 N1_0 N -0.4763621864 0.7325860139 0.5331545686 N 0.6580224000 2 C4_0 C -0.3526386960 0.7578414867 0.6003210399 C3 -0.0094750000 2 C6_0 C -0.2039769514 0.7295339785 0.5652805214 C3 -0.1201610000 2 H7_0 H -0.1833027654 0.6733408854 0.4723535035 H 0.1201610000 0 O0_0 O -0.5251289555 0.7715715874 0.5764587811 O1 -0.3770620000 2 O1_0 O -0.5083052118 0.7017648486 0.4811595941 O1 -0.3770620000 2 C5_0 C -0.2637724465 0.7598149081 0.6124376711 C3 -0.1201610000 2 H4_0 H -0.4015384737 0.7826306858 0.6350676661 H 0.1201610000 0 H6_0 H -0.1336058741 0.7361516607 0.5737628148 H 0.1201610000 0 H5_0 H -0.2398473987 0.7876059017 0.6577686576 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_736 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.8475382714 _cell_length_b 3.8751134868 _cell_length_c 14.9827763445 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.5467762324 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4075430315 0.6914612510 -0.8958509585 S2 -0.0456008000 3 C8_0 C -0.3973218764 0.8168292305 -1.0031086635 C3 0.4517458000 2 C11_0 C -0.4476031356 0.8372428426 -0.9057491840 C3 0.0995224000 2 N0_0 N -0.3679369892 0.7725372693 -1.0463322346 N -0.5066723000 2 C9_0 C -0.4242463448 0.9739315738 -1.0443460837 C3 -0.4854364000 2 C1_0 C -0.4714243556 0.7949618671 -0.8306398069 C4 -0.1639421000 3 C10_0 C -0.4524955537 0.9828088398 -0.9877625130 C3 -0.1193350000 2 C2_0 C -0.3388930510 0.6300771277 -1.0198466676 C3 0.4659746000 2 H0_0 H -0.3665648903 0.8567926685 -1.1120272567 H 0.3325750000 0 C0_0 C -0.4227952752 1.1088312214 -1.1314600315 C2 0.5043514000 1 H1_0 H -0.4756950276 0.5215418091 -0.8151941386 H 0.0677642000 0 H2_0 H -0.4949454020 0.9124515337 -0.8484671742 H 0.0677642000 0 H3_0 H -0.4623877141 0.9181831652 -0.7695539819 H 0.0677642000 0 H8_0 H -0.4754103215 1.1018856480 -1.0076248555 H 0.1201610000 0 C3_0 C -0.3119875040 0.6077977019 -1.0817458056 C3 -0.3694294000 2 C7_0 C -0.3335051489 0.5002852797 -0.9330759513 C3 -0.1393062000 2 N2_0 N -0.4211100571 1.2230439274 -1.2037874593 N -0.4826460000 1 N1_0 N -0.3136780477 0.7326360551 -1.1717673561 N 0.6580224000 2 C4_0 C -0.2819472348 0.4651015483 -1.0555932768 C3 -0.0094750000 2 C6_0 C -0.3038185714 0.3557616358 -0.9092932001 C3 -0.1201610000 2 H7_0 H -0.3526125400 0.5162436320 -0.8823246655 H 0.1201610000 0 O0_0 O -0.2896593099 0.6923881727 -1.2226728788 O1 -0.3770620000 2 O1_0 O -0.3394071790 0.8843741098 -1.1978715137 O1 -0.3770620000 2 C5_0 C -0.2776593693 0.3375180946 -0.9704979184 C3 -0.1201610000 2 H4_0 H -0.2622212780 0.4629254058 -1.1045996761 H 0.1201610000 0 H6_0 H -0.3010115514 0.2589252605 -0.8415459141 H 0.1201610000 0 H5_0 H -0.2542406158 0.2257756460 -0.9519625280 H 0.1201610000 0 H5_1 H -0.2409137598 0.2313148298 -0.7857283478 H 0.1201610000 0 C5_1 C -0.2173300665 0.3396543325 -0.7674156131 C3 -0.1201610000 2 C4_1 C -0.2128693437 0.4696381187 -0.6826289828 C3 -0.0094750000 2 C6_1 C -0.1911264718 0.3510998587 -0.8285855860 C3 -0.1201610000 2 C3_1 C -0.1826219666 0.6080564615 -0.6567298762 C3 -0.3694294000 2 H4_1 H -0.2326083261 0.4727526921 -0.6336641673 H 0.1201610000 0 C7_1 C -0.1612265817 0.4912811456 -0.8050554377 C3 -0.1393062000 2 H6_1 H -0.1940554974 0.2521845116 -0.8960976691 H 0.1201610000 0 N1_1 N -0.1807745590 0.7358238886 -0.5669918705 N 0.6580224000 2 C2_1 C -0.1556607818 0.6233439945 -0.7185934220 C3 0.4659746000 2 H7_1 H -0.1420617023 0.5015572648 -0.8557385938 H 0.1201610000 0 O0_1 O -0.2048845525 0.7017465361 -0.5160979035 O1 -0.3770620000 2 O1_1 O -0.1548151104 0.8837679585 -0.5411617738 O1 -0.3770620000 2 N0_1 N -0.1263813176 0.7610975199 -0.6923428307 N -0.5066723000 2 C8_1 C -0.0969471602 0.7994637509 -0.7357055686 C3 0.4517458000 2 H0_1 H -0.1275905733 0.8467054720 -0.6267498762 H 0.3325750000 0 S0_1 S -0.0871881495 0.6768141073 -0.8434948747 S2 -0.0456008000 3 C9_1 C -0.0696511487 0.9491880741 -0.6943992292 C3 -0.4854364000 2 C11_1 C -0.0469107936 0.8157200625 -0.8338825355 C3 0.0995224000 2 C0_1 C -0.0710452324 1.0876809848 -0.6076568399 C2 0.5043514000 1 C10_1 C -0.0414672632 0.9538800174 -0.7512886621 C3 -0.1193350000 2 C1_1 C -0.0234516804 0.7814622128 -0.9100228989 C4 -0.1639421000 3 N2_1 N -0.0728771402 1.2076373088 -0.5359752819 N -0.4826460000 1 H8_1 H -0.0180528926 1.0617194620 -0.7314652415 H 0.1201610000 0 H1_1 H -0.0001712445 0.9056713658 -0.8929067105 H 0.0677642000 0 H2_1 H -0.0185526383 0.5102090160 -0.9266352253 H 0.0677642000 0 H3_1 H -0.0331840897 0.9048979743 -0.9702138182 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_737 _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 15.1163002397 _cell_length_b 3.8848219955 _cell_length_c 41.0682970081 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6422035895 0.1929278300 0.8726194911 S2 -0.0456008000 3 C8_0 C -0.7480650290 0.3234037661 0.8626320230 C3 0.4517458000 2 C11_0 C -0.6527446021 0.3317107701 0.9126595127 C3 0.0995224000 2 N0_0 N -0.7909838744 0.2771719718 0.8335535730 N -0.5066723000 2 C9_0 C -0.7891366488 0.4778423961 0.8896024780 C3 -0.4854364000 2 C1_0 C -0.5794861485 0.2830406799 0.9365262298 C4 -0.1639421000 3 C10_0 C -0.7337308754 0.4793043690 0.9177265152 C3 -0.1193350000 2 C2_0 C -0.7642966931 0.1313566733 0.8048061152 C3 0.4659746000 2 H0_0 H -0.8572734025 0.3459497733 0.8327584868 H 0.3325750000 0 C0_0 C -0.8755371117 0.6125966717 0.8885681958 C2 0.5043514000 1 H1_0 H -0.6006996502 0.3791026522 0.9604283428 H 0.0677642000 0 H2_0 H -0.5194657855 0.4206971848 0.9288158662 H 0.0677642000 0 H3_0 H -0.5615882185 0.0103744828 0.9390859315 H 0.0677642000 0 H8_0 H -0.7538954769 0.5896744176 0.9408810032 H 0.1201610000 0 C3_0 C -0.8271614328 0.0750583461 0.7791563013 C3 -0.3694294000 2 C7_0 C -0.6760824258 0.0306785504 0.7986331881 C3 -0.1393062000 2 N2_0 N -0.9472606299 0.7266395907 0.8874170262 N -0.4826460000 1 N1_0 N -0.9180228490 0.1777063944 0.7815432727 N 0.6580224000 2 C4_0 C -0.8011844910 -0.0813392247 0.7498030052 C3 -0.0094750000 2 C6_0 C -0.6519937832 -0.1221668413 0.7695105455 C3 -0.1201610000 2 H7_0 H -0.6244168352 0.0808310302 0.8164330864 H 0.1201610000 0 O0_0 O -0.9443840450 0.3386330256 0.8066009200 O1 -0.3770620000 2 O1_0 O -0.9695161532 0.1101824302 0.7586672786 O1 -0.3770620000 2 C5_0 C -0.7146504397 -0.1814080612 0.7448879246 C3 -0.1201610000 2 H4_0 H -0.8509572364 -0.1197461270 0.7310583094 H 0.1201610000 0 H6_0 H -0.5830416797 -0.1940776857 0.7659040458 H 0.1201610000 0 H5_0 H -0.6959994209 -0.3007201054 0.7219377801 H 0.1201610000 0 H2_1 H -0.8224508604 0.0998295255 0.9732464285 H 0.0677642000 0 C1_1 C -0.8016993611 0.1913691050 0.9973603868 C4 -0.1639421000 3 C11_1 C -0.8761551186 0.1510749770 1.0208059888 C3 0.0995224000 2 H1_1 H -0.7430707358 0.0464869607 1.0053048629 H 0.0677642000 0 H3_1 H -0.7815401193 0.4620186623 0.9952348548 H 0.0677642000 0 S0_1 S -0.8658585614 0.2916687615 1.0607928265 S2 -0.0456008000 3 C10_1 C -0.9579209441 0.0115882826 1.0154109721 C3 -0.1193350000 2 C8_1 C -0.9726824467 0.1716914917 1.0704391851 C3 0.4517458000 2 C9_1 C -1.0139501758 0.0195778929 1.0433747183 C3 -0.4854364000 2 H8_1 H -0.9780315519 -0.0974705653 0.9921694437 H 0.1201610000 0 N0_1 N -1.0160132127 0.2217796272 1.0993748338 N -0.5066723000 2 C0_1 C -1.1010346587 -0.1075488351 1.0444877278 C2 0.5043514000 1 C2_1 C -0.9895340707 0.3684318983 1.1281139458 C3 0.4659746000 2 H0_1 H -1.0824084158 0.1542741232 1.1000893944 H 0.3325750000 0 N2_1 N -1.1734295869 -0.2143513584 1.0460570187 N -0.4826460000 1 C3_1 C -1.0525885169 0.4248863512 1.1537010318 C3 -0.3694294000 2 C7_1 C -0.9014144390 0.4699641599 1.1343454349 C3 -0.1393062000 2 N1_1 N -1.1434213861 0.3218629673 1.1512543067 N 0.6580224000 2 C4_1 C -1.0268378498 0.5815605503 1.1830676260 C3 -0.0094750000 2 C6_1 C -0.8775604478 0.6231963650 1.1634771165 C3 -0.1201610000 2 H7_1 H -0.8496263821 0.4208928969 1.1165704643 H 0.1201610000 0 O0_1 O -1.1696961077 0.1619540370 1.1261247999 O1 -0.3770620000 2 O1_1 O -1.1949726053 0.3880732308 1.1741484100 O1 -0.3770620000 2 C5_1 C -0.9403653589 0.6820349734 1.1880546552 C3 -0.1201610000 2 H4_1 H -1.0767455434 0.6199011899 1.2017646903 H 0.1201610000 0 H6_1 H -0.8086746857 0.6959118057 1.1671161674 H 0.1201610000 0 H5_1 H -0.9219002128 0.8015349010 1.2110158495 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_738 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 41.6302501908 _cell_length_b 3.8873511461 _cell_length_c 15.1181554264 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.4605661737 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6556333325 0.7920416062 -0.5730076139 S2 -0.0456008000 3 C8_0 C -0.6459973768 0.6715138580 -0.6754206557 C3 0.4517458000 2 C11_0 C -0.6956266975 0.6514623791 -0.6013150185 C3 0.0995224000 2 N0_0 N -0.6170706214 0.7214961847 -0.7057289442 N -0.5066723000 2 C9_0 C -0.6730685525 0.5192365778 -0.7288506934 C3 -0.4854364000 2 C1_0 C -0.7190762653 0.6923199599 -0.5375014845 C4 -0.1639421000 3 C10_0 C -0.7010258917 0.5114927598 -0.6854484604 C3 -0.1193350000 2 C2_0 C -0.5883257816 0.8682965080 -0.6663566001 C3 0.4659746000 2 H0_0 H -0.6163819960 0.6539368742 -0.7718010926 H 0.3325750000 0 C0_0 C -0.6719684806 0.3917928257 -0.8153907346 C2 0.5043514000 1 H1_0 H -0.7111107550 0.5483608284 -0.4751591527 H 0.0677642000 0 H2_0 H -0.7431823623 0.6002255281 -0.5690753849 H 0.0677642000 0 H3_0 H -0.7212363194 0.9630266069 -0.5185522240 H 0.0677642000 0 H8_0 H -0.7242698822 0.4023305252 -0.7160142765 H 0.1201610000 0 C3_0 C -0.5627716559 0.9249251612 -0.7179362730 C3 -0.3694294000 2 C7_0 C -0.5820544673 0.9697496191 -0.5754272076 C3 -0.1393062000 2 N2_0 N -0.6704074393 0.2847450682 -0.8870406880 N -0.4826460000 1 N1_0 N -0.5652534113 0.8218349455 -0.8098649451 N 0.6580224000 2 C4_0 C -0.5334027270 1.0818166347 -0.6790115331 C3 -0.0094750000 2 C6_0 C -0.5529214483 1.1231407936 -0.5385000013 C3 -0.1201610000 2 H7_0 H -0.5997988980 0.9204171270 -0.5316108092 H 0.1201610000 0 O0_0 O -0.5423743936 0.8878319102 -0.8511157211 O1 -0.3770620000 2 O1_0 O -0.5903959255 0.6620238645 -0.8474289771 O1 -0.3770620000 2 C5_0 C -0.5283803712 1.1822690999 -0.5902925415 C3 -0.1201610000 2 H4_0 H -0.5147318505 1.1203426106 -0.7205303916 H 0.1201610000 0 H6_0 H -0.5492523100 1.1957469720 -0.4679670554 H 0.1201610000 0 H5_0 H -0.5054194226 1.3019531599 -0.5615195943 H 0.1201610000 0 H1_1 H -0.7561006753 0.6254914731 -0.8521283045 H 0.0677642000 0 C1_1 C -0.7800594455 0.7199928571 -0.8417674634 C4 -0.1639421000 3 C11_1 C -0.8038863713 0.6701772092 -0.9258479590 C3 0.0995224000 2 H2_1 H -0.7877062756 0.5817790041 -0.7852522108 H 0.0677642000 0 H3_1 H -0.7776536391 0.9925660142 -0.8227160169 H 0.0677642000 0 S0_1 S -0.8439541841 0.8083572250 -0.9336632051 S2 -0.0456008000 3 C10_1 C -0.7987624083 0.5219469758 -1.0043899945 C3 -0.1193350000 2 C8_1 C -0.8538737346 0.6769262528 -1.0439710738 C3 0.4517458000 2 C9_1 C -0.8268618300 0.5225525684 -1.0726146142 C3 -0.4854364000 2 H8_1 H -0.7755800943 0.4117939955 -1.0139038481 H 0.1201610000 0 N0_1 N -0.8829290163 0.7226275214 -1.1002016074 N -0.5066723000 2 C0_1 C -0.8278504105 0.3870010700 -1.1593645695 C2 0.5043514000 1 C2_1 C -0.9116966308 0.8684902488 -1.0867498911 C3 0.4659746000 2 H0_1 H -0.8836649166 0.6537924067 -1.1668147333 H 0.3325750000 0 N2_1 N -0.8289772658 0.2722665542 -1.2315120051 N -0.4826460000 1 C3_1 C -0.9372847196 0.9249464001 -1.1613698787 C3 -0.3694294000 2 C7_1 C -0.9179479403 0.9690316932 -1.0014130480 C3 -0.1393062000 2 N1_1 N -0.9348276911 0.8221684482 -1.2510777003 N 0.6580224000 2 C4_1 C -0.9666478507 1.0816121832 -1.1488946698 C3 -0.0094750000 2 C6_1 C -0.9470788693 1.1220972099 -0.9907190860 C3 -0.1201610000 2 H7_1 H -0.9002071766 0.9185043732 -0.9415933853 H 0.1201610000 0 O0_1 O -0.9097529647 0.6611770115 -1.2659036447 O1 -0.3770620000 2 O1_1 O -0.9576619302 0.8896015053 -1.3130401490 O1 -0.3770620000 2 C5_1 C -0.9716335108 1.1817149391 -1.0646624597 C3 -0.1201610000 2 H4_1 H -0.9853441811 1.1202058154 -1.2072524642 H 0.1201610000 0 H6_1 H -0.9507458150 1.1938531428 -0.9234494115 H 0.1201610000 0 H5_1 H -0.9945889799 1.3012598577 -1.0565649775 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_739 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3051555679 _cell_length_b 8.1260265445 _cell_length_c 20.1418002116 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.7287568205 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2927633407 0.0290002882 -0.5734113214 S2 -0.0456008000 3 C8_0 C -0.2832341969 -0.1762122483 -0.5511908093 C3 0.4517458000 2 C11_0 C -0.3488215011 -0.0172411503 -0.6533537713 C3 0.0995224000 2 N0_0 N -0.2348726262 -0.2392392278 -0.4922065645 N -0.5066723000 2 C9_0 C -0.3273780590 -0.2765523752 -0.6041531216 C3 -0.4854364000 2 C1_0 C -0.3786936714 0.1147492574 -0.7024903081 C4 -0.1639421000 3 C10_0 C -0.3626848802 -0.1836259202 -0.6617156883 C3 -0.1193350000 2 C2_0 C -0.1975851318 -0.1660784016 -0.4338453326 C3 0.4659746000 2 H0_0 H -0.2235547665 -0.3662550199 -0.4893362407 H 0.3325750000 0 C0_0 C -0.3380516143 -0.4492134476 -0.5996674001 C2 0.5043514000 1 H1_0 H -0.4120154739 0.0576857502 -0.7492401237 H 0.0677642000 0 H2_0 H -0.2555486391 0.1910479706 -0.7133481598 H 0.0677642000 0 H3_0 H -0.4909877209 0.1974032819 -0.6841076504 H 0.0677642000 0 H8_0 H -0.3988861595 -0.2398067262 -0.7076892175 H 0.1201610000 0 C3_0 C -0.1499416375 -0.2653099845 -0.3789335164 C3 -0.3694294000 2 C7_0 C -0.2035206283 0.0061305254 -0.4234732482 C3 -0.1393062000 2 N2_0 N -0.3485441725 -0.5927274487 -0.5951423252 N -0.4826460000 1 N1_0 N -0.1346114511 -0.4408841841 -0.3825748049 N 0.6580224000 2 C4_0 C -0.1165938240 -0.1922222091 -0.3179115143 C3 -0.0094750000 2 C6_0 C -0.1694034532 0.0753233418 -0.3630703032 C3 -0.1201610000 2 H7_0 H -0.2372164215 0.0880560063 -0.4632455131 H 0.1201610000 0 O0_0 O -0.1635862572 -0.5147331345 -0.4360297912 O1 -0.3770620000 2 O1_0 O -0.0927017011 -0.5189128692 -0.3326526380 O1 -0.3770620000 2 C5_0 C -0.1270391864 -0.0238328383 -0.3094147637 C3 -0.1201610000 2 H4_0 H -0.0838499240 -0.2727026231 -0.2775653173 H 0.1201610000 0 H6_0 H -0.1735326468 0.2088523814 -0.3579582689 H 0.1201610000 0 H5_0 H -0.1006224605 0.0294877735 -0.2616353659 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_740 _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 23.2809640795 _cell_length_b 7.0499370944 _cell_length_c 28.9091844473 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3956645555 0.6504426213 0.9802468881 S2 -0.0456008000 3 C8_0 C -0.3800778483 0.7021018551 1.0371924111 C3 0.4517458000 2 C11_0 C -0.4671429043 0.7169170547 0.9859886734 C3 0.0995224000 2 N0_0 N -0.3277270732 0.6886348863 1.0584997866 N -0.5066723000 2 C9_0 C -0.4296321355 0.7683618457 1.0598609449 C3 -0.4854364000 2 C1_0 C -0.5059787222 0.7068798723 0.9450441727 C4 -0.1639421000 3 C10_0 C -0.4787031209 0.7756329889 1.0301347939 C3 -0.1193350000 2 C2_0 C -0.2734168660 0.6658205716 1.0409105565 C3 0.4659746000 2 H0_0 H -0.3262747730 0.7219592984 1.0934526376 H 0.3325750000 0 C0_0 C -0.4292939431 0.8283229390 1.1063470886 C2 0.5043514000 1 H1_0 H -0.4999646535 0.8299341501 0.9221916070 H 0.0677642000 0 H2_0 H -0.5507644507 0.7030659772 0.9566895050 H 0.0677642000 0 H3_0 H -0.4981837379 0.5786443026 0.9244419310 H 0.0677642000 0 H8_0 H -0.5206609668 0.8234084553 1.0420656584 H 0.1201610000 0 C3_0 C -0.2243956043 0.7002459286 1.0697878411 C3 -0.3694294000 2 C7_0 C -0.2622416906 0.6118883204 0.9947721250 C3 -0.1393062000 2 N2_0 N -0.4283146308 0.8793822277 1.1449579037 N -0.4826460000 1 N1_0 N -0.2292336353 0.7587404836 1.1170789543 N 0.6580224000 2 C4_0 C -0.1683415723 0.6857715103 1.0520625640 C3 -0.0094750000 2 C6_0 C -0.2067283434 0.5991533465 0.9780008334 C3 -0.1201610000 2 H7_0 H -0.2972214343 0.5763019867 0.9714363978 H 0.1201610000 0 O0_0 O -0.1852084143 0.8037427467 1.1389047888 O1 -0.3770620000 2 O1_0 O -0.2785259006 0.7647035835 1.1358895573 O1 -0.3770620000 2 C5_0 C -0.1592219263 0.6376037039 1.0064109645 C3 -0.1201610000 2 H4_0 H -0.1331598023 0.7134550961 1.0758619906 H 0.1201610000 0 H6_0 H -0.2001527659 0.5558920273 0.9422865902 H 0.1201610000 0 H5_0 H -0.1159924920 0.6257228304 0.9923709990 H 0.1201610000 0 O0_1 O -0.3261201362 0.4157517768 0.8960797982 O1 -0.3770620000 2 N1_1 N -0.2847945879 0.4058973901 0.8689410386 N 0.6580224000 2 O1_1 O -0.2345626622 0.3650515804 0.8831253158 O1 -0.3770620000 2 C3_1 C -0.2936697010 0.4397513794 0.8205884168 C3 -0.3694294000 2 C2_1 C -0.2470959988 0.4599146955 0.7884074994 C3 0.4659746000 2 C4_1 C -0.3511245950 0.4561310639 0.8060178195 C3 -0.0094750000 2 N0_1 N -0.1913597862 0.4464230052 0.8036414075 N -0.5066723000 2 C7_1 C -0.2621064257 0.4980831692 0.7419805053 C3 -0.1393062000 2 C5_1 C -0.3639618854 0.4889589897 0.7601484453 C3 -0.1201610000 2 H4_1 H -0.3843979868 0.4404073812 0.8321375398 H 0.1201610000 0 C8_1 C -0.1399590407 0.4845149539 0.7822982922 C3 0.4517458000 2 H0_1 H -0.1898791290 0.4137677625 0.8385726068 H 0.3325750000 0 C6_1 C -0.3189209879 0.5108235011 0.7282901322 C3 -0.1201610000 2 H7_1 H -0.2289900879 0.5192210549 0.7159560095 H 0.1201610000 0 H5_1 H -0.4083172874 0.4974042612 0.7484903447 H 0.1201610000 0 S0_1 S -0.1275122002 0.4954414791 0.7236849895 S2 -0.0456008000 3 C9_1 C -0.0887788648 0.5185112878 0.8067070081 C3 -0.4854364000 2 H6_1 H -0.3285619832 0.5393100334 0.6921417051 H 0.1201610000 0 C11_1 C -0.0553520617 0.5504391859 0.7308920352 C3 0.0995224000 2 C0_1 C -0.0863471548 0.5250627418 0.8554219464 C2 0.5043514000 1 C10_1 C -0.0411162660 0.5563830831 0.7768323816 C3 -0.1193350000 2 C1_1 C -0.0188143913 0.5880679882 0.6894230772 C4 -0.1639421000 3 N2_1 N -0.0849137690 0.5322132892 0.8959129668 N -0.4826460000 1 H8_1 H 0.0015733768 0.5895415066 0.7899772022 H 0.1201610000 0 H1_1 H 0.0235585363 0.6387538946 0.7004636257 H 0.0677642000 0 H2_1 H -0.0378554454 0.6981809770 0.6672349113 H 0.0677642000 0 H3_1 H -0.0130590678 0.4595886014 0.6683131871 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 8.3418749122 _cell_length_b 6.6071342033 _cell_length_c 44.1345970761 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.1789487584 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2908620295 0.9509957467 0.7912448716 S2 -0.0456008000 3 C8_0 C -0.1179558731 0.9604804536 0.7699951392 C3 0.4517458000 2 C11_0 C -0.1860225514 0.9466137083 0.8253447226 C3 0.0995224000 2 N0_0 N -0.1048870623 0.9641925836 0.7390732425 N -0.5066723000 2 C9_0 C 0.0171342978 0.9608427524 0.7891420552 C3 -0.4854364000 2 C1_0 C -0.2742959762 0.9300754911 0.8545984730 C4 -0.1639421000 3 C10_0 C -0.0242594975 0.9534248244 0.8204864673 C3 -0.1193350000 2 C2_0 C -0.2174445771 0.9603224213 0.7163943481 C3 0.4659746000 2 H0_0 H 0.0103663729 0.9630950111 0.7302580623 H 0.3325750000 0 C0_0 C 0.1739648998 0.9643943356 0.7775029500 C2 0.5043514000 1 H1_0 H -0.3313408298 0.7805494394 0.8568491283 H 0.0677642000 0 H2_0 H -0.3683484765 1.0458290254 0.8567870326 H 0.0677642000 0 H3_0 H -0.1900563811 0.9491180066 0.8735381862 H 0.0677642000 0 H8_0 H 0.0643993007 0.9522241718 0.8386038227 H 0.1201610000 0 C3_0 C -0.1678318942 0.9517676615 0.6852715594 C3 -0.3694294000 2 C7_0 C -0.3837274479 0.9636820891 0.7219907414 C3 -0.1393062000 2 N2_0 N 0.3020458630 0.9663794234 0.7666996290 N -0.4826460000 1 N1_0 N -0.0027576275 0.9546804885 0.6764418990 N 0.6580224000 2 C4_0 C -0.2823101832 0.9394135944 0.6618223114 C3 -0.0094750000 2 C6_0 C -0.4940213514 0.9535058641 0.6986293888 C3 -0.1201610000 2 H7_0 H -0.4301010365 0.9745564540 0.7449133082 H 0.1201610000 0 O0_0 O 0.1052325238 0.9580671117 0.6967234509 O1 -0.3770620000 2 O1_0 O 0.0328369723 0.9548654408 0.6489966541 O1 -0.3770620000 2 C5_0 C -0.4440896971 0.9392968332 0.6683071108 C3 -0.1201610000 2 H4_0 H -0.2403984821 0.9288487037 0.6385887047 H 0.1201610000 0 H6_0 H -0.6212757410 0.9557678355 0.7040025316 H 0.1201610000 0 H5_0 H -0.5311011485 0.9277041260 0.6499581386 H 0.1201610000 0 H3_1 H -0.6939947498 0.8569540243 0.8752695205 H 0.0677642000 0 C1_1 C -0.7782442540 0.8605011188 0.8943185346 C4 -0.1639421000 3 C11_1 C -0.6891846538 0.8242070659 0.9231896691 C3 0.0995224000 2 H1_1 H -0.8368374370 1.0098033158 0.8944371610 H 0.0677642000 0 H2_1 H -0.8711228746 0.7453945293 0.8901931501 H 0.0677642000 0 S0_1 S -0.7930132962 0.7962233316 0.9570190440 S2 -0.0456008000 3 C10_1 C -0.5272861321 0.8148618622 0.9279627581 C3 -0.1193350000 2 C8_1 C -0.6195343642 0.7721128436 0.9780418110 C3 0.4517458000 2 C9_1 C -0.4849800745 0.7866451210 0.9590460082 C3 -0.4854364000 2 H8_1 H -0.4391123445 0.8293144076 0.9099933618 H 0.1201610000 0 N0_1 N -0.6058242825 0.7414684853 1.0086319168 N -0.5066723000 2 C0_1 C -0.3276463535 0.7774894299 0.9705537129 C2 0.5043514000 1 C2_1 C -0.7179575362 0.7218819632 1.0310733847 C3 0.4659746000 2 H0_1 H -0.4904145395 0.7314800672 1.0173731584 H 0.3325750000 0 N2_1 N -0.1989303963 0.7716164503 0.9812010162 N -0.4826460000 1 C3_1 C -0.6677490630 0.6949422174 1.0619776766 C3 -0.3694294000 2 C7_1 C -0.8843577232 0.7264331007 1.0254390924 C3 -0.1393062000 2 N1_1 N -0.5026089698 0.6945574945 1.0709283509 N 0.6580224000 2 C4_1 C -0.7816593067 0.6673315239 1.0850980819 C3 -0.0094750000 2 C6_1 C -0.9940811622 0.7007521200 1.0484914156 C3 -0.1201610000 2 H7_1 H -0.9314086868 0.7490608023 1.0027053411 H 0.1201610000 0 O0_1 O -0.4667014710 0.6870093422 1.0983674144 O1 -0.3770620000 2 O1_1 O -0.3948672152 0.7033830205 1.0507517894 O1 -0.3770620000 2 C5_1 C -0.9435348690 0.6689355887 1.0785336423 C3 -0.1201610000 2 H4_1 H -0.7391105317 0.6436912671 1.1081266015 H 0.1201610000 0 H6_1 H -1.1214373599 0.7042759935 1.0430739767 H 0.1201610000 0 H5_1 H -1.0301685801 0.6449324832 1.0965736513 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_742 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.5021006353 _cell_length_b 3.9189582487 _cell_length_c 28.4693801574 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.3087468775 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3180374301 0.8626180104 -0.8551147735 S2 -0.0456008000 3 C8_0 C 0.3236512899 0.7040891503 -0.9116939414 C3 0.4517458000 2 C11_0 C 0.2789519841 0.9686682222 -0.8612737537 C3 0.0995224000 2 N0_0 N 0.3509070113 0.5616040111 -0.9323554246 N -0.5066723000 2 C9_0 C 0.2958792802 0.7395042765 -0.9348188713 C3 -0.4854364000 2 C1_0 C 0.2595956990 1.1153656314 -0.8200249787 C4 -0.1639421000 3 C10_0 C 0.2706839335 0.8900050053 -0.9055134707 C3 -0.1193350000 2 C2_0 C 0.3781814529 0.4606376272 -0.9137208940 C3 0.4659746000 2 H0_0 H 0.3509768775 0.4946871736 -0.9675832479 H 0.3325750000 0 C0_0 C 0.2932696792 0.6203306943 -0.9811317510 C2 0.5043514000 1 H1_0 H 0.2568558248 0.9338362278 -0.7904476247 H 0.0677642000 0 H2_0 H 0.2359749004 1.1787833660 -0.8300981972 H 0.0677642000 0 H3_0 H 0.2704568755 1.3463658848 -0.8066756431 H 0.0677642000 0 H8_0 H 0.2474198271 0.9343859681 -0.9178253667 H 0.1201610000 0 C3_0 C 0.4025750998 0.2910006371 -0.9427787789 C3 -0.3694294000 2 C7_0 C 0.3839674845 0.5100933913 -0.8659995231 C3 -0.1393062000 2 N2_0 N 0.2916518642 0.5151557097 -1.0193713394 N -0.4826460000 1 N1_0 N 0.3989494173 0.1950024999 -0.9904618086 N 0.6580224000 2 C4_0 C 0.4310902624 0.1957912084 -0.9245892786 C3 -0.0094750000 2 C6_0 C 0.4120266191 0.4102972527 -0.8487753394 C3 -0.1201610000 2 H7_0 H 0.3662718066 0.6267741157 -0.8413744305 H 0.1201610000 0 O0_0 O 0.3745121339 0.2882799320 -1.0097593994 O1 -0.3770620000 2 O1_0 O 0.4197375512 0.0170156564 -1.0122116662 O1 -0.3770620000 2 C5_0 C 0.4361240987 0.2564139387 -0.8781284346 C3 -0.1201610000 2 H4_0 H 0.4485296274 0.0687689030 -0.9485970622 H 0.1201610000 0 H6_0 H 0.4154387609 0.4539521178 -0.8118195014 H 0.1201610000 0 H5_0 H 0.4580015208 0.1807796895 -0.8636888585 H 0.1201610000 0 O0_1 O 0.3177315116 0.4534275872 -0.7529676094 O1 -0.3770620000 2 N1_1 N 0.3427750260 0.4553344114 -0.7329991205 N 0.6580224000 2 O1_1 O 0.3676120196 0.5947126211 -0.7520725682 O1 -0.3770620000 2 C3_1 C 0.3434170100 0.3033913953 -0.6873808250 C3 -0.3694294000 2 C2_1 C 0.3707329774 0.3109103609 -0.6609261336 C3 0.4659746000 2 C4_1 C 0.3150198733 0.1549192577 -0.6684175300 C3 -0.0094750000 2 N0_1 N 0.3982241657 0.4591261482 -0.6796419655 N -0.5066723000 2 C7_1 C 0.3674268232 0.1595636245 -0.6156988860 C3 -0.1393062000 2 C5_1 C 0.3125948348 0.0160731496 -0.6237895887 C3 -0.1201610000 2 H4_1 H 0.2952945994 0.1564233147 -0.6903991530 H 0.1201610000 0 C8_1 C 0.4259777890 0.5277939608 -0.6600286519 C3 0.4517458000 2 H0_1 H 0.3960481362 0.5472555877 -0.7135225880 H 0.3325750000 0 C6_1 C 0.3391731560 0.0181746714 -0.5976210342 C3 -0.1201610000 2 H7_1 H 0.3873156771 0.1466167794 -0.5940683461 H 0.1201610000 0 H5_1 H 0.2905978205 -0.0949911424 -0.6086360187 H 0.1201610000 0 S0_1 S 0.4332026893 0.4630952252 -0.6020459090 S2 -0.0456008000 3 C9_1 C 0.4525315405 0.6759005774 -0.6847797698 C3 -0.4854364000 2 H6_1 H 0.3377996035 -0.0957900778 -0.5626939362 H 0.1201610000 0 C11_1 C 0.4711383211 0.6258424730 -0.6101835896 C3 0.0995224000 2 C0_1 C 0.4531234265 0.7783841517 -0.7323023070 C2 0.5043514000 1 C10_1 C 0.4781110058 0.7268453242 -0.6558630994 C3 -0.1193350000 2 C1_1 C 0.4907604230 0.6453728530 -0.5691191463 C4 -0.1639421000 3 N2_1 N 0.4532917414 0.8712117237 -0.7714492051 N -0.4826460000 1 H8_1 H 0.5007116915 0.8330550475 -0.6695506670 H 0.1201610000 0 H1_1 H 0.4801093208 0.8181400380 -0.5417568390 H 0.0677642000 0 H2_1 H 0.5144605359 0.7373266791 -0.5808360895 H 0.0677642000 0 H3_1 H 0.4933638858 0.3951874018 -0.5523990371 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_743 _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 29.4840867084 _cell_length_b 3.9382128338 _cell_length_c 20.4067362071 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5334470273 0.8967016217 0.7794452737 S2 -0.0456008000 3 C8_0 C 0.5875876492 1.0376638242 0.7621736836 C3 0.4517458000 2 C11_0 C 0.5369740668 1.0225534120 0.8609804603 C3 0.0995224000 2 N0_0 N 0.6106781122 1.0145389434 0.7039968247 N -0.5066723000 2 C9_0 C 0.6071144743 1.1864916761 0.8180005584 C3 -0.4854364000 2 C1_0 C 0.4985555761 0.9630902362 0.9068850268 C4 -0.1639421000 3 C10_0 C 0.5779386465 1.1722183425 0.8736959666 C3 -0.1193350000 2 C2_0 C 0.5994221407 0.8812898168 0.6443082374 C3 0.4659746000 2 H0_0 H 0.6434253569 1.1116265997 0.7036634068 H 0.3325750000 0 C0_0 C 0.6501148370 1.3413398754 0.8161274538 C2 0.5043514000 1 H1_0 H 0.5072485242 1.0643105328 0.9552967442 H 0.0677642000 0 H2_0 H 0.4913716669 0.6907494261 0.9119914500 H 0.0677642000 0 H3_0 H 0.4674215809 1.0852407180 0.8890643588 H 0.0677642000 0 H8_0 H 0.5870611610 1.2715301151 0.9216460362 H 0.1201610000 0 C3_0 C 0.6309847061 0.9030364727 0.5908579852 C3 -0.3694294000 2 C7_0 C 0.5573637214 0.7226715539 0.6311066180 C3 -0.1393062000 2 N2_0 N 0.6855902407 1.4739513841 0.8120609267 N -0.4826460000 1 N1_0 N 0.6731944511 1.0805821580 0.5958021220 N 0.6580224000 2 C4_0 C 0.6205607310 0.7608888253 0.5294611231 C3 -0.0094750000 2 C6_0 C 0.5478287991 0.5844820741 0.5703116359 C3 -0.1201610000 2 H7_0 H 0.5313806086 0.7088865281 0.6688286912 H 0.1201610000 0 O0_0 O 0.6961236570 1.1286616944 0.5450965046 O1 -0.3770620000 2 O1_0 O 0.6863796161 1.1920194468 0.6508718664 O1 -0.3770620000 2 C5_0 C 0.5796824002 0.5991021983 0.5190811720 C3 -0.1201610000 2 H4_0 H 0.6458285665 0.7826468429 0.4908864374 H 0.1201610000 0 H6_0 H 0.5150473820 0.4626387861 0.5627862353 H 0.1201610000 0 H5_0 H 0.5722309848 0.4863310668 0.4715877602 H 0.1201610000 0 N2_1 N 0.4327056867 0.5036082033 0.8118692232 N -0.4826460000 1 C0_1 C 0.3976734289 0.6430969338 0.8155261030 C2 0.5043514000 1 C9_1 C 0.3552376767 0.8064395161 0.8175359808 C3 -0.4854364000 2 C8_1 C 0.3358451686 0.9578951323 0.7618886957 C3 0.4517458000 2 C10_1 C 0.3268849526 0.8337637542 0.8739596950 C3 -0.1193350000 2 S0_1 S 0.2828277142 1.1176626627 0.7801775903 S2 -0.0456008000 3 N0_1 N 0.3585369521 0.9772756853 0.7033113831 N -0.5066723000 2 C11_1 C 0.2867368616 0.9971380050 0.8619276682 C3 0.0995224000 2 H8_1 H 0.3359266790 0.7341423576 0.9219322108 H 0.1201610000 0 C2_1 C 0.3473902601 1.1210709425 0.6444716568 C3 0.4659746000 2 H0_1 H 0.3915127814 0.8850016558 0.7028320463 H 0.3325750000 0 C1_1 C 0.2497671170 1.0809793014 0.9089078203 C4 -0.1639421000 3 C3_1 C 0.3805695610 1.1403277518 0.5931308513 C3 -0.3694294000 2 C7_1 C 0.3040314097 1.2573819194 0.6305661914 C3 -0.1393062000 2 H1_1 H 0.2456081050 1.3569917039 0.9133863404 H 0.0677642000 0 H2_1 H 0.2170419221 0.9788577532 0.8925815180 H 0.0677642000 0 H3_1 H 0.2581149387 0.9784743780 0.9573085683 H 0.0677642000 0 N1_1 N 0.4255320506 1.0065192987 0.5997067116 N 0.6580224000 2 C4_1 C 0.3699142776 1.2915728766 0.5326396348 C3 -0.0094750000 2 C6_1 C 0.2943500812 1.4067258794 0.5708016601 C3 -0.1201610000 2 H7_1 H 0.2771620587 1.2426349223 0.6669601720 H 0.1201610000 0 O0_1 O 0.4531216777 1.0463756363 0.5539190198 O1 -0.3770620000 2 O1_1 O 0.4364364399 0.8474143924 0.6513579377 O1 -0.3770620000 2 C5_1 C 0.3274134942 1.4255726205 0.5212310521 C3 -0.1201610000 2 H4_1 H 0.3963808845 1.2964027104 0.4955178393 H 0.1201610000 0 H6_1 H 0.2605453838 1.5111259197 0.5627619156 H 0.1201610000 0 H5_1 H 0.3196453192 1.5430879603 0.4742712536 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_744 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.8527583754 _cell_length_b 6.9802149172 _cell_length_c 31.4635982890 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.9203774388 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9539079447 0.4448254496 0.3386756178 S2 -0.0456008000 3 C8_0 C -1.0019814783 0.4723295005 0.2859448097 C3 0.4517458000 2 C11_0 C -1.1035674290 0.4465154939 0.3559208164 C3 0.0995224000 2 N0_0 N -0.9303532020 0.4766868535 0.2513763367 N -0.5066723000 2 C9_0 C -1.1314386935 0.4807419589 0.2821545002 C3 -0.4854364000 2 C1_0 C -1.1249579522 0.4214081586 0.4020583077 C4 -0.1639421000 3 C10_0 C -1.1874473197 0.4667103080 0.3222230190 C3 -0.1193350000 2 C2_0 C -0.8049231929 0.4815598848 0.2480902355 C3 0.4659746000 2 H0_0 H -0.9755772468 0.4660754501 0.2215600719 H 0.3325750000 0 C0_0 C -1.1935781842 0.4972387891 0.2419428100 C2 0.5043514000 1 H1_0 H -1.2082476112 0.4986599021 0.4104944856 H 0.0677642000 0 H2_0 H -1.0476569623 0.4751188637 0.4225509881 H 0.0677642000 0 H3_0 H -1.1367596057 0.2686069495 0.4095345050 H 0.0677642000 0 H8_0 H -1.2865116285 0.4748960674 0.3258752848 H 0.1201610000 0 C3_0 C -0.7534642318 0.4605754359 0.2073240293 C3 -0.3694294000 2 C7_0 C -0.7207814785 0.5075813539 0.2833270547 C3 -0.1393062000 2 N2_0 N -1.2404428215 0.5084724267 0.2076271457 N -0.4826460000 1 N1_0 N -0.8281004060 0.4530172332 0.1683135061 N 0.6580224000 2 C4_0 C -0.6252126051 0.4490004221 0.2037334635 C3 -0.0094750000 2 C6_0 C -0.5945849082 0.5019295298 0.2789649410 C3 -0.1201610000 2 H7_0 H -0.7551490971 0.5364881461 0.3145371601 H 0.1201610000 0 O0_0 O -0.9447874351 0.4477133459 0.1697334240 O1 -0.3770620000 2 O1_0 O -0.7770388543 0.4539629360 0.1338026180 O1 -0.3770620000 2 C5_0 C -0.5457723275 0.4676430450 0.2391834541 C3 -0.1201610000 2 H4_0 H -0.5910200179 0.4199550115 0.1724799575 H 0.1201610000 0 H6_0 H -0.5338435806 0.5257673010 0.3071585909 H 0.1201610000 0 H5_0 H -0.4467950740 0.4580891506 0.2357355072 H 0.1201610000 0 H4_1 H -0.7908268965 0.2771232124 0.4087790981 H 0.1201610000 0 C4_1 C -0.6924111122 0.2577054441 0.4154498862 C3 -0.0094750000 2 C3_1 C -0.6478420687 0.2745513501 0.4580192633 C3 -0.3694294000 2 C5_1 C -0.6138770469 0.2164390909 0.3835376349 C3 -0.1201610000 2 N1_1 N -0.7367842054 0.3203859850 0.4886208131 N 0.6580224000 2 C2_1 C -0.5193526873 0.2467618166 0.4695219591 C3 0.4659746000 2 C6_1 C -0.4876230591 0.1936100646 0.3942506926 C3 -0.1201610000 2 H5_1 H -0.6500962224 0.1983047316 0.3508686519 H 0.1201610000 0 O0_1 O -0.7012172121 0.3378659859 0.5274868216 O1 -0.3770620000 2 O1_1 O -0.8472169283 0.3425878919 0.4767273887 O1 -0.3770620000 2 N0_1 N -0.4774213119 0.2576246198 0.5113329044 N -0.5066723000 2 C7_1 C -0.4417000971 0.2074168652 0.4359535504 C3 -0.1393062000 2 H6_1 H -0.4230486703 0.1629442990 0.3697617617 H 0.1201610000 0 C8_1 C -0.3633163434 0.2271163777 0.5308238419 C3 0.4517458000 2 H0_1 H -0.5490129608 0.2894196079 0.5308793282 H 0.3325750000 0 H7_1 H -0.3432971652 0.1878512974 0.4424756014 H 0.1201610000 0 S0_1 S -0.2284047556 0.1692396686 0.5068901899 S2 -0.0456008000 3 C9_1 C -0.3407691254 0.2387181378 0.5751268364 C3 -0.4854364000 2 C11_1 C -0.1428523736 0.1571735562 0.5550889472 C3 0.0995224000 2 C0_1 C -0.4346324847 0.2837147013 0.6028003950 C2 0.5043514000 1 C10_1 C -0.2155445096 0.1978890683 0.5882305362 C3 -0.1193350000 2 C1_1 C -0.0104277696 0.1014862343 0.5557537360 C4 -0.1639421000 3 N2_1 N -0.5143408530 0.3234314966 0.6249670836 N -0.4826460000 1 H8_1 H -0.1819121672 0.1937191083 0.6213986817 H 0.1201610000 0 H1_1 H -0.0004076522 -0.0470787468 0.5447115722 H 0.0677642000 0 H2_1 H 0.0302985850 0.1101775157 0.5882845200 H 0.0677642000 0 H3_1 H 0.0432144965 0.1941567722 0.5351858689 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_745 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.3000439054 _cell_length_b 3.8977398891 _cell_length_c 29.9336200072 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.6822518161 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1611707983 -0.0046642483 0.2225013698 S2 -0.0456008000 3 C8_0 C -0.1512326056 -0.1458770529 0.2780084899 C3 0.4517458000 2 C11_0 C -0.2018187166 -0.1395245577 0.2168884000 C3 0.0995224000 2 N0_0 N -0.1215947463 -0.1130835214 0.3070944516 N -0.5066723000 2 C9_0 C -0.1786956110 -0.3012358550 0.2911807289 C3 -0.4854364000 2 C1_0 C -0.2254877375 -0.0836963914 0.1734638905 C4 -0.1639421000 3 C10_0 C -0.2072395427 -0.2921813400 0.2560193404 C3 -0.1193350000 2 C2_0 C -0.0921935871 0.0280922325 0.3016278412 C3 0.4659746000 2 H0_0 H -0.1205041448 -0.2004126551 0.3400924184 H 0.3325750000 0 C0_0 C -0.1770736171 -0.4566300751 0.3339618728 C2 0.5043514000 1 H1_0 H -0.2295396080 0.1906619235 0.1660633937 H 0.0677642000 0 H2_0 H -0.2493070863 -0.2018341618 0.1755045399 H 0.0677642000 0 H3_0 H -0.2161906823 -0.1974319595 0.1447100891 H 0.0677642000 0 H8_0 H -0.2308579026 -0.4007615327 0.2597523530 H 0.1201610000 0 C3_0 C -0.0652438373 0.0449339281 0.3394694130 C3 -0.3694294000 2 C7_0 C -0.0864557253 0.1615400013 0.2599042901 C3 -0.1393062000 2 N2_0 N -0.1750186719 -0.5903742117 0.3694541092 N -0.4826460000 1 N1_0 N -0.0671081356 -0.0879199145 0.3836211452 N 0.6580224000 2 C4_0 C -0.0349353467 0.1887449226 0.3344568191 C3 -0.0094750000 2 C6_0 C -0.0565010768 0.3066331548 0.2559615549 C3 -0.1201610000 2 H7_0 H -0.1054671356 0.1475537851 0.2295266423 H 0.1201610000 0 O0_0 O -0.0427719963 -0.0585849350 0.4150593187 O1 -0.3770620000 2 O1_0 O -0.0932336653 -0.2360585458 0.3899207577 O1 -0.3770620000 2 C5_0 C -0.0303860748 0.3217412448 0.2933453419 C3 -0.1201610000 2 H4_0 H -0.0152373140 0.1875676768 0.3640456850 H 0.1201610000 0 H6_0 H -0.0534742371 0.4065261860 0.2230030329 H 0.1201610000 0 H5_0 H -0.0067909263 0.4347582506 0.2903704223 H 0.1201610000 0 N2_1 N -0.1723181989 -0.5578860770 0.1244501726 N -0.4826460000 1 C0_1 C -0.1737327972 -0.6645931483 0.0875316985 C2 0.5043514000 1 C9_1 C -0.1751892514 -0.7904078346 0.0431379634 C3 -0.4854364000 2 C8_1 C -0.1486405391 -0.9559607309 0.0289329339 C3 0.4517458000 2 C10_1 C -0.2033245185 -0.7638013327 0.0075787745 C3 -0.1193350000 2 S0_1 S -0.1590600711 -1.0678147764 -0.0277793479 S2 -0.0456008000 3 N0_1 N -0.1194677044 -1.0173747037 0.0579838078 N -0.5066723000 2 C11_1 C -0.1987711722 -0.9051519962 -0.0326233943 C3 0.0995224000 2 H8_1 H -0.2258800858 -0.6350473411 0.0119198569 H 0.1201610000 0 C2_1 C -0.0908062355 -1.1716349212 0.0518689840 C3 0.4659746000 2 H0_1 H -0.1179493507 -0.9382754590 0.0914303897 H 0.3325750000 0 C1_1 C -0.2228283428 -0.9312599531 -0.0762442212 C4 -0.1639421000 3 C3_1 C -0.0640552120 -1.2088979446 0.0896842747 C3 -0.3694294000 2 C7_1 C -0.0856947980 -1.3009681197 0.0096216510 C3 -0.1393062000 2 H1_1 H -0.2130898224 -0.8146316942 -0.1043861984 H 0.0677642000 0 H2_1 H -0.2457690602 -0.7994809225 -0.0730021066 H 0.0677642000 0 H3_1 H -0.2286970274 -1.1996585435 -0.0855188132 H 0.0677642000 0 N1_1 N -0.0656392766 -1.0902060056 0.1346220359 N 0.6580224000 2 C4_1 C -0.0343123652 -1.3622224366 0.0839823001 C3 -0.0094750000 2 C6_1 C -0.0563299535 -1.4562901488 0.0049790521 C3 -0.1201610000 2 H7_1 H -0.1049609855 -1.2794697131 -0.0203861412 H 0.1201610000 0 O0_1 O -0.0419092655 -1.1448945181 0.1662018845 O1 -0.3770620000 2 O1_1 O -0.0909937841 -0.9293805539 0.1414175343 O1 -0.3770620000 2 C5_1 C -0.0302271420 -1.4864857043 0.0422178694 C3 -0.1201610000 2 H4_1 H -0.0146701912 -1.3760809674 0.1135724817 H 0.1201610000 0 H6_1 H -0.0538250207 -1.5572281779 -0.0281638949 H 0.1201610000 0 H5_1 H -0.0071090044 -1.6078499122 0.0386253023 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_746 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.2060859834 _cell_length_b 16.8657180829 _cell_length_c 11.8518828253 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.9680870627 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0917821407 0.5658467593 0.5790289777 S2 -0.0456008000 3 C8_0 C -0.1460605420 0.6399707049 0.6386011023 C3 0.4517458000 2 C11_0 C -0.1506866622 0.4907463845 0.6333792564 C3 0.0995224000 2 N0_0 N -0.1350102577 0.7203859896 0.6308279986 N -0.5066723000 2 C9_0 C -0.2082224737 0.6063433198 0.6985447675 C3 -0.4854364000 2 C1_0 C -0.1351189823 0.4059409235 0.6085769588 C4 -0.1639421000 3 C10_0 C -0.2097543176 0.5217511191 0.6947287933 C3 -0.1193350000 2 C2_0 C -0.0748509205 0.7660801464 0.5847135987 C3 0.4659746000 2 H0_0 H -0.1780486997 0.7556021430 0.6684789920 H 0.3325750000 0 C0_0 C -0.2616243103 0.6535008198 0.7562191127 C2 0.5043514000 1 H1_0 H -0.0470711151 0.3911886224 0.6368224655 H 0.0677642000 0 H2_0 H -0.1788486079 0.3912585300 0.5100427455 H 0.0677642000 0 H3_0 H -0.1685003020 0.3675928904 0.6601450959 H 0.0677642000 0 H8_0 H -0.2534429986 0.4858605119 0.7369539550 H 0.1201610000 0 C3_0 C -0.0766845186 0.8508526713 0.5943311047 C3 -0.3694294000 2 C7_0 C -0.0084613069 0.7345587050 0.5274871436 C3 -0.1393062000 2 N2_0 N -0.3038181733 0.6949056222 0.8038570449 N -0.4826460000 1 N1_0 N -0.1422202803 0.8912652992 0.6473453687 N 0.6580224000 2 C4_0 C -0.0136291074 0.8988392065 0.5502530168 C3 -0.0094750000 2 C6_0 C 0.0516488622 0.7830125303 0.4830110442 C3 -0.1201610000 2 H7_0 H -0.0044616088 0.6707148281 0.5176027310 H 0.1201610000 0 O0_0 O -0.2026709190 0.8513436578 0.6868896651 O1 -0.3770620000 2 O1_0 O -0.1393208056 0.9651015039 0.6535929338 O1 -0.3770620000 2 C5_0 C 0.0498246471 0.8658490168 0.4943851640 C3 -0.1201610000 2 H4_0 H -0.0169489916 0.9623856104 0.5631088247 H 0.1201610000 0 H6_0 H 0.1013734049 0.7571115425 0.4382840848 H 0.1201610000 0 H5_0 H 0.0974774888 0.9032744790 0.4589017047 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_747 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.4664720025 _cell_length_b 41.3052675174 _cell_length_c 8.9238537451 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.5227754200 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7731505482 0.4495780232 -0.0154311963 S2 -0.0456008000 3 C8_0 C -0.5191661927 0.4467371347 0.1452261565 C3 0.4517458000 2 C11_0 C -0.7669826769 0.4124125085 -0.1038374139 C3 0.0995224000 2 N0_0 N -0.4132874855 0.4686924356 0.2747704884 N -0.5066723000 2 C9_0 C -0.4341841303 0.4175064956 0.1289531822 C3 -0.4854364000 2 C1_0 C -0.9495090226 0.4001943601 -0.2626068021 C4 -0.1639421000 3 C10_0 C -0.5777730088 0.3982920662 -0.0124434740 C3 -0.1193350000 2 C2_0 C -0.4519500703 0.5005666273 0.2911594932 C3 0.4659746000 2 H0_0 H -0.2771441851 0.4610453644 0.3797910111 H 0.3325750000 0 C0_0 C -0.2268031044 0.4086878065 0.2341246420 C2 0.5043514000 1 H1_0 H -0.9627183246 0.4116836333 -0.3786653774 H 0.0677642000 0 H2_0 H -1.0940084579 0.4044958142 -0.2618220763 H 0.0677642000 0 H3_0 H -0.9335580021 0.3740156619 -0.2735721802 H 0.0677642000 0 H8_0 H -0.5370775827 0.3752466200 -0.0466876322 H 0.1201610000 0 C3_0 C -0.3210509860 0.5179799781 0.4466214484 C3 -0.3694294000 2 C7_0 C -0.6176954613 0.5179803837 0.1591868656 C3 -0.1393062000 2 N2_0 N -0.0542676313 0.4009537289 0.3189917893 N -0.4826460000 1 N1_0 N -0.1493325549 0.5032173823 0.5918435131 N 0.6580224000 2 C4_0 C -0.3541454789 0.5510000201 0.4626375784 C3 -0.0094750000 2 C6_0 C -0.6478261239 0.5504229973 0.1783868810 C3 -0.1201610000 2 H7_0 H -0.7217146757 0.5062547640 0.0376755924 H 0.1201610000 0 O0_0 O -0.1000244900 0.4743306639 0.5788005720 O1 -0.3770620000 2 O1_0 O -0.0514569564 0.5188543639 0.7279060672 O1 -0.3770620000 2 C5_0 C -0.5150863565 0.5673589574 0.3295118545 C3 -0.1201610000 2 H4_0 H -0.2454459189 0.5632922069 0.5806034066 H 0.1201610000 0 H6_0 H -0.7756407110 0.5629258081 0.0716870249 H 0.1201610000 0 H5_0 H -0.5359684284 0.5932068078 0.3392731163 H 0.1201610000 0 H8_1 H -0.8013406483 0.3832457353 0.2109028489 H 0.1201610000 0 C10_1 C -0.7724124598 0.3580182099 0.1954422027 C3 -0.1193350000 2 C9_1 C -0.9243427375 0.3373750453 0.0679205924 C3 -0.4854364000 2 C11_1 C -0.5912540715 0.3425142409 0.3001840493 C3 0.0995224000 2 C0_1 C -1.1292047599 0.3464580126 -0.0453263134 C2 0.5043514000 1 C8_1 C -0.8532854622 0.3055683802 0.0760601728 C3 0.4517458000 2 S0_1 S -0.6035271882 0.3020721098 0.2424657826 S2 -0.0456008000 3 C1_1 C -0.4025311082 0.3556736213 0.4502018310 C4 -0.1639421000 3 N2_1 N -1.3019454307 0.3532977933 -0.1377297551 N -0.4826460000 1 N0_1 N -0.9689345742 0.2818879964 -0.0381968547 N -0.5066723000 2 H1_1 H -0.2618861851 0.3486839952 0.4482332163 H 0.0677642000 0 H2_1 H -0.3871707423 0.3473511452 0.5730210215 H 0.0677642000 0 H3_1 H -0.4108725106 0.3821996891 0.4477137835 H 0.0677642000 0 C2_1 C -0.9467219293 0.2489191141 -0.0327495875 C3 0.4659746000 2 H0_1 H -1.1005384672 0.2890859488 -0.1492071698 H 0.3325750000 0 C3_1 C -1.0862731580 0.2296935993 -0.1776164294 C3 -0.3694294000 2 C7_1 C -0.7917341974 0.2322215091 0.1111916163 C3 -0.1393062000 2 N1_1 N -1.2459686320 0.2436987953 -0.3343683667 N 0.6580224000 2 C4_1 C -1.0689295807 0.1957765468 -0.1724409117 C3 -0.0094750000 2 C6_1 C -0.7759218641 0.1988053653 0.1122467405 C3 -0.1201610000 2 H7_1 H -0.6830328177 0.2454864346 0.2255501849 H 0.1201610000 0 O0_1 O -1.2784693486 0.2739572320 -0.3411828330 O1 -0.3770620000 2 O1_1 O -1.3490080046 0.2259017683 -0.4611672171 O1 -0.3770620000 2 C5_1 C -0.9153312715 0.1802301312 -0.0295323530 C3 -0.1201610000 2 H4_1 H -1.1799618446 0.1823268114 -0.2848190086 H 0.1201610000 0 H6_1 H -0.6519751124 0.1870481003 0.2253627324 H 0.1201610000 0 H5_1 H -0.9028770523 0.1539479706 -0.0293768690 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_748 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1643755239 _cell_length_b 11.9933490471 _cell_length_c 28.0473277859 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.0247299414 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2730485014 0.1612773680 -0.0335226587 S2 -0.0456008000 3 C8_0 C -0.1225578184 0.1106693152 -0.0777107007 C3 0.4517458000 2 C11_0 C -0.2452823948 0.2986088796 -0.0524634053 C3 0.0995224000 2 N0_0 N -0.0737828781 0.0017993522 -0.0857009560 N -0.5066723000 2 C9_0 C -0.0538452636 0.1987666156 -0.1063614865 C3 -0.4854364000 2 C1_0 C -0.3382282759 0.3916319667 -0.0256221416 C4 -0.1639421000 3 C10_0 C -0.1262524809 0.3046680311 -0.0915227526 C3 -0.1193350000 2 C2_0 C -0.1102988828 -0.0941331373 -0.0605187128 C3 0.4659746000 2 H0_0 H 0.0056298131 -0.0149654169 -0.1165111659 H 0.3325750000 0 C0_0 C 0.0789264851 0.1836496805 -0.1439535135 C2 0.5043514000 1 H1_0 H -0.3098997886 0.4702703000 -0.0445016042 H 0.0677642000 0 H2_0 H -0.2861873172 0.3993724733 0.0106636536 H 0.0677642000 0 H3_0 H -0.4902915039 0.3810459742 -0.0223148476 H 0.0677642000 0 H8_0 H -0.0851768309 0.3827234438 -0.1085665696 H 0.1201610000 0 C3_0 C -0.0544818355 -0.2000176003 -0.0801913506 C3 -0.3694294000 2 C7_0 C -0.2027389106 -0.0957408215 -0.0152218938 C3 -0.1393062000 2 N2_0 N 0.1911859128 0.1715631379 -0.1749749003 N -0.4826460000 1 N1_0 N 0.0328001437 -0.2108583836 -0.1267465913 N 0.6580224000 2 C4_0 C -0.0820883109 -0.2991606753 -0.0542236578 C3 -0.0094750000 2 C6_0 C -0.2288929039 -0.1944899956 0.0096790886 C3 -0.1201610000 2 H7_0 H -0.2511449366 -0.0187402235 0.0015322161 H 0.1201610000 0 O0_0 O 0.0876599988 -0.1233669157 -0.1487005479 O1 -0.3770620000 2 O1_0 O 0.0535263815 -0.3048737781 -0.1448855684 O1 -0.3770620000 2 C5_0 C -0.1662541441 -0.2969240006 -0.0091712035 C3 -0.1201610000 2 H4_0 H -0.0299190448 -0.3763351056 -0.0702066645 H 0.1201610000 0 H6_0 H -0.2973613958 -0.1910196119 0.0449641934 H 0.1201610000 0 H5_0 H -0.1805358812 -0.3729898552 0.0118558558 H 0.1201610000 0 O0_1 O -0.4088116081 0.2168326594 0.0800793516 O1 -0.3770620000 2 N1_1 N -0.4522260119 0.1242844276 0.0993929314 N 0.6580224000 2 O1_1 O -0.4128233295 0.0340600040 0.0794485824 O1 -0.3770620000 2 C3_1 C -0.5494670215 0.1238666447 0.1449647245 C3 -0.3694294000 2 C2_1 C -0.6018583516 0.2244015914 0.1698100367 C3 0.4659746000 2 C4_1 C -0.5910569980 0.0187136393 0.1647861275 C3 -0.0094750000 2 N0_1 N -0.5584429228 0.3265800694 0.1504768728 N -0.5066723000 2 C7_1 C -0.6963466337 0.2117732919 0.2145151768 C3 -0.1393062000 2 C5_1 C -0.6861359016 0.0098769418 0.2082434911 C3 -0.1201610000 2 H4_1 H -0.5447864588 -0.0545231186 0.1448398147 H 0.1201610000 0 C8_1 C -0.5866902169 0.4325751370 0.1678017088 C3 0.4517458000 2 H0_1 H -0.4806688851 0.3184244940 0.1188427073 H 0.3325750000 0 C6_1 C -0.7375839794 0.1074011858 0.2330181450 C3 -0.1201610000 2 H7_1 H -0.7341625280 0.2844178603 0.2359589841 H 0.1201610000 0 H5_1 H -0.7194944485 -0.0715967279 0.2232125050 H 0.1201610000 0 S0_1 S -0.7497911501 0.4740261886 0.2110771173 S2 -0.0456008000 3 C9_1 C -0.4869056995 0.5258613825 0.1505045597 C3 -0.4854364000 2 H6_1 H -0.8092448653 0.1019059066 0.2678503185 H 0.1201610000 0 C11_1 C -0.6837737702 0.6130025257 0.2071783800 C3 0.0995224000 2 C0_1 C -0.3441171336 0.5186638993 0.1148438057 C2 0.5043514000 1 C10_1 C -0.5439433833 0.6274134846 0.1732813540 C3 -0.1193350000 2 C1_1 C -0.7731344652 0.6973449999 0.2397533079 C4 -0.1639421000 3 N2_1 N -0.2267874244 0.5128200656 0.0847924033 N -0.4826460000 1 H8_1 H -0.4768564440 0.7072037174 0.1657269664 H 0.1201610000 0 H1_1 H -0.6721041866 0.7636500087 0.2466843227 H 0.0677642000 0 H2_1 H -0.8966373560 0.7357499545 0.2242712435 H 0.0677642000 0 H3_1 H -0.8171272043 0.6616970509 0.2743563287 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_749 _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 12.0962947981 _cell_length_b 23.4544215156 _cell_length_c 4.1336296662 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5513163947 0.0802575611 0.0431522780 S2 -0.0456008000 3 C8_0 C 0.4460325487 0.1147197929 0.2474667564 C3 0.4517458000 2 C11_0 C 0.6395071614 0.1386412033 0.0689752446 C3 0.0995224000 2 N0_0 N 0.3523711154 0.0840248343 0.3229262256 N -0.5066723000 2 C9_0 C 0.4778716162 0.1701932860 0.3292859774 C3 -0.4854364000 2 C1_0 C 0.7539738002 0.1366979294 -0.0637170002 C4 -0.1639421000 3 C10_0 C 0.5881069193 0.1829186099 0.2240740040 C3 -0.1193350000 2 C2_0 C 0.2458798393 0.1033416182 0.3629590165 C3 0.4659746000 2 H0_0 H 0.3608386757 0.0419954233 0.3921546814 H 0.3325750000 0 C0_0 C 0.4135814451 0.2080664825 0.5153362647 C2 0.5043514000 1 H1_0 H 0.7942115281 0.1779365550 -0.0216439053 H 0.0677642000 0 H2_0 H 0.7534288750 0.1278095269 -0.3245909381 H 0.0677642000 0 H3_0 H 0.8032338437 0.1027965753 0.0501451744 H 0.0677642000 0 H8_0 H 0.6292802196 0.2232654660 0.2734528436 H 0.1201610000 0 C3_0 C 0.1670210521 0.0706655398 0.5419617692 C3 -0.3694294000 2 C7_0 C 0.2090412841 0.1550099266 0.2255138325 C3 -0.1393062000 2 N2_0 N 0.3608614921 0.2395513595 0.6721292562 N -0.4826460000 1 N1_0 N 0.1962450767 0.0182054147 0.6977607457 N 0.6580224000 2 C4_0 C 0.0577041659 0.0896882659 0.5804549766 C3 -0.0094750000 2 C6_0 C 0.1009464938 0.1729720284 0.2653765922 C3 -0.1201610000 2 H7_0 H 0.2659534523 0.1801421590 0.0793966519 H 0.1201610000 0 O0_0 O 0.2866685010 -0.0059663681 0.6241592631 O1 -0.3770620000 2 O1_0 O 0.1328199798 -0.0023646363 0.9044363762 O1 -0.3770620000 2 C5_0 C 0.0244640595 0.1406073305 0.4437830706 C3 -0.1201610000 2 H4_0 H 0.0011791391 0.0633058829 0.7203717969 H 0.1201610000 0 H6_0 H 0.0743240592 0.2125967194 0.1518337607 H 0.1201610000 0 H5_0 H -0.0600457721 0.1556507282 0.4721581295 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_750 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8391510482 _cell_length_b 8.1317847903 _cell_length_c 19.7154078199 _cell_angle_alpha 97.6770791125 _cell_angle_beta 84.5935715804 _cell_angle_gamma 78.5324222838 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7492072815 0.2649655924 0.6778163596 S2 -0.0456008000 3 C8_0 C 0.8720903846 0.0636363620 0.6992294788 C3 0.4517458000 2 C11_0 C 0.9712930054 0.2021380598 0.5946006126 C3 0.0995224000 2 N0_0 N 0.7636766386 0.0133355880 0.7601743037 N -0.5066723000 2 C9_0 C 1.0793918518 -0.0482217200 0.6430121917 C3 -0.4854364000 2 C1_0 C 0.9811906723 0.3276588539 0.5461746389 C4 -0.1639421000 3 C10_0 C 1.1313717945 0.0332254137 0.5841107700 C3 -0.1193350000 2 C2_0 C 0.6088518195 0.1087976498 0.8224617016 C3 0.4659746000 2 H0_0 H 0.7803448880 -0.1151941158 0.7603047601 H 0.3325750000 0 C0_0 C 1.2222900369 -0.2211608159 0.6444326917 C2 0.5043514000 1 H1_0 H 1.0865378147 0.4357157708 0.5689996272 H 0.0677642000 0 H2_0 H 0.7135921172 0.3800518400 0.5332573916 H 0.0677642000 0 H3_0 H 1.1523083054 0.2662867339 0.4981041210 H 0.0677642000 0 H8_0 H 1.2858969786 -0.0330917412 0.5357217401 H 0.1201610000 0 C3_0 C 0.4582103790 0.0310488546 0.8759417468 C3 -0.3694294000 2 C7_0 C 0.5893216054 0.2853784179 0.8375366074 C3 -0.1393062000 2 N2_0 N 1.3453140498 -0.3649850144 0.6445759910 N -0.4826460000 1 N1_0 N 0.4470196507 -0.1459387660 0.8667078795 N 0.6580224000 2 C4_0 C 0.3068121370 0.1271246643 0.9402288287 C3 -0.0094750000 2 C6_0 C 0.4379757182 0.3779190215 0.9012454091 C3 -0.1201610000 2 H7_0 H 0.7050154317 0.3511467828 0.7995513912 H 0.1201610000 0 O0_0 O 0.2636564998 -0.1989972599 0.9113105229 O1 -0.3770620000 2 O1_0 O 0.6202853485 -0.2436491678 0.8138893274 O1 -0.3770620000 2 C5_0 C 0.2977753666 0.2989179827 0.9533681435 C3 -0.1201610000 2 H4_0 H 0.1972437019 0.0629676217 0.9793624736 H 0.1201610000 0 H6_0 H 0.4294240303 0.5140240100 0.9098480638 H 0.1201610000 0 H5_0 H 0.1838882683 0.3703656880 1.0038815868 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_751 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.5659501955 _cell_length_b 9.0061454119 _cell_length_c 39.9161509015 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.1483034202 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6102242813 0.8123193117 -0.5146802217 S2 -0.0456008000 3 C8_0 C -0.6281602084 0.6257709930 -0.5244183782 C3 0.4517458000 2 C11_0 C -0.6098448528 0.8607691054 -0.5568048036 C3 0.0995224000 2 N0_0 N -0.6324371557 0.5111258750 -0.5021456296 N -0.5066723000 2 C9_0 C -0.6356658890 0.6042683051 -0.5597268291 C3 -0.4854364000 2 C1_0 C -0.5923467711 1.0173639717 -0.5659637198 C4 -0.1639421000 3 C10_0 C -0.6252172245 0.7386881946 -0.5776252685 C3 -0.1193350000 2 C2_0 C -0.6297111377 0.5081785124 -0.4676887838 C3 0.4659746000 2 H0_0 H -0.6401469077 0.4051567888 -0.5124598406 H 0.3325750000 0 C0_0 C -0.6499000158 0.4645135334 -0.5757869605 C2 0.5043514000 1 H1_0 H -0.5119570459 1.0463369682 -0.5582244766 H 0.0677642000 0 H2_0 H -0.6347026894 1.0965977826 -0.5536790382 H 0.0677642000 0 H3_0 H -0.6155519754 1.0316223282 -0.5937623643 H 0.0677642000 0 H8_0 H -0.6295053916 0.7446322030 -0.6051525824 H 0.1201610000 0 C3_0 C -0.6366638372 0.3698616879 -0.4504084170 C3 -0.3694294000 2 C7_0 C -0.6204748395 0.6377925852 -0.4472997338 C3 -0.1393062000 2 N2_0 N -0.6613013856 0.3494418821 -0.5897363591 N -0.4826460000 1 N1_0 N -0.6427080651 0.2290118120 -0.4674883000 N 0.6580224000 2 C4_0 C -0.6376890448 0.3667498273 -0.4152883319 C3 -0.0094750000 2 C6_0 C -0.6202902442 0.6316447970 -0.4126826858 C3 -0.1201610000 2 H7_0 H -0.6142062730 0.7457485413 -0.4588072568 H 0.1201610000 0 O0_0 O -0.6423655589 0.2253565332 -0.4992509276 O1 -0.3770620000 2 O1_0 O -0.6481893883 0.1127146832 -0.4510652168 O1 -0.3770620000 2 C5_0 C -0.6300791348 0.4960427656 -0.3963341460 C3 -0.1201610000 2 H4_0 H -0.6462581663 0.2591406135 -0.4039506581 H 0.1201610000 0 H6_0 H -0.6126032980 0.7350876436 -0.3982185591 H 0.1201610000 0 H5_0 H -0.6323266463 0.4926188178 -0.3692272388 H 0.1201610000 0 N2_1 N -0.6642421342 0.8687768765 -0.6586839954 N -0.4826460000 1 C0_1 C -0.6493365720 0.9821797998 -0.6711116037 C2 0.5043514000 1 C9_1 C -0.6317101320 1.1198412372 -0.6854409149 C3 -0.4854364000 2 C8_1 C -0.6267394561 1.1386127202 -0.7199204731 C3 0.4517458000 2 C10_1 C -0.6171550150 1.2548907958 -0.6663183604 C3 -0.1193350000 2 S0_1 S -0.6060984842 1.3238332520 -0.7278443794 S2 -0.0456008000 3 N0_1 N -0.6311500862 1.0215647757 -0.7422692609 N -0.5066723000 2 C11_1 C -0.6024740372 1.3752919840 -0.6855811728 C3 0.0995224000 2 H8_1 H -0.6205688400 1.2626343865 -0.6393425728 H 0.1201610000 0 C2_1 C -0.6324684463 1.0166909824 -0.7766578073 C3 0.4659746000 2 H0_1 H -0.6293092224 0.9157721079 -0.7319689819 H 0.3325750000 0 C1_1 C -0.5880199343 1.5333063621 -0.6747049378 C4 -0.1639421000 3 C3_1 C -0.6252069487 0.8774943635 -0.7935611773 C3 -0.3694294000 2 C7_1 C -0.6419152856 1.1453295896 -0.7973459349 C3 -0.1393062000 2 H1_1 H -0.6512684456 1.6035414998 -0.6870825307 H 0.0677642000 0 H2_1 H -0.5820286737 1.5403615360 -0.6469339938 H 0.0677642000 0 H3_1 H -0.5196963890 1.5807866201 -0.6810864153 H 0.0677642000 0 N1_1 N -0.6206335808 0.7372537122 -0.7762196617 N 0.6580224000 2 C4_1 C -0.6240996955 0.8729332534 -0.8286783137 C3 -0.0094750000 2 C6_1 C -0.6414645942 1.1377120639 -0.8319155356 C3 -0.1201610000 2 H7_1 H -0.6532277030 1.2529312043 -0.7863971552 H 0.1201610000 0 O0_1 O -0.6204740287 0.7352845778 -0.7443982574 O1 -0.3770620000 2 O1_1 O -0.6173892402 0.6200920202 -0.7925273949 O1 -0.3770620000 2 C5_1 C -0.6311395518 1.0013958176 -0.8478908641 C3 -0.1201610000 2 H4_1 H -0.6186487955 0.7645345511 -0.8400928403 H 0.1201610000 0 H6_1 H -0.6519583153 1.2402490451 -0.8466571498 H 0.1201610000 0 H5_1 H -0.6307858234 0.9957932928 -0.8751309132 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_752 _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 8.2868274281 _cell_length_b 36.9046293917 _cell_length_c 3.8496974570 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1869943419 0.1137160463 0.8504235297 S2 -0.0456008000 3 C8_0 C 0.3780496837 0.1023964779 0.7092988072 C3 0.4517458000 2 C11_0 C 0.1398641814 0.0692211260 0.9562130593 C3 0.0995224000 2 N0_0 N 0.4973846861 0.1258101184 0.6005174870 N -0.5066723000 2 C9_0 C 0.4025553018 0.0649705940 0.7421267089 C3 -0.4854364000 2 C1_0 C -0.0231861419 0.0599635945 1.0921164063 C4 -0.1639421000 3 C10_0 C 0.2668449391 0.0466115615 0.8863834058 C3 -0.1193350000 2 C2_0 C 0.4901909697 0.1605356256 0.4790842543 C3 0.4659746000 2 H0_0 H 0.6148592643 0.1163116614 0.6077038637 H 0.3325750000 0 C0_0 C 0.5449628057 0.0480122817 0.6253621117 C2 0.5043514000 1 H1_0 H -0.1100184502 0.0552648165 0.8806300373 H 0.0677642000 0 H2_0 H -0.0725426444 0.0814479894 1.2578385633 H 0.0677642000 0 H3_0 H -0.0168797044 0.0350486793 1.2465970625 H 0.0677642000 0 H8_0 H 0.2643011188 0.0175254085 0.9313825339 H 0.1201610000 0 C3_0 C 0.6350723833 0.1800540183 0.3945443537 C3 -0.3694294000 2 C7_0 C 0.3423688070 0.1789662663 0.4247718825 C3 -0.1393062000 2 N2_0 N 0.6631593105 0.0345701709 0.5196286732 N -0.4826460000 1 N1_0 N 0.7929992258 0.1648241820 0.4354697831 N 0.6580224000 2 C4_0 C 0.6272366341 0.2158131076 0.2690162584 C3 -0.0094750000 2 C6_0 C 0.3383573115 0.2140050139 0.2994892957 C3 -0.1201610000 2 H7_0 H 0.2285550991 0.1652383048 0.4746786467 H 0.1201610000 0 O0_0 O 0.8063075573 0.1328506187 0.5538824777 O1 -0.3770620000 2 O1_0 O 0.9143521406 0.1831792996 0.3568907005 O1 -0.3770620000 2 C5_0 C 0.4811218178 0.2330775672 0.2232843374 C3 -0.1201610000 2 H4_0 H 0.7409578870 0.2292791106 0.2134832660 H 0.1201610000 0 H6_0 H 0.2209926126 0.2266939892 0.2605551754 H 0.1201610000 0 H5_0 H 0.4769413539 0.2609642745 0.1305857602 H 0.1201610000 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 7.6547762782 _cell_length_b 14.5671622326 _cell_length_c 21.7011543521 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.4481447655 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6985463958 0.9220777878 -0.6323939682 S2 -0.0456008000 3 C8_0 C -0.5820533515 0.8224124684 -0.6117829262 C3 0.4517458000 2 C11_0 C -0.7142036767 0.9501591085 -0.5555968755 C3 0.0995224000 2 N0_0 N -0.5237629642 0.7597847989 -0.6513075617 N -0.5066723000 2 C9_0 C -0.5585275414 0.8115038002 -0.5468942779 C3 -0.4854364000 2 C1_0 C -0.8071472001 1.0356760371 -0.5412854720 C4 -0.1639421000 3 C10_0 C -0.6346803674 0.8846029339 -0.5158940180 C3 -0.1193350000 2 C2_0 C -0.4925379537 0.7675829691 -0.7116860959 C3 0.4659746000 2 H0_0 H -0.4793410273 0.6972841970 -0.6322372564 H 0.3325750000 0 C0_0 C -0.4609197689 0.7388362520 -0.5159258763 C2 0.5043514000 1 H1_0 H -0.9504791714 1.0295259853 -0.5555929390 H 0.0677642000 0 H2_0 H -0.7628484618 1.0958247230 -0.5654645879 H 0.0677642000 0 H3_0 H -0.7824800777 1.0500228505 -0.4911583402 H 0.0677642000 0 H8_0 H -0.6265784384 0.8882882756 -0.4654766744 H 0.1201610000 0 C3_0 C -0.4112836511 0.6937200658 -0.7407416274 C3 -0.3694294000 2 C7_0 C -0.5357516366 0.8468051457 -0.7482495313 C3 -0.1393062000 2 N2_0 N -0.3770778869 0.6795972730 -0.4896571356 N -0.4826460000 1 N1_0 N -0.3604998011 0.6091257847 -0.7092372334 N 0.6580224000 2 C4_0 C -0.3760173237 0.7016750428 -0.8023107678 C3 -0.0094750000 2 C6_0 C -0.4988314273 0.8534178980 -0.8086430139 C3 -0.1201610000 2 H7_0 H -0.5986096626 0.9051735178 -0.7293638437 H 0.1201610000 0 O0_0 O -0.3914856021 0.5975274664 -0.6539553715 O1 -0.3770620000 2 O1_0 O -0.2870139942 0.5484767314 -0.7367521638 O1 -0.3770620000 2 C5_0 C -0.4177216183 0.7808455577 -0.8363144868 C3 -0.1201610000 2 H4_0 H -0.3141561484 0.6432430371 -0.8216596916 H 0.1201610000 0 H6_0 H -0.5344552171 0.9165540361 -0.8344551671 H 0.1201610000 0 H5_0 H -0.3876399335 0.7874093873 -0.8836226891 H 0.1201610000 0 H0_1 H -0.9920940341 0.7577956623 -0.6914660736 H 0.3325750000 0 N0_1 N -0.9492094986 0.6908688873 -0.6831038173 N -0.5066723000 2 C2_1 C -0.9041983945 0.6509585838 -0.7357681571 C3 0.4659746000 2 C8_1 C -0.9262474111 0.6610825432 -0.6223503700 C3 0.4517458000 2 C3_1 C -0.9054741789 0.7032541272 -0.7919112143 C3 -0.3694294000 2 C7_1 C -0.8570971511 0.5573952842 -0.7380193408 C3 -0.1393062000 2 S0_1 S -0.8032369747 0.5679266711 -0.5915300162 S2 -0.0456008000 3 C9_1 C -0.9901226958 0.7098676320 -0.5745611273 C3 -0.4854364000 2 N1_1 N -0.9639658102 0.7969609685 -0.7975827873 N 0.6580224000 2 C4_1 C -0.8480827839 0.6638798770 -0.8446015914 C3 -0.0094750000 2 C6_1 C -0.8041266480 0.5197638034 -0.7907566535 C3 -0.1201610000 2 H7_1 H -0.8708890515 0.5125465954 -0.6989189975 H 0.1201610000 0 C11_1 C -0.8342347088 0.5940699602 -0.5155361907 C3 0.0995224000 2 C0_1 C -1.0871274744 0.7916141641 -0.5863626596 C2 0.5043514000 1 C10_1 C -0.9373449020 0.6705870610 -0.5143743615 C3 -0.1193350000 2 O0_1 O -1.0150146323 0.8355711606 -0.7510071734 O1 -0.3770620000 2 O1_1 O -0.9647850595 0.8382529983 -0.8478237485 O1 -0.3770620000 2 C5_1 C -0.7946796720 0.5733420514 -0.8439453788 C3 -0.1201610000 2 H4_1 H -0.8476480893 0.7073250363 -0.8853385691 H 0.1201610000 0 H6_1 H -0.7730498490 0.4469568316 -0.7912739680 H 0.1201610000 0 C1_1 C -0.7505404386 0.5363652706 -0.4626149176 C4 -0.1639421000 3 N2_1 N -1.1658357380 0.8600046331 -0.5978532548 N -0.4826460000 1 H8_1 H -0.9784444284 0.6972915189 -0.4719396419 H 0.1201610000 0 H5_1 H -0.7506626907 0.5419116873 -0.8844831613 H 0.1201610000 0 H1_1 H -0.6072793691 0.5491070482 -0.4531385411 H 0.0677642000 0 H2_1 H -0.7684322607 0.4627371570 -0.4721310406 H 0.0677642000 0 H3_1 H -0.8076510604 0.5531258901 -0.4205139056 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_754 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.3237840454 _cell_length_b 3.9322185392 _cell_length_c 24.1222813795 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.5944151959 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4886543951 0.5131138308 -0.1623145811 S2 -0.0456008000 3 C8_0 C 0.5493159860 0.6856835451 -0.1833966887 C3 0.4517458000 2 C11_0 C 0.4564441439 0.5462354873 -0.0743819520 C3 0.0995224000 2 N0_0 N 0.5899397012 0.7537030113 -0.2519024750 N -0.5066723000 2 C9_0 C 0.5450671198 0.7577697744 -0.1236407640 C3 -0.4854364000 2 C1_0 C 0.3981797998 0.4449290836 -0.0228255208 C4 -0.1639421000 3 C10_0 C 0.4919437397 0.6761755359 -0.0624115966 C3 -0.1193350000 2 C2_0 C 0.6457738153 0.7199230373 -0.2891293604 C3 0.4659746000 2 H0_0 H 0.5787749369 0.8476286708 -0.2819540771 H 0.3325750000 0 C0_0 C 0.5854763581 0.9184890504 -0.1212904338 C2 0.5043514000 1 H1_0 H 0.3860279925 0.4996962773 0.0290882003 H 0.0677642000 0 H2_0 H 0.3918391473 0.1733784879 -0.0261880489 H 0.0677642000 0 H3_0 H 0.3708098342 0.5823595926 -0.0307822099 H 0.0677642000 0 H8_0 H 0.4801268727 0.7230544048 -0.0108253472 H 0.1201610000 0 C3_0 C 0.6809741259 0.8394498768 -0.3587516069 C3 -0.3694294000 2 C7_0 C 0.6709873653 0.5609530924 -0.2621315318 C3 -0.1393062000 2 N2_0 N 0.6177882329 1.0552524727 -0.1172538862 N -0.4826460000 1 N1_0 N 0.6602642621 1.0034037031 -0.3921487814 N 0.6580224000 2 C4_0 C 0.7382018481 0.8039722083 -0.3975928136 C3 -0.0094750000 2 C6_0 C 0.7273821542 0.5282902925 -0.3013305832 C3 -0.1201610000 2 H7_0 H 0.6456948900 0.4570712543 -0.2102443764 H 0.1201610000 0 O0_0 O 0.6087276970 1.0393328429 -0.3595853270 O1 -0.3770620000 2 O1_0 O 0.6927809445 1.1086135047 -0.4521086261 O1 -0.3770620000 2 C5_0 C 0.7615603289 0.6511574548 -0.3692310836 C3 -0.1201610000 2 H4_0 H 0.7628815354 0.9010134611 -0.4500317680 H 0.1201610000 0 H6_0 H 0.7454533069 0.4000888296 -0.2791335496 H 0.1201610000 0 H5_0 H 0.8057768986 0.6240763250 -0.3986222564 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_755 _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 40.7420629996 _cell_length_b 3.8415500115 _cell_length_c 15.0814685106 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.3118320390 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8387843409 0.9280938639 -0.7953174326 S2 -0.0456008000 3 C8_0 C -0.8488795624 1.0484895308 -0.9014919329 C3 0.4517458000 2 C11_0 C -0.7981466907 1.0585022104 -0.8107649982 C3 0.0995224000 2 N0_0 N -0.8786541940 1.0129982078 -0.9404850902 N -0.5066723000 2 C9_0 C -0.8214377736 1.1916416203 -0.9466822069 C3 -0.4854364000 2 C1_0 C -0.7742246633 1.0238325852 -0.7383494839 C4 -0.1639421000 3 C10_0 C -0.7929133513 1.1917252551 -0.8940817620 C3 -0.1193350000 2 C2_0 C -0.9080041222 0.8768574765 -0.9103888180 C3 0.4659746000 2 H0_0 H -0.8800199612 1.0958928234 -1.0057803509 H 0.3325750000 0 C0_0 C -0.8225549476 1.3286748964 -1.0330684669 C2 0.5043514000 1 H1_0 H -0.7698287269 0.7505781972 -0.7209884808 H 0.0677642000 0 H2_0 H -0.7834300471 1.1560100575 -0.6779602226 H 0.0677642000 0 H3_0 H -0.7507410155 1.1415263318 -0.7596668453 H 0.0677642000 0 H8_0 H -0.7692631632 1.2881146402 -0.9184335560 H 0.1201610000 0 C3_0 C -0.9351503097 0.8574312266 -0.9687070590 C3 -0.3694294000 2 C7_0 C -0.9134519079 0.7499823760 -0.8232592018 C3 -0.1393062000 2 N2_0 N -0.8236880055 1.4494478939 -1.1042894688 N -0.4826460000 1 N1_0 N -0.9334052055 0.9794220830 -1.0586730463 N 0.6580224000 2 C4_0 C -0.9654439432 0.7196096432 -0.9389283273 C3 -0.0094750000 2 C6_0 C -0.9434068805 0.6104513143 -0.7958524457 C3 -0.1201610000 2 H7_0 H -0.8941500804 0.7641902742 -0.7751357893 H 0.1201610000 0 O0_0 O -0.9575731019 0.9393927384 -1.1065609211 O1 -0.3770620000 2 O1_0 O -0.9074659797 1.1284994842 -1.0877697333 O1 -0.3770620000 2 C5_0 C -0.9697784750 0.5946041824 -0.8536134286 C3 -0.1201610000 2 H4_0 H -0.9853335096 0.7190665901 -0.9852968331 H 0.1201610000 0 H6_0 H -0.9462421594 0.5157572213 -0.7279853305 H 0.1201610000 0 H5_0 H -0.9934082304 0.4867268581 -0.8323077794 H 0.1201610000 0 H4_1 H -0.7332940340 0.6498897869 -0.8911757427 H 0.1201610000 0 C4_1 C -0.7148203069 0.7475600747 -0.9382877146 C3 -0.0094750000 2 C3_1 C -0.6832763134 0.8081917286 -0.9065796238 C3 -0.3694294000 2 C5_1 C -0.7219060092 0.8163464213 -1.0254762163 C3 -0.1201610000 2 N1_1 N -0.6781303111 0.7220725391 -0.8153783051 N 0.6580224000 2 C2_1 C -0.6577418309 0.9449454338 -0.9637737338 C3 0.4659746000 2 C6_1 C -0.6970799756 0.9501999285 -1.0824246120 C3 -0.1201610000 2 H5_1 H -0.7465367120 0.7711974150 -1.0492761577 H 0.1201610000 0 O0_1 O -0.6995958366 0.5520537093 -0.7734285424 O1 -0.3770620000 2 O1_1 O -0.6520282909 0.8201002034 -0.7795350764 O1 -0.3770620000 2 N0_1 N -0.6270910873 1.0082151423 -0.9319629929 N -0.5066723000 2 C7_1 C -0.6658287526 1.0126129689 -1.0525553703 C3 -0.1393062000 2 H6_1 H -0.7022757224 1.0136185851 -1.1509129475 H 0.1201610000 0 C8_1 C -0.5978402511 1.0676201516 -0.9771913049 C3 0.4517458000 2 H0_1 H -0.6264450551 0.9800308714 -0.8638222851 H 0.3325750000 0 H7_1 H -0.6476482857 1.1265822782 -1.0982619990 H 0.1201610000 0 S0_1 S -0.5883050215 0.9455548845 -1.0852947646 S2 -0.0456008000 3 C9_1 C -0.5702245575 1.2065743998 -0.9368935556 C3 -0.4854364000 2 C11_1 C -0.5475786935 1.0734556965 -1.0770848149 C3 0.0995224000 2 C0_1 C -0.5711889185 1.3381908580 -0.8497459184 C2 0.5043514000 1 C10_1 C -0.5418432607 1.2053445975 -0.9946936095 C3 -0.1193350000 2 C1_1 C -0.5240587454 1.0426758028 -1.1542077081 C4 -0.1639421000 3 N2_1 N -0.5723422494 1.4530042517 -0.7777540844 N -0.4826460000 1 H8_1 H -0.5180773970 1.3034008240 -0.9753558471 H 0.1201610000 0 H1_1 H -0.5003461865 1.1562068206 -1.1370785020 H 0.0677642000 0 H2_1 H -0.5334084319 1.1793053010 -1.2122188853 H 0.0677642000 0 H3_1 H -0.5200016995 0.7703854428 -1.1737923990 H 0.0677642000 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 3.9413664169 _cell_length_b 7.1923905459 _cell_length_c 42.1601347817 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.2826704644 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0493952772 0.9336667514 -0.1597309853 S2 -0.0456008000 3 C8_0 C 0.0994598883 0.7179452832 -0.1497992485 C3 0.4517458000 2 C11_0 C 0.1082924976 0.9081706135 -0.1997684439 C3 0.0995224000 2 N0_0 N 0.0609567386 0.6344845206 -0.1203792645 N -0.5066723000 2 C9_0 C 0.2733167985 0.6315153508 -0.1768242366 C3 -0.4854364000 2 C1_0 C 0.0529046535 1.0536544687 -0.2237985311 C4 -0.1639421000 3 C10_0 C 0.2739592639 0.7419258200 -0.2049164575 C3 -0.1193350000 2 C2_0 C -0.0977093297 0.6902592668 -0.0912926361 C3 0.4659746000 2 H0_0 H 0.1669071638 0.5029950020 -0.1189496553 H 0.3325750000 0 C0_0 C 0.4318518812 0.4568042964 -0.1757112398 C2 0.5043514000 1 H1_0 H 0.1835539218 1.1843324393 -0.2192290510 H 0.0677642000 0 H2_0 H -0.2192438536 1.0870594266 -0.2232745443 H 0.0677642000 0 H3_0 H 0.1477773622 1.0028672468 -0.2477678814 H 0.0677642000 0 H8_0 H 0.3952233975 0.6982232220 -0.2282006543 H 0.1201610000 0 C3_0 C -0.0964120752 0.5707279895 -0.0640390235 C3 -0.3694294000 2 C7_0 C -0.2670576763 0.8627902705 -0.0861509849 C3 -0.1393062000 2 N2_0 N 0.5668604677 0.3122684187 -0.1744603058 N -0.4826460000 1 N1_0 N 0.0720028139 0.3936725088 -0.0654533845 N 0.6580224000 2 C4_0 C -0.2567366851 0.6256114437 -0.0339802083 C3 -0.0094750000 2 C6_0 C -0.4266343615 0.9131397136 -0.0563685459 C3 -0.1201610000 2 H7_0 H -0.2755123379 0.9600013739 -0.1057927746 H 0.1201610000 0 O0_0 O 0.2243041236 0.3361713253 -0.0918205241 O1 -0.3770620000 2 O1_0 O 0.0690730513 0.2993160980 -0.0405689769 O1 -0.3770620000 2 C5_0 C -0.4229170445 0.7943192164 -0.0299562635 C3 -0.1201610000 2 H4_0 H -0.2431760132 0.5313448534 -0.0140546836 H 0.1201610000 0 H6_0 H -0.5586531554 1.0464767957 -0.0537615392 H 0.1201610000 0 H5_0 H -0.5500585212 0.8330517397 -0.0065713765 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_757 _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 7.4091897481 _cell_length_b 14.2145712901 _cell_length_c 22.9984515212 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0255692493 0.2997149002 0.6492806322 S2 -0.0456008000 3 C8_0 C -0.0529405047 0.4132510361 0.6567311367 C3 0.4517458000 2 C11_0 C 0.0329549209 0.3067817469 0.5739396402 C3 0.0995224000 2 N0_0 N -0.0895833087 0.4598226759 0.7075185559 N -0.5066723000 2 C9_0 C -0.0760588012 0.4545829864 0.6017265198 C3 -0.4854364000 2 C1_0 C 0.0983338468 0.2257131399 0.5385705389 C4 -0.1639421000 3 C10_0 C -0.0265831807 0.3928042569 0.5553856329 C3 -0.1193350000 2 C2_0 C -0.0711366021 0.4340091517 0.7646762249 C3 0.4659746000 2 H0_0 H -0.1430823152 0.5271012231 0.7039429325 H 0.3325750000 0 C0_0 C -0.1432115185 0.5463463270 0.5939774247 C2 0.5043514000 1 H1_0 H -0.0019736369 0.1685455466 0.5384724527 H 0.0677642000 0 H2_0 H 0.2252554523 0.1972185545 0.5559216108 H 0.0677642000 0 H3_0 H 0.1222898543 0.2491923808 0.4937563237 H 0.0677642000 0 H8_0 H -0.0334074478 0.4121631136 0.5097076801 H 0.1201610000 0 C3_0 C -0.1293960043 0.4968767533 0.8097493170 C3 -0.3694294000 2 C7_0 C 0.0032933398 0.3472358530 0.7827155246 C3 -0.1393062000 2 N2_0 N -0.2004563711 0.6225017844 0.5873419691 N -0.4826460000 1 N1_0 N -0.2195604840 0.5840325992 0.7978401054 N 0.6580224000 2 C4_0 C -0.1060221349 0.4735435383 0.8686736274 C3 -0.0094750000 2 C6_0 C 0.0239722633 0.3253225906 0.8409925753 C3 -0.1201610000 2 H7_0 H 0.0470910511 0.2956660949 0.7508257323 H 0.1201610000 0 O0_0 O -0.2296757858 0.6137704460 0.7458723174 O1 -0.3770620000 2 O1_0 O -0.2885272169 0.6286782132 0.8388747443 O1 -0.3770620000 2 C5_0 C -0.0288483302 0.3889829846 0.8844980348 C3 -0.1201610000 2 H4_0 H -0.1515602345 0.5241204866 0.9009186405 H 0.1201610000 0 H6_0 H 0.0818965857 0.2575294970 0.8528965799 H 0.1201610000 0 H5_0 H -0.0107620201 0.3716114104 0.9302120336 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_758 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.5699570701 _cell_length_b 19.9977285407 _cell_length_c 15.7315095882 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.2835505300 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7213034307 0.0716043737 0.0818583248 S2 -0.0456008000 3 C8_0 C -0.6017419969 0.0804445254 0.1752592041 C3 0.4517458000 2 C11_0 C -0.6728342424 -0.0131483704 0.0740376797 C3 0.0995224000 2 N0_0 N -0.5928792964 0.1368772960 0.2250646139 N -0.5066723000 2 C9_0 C -0.5272199768 0.0190314626 0.1988559024 C3 -0.4854364000 2 C1_0 C -0.7465604405 -0.0529927470 0.0021946457 C4 -0.1639421000 3 C10_0 C -0.5687280785 -0.0335398968 0.1404964993 C3 -0.1193350000 2 C2_0 C -0.6304761898 0.2020912691 0.2049399324 C3 0.4659746000 2 H0_0 H -0.5671671443 0.1307738785 0.2892266405 H 0.3325750000 0 C0_0 C -0.4278127975 0.0117193435 0.2741603557 C2 0.5043514000 1 H1_0 H -0.8844111912 -0.0673154155 0.0148225395 H 0.0677642000 0 H2_0 H -0.6688998727 -0.0987467257 -0.0067199717 H 0.0677642000 0 H3_0 H -0.7464093462 -0.0248989923 -0.0576510251 H 0.0677642000 0 H8_0 H -0.5200193148 -0.0844367846 0.1473625203 H 0.1201610000 0 C3_0 C -0.6468553277 0.2519178251 0.2698750236 C3 -0.3694294000 2 C7_0 C -0.6513111638 0.2237719292 0.1200481082 C3 -0.1393062000 2 N2_0 N -0.3471075034 0.0070850778 0.3376247702 N -0.4826460000 1 N1_0 N -0.6161684103 0.2379095091 0.3581299149 N 0.6580224000 2 C4_0 C -0.6941515490 0.3179673737 0.2491762846 C3 -0.0094750000 2 C6_0 C -0.6929039427 0.2894045393 0.1009483455 C3 -0.1201610000 2 H7_0 H -0.6276117427 0.1892869957 0.0678971394 H 0.1201610000 0 O0_0 O -0.5758959577 0.1788297678 0.3805168272 O1 -0.3770620000 2 O1_0 O -0.6289675017 0.2839174339 0.4110971856 O1 -0.3770620000 2 C5_0 C -0.7190181989 0.3368508935 0.1655643627 C3 -0.1201610000 2 H4_0 H -0.7127781385 0.3532068819 0.3010420892 H 0.1201610000 0 H6_0 H -0.7012233799 0.3037461399 0.0342180068 H 0.1201610000 0 H5_0 H -0.7536585050 0.3883292791 0.1503215458 H 0.1201610000 0 O1_1 O -1.1279067028 0.1384379844 0.1588441373 O1 -0.3770620000 2 N1_1 N -1.1565489967 0.1942232536 0.1944653793 N 0.6580224000 2 O0_1 O -1.2131457817 0.2431805310 0.1532318030 O1 -0.3770620000 2 C3_1 C -1.1228192927 0.2012373666 0.2837403878 C3 -0.3694294000 2 C2_1 C -1.0451834559 0.1489551105 0.3340781618 C3 0.4659746000 2 C4_1 C -1.1690149943 0.2628169636 0.3207347174 C3 -0.0094750000 2 N0_1 N -1.0008309816 0.0889287231 0.2980545589 N -0.5066723000 2 C7_1 C -1.0195255043 0.1629629020 0.4213558465 C3 -0.1393062000 2 C5_1 C -1.1409281198 0.2746236206 0.4060679879 C3 -0.1201610000 2 H4_1 H -1.2291974345 0.3003471162 0.2799098889 H 0.1201610000 0 C8_1 C -0.9235414466 0.0328360037 0.3321509782 C3 0.4517458000 2 H0_1 H -1.0422764733 0.0862189606 0.2353567669 H 0.3325750000 0 C6_1 C -1.0661877827 0.2238533950 0.4563322371 C3 -0.1201610000 2 H7_1 H -0.9673467634 0.1242209579 0.4629576342 H 0.1201610000 0 H5_1 H -1.1770213737 0.3223068177 0.4341924404 H 0.1201610000 0 S0_1 S -0.7994135812 0.0288214915 0.4245922989 S2 -0.0456008000 3 C9_1 C -0.9269472386 -0.0300469861 0.2926921789 C3 -0.4854364000 2 H6_1 H -1.0482299818 0.2320062332 0.5243076948 H 0.1201610000 0 C11_1 C -0.7513523959 -0.0554734708 0.4112425595 C3 0.0995224000 2 C0_1 C -1.0173109830 -0.0427155302 0.2158452182 C2 0.5043514000 1 C10_1 C -0.8293433686 -0.0794681204 0.3387927840 C3 -0.1193350000 2 C1_1 C -0.6313595326 -0.0903931208 0.4718963014 C4 -0.1639421000 3 N2_1 N -1.0933261512 -0.0539013893 0.1523389039 N -0.4826460000 1 H8_1 H -0.8186782581 -0.1314752466 0.3192401046 H 0.1201610000 0 H1_1 H -0.4937600576 -0.0749903249 0.4610464351 H 0.0677642000 0 H2_1 H -0.6394530409 -0.1445989412 0.4623952909 H 0.0677642000 0 H3_1 H -0.6622497835 -0.0789925761 0.5383845109 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 8.2046498660 _cell_length_b 7.9407722700 _cell_length_c 20.9025717798 _cell_angle_alpha 84.3032067656 _cell_angle_beta 87.2210780491 _cell_angle_gamma 61.5317132141 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2419015799 0.8712485252 0.7014555356 S2 -0.0456008000 3 C8_0 C 0.4102028054 0.6806133514 0.7480050344 C3 0.4517458000 2 C11_0 C 0.3853800507 0.8255279364 0.6340339824 C3 0.0995224000 2 N0_0 N 0.3972953347 0.6207501549 0.8108875166 N -0.5066723000 2 C9_0 C 0.5716138581 0.5840183732 0.7114900642 C3 -0.4854364000 2 C1_0 C 0.3165232232 0.9468338299 0.5721464092 C4 -0.1639421000 3 C10_0 C 0.5547686882 0.6695281773 0.6471458681 C3 -0.1193350000 2 C2_0 C 0.2618034630 0.6957121606 0.8564522995 C3 0.4659746000 2 H0_0 H 0.5111059113 0.4969012341 0.8297694456 H 0.3325750000 0 C0_0 C 0.7261861795 0.4155931636 0.7367063115 C2 0.5043514000 1 H1_0 H 0.2674264505 1.0999023482 0.5775493300 H 0.0677642000 0 H2_0 H 0.2002311463 0.9358981247 0.5526955835 H 0.0677642000 0 H3_0 H 0.4294059439 0.8998205620 0.5366768629 H 0.0677642000 0 H8_0 H 0.6657305512 0.6138363119 0.6119454883 H 0.1201610000 0 C3_0 C 0.2826237801 0.5942295727 0.9187894817 C3 -0.3694294000 2 C7_0 C 0.0994996604 0.8732096848 0.8456802475 C3 -0.1393062000 2 N2_0 N 0.8497003826 0.2736778106 0.7592548419 N -0.4826460000 1 N1_0 N 0.4448625740 0.4179220964 0.9371036903 N 0.6580224000 2 C4_0 C 0.1434688851 0.6674193326 0.9658301339 C3 -0.0094750000 2 C6_0 C -0.0341386592 0.9442639857 0.8929026295 C3 -0.1201610000 2 H7_0 H 0.0771860705 0.9614807818 0.8004143588 H 0.1201610000 0 O0_0 O 0.5810299231 0.3533948135 0.8985423442 O1 -0.3770620000 2 O1_0 O 0.4506697155 0.3306921905 0.9906329393 O1 -0.3770620000 2 C5_0 C -0.0143352780 0.8405801920 0.9531230267 C3 -0.1201610000 2 H4_0 H 0.1670658958 0.5851120242 1.0123811408 H 0.1201610000 0 H6_0 H -0.1558266243 1.0837301418 0.8832018521 H 0.1201610000 0 H5_0 H -0.1207454135 0.8989579426 0.9897528991 H 0.1201610000 0 O0_1 O -0.1782617772 0.8400901328 0.7278493488 O1 -0.3770620000 2 N1_1 N -0.2280098147 0.8028016989 0.7834851379 N 0.6580224000 2 O1_1 O -0.1312310760 0.6489457181 0.8159502801 O1 -0.3770620000 2 C3_1 C -0.4000458341 0.9421858445 0.8097598075 C3 -0.3694294000 2 C2_1 C -0.5299092753 1.1117003017 0.7727097223 C3 0.4659746000 2 C4_1 C -0.4382174285 0.9024072105 0.8740157828 C3 -0.0094750000 2 N0_1 N -0.4904665756 1.1486128583 0.7099427574 N -0.5066723000 2 C7_1 C -0.6959590757 1.2340026751 0.8035591504 C3 -0.1393062000 2 C5_1 C -0.6019377216 1.0256260640 0.9028001623 C3 -0.1201610000 2 H4_1 H -0.3360256458 0.7719925170 0.9002902881 H 0.1201610000 0 C8_1 C -0.5989147178 1.2804247501 0.6623305171 C3 0.4517458000 2 H0_1 H -0.3560452666 1.0512190498 0.6979710098 H 0.3325750000 0 C6_1 C -0.7310529815 1.1913015671 0.8669026535 C3 -0.1201610000 2 H7_1 H -0.7992359034 1.3659115935 0.7782038273 H 0.1201610000 0 H5_1 H -0.6278065731 0.9909161293 0.9526136604 H 0.1201610000 0 S0_1 S -0.8373679252 1.4201353624 0.6636573505 S2 -0.0456008000 3 C9_1 C -0.5279465170 1.3137844689 0.6027280627 C3 -0.4854364000 2 H6_1 H -0.8618965689 1.2902246876 0.8883216966 H 0.1201610000 0 C11_1 C -0.8440089484 1.5228204186 0.5856806941 C3 0.0995224000 2 C0_1 C -0.3365854324 1.2302496750 0.5896295296 C2 0.5043514000 1 C10_1 C -0.6698204838 1.4508132416 0.5597802040 C3 -0.1193350000 2 C1_1 C -1.0229688138 1.6724900312 0.5563371526 C4 -0.1639421000 3 N2_1 N -0.1770618382 1.1643637992 0.5792817456 N -0.4826460000 1 H8_1 H -0.6425650083 1.4981352732 0.5117608013 H 0.1201610000 0 H1_1 H -1.1122870799 1.6113463649 0.5447575548 H 0.0677642000 0 H2_1 H -1.1005672400 1.7868086201 0.5883754564 H 0.0677642000 0 H3_1 H -0.9949272586 1.7386044987 0.5114746748 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_760 _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 15.0565210253 _cell_length_b 7.7226962669 _cell_length_c 21.3735435325 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.3139329934 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0753012559 0.1636702225 -0.1897301625 S2 -0.0456008000 3 C8_0 C 0.1766188018 0.1209454193 -0.1711216865 C3 0.4517458000 2 C11_0 C 0.0083833060 0.1869947748 -0.1072887502 C3 0.0995224000 2 N0_0 N 0.2621771266 0.0766301769 -0.2149046955 N -0.5066723000 2 C9_0 C 0.1587733148 0.1309753843 -0.1025966608 C3 -0.4854364000 2 C1_0 C -0.0939642609 0.2229415995 -0.0889212133 C4 -0.1639421000 3 C10_0 C 0.0628899433 0.1687067965 -0.0673578810 C3 -0.1193350000 2 C2_0 C 0.2946197468 0.0718183125 -0.2825171904 C3 0.4659746000 2 H0_0 H 0.3126950059 0.0340891070 -0.1950590537 H 0.3325750000 0 C0_0 C 0.2282265804 0.1062076731 -0.0723090413 C2 0.5043514000 1 H1_0 H -0.1285770613 0.1877729279 -0.0370316982 H 0.0677642000 0 H2_0 H -0.1263374871 0.1478680752 -0.1194680343 H 0.0677642000 0 H3_0 H -0.1085106029 0.3603626092 -0.0944430136 H 0.0677642000 0 H8_0 H 0.0367488081 0.1844016997 -0.0140372381 H 0.1201610000 0 C3_0 C 0.3866267054 0.0057759667 -0.3165134791 C3 -0.3694294000 2 C7_0 C 0.2416935509 0.1305721416 -0.3223695060 C3 -0.1393062000 2 N2_0 N 0.2859489637 0.0862060781 -0.0470342792 N -0.4826460000 1 N1_0 N 0.4471964733 -0.0620157448 -0.2827648648 N 0.6580224000 2 C4_0 C 0.4212888958 0.0015399288 -0.3858474435 C3 -0.0094750000 2 C6_0 C 0.2766355289 0.1211644716 -0.3906158554 C3 -0.1201610000 2 H7_0 H 0.1728052134 0.1877321852 -0.2997052629 H 0.1201610000 0 O0_0 O 0.4197050576 -0.0627278256 -0.2200382919 O1 -0.3770620000 2 O1_0 O 0.5253323808 -0.1213884088 -0.3152069282 O1 -0.3770620000 2 C5_0 C 0.3667655374 0.0562396202 -0.4230358252 C3 -0.1201610000 2 H4_0 H 0.4924920055 -0.0450308946 -0.4085555406 H 0.1201610000 0 H6_0 H 0.2331274939 0.1663916327 -0.4194323489 H 0.1201610000 0 H5_0 H 0.3924036147 0.0471521806 -0.4766168640 H 0.1201610000 0 N1_1 N -0.0109288701 -0.2195077637 -0.2053098522 N 0.6580224000 2 O0_1 O 0.0160910050 -0.2172179844 -0.2680083401 O1 -0.3770620000 2 O1_1 O -0.0887041504 -0.1598143066 -0.1723593136 O1 -0.3770620000 2 C3_1 C 0.0498402442 -0.2899651797 -0.1721217635 C3 -0.3694294000 2 C2_1 C 0.1411088608 -0.3583793874 -0.2067961090 C3 0.4659746000 2 C4_1 C 0.0157685740 -0.2878002421 -0.1027185942 C3 -0.0094750000 2 N0_1 N 0.1730227014 -0.3619667398 -0.2744772669 N -0.5066723000 2 C7_1 C 0.1939388566 -0.4215720158 -0.1675754232 C3 -0.1393062000 2 C5_1 C 0.0700615593 -0.3487262933 -0.0662687261 C3 -0.1201610000 2 H4_1 H -0.0549793070 -0.2396289296 -0.0793176527 H 0.1201610000 0 C8_1 C 0.2587764776 -0.4037999325 -0.3186255034 C3 0.4517458000 2 H0_1 H 0.1226192953 -0.3169337385 -0.2939351187 H 0.3325750000 0 C6_1 C 0.1593970060 -0.4162497334 -0.0992632769 C3 -0.1201610000 2 H7_1 H 0.2620724203 -0.4810683946 -0.1907825138 H 0.1201610000 0 H5_1 H 0.0434568933 -0.3472144303 -0.0125521549 H 0.1201610000 0 S0_1 S 0.3603089981 -0.4462010868 -0.3001536640 S2 -0.0456008000 3 C9_1 C 0.2771592230 -0.4090405062 -0.3873187204 C3 -0.4854364000 2 H6_1 H 0.2014805415 -0.4692057144 -0.0707317026 H 0.1201610000 0 C11_1 C 0.4281835613 -0.4610256606 -0.3826731149 C3 0.0995224000 2 C0_1 C 0.2073426868 -0.3957717850 -0.4179629419 C2 0.5043514000 1 C10_1 C 0.3739945780 -0.4386824897 -0.4226557542 C3 -0.1193350000 2 C1_1 C 0.5309153813 -0.4945185051 -0.4007638184 C4 -0.1639421000 3 N2_1 N 0.1498144728 -0.3908677110 -0.4440743570 N -0.4826460000 1 H8_1 H 0.4016790100 -0.4420612851 -0.4763161518 H 0.1201610000 0 H1_1 H 0.5603887412 -0.4339716886 -0.3653908473 H 0.0677642000 0 H2_1 H 0.5672647663 -0.4406650166 -0.4498584935 H 0.0677642000 0 H3_1 H 0.5468740494 -0.6337063708 -0.4021123262 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_761 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.0689881162 _cell_length_b 3.8728588210 _cell_length_c 15.0861307335 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.0598267033 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5934497761 -0.0600188110 -0.0964287165 S2 -0.0456008000 3 C8_0 C -0.6035012382 0.0660735214 -0.1969942947 C3 0.4517458000 2 C11_0 C -0.5535094724 0.0797603213 -0.1304580180 C3 0.0995224000 2 N0_0 N -0.6325849027 0.0195137212 -0.2228283220 N -0.5066723000 2 C9_0 C -0.5766208264 0.2189369843 -0.2542734602 C3 -0.4854364000 2 C1_0 C -0.5299730480 0.0378197309 -0.0696677063 C4 -0.1639421000 3 C10_0 C -0.5485181621 0.2229363777 -0.2151127079 C3 -0.1193350000 2 C2_0 C -0.6613283396 -0.1239641016 -0.1789770562 C3 0.4659746000 2 H0_0 H -0.6334952653 0.0885898128 -0.2887180496 H 0.3325750000 0 C0_0 C -0.5778728182 0.3530089557 -0.3401909132 C2 0.5043514000 1 H1_0 H -0.5265726616 -0.2350547326 -0.0541262088 H 0.0677642000 0 H2_0 H -0.5385563748 0.1709913656 -0.0047938567 H 0.0677642000 0 H3_0 H -0.5062862024 0.1446771947 -0.1025065855 H 0.0677642000 0 H8_0 H -0.5255622571 0.3351415174 -0.2492786286 H 0.1201610000 0 C3_0 C -0.6871547825 -0.1766487855 -0.2265793915 C3 -0.3694294000 2 C7_0 C -0.6673353083 -0.2256675079 -0.0871060271 C3 -0.1393062000 2 N2_0 N -0.5793321270 0.4671647234 -0.4111948843 N -0.4826460000 1 N1_0 N -0.6849470546 -0.0721597024 -0.3188108104 N 0.6580224000 2 C4_0 C -0.7165235833 -0.3306392951 -0.1831553267 C3 -0.0094750000 2 C6_0 C -0.6964835317 -0.3759504169 -0.0456907372 C3 -0.1201610000 2 H7_0 H -0.6493555777 -0.1787345087 -0.0460702456 H 0.1201610000 0 O0_0 O -0.6598354437 0.0863129557 -0.3601293893 O1 -0.3770620000 2 O1_0 O -0.7080268320 -0.1355898927 -0.3566072257 O1 -0.3770620000 2 C5_0 C -0.7212849848 -0.4316714339 -0.0936936723 C3 -0.1201610000 2 H4_0 H -0.7354097711 -0.3662875304 -0.2217554611 H 0.1201610000 0 H6_0 H -0.6999771849 -0.4487399936 0.0254036895 H 0.1201610000 0 H5_0 H -0.7442497013 -0.5490278162 -0.0613798954 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_762 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.0976553748 _cell_length_b 9.0510782035 _cell_length_c 23.2176840376 _cell_angle_alpha 90.0000000000 _cell_angle_beta 127.0420625811 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0960437206 0.1929508792 0.2163083409 S2 -0.0456008000 3 C8_0 C 0.1077488845 0.3772601051 0.2014731990 C3 0.4517458000 2 C11_0 C 0.0522600211 0.1399480729 0.1314700178 C3 0.0995224000 2 N0_0 N 0.1323429098 0.4940975631 0.2463709060 N -0.5066723000 2 C9_0 C 0.0790811265 0.3949442978 0.1326067350 C3 -0.4854364000 2 C1_0 C 0.0266629574 -0.0178881328 0.1090320040 C4 -0.1639421000 3 C10_0 C 0.0473148134 0.2592892177 0.0935649172 C3 -0.1193350000 2 C2_0 C 0.1633934342 0.4977708495 0.3147977011 C3 0.4659746000 2 H0_0 H 0.1199679706 0.5992375359 0.2254233228 H 0.3325750000 0 C0_0 C 0.0776092255 0.5326968305 0.1039373509 C2 0.5043514000 1 H1_0 H 0.1058106374 -0.0878993255 0.1417462353 H 0.0677642000 0 H2_0 H -0.0066413281 -0.0277962218 0.0526452187 H 0.0677642000 0 H3_0 H -0.0398373887 -0.0639392564 0.1143061536 H 0.0677642000 0 H8_0 H 0.0205496112 0.2534129407 0.0387333840 H 0.1201610000 0 C3_0 C 0.1676320986 0.6344638678 0.3475628288 C3 -0.3694294000 2 C7_0 C 0.1946769100 0.3691822373 0.3571690301 C3 -0.1393062000 2 N2_0 N 0.0747706034 0.6469884364 0.0792825443 N -0.4826460000 1 N1_0 N 0.1487783681 0.7753394039 0.3137408582 N 0.6580224000 2 C4_0 C 0.1923696340 0.6360002917 0.4159298858 C3 -0.0094750000 2 C6_0 C 0.2222007135 0.3740198264 0.4251840964 C3 -0.1201610000 2 H7_0 H 0.2025388337 0.2640035457 0.3378308648 H 0.1201610000 0 O0_0 O 0.1213803045 0.7793033530 0.2507635270 O1 -0.3770620000 2 O1_0 O 0.1605001333 0.8906457025 0.3467117146 O1 -0.3770620000 2 C5_0 C 0.2180172837 0.5071454187 0.4546364153 C3 -0.1201610000 2 H4_0 H 0.1903814637 0.7422920791 0.4369079097 H 0.1201610000 0 H6_0 H 0.2484708466 0.2715044870 0.4557022901 H 0.1201610000 0 H5_0 H 0.2356602597 0.5096596217 0.5072366811 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_763 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1296396283 _cell_length_b 44.4462807405 _cell_length_c 8.3268394455 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.0560114745 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7237112048 0.6673302156 0.9314220319 S2 -0.0456008000 3 C8_0 C 0.7696968431 0.6470487744 0.7733563847 C3 0.4517458000 2 C11_0 C 0.7039624717 0.7011707224 0.8214867978 C3 0.0995224000 2 N0_0 N 0.8005096011 0.6167151884 0.7695677907 N -0.5066723000 2 C9_0 C 0.7672861581 0.6662443821 0.6384949072 C3 -0.4854364000 2 C1_0 C 0.6668161032 0.7297831285 0.8983990606 C4 -0.1639421000 3 C10_0 C 0.7310008144 0.6968964954 0.6689540377 C3 -0.1193350000 2 C2_0 C 0.8243778062 0.5943682972 0.8885980496 C3 0.4659746000 2 H0_0 H 0.8171773141 0.6083801562 0.6593409140 H 0.3325750000 0 C0_0 C 0.7932186436 0.6555092703 0.4891489773 C2 0.5043514000 1 H1_0 H 0.7961485665 0.7355515858 1.0174879289 H 0.0677642000 0 H2_0 H 0.5310512462 0.7284399254 0.9307228567 H 0.0677642000 0 H3_0 H 0.6448813485 0.7482328121 0.8054545258 H 0.0677642000 0 H8_0 H 0.7269590911 0.7149603613 0.5796835568 H 0.1201610000 0 C3_0 C 0.8592737046 0.5639601816 0.8483914247 C3 -0.3694294000 2 C7_0 C 0.8169917626 0.5994440610 1.0535238417 C3 -0.1393062000 2 N2_0 N 0.8119312766 0.6458718023 0.3650538992 N -0.4826460000 1 N1_0 N 0.8717298091 0.5555012279 0.6867668399 N 0.6580224000 2 C4_0 C 0.8832187756 0.5407159474 0.9691410066 C3 -0.0094750000 2 C6_0 C 0.8420123966 0.5762289066 1.1703862421 C3 -0.1201610000 2 H7_0 H 0.7935023813 0.6219251356 1.0940504580 H 0.1201610000 0 O0_0 O 0.9048059793 0.5286681339 0.6606466338 O1 -0.3770620000 2 O1_0 O 0.8474407678 0.5753865801 0.5717180356 O1 -0.3770620000 2 C5_0 C 0.8748946429 0.5465131007 1.1291199568 C3 -0.1201610000 2 H4_0 H 0.9086218408 0.5181963983 0.9308502595 H 0.1201610000 0 H6_0 H 0.8378893648 0.5812645074 1.2969545572 H 0.1201610000 0 H5_0 H 0.8970563801 0.5284346823 1.2228598777 H 0.1201610000 0 H6_1 H 0.2624767789 0.6710280326 0.8879098312 H 0.1201610000 0 C6_1 C 0.2566407729 0.6760369130 1.0139328770 C3 -0.1201610000 2 C5_1 C 0.2223987840 0.7056893716 1.0547989322 C3 -0.1201610000 2 C7_1 C 0.2807864514 0.6528550066 1.1306801176 C3 -0.1393062000 2 C4_1 C 0.2092445682 0.7115736221 1.2130511913 C3 -0.0094750000 2 H5_1 H 0.2023800330 0.7238851126 0.9624144280 H 0.1201610000 0 C2_1 C 0.2708144079 0.6579658576 1.2946653397 C3 0.4659746000 2 H7_1 H 0.3055797826 0.6303934453 1.0908329945 H 0.1201610000 0 C3_1 C 0.2315555424 0.6882821044 1.3333233000 C3 -0.3694294000 2 H4_1 H 0.1808261519 0.7342377838 1.2475373287 H 0.1201610000 0 N0_1 N 0.2952471281 0.6356209781 1.4137799971 N -0.5066723000 2 N1_1 N 0.2111320280 0.6963725995 1.4923769346 N 0.6580224000 2 C8_1 C 0.3263774227 0.6053169889 1.4087245556 C3 0.4517458000 2 H0_1 H 0.2779524929 0.6438522004 1.5239349848 H 0.3325750000 0 O0_1 O 0.1626851291 0.7226555913 1.5136260251 O1 -0.3770620000 2 O1_1 O 0.2433506154 0.6767208312 1.6099609681 O1 -0.3770620000 2 S0_1 S 0.3759274070 0.5855111156 1.2510956996 S2 -0.0456008000 3 C9_1 C 0.3246368716 0.5857048367 1.5406227063 C3 -0.4854364000 2 C11_1 C 0.3911506842 0.5513987463 1.3564471003 C3 0.0995224000 2 C0_1 C 0.2975132834 0.5961405067 1.6901096577 C2 0.5043514000 1 C10_1 C 0.3591115743 0.5551061082 1.5073420585 C3 -0.1193350000 2 C1_1 C 0.4394959830 0.5233818628 1.2809276513 C4 -0.1639421000 3 N2_1 N 0.2794354134 0.6056635094 1.8147273462 N -0.4826460000 1 H8_1 H 0.3576172940 0.5366921783 1.5928686213 H 0.1201610000 0 H1_1 H 0.3710665194 0.5039394113 1.3193905844 H 0.0677642000 0 H2_1 H 0.6042277416 0.5198588228 1.3270056895 H 0.0677642000 0 H3_1 H 0.3809881120 0.5242126203 1.1386871162 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_764 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1271966093 _cell_length_b 14.9079978240 _cell_length_c 19.9854112661 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.8143535029 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5236611870 0.3465723929 -0.4830366276 S2 -0.0456008000 3 C8_0 C -0.3262046642 0.3727364919 -0.5004880227 C3 0.4517458000 2 C11_0 C -0.4524179414 0.2953283935 -0.4069804947 C3 0.0995224000 2 N0_0 N -0.2831881392 0.4143952904 -0.5570653943 N -0.5066723000 2 C9_0 C -0.2087063248 0.3424409585 -0.4481310503 C3 -0.4854364000 2 C1_0 C -0.5722575441 0.2563773028 -0.3637310187 C4 -0.1639421000 3 C10_0 C -0.2830472483 0.2988585540 -0.3956360877 C3 -0.1193350000 2 C2_0 C -0.3768633635 0.4504150200 -0.6119637211 C3 0.4659746000 2 H0_0 H -0.1576511206 0.4200355716 -0.5612058199 H 0.3325750000 0 C0_0 C -0.0367899663 0.3517373073 -0.4494037184 C2 0.5043514000 1 H1_0 H -0.5179264436 0.1977034018 -0.3361608367 H 0.0677642000 0 H2_0 H -0.6870820445 0.2350013047 -0.3937537745 H 0.0677642000 0 H3_0 H -0.6064113610 0.3056003122 -0.3267467960 H 0.0677642000 0 H8_0 H -0.2106505443 0.2716773352 -0.3509821011 H 0.1201610000 0 C3_0 C -0.2979139576 0.4902914167 -0.6652694012 C3 -0.3694294000 2 C7_0 C -0.5520885111 0.4519469634 -0.6194939638 C3 -0.1393062000 2 N2_0 N 0.1060085411 0.3591077507 -0.4514873027 N -0.4826460000 1 N1_0 N -0.1215848733 0.4931288726 -0.6647193502 N 0.6580224000 2 C4_0 C -0.3925009030 0.5287026725 -0.7215105522 C3 -0.0094750000 2 C6_0 C -0.6428142100 0.4899169250 -0.6753738638 C3 -0.1201610000 2 H7_0 H -0.6195678957 0.4237647523 -0.5806501713 H 0.1201610000 0 O0_0 O -0.0609867389 0.5334123960 -0.7109162178 O1 -0.3770620000 2 O1_0 O -0.0297259016 0.4540881187 -0.6179608723 O1 -0.3770620000 2 C5_0 C -0.5634088069 0.5281344304 -0.7271766615 C3 -0.1201610000 2 H4_0 H -0.3276512325 0.5596686758 -0.7600533242 H 0.1201610000 0 H6_0 H -0.7775748990 0.4908768295 -0.6781397632 H 0.1201610000 0 H5_0 H -0.6347768474 0.5580652298 -0.7710815471 H 0.1201610000 0 O0_1 O -0.5047268766 0.0985493306 -0.4839630831 O1 -0.3770620000 2 N1_1 N -0.4147007661 0.0650440855 -0.4340023207 N 0.6580224000 2 O1_1 O -0.4775199183 0.0296069569 -0.3864919583 O1 -0.3770620000 2 C3_1 C -0.2378690884 0.0689420467 -0.4316106578 C3 -0.3694294000 2 C2_1 C -0.1558504195 0.1100228912 -0.4835787460 C3 0.4659746000 2 C4_1 C -0.1462922505 0.0308466013 -0.3746336675 C3 -0.0094750000 2 N0_1 N -0.2470379660 0.1447541685 -0.5396058095 N -0.5066723000 2 C7_1 C 0.0192647021 0.1114883191 -0.4732890389 C3 -0.1393062000 2 C5_1 C 0.0247156247 0.0330628072 -0.3666835350 C3 -0.1201610000 2 H4_1 H -0.2139617852 -0.0007788558 -0.3373380770 H 0.1201610000 0 C8_1 C -0.2019899966 0.1859748917 -0.5959700215 C3 0.4517458000 2 H0_1 H -0.3730729884 0.1370923006 -0.5371479476 H 0.3325750000 0 C6_1 C 0.1070931006 0.0738709135 -0.4165751283 C3 -0.1201610000 2 H7_1 H 0.0887997537 0.1417800739 -0.5106561295 H 0.1201610000 0 H5_1 H 0.0932485746 0.0031646304 -0.3221228051 H 0.1201610000 0 S0_1 S -0.0033501767 0.2071395295 -0.6144506963 S2 -0.0456008000 3 C9_1 C -0.3186298335 0.2165058031 -0.6485776863 C3 -0.4854364000 2 H6_1 H 0.2421092140 0.0747301869 -0.4116706449 H 0.1201610000 0 C11_1 C -0.0729115627 0.2558885050 -0.6916922508 C3 0.0995224000 2 C0_1 C -0.4907636566 0.2062974564 -0.6483605026 C2 0.5043514000 1 C10_1 C -0.2424072112 0.2565629577 -0.7020927766 C3 -0.1193350000 2 C1_1 C 0.0466966307 0.2883422527 -0.7374206248 C4 -0.1639421000 3 N2_1 N -0.6336710849 0.1961114633 -0.6482117773 N -0.4826460000 1 H8_1 H -0.3132517051 0.2848305913 -0.7467045035 H 0.1201610000 0 H1_1 H -0.0190649833 0.3286769154 -0.7780682614 H 0.0677642000 0 H2_1 H 0.1077483308 0.2319051591 -0.7600006895 H 0.0677642000 0 H3_1 H 0.1446681607 0.3300711907 -0.7107560372 H 0.0677642000 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 7.2682658024 _cell_length_b 3.9547511457 _cell_length_c 82.1519780710 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7975671498 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0335965962 0.6167420739 0.5804057176 S2 -0.0456008000 3 C8_0 C 0.1821101613 0.7705092885 0.5755493059 C3 0.4517458000 2 C11_0 C -0.0156121393 0.7412063992 0.6006189374 C3 0.0995224000 2 N0_0 N 0.2704317633 0.7505733975 0.5608138615 N -0.5066723000 2 C9_0 C 0.2628183194 0.9223001581 0.5892370201 C3 -0.4854364000 2 C1_0 C -0.1657677594 0.6640741665 0.6124302287 C4 -0.1639421000 3 C10_0 C 0.1484213135 0.9009555013 0.6033684842 C3 -0.1193350000 2 C2_0 C 0.2196142272 0.6117581894 0.5462206676 C3 0.4659746000 2 H0_0 H 0.4023472253 0.8504031805 0.5601921713 H 0.3325750000 0 C0_0 C 0.4354749388 1.0826712871 0.5886191275 C2 0.5043514000 1 H1_0 H -0.1844720590 0.3897941770 0.6137122992 H 0.0677642000 0 H2_0 H -0.2979471462 0.7681293654 0.6083884151 H 0.0677642000 0 H3_0 H -0.1309875658 0.7686575532 0.6243761023 H 0.0677642000 0 H8_0 H 0.1866781813 1.0040889761 0.6151601881 H 0.1201610000 0 C3_0 C 0.3442243904 0.6202634299 0.5326259602 C3 -0.3694294000 2 C7_0 C 0.0468903849 0.4568461748 0.5435977159 C3 -0.1393062000 2 N2_0 N 0.5782369451 1.2196070686 0.5877981769 N -0.4826460000 1 N1_0 N 0.5208563221 0.7820412618 0.5332761814 N 0.6580224000 2 C4_0 C 0.2947896495 0.4751938416 0.5176626033 C3 -0.0094750000 2 C6_0 C 0.0011959452 0.3143495703 0.5287536329 C3 -0.1201610000 2 H7_0 H -0.0546895450 0.4478015301 0.5533277366 H 0.1201610000 0 O0_0 O 0.5740186428 0.9158292611 0.5464878998 O1 -0.3770620000 2 O1_0 O 0.6185429152 0.7925511574 0.5207710680 O1 -0.3770620000 2 C5_0 C 0.1260438851 0.3212131184 0.5156729673 C3 -0.1201610000 2 H4_0 H 0.3922645169 0.4870492506 0.5076496732 H 0.1201610000 0 H6_0 H -0.1329752039 0.1944142794 0.5273992636 H 0.1201610000 0 H5_0 H 0.0916198460 0.2097690868 0.5039723423 H 0.1201610000 0 H4_1 H 0.2518248728 0.5321157424 0.6338142677 H 0.1201610000 0 C4_1 C 0.3533148400 0.5107006838 0.6434556010 C3 -0.0094750000 2 C3_1 C 0.3096810985 0.6518485596 0.6586970853 C3 -0.3694294000 2 C5_1 C 0.5196948582 0.3504274869 0.6409419815 C3 -0.1201610000 2 N1_1 N 0.1374392203 0.8270794981 0.6598868927 N 0.6580224000 2 C2_1 C 0.4364106057 0.6302840484 0.6720191066 C3 0.4659746000 2 C6_1 C 0.6474837032 0.3344769696 0.6537312200 C3 -0.1201610000 2 H5_1 H 0.5514123295 0.2394780903 0.6291349609 H 0.1201610000 0 O0_1 O 0.0839416155 0.9417411191 0.6735232539 O1 -0.3770620000 2 O1_1 O 0.0439606553 0.8691554416 0.6473384127 O1 -0.3770620000 2 N0_1 N 0.3889684848 0.7637869120 0.6868223290 N -0.5066723000 2 C7_1 C 0.6069449209 0.4709169216 0.6688504648 C3 -0.1393062000 2 H6_1 H 0.7802031876 0.2110544248 0.6519270919 H 0.1201610000 0 C8_1 C 0.4795964633 0.7842957988 0.7013786958 C3 0.4517458000 2 H0_1 H 0.2565923719 0.8629566762 0.6865597321 H 0.3325750000 0 H7_1 H 0.7100446717 0.4527560703 0.6783756549 H 0.1201610000 0 S0_1 S 0.6959140569 0.6320530569 0.7060188702 S2 -0.0456008000 3 C9_1 C 0.3993937845 0.9377943681 0.7150913569 C3 -0.4854364000 2 C11_1 C 0.6788383824 0.7605921124 0.7262209670 C3 0.0995224000 2 C0_1 C 0.2273213101 1.1001792608 0.7144569634 C2 0.5043514000 1 C10_1 C 0.5145839111 0.9193280373 0.7290828317 C3 -0.1193350000 2 C1_1 C 0.8294996794 0.6924313766 0.7380225642 C4 -0.1639421000 3 N2_1 N 0.0853269730 1.2391053153 0.7134981203 N -0.4826460000 1 H8_1 H 0.4767636034 1.0247641248 0.7408540642 H 0.1201610000 0 H1_1 H 0.7982723187 0.8167083736 0.7496605062 H 0.0677642000 0 H2_1 H 0.9619580539 0.7875440571 0.7335290608 H 0.0677642000 0 H3_1 H 0.8464035363 0.4203017435 0.7402283524 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_766 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1989628557 _cell_length_b 11.7377682693 _cell_length_c 13.7058601055 _cell_angle_alpha 112.9417517500 _cell_angle_beta 78.6073872089 _cell_angle_gamma 95.8771811308 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1976242608 0.5176208544 0.8894953801 S2 -0.0456008000 3 C8_0 C 0.4059375318 0.4824079113 0.8578314257 C3 0.4517458000 2 C11_0 C 0.2340340530 0.6655245147 0.9809004361 C3 0.0995224000 2 N0_0 N 0.4755449756 0.3711861348 0.7913706968 N -0.5066723000 2 C9_0 C 0.5003205600 0.5845816029 0.9150593495 C3 -0.4854364000 2 C1_0 C 0.0952951759 0.7518446924 1.0411128920 C4 -0.1639421000 3 C10_0 C 0.4000214398 0.6870690168 0.9849502903 C3 -0.1193350000 2 C2_0 C 0.4065621362 0.2587650471 0.7361588148 C3 0.4659746000 2 H0_0 H 0.6027209242 0.3659396718 0.7855340331 H 0.3325750000 0 C0_0 C 0.6741938647 0.5829489550 0.9055107416 C2 0.5043514000 1 H1_0 H -0.0086614346 0.7081078854 1.0789233206 H 0.0677642000 0 H2_0 H 0.0451479941 0.7837752029 0.9876862165 H 0.0677642000 0 H3_0 H 0.1412891638 0.8319866292 1.1047308276 H 0.0677642000 0 H8_0 H 0.4510240802 0.7743000979 1.0359100334 H 0.1201610000 0 C3_0 C 0.5070680827 0.1509774594 0.6855670309 C3 -0.3694294000 2 C7_0 C 0.2365772610 0.2410461534 0.7259450875 C3 -0.1393062000 2 N2_0 N 0.8188872631 0.5801823395 0.8969866871 N -0.4826460000 1 N1_0 N 0.6803742952 0.1543638264 0.6905693722 N 0.6580224000 2 C4_0 C 0.4364137984 0.0347077581 0.6300530273 C3 -0.0094750000 2 C6_0 C 0.1697547007 0.1257159504 0.6711689219 C3 -0.1201610000 2 H7_0 H 0.1558420510 0.3199850087 0.7589831308 H 0.1201610000 0 O0_0 O 0.7532102898 0.2573447467 0.7350670683 O1 -0.3770620000 2 O1_0 O 0.7571918365 0.0554447575 0.6517501922 O1 -0.3770620000 2 C5_0 C 0.2695897591 0.0211463684 0.6227629207 C3 -0.1201610000 2 H4_0 H 0.5176994912 -0.0438338582 0.5928208672 H 0.1201610000 0 H6_0 H 0.0379380658 0.1171526265 0.6653807963 H 0.1201610000 0 H5_0 H 0.2181331211 -0.0697446679 0.5791314083 H 0.1201610000 0 H7_1 H 0.3552768918 0.5593268424 0.6409048377 H 0.1201610000 0 C7_1 C 0.2771572315 0.4816675385 0.5997796930 C3 -0.1393062000 2 C2_1 C 0.1029335597 0.4942870351 0.6166383048 C3 0.4659746000 2 C6_1 C 0.3527771086 0.3718719331 0.5314627939 C3 -0.1201610000 2 N0_1 N 0.0242737819 0.6025875942 0.6801448885 N -0.5066723000 2 C3_1 C 0.0080736196 0.3862728604 0.5615025441 C3 -0.3694294000 2 C5_1 C 0.2584644379 0.2682325303 0.4762451810 C3 -0.1201610000 2 H6_1 H 0.4872655347 0.3663762502 0.5222515336 H 0.1201610000 0 C8_1 C 0.0817578226 0.7179066585 0.7389078591 C3 0.4517458000 2 H0_1 H -0.1036824723 0.5908973246 0.6842732141 H 0.3325750000 0 N1_1 N -0.1693216882 0.3852508725 0.5713738585 N 0.6580224000 2 C4_1 C 0.0878713683 0.2757996438 0.4923795399 C3 -0.0094750000 2 H5_1 H 0.3172863421 0.1822011544 0.4213821199 H 0.1201610000 0 S0_1 S 0.2849343306 0.7625190408 0.7569394049 S2 -0.0456008000 3 C9_1 C -0.0237813660 0.8183397744 0.7965844296 C3 -0.4854364000 2 O0_1 O -0.2487452522 0.4816282519 0.6330580496 O1 -0.3770620000 2 O1_1 O -0.2435387734 0.2893671227 0.5182531573 O1 -0.3770620000 2 H4_1 H 0.0111436378 0.1968618930 0.4518458581 H 0.1201610000 0 C11_1 C 0.2310339185 0.9131717864 0.8413085591 C3 0.0995224000 2 C0_1 C -0.1969376849 0.8123042930 0.7991064435 C2 0.5043514000 1 C10_1 C 0.0639429390 0.9280118506 0.8537576863 C3 -0.1193350000 2 C1_1 C 0.3571253298 1.0078406926 0.8911690319 C4 -0.1639421000 3 N2_1 N -0.3411074635 0.8095591752 0.8023920774 N -0.4826460000 1 H8_1 H 0.0033662869 1.0151187184 0.9027521055 H 0.1201610000 0 H1_1 H 0.4692851299 1.0085746867 0.8324289533 H 0.0677642000 0 H2_1 H 0.3973127264 0.9907225470 0.9560758043 H 0.0677642000 0 H3_1 H 0.3017661753 1.0995158623 0.9257429508 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_767 _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 4.0014568580 _cell_length_b 20.2340644653 _cell_length_c 29.2974494130 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5812324912 0.4418942831 0.9495365683 S2 -0.0456008000 3 C8_0 C 0.4479934478 0.4798446744 0.8999737975 C3 0.4517458000 2 C11_0 C 0.4214443210 0.3656279320 0.9330975560 C3 0.0995224000 2 N0_0 N 0.5033365332 0.5437249530 0.8864942888 N -0.5066723000 2 C9_0 C 0.2751186140 0.4345572333 0.8723393029 C3 -0.4854364000 2 C1_0 C 0.4657445232 0.3066616590 0.9628491384 C4 -0.1639421000 3 C10_0 C 0.2649336008 0.3698635771 0.8916623362 C3 -0.1193350000 2 C2_0 C 0.6691424259 0.5952168675 0.9066493323 C3 0.4659746000 2 H0_0 H 0.4237772041 0.5562224717 0.8538737742 H 0.3325750000 0 C0_0 C 0.1229041436 0.4534862404 0.8310934231 C2 0.5043514000 1 H1_0 H 0.3688224033 0.3158338872 0.9973028778 H 0.0677642000 0 H2_0 H 0.7305702352 0.2932643826 0.9663417071 H 0.0677642000 0 H3_0 H 0.3320511798 0.2643093093 0.9482512928 H 0.0677642000 0 H8_0 H 0.1389438474 0.3283728023 0.8754259414 H 0.1201610000 0 C3_0 C 0.7194609915 0.6556060241 0.8818700878 C3 -0.3694294000 2 C7_0 C 0.7987684748 0.5925288148 0.9514749012 C3 -0.1393062000 2 N2_0 N -0.0074961311 0.4715827437 0.7975174811 N -0.4826460000 1 N1_0 N 0.6050896554 0.6647566735 0.8358532353 N 0.6580224000 2 C4_0 C 0.8838063580 0.7094074748 0.9022887935 C3 -0.0094750000 2 C6_0 C 0.9648848480 0.6457648673 0.9706307548 C3 -0.1201610000 2 H7_0 H 0.7648325424 0.5483232232 0.9720555893 H 0.1201610000 0 O0_0 O 0.4305170854 0.6203158932 0.8169590155 O1 -0.3770620000 2 O1_0 O 0.6788615754 0.7167351918 0.8152348267 O1 -0.3770620000 2 C5_0 C 1.0053996897 0.7050654684 0.9463036666 C3 -0.1201610000 2 H4_0 H 0.9116274764 0.7543984032 0.8823635576 H 0.1201610000 0 H6_0 H 1.0655461878 0.6410385681 1.0050303269 H 0.1201610000 0 H5_0 H 1.1313082242 0.7472535288 0.9616430415 H 0.1201610000 0 O0_1 O 0.3713195075 0.5288579323 1.0610999357 O1 -0.3770620000 2 N1_1 N 0.5134353305 0.5780165284 1.0795884334 N 0.6580224000 2 O1_1 O 0.5082430450 0.6337142993 1.0612417114 O1 -0.3770620000 2 C3_1 C 0.6768727339 0.5703031516 1.1227540474 C3 -0.3694294000 2 C2_1 C 0.6543109516 0.5107877869 1.1492170679 C3 0.4659746000 2 C4_1 C 0.8501649518 0.6256673330 1.1394874957 C3 -0.0094750000 2 N0_1 N 0.4890864442 0.4569392347 1.1320743687 N -0.5066723000 2 C7_1 C 0.8046993427 0.5117664495 1.1927626626 C3 -0.1393062000 2 C5_1 C 1.0007759666 0.6241672632 1.1818543219 C3 -0.1201610000 2 H4_1 H 0.8639356248 0.6692102473 1.1178326956 H 0.1201610000 0 C8_1 C 0.4255030163 0.3955250526 1.1496870679 C3 0.4517458000 2 H0_1 H 0.4037708736 0.4658127111 1.0991766218 H 0.3325750000 0 C6_1 C 0.9739096073 0.5668200206 1.2085824801 C3 -0.1201610000 2 H7_1 H 0.7864808042 0.4691799531 1.2152124836 H 0.1201610000 0 H5_1 H 1.1377413029 0.6671537430 1.1939552547 H 0.1201610000 0 S0_1 S 0.5374547876 0.3647747351 1.2025820771 S2 -0.0456008000 3 C9_1 C 0.2529545248 0.3470608254 1.1246694159 C3 -0.4854364000 2 H6_1 H 1.0887096889 0.5644352045 1.2422367683 H 0.1201610000 0 C11_1 C 0.3699634193 0.2871638668 1.1910708498 C3 0.0995224000 2 C0_1 C 0.1078424202 0.3608596106 1.0819328694 C2 0.5043514000 1 C10_1 C 0.2280397911 0.2857557269 1.1485832369 C3 -0.1193350000 2 C1_1 C 0.3892033834 0.2331865686 1.2256708384 C4 -0.1639421000 3 N2_1 N -0.0186916730 0.3743771897 1.0470657099 N -0.4826460000 1 H8_1 H 0.1034833715 0.2423913982 1.1347155347 H 0.1201610000 0 H1_1 H 0.2658794351 0.2472697436 1.2577717771 H 0.0677642000 0 H2_1 H 0.6491847417 0.2206263837 1.2340693048 H 0.0677642000 0 H3_1 H 0.2675008312 0.1885713672 1.2122633914 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_768 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4915723481 _cell_length_b 8.2167817220 _cell_length_c 21.9610952707 _cell_angle_alpha 87.2003276982 _cell_angle_beta 88.2742492920 _cell_angle_gamma 115.8965149153 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7075555171 0.4806624543 0.6009708891 S2 -0.0456008000 3 C8_0 C 0.8096694639 0.3288084376 0.6042517719 C3 0.4517458000 2 C11_0 C 0.7838284077 0.5547367364 0.6726599336 C3 0.0995224000 2 N0_0 N 0.8033199020 0.2123333576 0.5608957343 N -0.5066723000 2 C9_0 C 0.8998929439 0.3362600152 0.6598521758 C3 -0.4854364000 2 C1_0 C 0.7384978363 0.6985965905 0.6980004018 C4 -0.1639421000 3 C10_0 C 0.8836498192 0.4655362815 0.6981177240 C3 -0.1193350000 2 C2_0 C 0.7583407200 0.2070215184 0.5007723512 C3 0.4659746000 2 H0_0 H 0.8355396899 0.1058745465 0.5742379823 H 0.3325750000 0 C0_0 C 1.0053593353 0.2345031967 0.6738620471 C2 0.5043514000 1 H1_0 H 0.5842735529 0.6436085357 0.7172841759 H 0.0677642000 0 H2_0 H 0.7601909767 0.8061267877 0.6628450123 H 0.0677642000 0 H3_0 H 0.8387055866 0.7620502836 0.7342598231 H 0.0677642000 0 H8_0 H 0.9525817752 0.4952335831 0.7417227125 H 0.1201610000 0 C3_0 C 0.7422157425 0.0567865839 0.4667811224 C3 -0.3694294000 2 C7_0 C 0.7269035548 0.3453383529 0.4691579426 C3 -0.1393062000 2 N2_0 N 1.0941629702 0.1507317339 0.6854284240 N -0.4826460000 1 N1_0 N 0.7632172769 -0.0957108845 0.4939483520 N 0.6580224000 2 C4_0 C 0.7036912207 0.0522843487 0.4044844802 C3 -0.0094750000 2 C6_0 C 0.6858971681 0.3365776471 0.4080275468 C3 -0.1201610000 2 H7_0 H 0.7392709594 0.4639306181 0.4921070873 H 0.1201610000 0 O0_0 O 0.8160450037 -0.0915127746 0.5485167296 O1 -0.3770620000 2 O1_0 O 0.7290438368 -0.2297976457 0.4639268224 O1 -0.3770620000 2 C5_0 C 0.6757433434 0.1909634396 0.3749615987 C3 -0.1201610000 2 H4_0 H 0.7010046379 -0.0610355956 0.3802223455 H 0.1201610000 0 H6_0 H 0.6650528088 0.4478076918 0.3855541463 H 0.1201610000 0 H5_0 H 0.6503420182 0.1890774669 0.3263749874 H 0.1201610000 0 H3_1 H 0.4889629353 0.3115693137 0.7623965701 H 0.0677642000 0 C1_1 C 0.3815317549 0.2516095545 0.8016501870 C4 -0.1639421000 3 C11_1 C 0.4826163878 0.3092196093 0.8596691107 C3 0.0995224000 2 H1_1 H 0.3134043337 0.1037054726 0.7992202240 H 0.0677642000 0 H2_1 H 0.2630369022 0.2950216609 0.7962622640 H 0.0677642000 0 S0_1 S 0.3735048824 0.1838055241 0.9279085822 S2 -0.0456008000 3 C10_1 C 0.6573634703 0.4555708301 0.8694105321 C3 -0.1193350000 2 C8_1 C 0.5624212678 0.3262069823 0.9704306393 C3 0.4517458000 2 C9_1 C 0.7049188605 0.4682093935 0.9320260713 C3 -0.4854364000 2 H8_1 H 0.7520433499 0.5529611443 0.8332345043 H 0.1201610000 0 N0_1 N 0.5780309450 0.3110394886 1.0322289033 N -0.5066723000 2 C0_1 C 0.8725745986 0.6096601059 0.9541239323 C2 0.5043514000 1 C2_1 C 0.4612884508 0.1828535209 1.0766773086 C3 0.4659746000 2 H0_1 H 0.7023654362 0.4101385031 1.0499449070 H 0.3325750000 0 N2_1 N 1.0093215420 0.7284034355 0.9732915581 N -0.4826460000 1 C3_1 C 0.5132878328 0.1999337350 1.1393220294 C3 -0.3694294000 2 C7_1 C 0.2867909572 0.0288244919 1.0642234616 C3 -0.1393062000 2 N1_1 N 0.6853286463 0.3487782529 1.1586144773 N 0.6580224000 2 C4_1 C 0.3932147756 0.0680984457 1.1851785131 C3 -0.0094750000 2 C6_1 C 0.1713754935 -0.0986413906 1.1099777327 C3 -0.1201610000 2 H7_1 H 0.2394606648 0.0043021211 1.0179087341 H 0.1201610000 0 O0_1 O 0.7214210640 0.3562612072 1.2140193641 O1 -0.3770620000 2 O1_1 O 0.7985157560 0.4721201158 1.1194563581 O1 -0.3770620000 2 C5_1 C 0.2233792214 -0.0796852634 1.1710426480 C3 -0.1201610000 2 H4_1 H 0.4393949806 0.0867583261 1.2317875640 H 0.1201610000 0 H6_1 H 0.0400394508 -0.2164561970 1.0978211809 H 0.1201610000 0 H5_1 H 0.1314073513 -0.1807956450 1.2066889427 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_769 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.3107189047 _cell_length_b 8.1650207074 _cell_length_c 14.6088289191 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.6055888190 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6183686147 0.4574842824 0.2084086645 S2 -0.0456008000 3 C8_0 C -0.5780690737 0.6609726916 0.1774745024 C3 0.4517458000 2 C11_0 C -0.7717200025 0.5038030091 0.3156295654 C3 0.0995224000 2 N0_0 N -0.4650934030 0.7231127763 0.0949052296 N -0.5066723000 2 C9_0 C -0.6812945343 0.7613932898 0.2493432312 C3 -0.4854364000 2 C1_0 C -0.8654638238 0.3703096557 0.3783136222 C4 -0.1639421000 3 C10_0 C -0.7898596791 0.6697365146 0.3274506209 C3 -0.1193350000 2 C2_0 C -0.3492227716 0.6505061005 0.0223091144 C3 0.4659746000 2 H0_0 H -0.4619216832 0.8490821597 0.0845401760 H 0.3325750000 0 C0_0 C -0.6749552047 0.9333427714 0.2429047054 C2 0.5043514000 1 H1_0 H -0.9254089650 0.4099914269 0.4593466702 H 0.0677642000 0 H2_0 H -0.8118034333 0.2576943321 0.3763773658 H 0.0677642000 0 H3_0 H -0.9356585953 0.3406056084 0.3484774997 H 0.0677642000 0 H8_0 H -0.8780411929 0.7270702141 0.3900784349 H 0.1201610000 0 C3_0 C -0.2416247216 0.7490449820 -0.0528139039 C3 -0.3694294000 2 C7_0 C -0.3271422707 0.4793028573 0.0166377139 C3 -0.1393062000 2 N2_0 N -0.6664311302 1.0762251534 0.2354599334 N -0.4826460000 1 N1_0 N -0.2487098509 0.9240444802 -0.0553847044 N 0.6580224000 2 C4_0 C -0.1208913035 0.6765040766 -0.1265410061 C3 -0.0094750000 2 C6_0 C -0.2076268190 0.4104678435 -0.0568077287 C3 -0.1201610000 2 H7_0 H -0.4052213354 0.3977615885 0.0705458533 H 0.1201610000 0 O0_0 O -0.3559383329 0.9968695398 0.0069080127 O1 -0.3770620000 2 O1_0 O -0.1479181152 1.0024225903 -0.1188252673 O1 -0.3770620000 2 C5_0 C -0.1027833207 0.5090699977 -0.1289613240 C3 -0.1201610000 2 H4_0 H -0.0423108155 0.7567518880 -0.1811696390 H 0.1201610000 0 H6_0 H -0.1969179115 0.2775542784 -0.0589674766 H 0.1201610000 0 H5_0 H -0.0086105140 0.4557714439 -0.1871965900 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 6.8667785131 _cell_length_b 23.3404499566 _cell_length_c 7.4200724719 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.1735831005 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4262283910 0.6274156438 0.7338416296 S2 -0.0456008000 3 C8_0 C -0.6514045704 0.6409969372 0.8324650620 C3 0.4517458000 2 C11_0 C -0.4577985544 0.5538738441 0.7414356847 C3 0.0995224000 2 N0_0 N -0.7300451236 0.6939703418 0.8674965582 N -0.5066723000 2 C9_0 C -0.7474971159 0.5890990557 0.8731492272 C3 -0.4854364000 2 C1_0 C -0.2975791724 0.5161836537 0.6687217902 C4 -0.1639421000 3 C10_0 C -0.6353663048 0.5399784496 0.8192401285 C3 -0.1193350000 2 C2_0 C -0.6588256369 0.7481184776 0.8366764548 C3 0.4659746000 2 H0_0 H -0.8681600836 0.6953142911 0.9281115324 H 0.3325750000 0 C0_0 C -0.9288069597 0.5861285090 0.9671444372 C2 0.5043514000 1 H1_0 H -0.3578675081 0.4787933880 0.6003005578 H 0.0677642000 0 H2_0 H -0.2044163845 0.5009022650 0.7765916167 H 0.0677642000 0 H3_0 H -0.2035448617 0.5390540640 0.5701336213 H 0.0677642000 0 H8_0 H -0.6883265933 0.4963723588 0.8398071967 H 0.1201610000 0 C3_0 C -0.7752552462 0.7971770229 0.8853987090 C3 -0.3694294000 2 C7_0 C -0.4730673842 0.7594169089 0.7566782693 C3 -0.1393062000 2 N2_0 N -1.0767138491 0.5833709446 1.0501670526 N -0.4826460000 1 N1_0 N -0.9609232339 0.7926470043 0.9778624004 N 0.6580224000 2 C4_0 C -0.7089495865 0.8530414553 0.8478846718 C3 -0.0094750000 2 C6_0 C -0.4098208254 0.8147967437 0.7231750763 C3 -0.1201610000 2 H7_0 H -0.3747930691 0.7246776688 0.7185690666 H 0.1201610000 0 O0_0 O -1.0320505974 0.7433438370 1.0109797019 O1 -0.3770620000 2 O1_0 O -1.0485542857 0.8370085055 1.0263522967 O1 -0.3770620000 2 C5_0 C -0.5282188543 0.8621073850 0.7664715706 C3 -0.1201610000 2 H4_0 H -0.8055606386 0.8882130866 0.8858993711 H 0.1201610000 0 H6_0 H -0.2661935195 0.8214106028 0.6604705089 H 0.1201610000 0 H5_0 H -0.4763806352 0.9051825369 0.7360682282 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_771 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6805473017 _cell_length_b 23.2846541897 _cell_length_c 7.4736278822 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.5751201100 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2920207842 0.5700782450 0.9353222593 S2 -0.0456008000 3 C8_0 C -0.5204903758 0.5981399526 0.8673460921 C3 0.4517458000 2 C11_0 C -0.3809892753 0.5070452908 0.8022195882 C3 0.0995224000 2 N0_0 N -0.5595763792 0.6527834307 0.9089589078 N -0.5066723000 2 C9_0 C -0.6603318918 0.5593123885 0.7442439821 C3 -0.4854364000 2 C1_0 C -0.2448965857 0.4611199501 0.8043899240 C4 -0.1639421000 3 C10_0 C -0.5781879630 0.5077629947 0.7088142336 C3 -0.1193350000 2 C2_0 C -0.4355894362 0.6918039014 1.0405064686 C3 0.4659746000 2 H0_0 H -0.6855176026 0.6719801346 0.8096524029 H 0.3325750000 0 C0_0 C -0.8600843714 0.5705535108 0.6638226459 C2 0.5043514000 1 H1_0 H -0.3257019434 0.4249136444 0.7125879845 H 0.0677642000 0 H2_0 H -0.1580916274 0.4447226290 0.9550714897 H 0.0677642000 0 H3_0 H -0.1443028667 0.4767328957 0.7460298263 H 0.0677642000 0 H8_0 H -0.6655125511 0.4727720547 0.6170926843 H 0.1201610000 0 C3_0 C -0.4748517942 0.7521426264 1.0183555327 C3 -0.3694294000 2 C7_0 C -0.2637023717 0.6745435983 1.2022688630 C3 -0.1393062000 2 N2_0 N -1.0263500774 0.5796558089 0.5984295625 N -0.4826460000 1 N1_0 N -0.6487514801 0.7750127802 0.8663342623 N 0.6580224000 2 C4_0 C -0.3384456577 0.7919712414 1.1425996820 C3 -0.0094750000 2 C6_0 C -0.1330161636 0.7143472830 1.3248646045 C3 -0.1201610000 2 H7_0 H -0.2348442733 0.6290944881 1.2357059875 H 0.1201610000 0 O0_0 O -0.7722607003 0.7408989781 0.7451183863 O1 -0.3770620000 2 O1_0 O -0.6767554887 0.8278606053 0.8551611296 O1 -0.3770620000 2 C5_0 C -0.1671267065 0.7735704653 1.2933307748 C3 -0.1201610000 2 H4_0 H -0.3715199882 0.8374147135 1.1145502178 H 0.1201610000 0 H6_0 H -0.0029195662 0.6991472997 1.4485412065 H 0.1201610000 0 H5_0 H -0.0612799208 0.8043720088 1.3890050626 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_772 _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 39.1760937501 _cell_length_b 3.9589809685 _cell_length_c 15.2897538461 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5216047564 -0.0178049927 0.3736287690 S2 -0.0456008000 3 C8_0 C 0.5135534748 0.0991790999 0.2666004923 C3 0.4517458000 2 C11_0 C 0.5617999936 -0.1773573291 0.3483948840 C3 0.0995224000 2 N0_0 N 0.4853434403 0.2648491803 0.2350849621 N -0.5066723000 2 C9_0 C 0.5413263047 0.0121965867 0.2132133840 C3 -0.4854364000 2 C1_0 C 0.5840436596 -0.3201327904 0.4181761074 C4 -0.1639421000 3 C10_0 C 0.5683557846 -0.1441464200 0.2609835936 C3 -0.1193350000 2 C2_0 C 0.4554406949 0.3593899654 0.2745161769 C3 0.4659746000 2 H0_0 H 0.4863757907 0.3468436613 0.1707177827 H 0.3325750000 0 C0_0 C 0.5428400971 0.0851684160 0.1231465242 C2 0.5043514000 1 H1_0 H 0.5937527722 -0.1206984612 0.4614794364 H 0.0677642000 0 H2_0 H 0.6058363351 -0.4505621696 0.3883697257 H 0.0677642000 0 H3_0 H 0.5702216705 -0.5006467779 0.4596278802 H 0.0677642000 0 H8_0 H 0.5918160570 -0.2313384630 0.2304494071 H 0.1201610000 0 C3_0 C 0.4306307990 0.5538915666 0.2271901726 C3 -0.3694294000 2 C7_0 C 0.4470075254 0.2708067794 0.3612652610 C3 -0.1393062000 2 N2_0 N 0.5446341558 0.1501175180 0.0485193393 N -0.4826460000 1 N1_0 N 0.4362785807 0.6721818860 0.1397242268 N 0.6580224000 2 C4_0 C 0.3995320200 0.6457682990 0.2661936823 C3 -0.0094750000 2 C6_0 C 0.4161660949 0.3628642020 0.3980557933 C3 -0.1201610000 2 H7_0 H 0.4641630739 0.1190623764 0.4009965642 H 0.1201610000 0 O0_0 O 0.4633999275 0.5896988927 0.0999952027 O1 -0.3770620000 2 O1_0 O 0.4144773234 0.8578390030 0.1046326607 O1 -0.3770620000 2 C5_0 C 0.3920007200 0.5512087766 0.3509480037 C3 -0.1201610000 2 H4_0 H 0.3819421875 0.7960562976 0.2273465281 H 0.1201610000 0 H6_0 H 0.4112221480 0.2825284807 0.4649628847 H 0.1201610000 0 H5_0 H 0.3678232563 0.6258036355 0.3804438410 H 0.1201610000 0 H4_1 H 0.6254728144 0.2488840004 0.2282458971 H 0.1201610000 0 C4_1 C 0.6439193021 0.3892946329 0.1894947979 C3 -0.0094750000 2 C3_1 C 0.6751861159 0.4698824868 0.2292811170 C3 -0.3694294000 2 C5_1 C 0.6371919086 0.4827937780 0.1042311880 C3 -0.1201610000 2 N1_1 N 0.6796729359 0.3561336677 0.3176288341 N 0.6580224000 2 C2_1 C 0.7010810131 0.6508951059 0.1821156018 C3 0.4659746000 2 C6_1 C 0.6622708890 0.6607286700 0.0574298923 C3 -0.1201610000 2 H5_1 H 0.6128296567 0.4162997063 0.0744544508 H 0.1201610000 0 O0_1 O 0.6565527375 0.1879241532 0.3531158288 O1 -0.3770620000 2 O1_1 O 0.7070558070 0.4262716982 0.3579129605 O1 -0.3770620000 2 N0_1 N 0.7313130291 0.7297567785 0.2221419771 N -0.5066723000 2 C7_1 C 0.6933238273 0.7414760606 0.0949404336 C3 -0.1393062000 2 H6_1 H 0.6578672920 0.7404802140 -0.0098329273 H 0.1201610000 0 C8_1 C 0.7604107150 0.8823777739 0.1915621506 C3 0.4517458000 2 H0_1 H 0.7316909485 0.6468965752 0.2865281677 H 0.3325750000 0 H7_1 H 0.7113629085 0.8830843040 0.0552734006 H 0.1201610000 0 S0_1 S 0.7684281756 1.0165942914 0.0859472323 S2 -0.0456008000 3 C9_1 C 0.7889956479 0.9414893210 0.2447701586 C3 -0.4854364000 2 C11_1 C 0.8094938808 1.1506236767 0.1114882147 C3 0.0995224000 2 C0_1 C 0.7911026749 0.8301406739 0.3322321385 C2 0.5043514000 1 C10_1 C 0.8163858573 1.0970296454 0.1980890783 C3 -0.1193350000 2 C1_1 C 0.8321215082 1.2898616941 0.0419792397 C4 -0.1639421000 3 N2_1 N 0.7932321193 0.7248700766 0.4036752992 N -0.4826460000 1 H8_1 H 0.8405074135 1.1646942297 0.2285663023 H 0.1201610000 0 H1_1 H 0.8417772579 1.0875445743 -0.0007314047 H 0.0677642000 0 H2_1 H 0.8189449771 1.4713922010 -0.0004215311 H 0.0677642000 0 H3_1 H 0.8541301774 1.4166517853 0.0718511497 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_773 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.8800959311 _cell_length_b 3.8810068301 _cell_length_c 39.3714255069 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.9298948166 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6880573262 0.3437637683 0.0877234600 S2 -0.0456008000 3 C8_0 C -0.7978152715 0.3142908373 0.0973579959 C3 0.4517458000 2 C11_0 C -0.6855404086 0.1593577434 0.0472743561 C3 0.0995224000 2 N0_0 N -0.8490175401 0.4197879288 0.1268546788 N -0.5066723000 2 C9_0 C -0.8309121407 0.1610632161 0.0699619066 C3 -0.4854364000 2 C1_0 C -0.6033582513 0.1013358782 0.0238793920 C4 -0.1639421000 3 C10_0 C -0.7660590007 0.0765662373 0.0418227597 C3 -0.1193350000 2 C2_0 C -0.8315179210 0.5826389456 0.1558385178 C3 0.4659746000 2 H0_0 H -0.9140213332 0.3761003899 0.1283350092 H 0.3325750000 0 C0_0 C -0.9182908016 0.0935294111 0.0708759463 C2 0.5043514000 1 H1_0 H -0.5699756136 0.3439251058 0.0163256856 H 0.0677642000 0 H2_0 H -0.6158699214 -0.0292349011 0.0004462340 H 0.0677642000 0 H3_0 H -0.5597355164 -0.0582653750 0.0362622060 H 0.0677642000 0 H8_0 H -0.7796286615 -0.0422355592 0.0182751936 H 0.1201610000 0 C3_0 C -0.8997717639 0.6693714684 0.1829441623 C3 -0.3694294000 2 C7_0 C -0.7482412863 0.6743203800 0.1608736263 C3 -0.1393062000 2 N2_0 N -0.9910332124 0.0350200272 0.0719241697 N -0.4826460000 1 N1_0 N -0.9875771231 0.5941022742 0.1812377099 N 0.6580224000 2 C4_0 C -0.8829435752 0.8316145196 0.2130582746 C3 -0.0094750000 2 C6_0 C -0.7331205548 0.8364819884 0.1906558268 C3 -0.1201610000 2 H7_0 H -0.6939053081 0.6176602498 0.1412134248 H 0.1201610000 0 O0_0 O -1.0438684406 0.6905660073 0.2050580837 O1 -0.3770620000 2 O1_0 O -1.0063856465 0.4296374181 0.1556336710 O1 -0.3770620000 2 C5_0 C -0.8005869287 0.9139255179 0.2171303875 C3 -0.1201610000 2 H4_0 H -0.9362652909 0.8869022573 0.2331774881 H 0.1201610000 0 H6_0 H -0.6677711704 0.9045810166 0.1932031070 H 0.1201610000 0 H5_0 H -0.7886767845 1.0400881044 0.2405983356 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_774 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 41.0626316874 _cell_length_b 3.8432099012 _cell_length_c 14.9957001579 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.1761117271 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9127460663 0.3231731438 -0.6834577106 S2 -0.0456008000 3 C8_0 C -0.9030513907 0.2021647722 -0.7943343820 C3 0.4517458000 2 C11_0 C -0.9530681035 0.1820841500 -0.6807698124 C3 0.0995224000 2 N0_0 N -0.8737411857 0.2459671900 -0.8471319617 N -0.5066723000 2 C9_0 C -0.9303778979 0.0508127848 -0.8273011646 C3 -0.4854364000 2 C1_0 C -0.9765503709 0.2141641027 -0.5974483942 C4 -0.1639421000 3 C10_0 C -0.9585596209 0.0441243802 -0.7617558978 C3 -0.1193350000 2 C2_0 C -0.8445299716 0.3885420604 -0.8300997642 C3 0.4659746000 2 H0_0 H -0.8728182279 0.1679331384 -0.9136579025 H 0.3325750000 0 C0_0 C -0.9289662750 -0.0863406592 -0.9146363735 C2 0.5043514000 1 H1_0 H -0.9815986502 0.4870744918 -0.5790271101 H 0.0677642000 0 H2_0 H -0.9667072031 0.0894356060 -0.5404596201 H 0.0677642000 0 H3_0 H -0.9998165354 0.0878727593 -0.6075418426 H 0.0677642000 0 H8_0 H -0.9819997604 -0.0650532749 -0.7744029321 H 0.1201610000 0 C3_0 C -0.8180970107 0.4219077804 -0.9013773129 C3 -0.3694294000 2 C7_0 C -0.8385712731 0.5080695025 -0.7444609708 C3 -0.1393062000 2 N2_0 N -0.9270298372 -0.2050701140 -0.9870688597 N -0.4826460000 1 N1_0 N -0.8203347234 0.3022996963 -0.9910017233 N 0.6580224000 2 C4_0 C -0.7880869311 0.5712518704 -0.8853730462 C3 -0.0094750000 2 C6_0 C -0.8089222031 0.6576810837 -0.7305533709 C3 -0.1201610000 2 H7_0 H -0.8571331532 0.4789750567 -0.6869137182 H 0.1201610000 0 O0_0 O -0.7966406095 0.3490729680 -1.0500823467 O1 -0.3770620000 2 O1_0 O -0.8461139332 0.1483055332 -1.0087539732 O1 -0.3770620000 2 C5_0 C -0.7834176383 0.6921943208 -0.8011853866 C3 -0.1201610000 2 H4_0 H -0.7686988901 0.5848922243 -0.9412707816 H 0.1201610000 0 H6_0 H -0.8055601664 0.7473059249 -0.6633416428 H 0.1201610000 0 H5_0 H -0.7601717901 0.8116022402 -0.7904872722 H 0.1201610000 0 H4_1 H -0.7409132832 0.3097568208 -0.6981368390 H 0.1201610000 0 C4_1 C -0.7203087607 0.4155833006 -0.6677450319 C3 -0.0094750000 2 C3_1 C -0.6895858393 0.4288177551 -0.7201401828 C3 -0.3694294000 2 C5_1 C -0.7240875286 0.5321211953 -0.5801187212 C3 -0.1201610000 2 N1_1 N -0.6880939903 0.2993146758 -0.8102809157 N 0.6580224000 2 C2_1 C -0.6612823393 0.5586169759 -0.6829832695 C3 0.4659746000 2 C6_1 C -0.6968626405 0.6679113757 -0.5434922959 C3 -0.1201610000 2 H5_1 H -0.7480779905 0.5159962805 -0.5408698359 H 0.1201610000 0 O0_1 O -0.6613351111 0.3176209532 -0.8618577724 O1 -0.3770620000 2 O1_1 O -0.7132098708 0.1709994874 -0.8365874646 O1 -0.3770620000 2 N0_1 N -0.6311220522 0.5556197307 -0.7334320488 N -0.5066723000 2 C7_1 C -0.6663205315 0.6809347034 -0.5935411323 C3 -0.1393062000 2 H6_1 H -0.6993726790 0.7629142343 -0.4746269100 H 0.1201610000 0 C8_1 C -0.6001378744 0.6055030790 -0.7101059356 C3 0.4517458000 2 H0_1 H -0.6328434810 0.4684868384 -0.7982070302 H 0.3325750000 0 H7_1 H -0.6460638903 0.7900807027 -0.5622567231 H 0.1201610000 0 S0_1 S -0.5898147198 0.7522092425 -0.6082969889 S2 -0.0456008000 3 C9_1 C -0.5717103486 0.5284038636 -0.7683980402 C3 -0.4854364000 2 C11_1 C -0.5480563091 0.7088646768 -0.6416690719 C3 0.0995224000 2 C0_1 C -0.5724191610 0.3882618245 -0.8548970007 C2 0.5043514000 1 C10_1 C -0.5424373419 0.5891293548 -0.7280593072 C3 -0.1193350000 2 C1_1 C -0.5238357449 0.7916108368 -0.5782087115 C4 -0.1639421000 3 N2_1 N -0.5729331197 0.2670750525 -0.9264327181 N -0.4826460000 1 H8_1 H -0.5180282751 0.5400335392 -0.7623915457 H 0.1201610000 0 H1_1 H -0.5225182700 1.0722864718 -0.5655068318 H 0.0677642000 0 H2_1 H -0.4993801502 0.6999668377 -0.6058177568 H 0.0677642000 0 H3_1 H -0.5306353071 0.6656833638 -0.5129009239 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_775 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.7195023080 _cell_length_b 10.7988333026 _cell_length_c 13.4264810271 _cell_angle_alpha 108.4526866167 _cell_angle_beta 95.1920766332 _cell_angle_gamma 82.5186811826 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3253771449 0.3989544681 0.0706289600 S2 -0.0456008000 3 C8_0 C 0.1436068956 0.3681097198 0.0922050468 C3 0.4517458000 2 C11_0 C 0.3878668201 0.2330033439 0.0170185314 C3 0.0995224000 2 N0_0 N 0.0203217962 0.4584301642 0.1305239153 N -0.5066723000 2 C9_0 C 0.1351531620 0.2321544685 0.0614812386 C3 -0.4854364000 2 C1_0 C 0.5458827775 0.1920042972 -0.0237064025 C4 -0.1639421000 3 C10_0 C 0.2740441895 0.1573136092 0.0177737608 C3 -0.1193350000 2 C2_0 C 0.0035461953 0.5929719913 0.1627537094 C3 0.4659746000 2 H0_0 H -0.0842847780 0.4220840539 0.1301790957 H 0.3325750000 0 C0_0 C 0.0027616746 0.1779334431 0.0746469158 C2 0.5043514000 1 H1_0 H 0.6373746829 0.2121203961 0.0393389636 H 0.0677642000 0 H2_0 H 0.5662479793 0.2424608799 -0.0799327491 H 0.0677642000 0 H3_0 H 0.5578893777 0.0859335960 -0.0645092926 H 0.0677642000 0 H8_0 H 0.2842320274 0.0507725490 -0.0141848151 H 0.1201610000 0 C3_0 C -0.1456256798 0.6642438897 0.1889899538 C3 -0.3694294000 2 C7_0 C 0.1283919547 0.6682324524 0.1725901960 C3 -0.1393062000 2 N2_0 N -0.1069407291 0.1348675337 0.0886425910 N -0.4826460000 1 N1_0 N -0.2823913258 0.6004581168 0.1831602940 N 0.6580224000 2 C4_0 C -0.1645065946 0.8021755742 0.2203320524 C3 -0.0094750000 2 C6_0 C 0.1067592552 0.8040461793 0.2039690078 C3 -0.1201610000 2 H7_0 H 0.2450776941 0.6196775422 0.1574748013 H 0.1201610000 0 O0_0 O -0.2733764569 0.4762250359 0.1500240244 O1 -0.3770620000 2 O1_0 O -0.4078521405 0.6683164587 0.2093700005 O1 -0.3770620000 2 C5_0 C -0.0403475818 0.8724634728 0.2274759360 C3 -0.1201610000 2 H4_0 H -0.2807341515 0.8505169785 0.2375044186 H 0.1201610000 0 H6_0 H 0.2057783169 0.8587458544 0.2109513344 H 0.1201610000 0 H5_0 H -0.0547311099 0.9792264650 0.2503034802 H 0.1201610000 0 C2_1 C 0.3728099634 0.3967072353 0.3420040501 C3 0.4659746000 2 N0_1 N 0.2477076024 0.4888044074 0.3706525246 N -0.5066723000 2 C3_1 C 0.3517408955 0.2598006474 0.3107271175 C3 -0.3694294000 2 C7_1 C 0.5251256610 0.4280409674 0.3423655481 C3 -0.1393062000 2 C8_1 C 0.2339103774 0.6222156929 0.4150552653 C3 0.4517458000 2 H0_1 H 0.1471993369 0.4441598445 0.3638935502 H 0.3325750000 0 N1_1 N 0.2065112764 0.2143926587 0.3153710259 N 0.6580224000 2 C4_1 C 0.4764811603 0.1629663732 0.2762694630 C3 -0.0094750000 2 C6_1 C 0.6463699308 0.3310825268 0.3089348095 C3 -0.1201610000 2 H7_1 H 0.5504883367 0.5296532127 0.3678646445 H 0.1201610000 0 S0_1 S 0.3759755293 0.7263731200 0.4341936428 S2 -0.0456008000 3 C9_1 C 0.0928848359 0.6949236865 0.4507309101 C3 -0.4854364000 2 O0_1 O 0.0839370333 0.2934926756 0.3262181649 O1 -0.3770620000 2 O1_1 O 0.2034903409 0.0967974494 0.3097310272 O1 -0.3770620000 2 C5_1 C 0.6224526803 0.1975989226 0.2734590543 C3 -0.1201610000 2 H4_1 H 0.4527684279 0.0608772045 0.2514165025 H 0.1201610000 0 H6_1 H 0.7616406865 0.3600847838 0.3101633885 H 0.1201610000 0 C11_1 C 0.2503360950 0.8652318014 0.4914245143 C3 0.0995224000 2 C0_1 C -0.0472635831 0.6385956369 0.4375117218 C2 0.5043514000 1 C10_1 C 0.1055685094 0.8319474693 0.4955013519 C3 -0.1193350000 2 H5_1 H 0.7181519803 0.1233929239 0.2434475103 H 0.1201610000 0 C1_1 C 0.3026472613 0.9988759618 0.5252752525 C4 -0.1639421000 3 N2_1 N -0.1651911245 0.5929452389 0.4229707435 N -0.4826460000 1 H8_1 H 0.0096096958 0.9023507887 0.5309025184 H 0.1201610000 0 H1_1 H 0.4138526357 1.0033595559 0.5710488486 H 0.0677642000 0 H2_1 H 0.3143623792 1.0328463055 0.4572390692 H 0.0677642000 0 H3_1 H 0.2164319894 1.0688029485 0.5747577460 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_776 _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 37.2704180996 _cell_length_b 3.8575029016 _cell_length_c 8.3149348590 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8659881493 0.6514005606 0.7202201588 S2 -0.0456008000 3 C8_0 C 0.8544482027 0.7885567274 0.9108451957 C3 0.4517458000 2 C11_0 C 0.8219615328 0.5510100767 0.6703488568 C3 0.0995224000 2 N0_0 N 0.8774713005 0.8929912739 1.0312792889 N -0.5066723000 2 C9_0 C 0.8173182022 0.7572012243 0.9332463312 C3 -0.4854364000 2 C1_0 C 0.8130356825 0.4173161861 0.5071734090 C4 -0.1639421000 3 C10_0 C 0.7992971160 0.6203073503 0.7960622667 C3 -0.1193350000 2 C2_0 C 0.9117663616 1.0168440382 1.0255687725 C3 0.4659746000 2 H0_0 H 0.8679453300 0.8819978988 1.1480713765 H 0.3325750000 0 C0_0 C 0.8000329200 0.8636898784 1.0756415468 C2 0.5043514000 1 H1_0 H 0.8343384120 0.2512673894 0.4586545718 H 0.0677642000 0 H2_0 H 0.8085760031 0.6292107721 0.4209514563 H 0.0677642000 0 H3_0 H 0.7882365014 0.2650142207 0.5125521117 H 0.0677642000 0 H8_0 H 0.7704119989 0.5785416246 0.7902395074 H 0.1201610000 0 C3_0 C 0.9308510804 1.0996995439 1.1707726306 C3 -0.3694294000 2 C7_0 C 0.9301573171 1.0755300530 0.8789485797 C3 -0.1393062000 2 N2_0 N 0.7860384492 0.9575786450 1.1939074133 N -0.4826460000 1 N1_0 N 0.9156094973 1.0544658365 1.3276665513 N 0.6580224000 2 C4_0 C 0.9661629146 1.2279229702 1.1644233149 C3 -0.0094750000 2 C6_0 C 0.9647602032 1.2031907000 0.8763928917 C3 -0.1201610000 2 H7_0 H 0.9167482558 1.0266693807 0.7649860194 H 0.1201610000 0 O0_0 O 0.8840827514 0.9322680249 1.3396163454 O1 -0.3770620000 2 O1_0 O 0.9335272468 1.1330368215 1.4493690878 O1 -0.3770620000 2 C5_0 C 0.9834086300 1.2777654170 1.0194492822 C3 -0.1201610000 2 H4_0 H 0.9792921325 1.2820969857 1.2783745102 H 0.1201610000 0 H6_0 H 0.9774591261 1.2451618657 0.7599537589 H 0.1201610000 0 H5_0 H 1.0109564300 1.3722472063 1.0162780354 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_777 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1815460517 _cell_length_b 8.6671705653 _cell_length_c 10.1057282456 _cell_angle_alpha 94.4156625882 _cell_angle_beta 106.2766865986 _cell_angle_gamma 116.5055830043 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0679476619 0.3257225501 0.8983545751 S2 -0.0456008000 3 C8_0 C 0.2571912722 0.2794340347 0.9217878718 C3 0.4517458000 2 C11_0 C 0.0869506541 0.3965733389 0.7445852115 C3 0.0995224000 2 N0_0 N 0.3327562187 0.2182104611 1.0309961216 N -0.5066723000 2 C9_0 C 0.3312065528 0.3169836648 0.8114188274 C3 -0.4854364000 2 C1_0 C -0.0484170569 0.4579545900 0.6674455682 C4 -0.1639421000 3 C10_0 C 0.2330965871 0.3841966844 0.7123158481 C3 -0.1193350000 2 C2_0 C 0.2865478407 0.1808651766 1.1491937659 C3 0.4659746000 2 H0_0 H 0.4521352324 0.2041091834 1.0312424017 H 0.3325750000 0 C0_0 C 0.4870883280 0.2914111067 0.8043277184 C2 0.5043514000 1 H1_0 H -0.0972236153 0.5133465087 0.7393468021 H 0.0677642000 0 H2_0 H -0.1793912277 0.3473767871 0.5862143272 H 0.0677642000 0 H3_0 H 0.0249954416 0.5605810787 0.6153594370 H 0.0677642000 0 H8_0 H 0.2714310414 0.4216202522 0.6204352652 H 0.1201610000 0 C3_0 C 0.4108902932 0.1481103949 1.2613242161 C3 -0.3694294000 2 C7_0 C 0.1189163248 0.1732142605 1.1688988787 C3 -0.1393062000 2 N2_0 N 0.6169203044 0.2681229959 0.8022133514 N -0.4826460000 1 N1_0 N 0.5835145757 0.1481159916 1.2547485545 N 0.6580224000 2 C4_0 C 0.3674909733 0.1143876351 1.3845597066 C3 -0.0094750000 2 C6_0 C 0.0768178093 0.1362284037 1.2900584541 C3 -0.1201610000 2 H7_0 H 0.0159236718 0.1916383003 1.0860275904 H 0.1201610000 0 O0_0 O 0.6198117269 0.1589635506 1.1410482783 O1 -0.3770620000 2 O1_0 O 0.6956225914 0.1370993076 1.3620843189 O1 -0.3770620000 2 C5_0 C 0.2019009102 0.1073677159 1.3995470796 C3 -0.1201610000 2 H4_0 H 0.4672220920 0.0932018572 1.4676433725 H 0.1201610000 0 H6_0 H -0.0559745656 0.1293828317 1.2988979518 H 0.1201610000 0 H5_0 H 0.1692917647 0.0777192470 1.4947863559 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_778 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 38.9733941692 _cell_length_b 3.9097375200 _cell_length_c 15.6238841756 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.1364616909 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4092895675 0.2973097238 -0.6268320291 S2 -0.0456008000 3 C8_0 C -0.3998178964 0.1949152811 -0.7285159864 C3 0.4517458000 2 C11_0 C -0.4515759302 0.1467704996 -0.6501289020 C3 0.0995224000 2 N0_0 N -0.3696235187 0.2562657884 -0.7614502980 N -0.5066723000 2 C9_0 C -0.4286964572 0.0436244346 -0.7782500202 C3 -0.4854364000 2 C1_0 C -0.4755370749 0.1602923441 -0.5838161545 C4 -0.1639421000 3 C10_0 C -0.4578216200 0.0201393640 -0.7325314108 C3 -0.1193350000 2 C2_0 C -0.3388859709 0.4014498883 -0.7260072880 C3 0.4659746000 2 H0_0 H -0.3696079475 0.1995310663 -0.8263694730 H 0.3325750000 0 C0_0 C -0.4278525560 -0.0727666024 -0.8632112921 C2 0.5043514000 1 H1_0 H -0.5001070619 0.0350187776 -0.6090700014 H 0.0677642000 0 H2_0 H -0.4811678679 0.4243692998 -0.5661828092 H 0.0677642000 0 H3_0 H -0.4642131275 0.0292447219 -0.5242543722 H 0.0677642000 0 H8_0 H -0.4824587337 -0.0921022624 -0.7600266091 H 0.1201610000 0 C3_0 C -0.3127043313 0.4729969333 -0.7795707838 C3 -0.3694294000 2 C7_0 C -0.3311148471 0.4871627469 -0.6375281370 C3 -0.1393062000 2 N2_0 N -0.4262368082 -0.1708510346 -0.9334166390 N -0.4826460000 1 N1_0 N -0.3163412695 0.3814805239 -0.8694960863 N 0.6580224000 2 C4_0 C -0.2815054420 0.6323743668 -0.7448539968 C3 -0.0094750000 2 C6_0 C -0.2999879799 0.6401042778 -0.6045421474 C3 -0.1201610000 2 H7_0 H -0.3492746925 0.4258507923 -0.5929444221 H 0.1201610000 0 O0_0 O -0.2927652172 0.4578438678 -0.9123772063 O1 -0.3770620000 2 O1_0 O -0.3430668622 0.2202959089 -0.9032966409 O1 -0.3770620000 2 C5_0 C -0.2750053705 0.7165434116 -0.6582606417 C3 -0.1201610000 2 H4_0 H -0.2626496940 0.6848092900 -0.7881563814 H 0.1201610000 0 H6_0 H -0.2952931837 0.7019310048 -0.5358417615 H 0.1201610000 0 H5_0 H -0.2506933053 0.8400077501 -0.6327620870 H 0.1201610000 0 H5_1 H -0.2331999125 0.2459161621 -0.5184160690 H 0.1201610000 0 C5_1 C -0.2115162398 0.1437114749 -0.4742252309 C3 -0.1201610000 2 C4_1 C -0.2110341172 0.1753327988 -0.3860799656 C3 -0.0094750000 2 C6_1 C -0.1834673741 -0.0141981858 -0.5055740052 C3 -0.1201610000 2 C3_1 C -0.1831925629 0.0458718935 -0.3281083842 C3 -0.3694294000 2 H4_1 H -0.2320363706 0.3011695263 -0.3595811481 H 0.1201610000 0 C7_1 C -0.1559245534 -0.1459637619 -0.4495560192 C3 -0.1393062000 2 H6_1 H -0.1830162412 -0.0342412548 -0.5749255308 H 0.1201610000 0 N1_1 N -0.1842778668 0.1069963387 -0.2378722980 N 0.6580224000 2 C2_1 C -0.1548721455 -0.1273681140 -0.3590228823 C3 0.4659746000 2 H7_1 H -0.1350354240 -0.2671275403 -0.4776093046 H 0.1201610000 0 O0_1 O -0.1609644853 -0.0199482283 -0.1820644376 O1 -0.3770620000 2 O1_1 O -0.2079625619 0.2874130140 -0.2160730185 O1 -0.3770620000 2 N0_1 N -0.1285305713 -0.2637413553 -0.3012481724 N -0.5066723000 2 C8_1 C -0.0984799646 -0.4274193466 -0.3131545070 C3 0.4517458000 2 H0_1 H -0.1326667333 -0.2212194572 -0.2379506096 H 0.3325750000 0 S0_1 S -0.0841759609 -0.5109318481 -0.4105383249 S2 -0.0456008000 3 C9_1 C -0.0744653418 -0.5507904910 -0.2444506705 C3 -0.4854364000 2 C11_1 C -0.0460751187 -0.6984126044 -0.3613088339 C3 0.0995224000 2 C0_1 C -0.0792129390 -0.5199172615 -0.1571771368 C2 0.5043514000 1 C10_1 C -0.0448640944 -0.7041514748 -0.2733913734 C3 -0.1193350000 2 C1_1 C -0.0199539992 -0.8232046533 -0.4150157997 C4 -0.1639421000 3 N2_1 N -0.0831161677 -0.4915958706 -0.0845232282 N -0.4826460000 1 H8_1 H -0.0236763398 -0.8192679137 -0.2300915646 H 0.1201610000 0 H1_1 H -0.0008309788 -0.9853985813 -0.3760021149 H 0.0677642000 0 H2_1 H -0.0057837948 -0.6100922826 -0.4399518738 H 0.0677642000 0 H3_1 H -0.0323002619 -0.9702596817 -0.4709053421 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_779 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3386219508 _cell_length_b 3.8623269634 _cell_length_c 37.4637946979 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.5166315319 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4398576437 0.8517261936 0.1353745759 S2 -0.0456008000 3 C8_0 C -0.2388856185 0.7230291757 0.1469166511 C3 0.4517458000 2 C11_0 C -0.4504289925 0.9675167435 0.1796980672 C3 0.0995224000 2 N0_0 N -0.1384135518 0.6145593666 0.1237087612 N -0.5066723000 2 C9_0 C -0.1835609701 0.7670508182 0.1842683998 C3 -0.4854364000 2 C1_0 C -0.6051533341 1.1038387564 0.1887390150 C4 -0.1639421000 3 C10_0 C -0.3046760255 0.9083185241 0.2024185372 C3 -0.1193350000 2 C2_0 C -0.1722657657 0.4882618443 0.0891162655 C3 0.4659746000 2 H0_0 H -0.0139964374 0.6282022688 0.1332763819 H 0.3325750000 0 C0_0 C -0.0254395221 0.6682385857 0.2013453653 C2 0.5043514000 1 H1_0 H -0.6889652170 0.8945147907 0.1930664050 H 0.0677642000 0 H2_0 H -0.6702737215 1.2724931396 0.1673259477 H 0.0677642000 0 H3_0 H -0.5784899225 1.2547368389 0.2139196717 H 0.0677642000 0 H8_0 H -0.2810415936 0.9636528621 0.2314074978 H 0.1201610000 0 C3_0 C -0.0429299765 0.4072124627 0.0698505395 C3 -0.3694294000 2 C7_0 C -0.3334820889 0.4252422674 0.0705921547 C3 -0.1393062000 2 N2_0 N 0.1060452556 0.5784416406 0.2145495852 N -0.4826460000 1 N1_0 N 0.1259755989 0.4565168036 0.0851971003 N 0.6580224000 2 C4_0 C -0.0780017592 0.2774074652 0.0341997416 C3 -0.0094750000 2 C6_0 C -0.3641369472 0.2947202099 0.0356941352 C3 -0.1201610000 2 H7_0 H -0.4361386509 0.4726752354 0.0841569089 H 0.1201610000 0 O0_0 O 0.1636183987 0.5811950133 0.1169930618 O1 -0.3770620000 2 O1_0 O 0.2326853258 0.3788686100 0.0671139970 O1 -0.3770620000 2 C5_0 C -0.2366645438 0.2227542637 0.0168338775 C3 -0.1201610000 2 H4_0 H 0.0250237840 0.2262449022 0.0209119904 H 0.1201610000 0 H6_0 H -0.4905093565 0.2481943697 0.0229160137 H 0.1201610000 0 H5_0 H -0.2618731982 0.1267849808 -0.0109817090 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_780 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1472112784 _cell_length_b 9.4008335472 _cell_length_c 16.5627664397 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.3359911257 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5052399972 0.2804795801 -0.0196582887 S2 -0.0456008000 3 C8_0 C -0.2908471230 0.3196525373 -0.0363082207 C3 0.4517458000 2 C11_0 C -0.5091520841 0.1628588550 0.0622038027 C3 0.0995224000 2 N0_0 N -0.1913124460 0.4094205443 -0.0956149530 N -0.5066723000 2 C9_0 C -0.2255030862 0.2432135015 0.0205048571 C3 -0.4854364000 2 C1_0 C -0.6693004855 0.0864112987 0.1075077652 C4 -0.1639421000 3 C10_0 C -0.3515627743 0.1553489014 0.0759155970 C3 -0.1193350000 2 C2_0 C -0.2255487620 0.4902181745 -0.1575391465 C3 0.4659746000 2 H0_0 H -0.0644913146 0.4199489781 -0.0958800642 H 0.3325750000 0 C0_0 C -0.0523611532 0.2524370479 0.0192268946 C2 0.5043514000 1 H1_0 H -0.6401153369 0.0084499933 0.1506127481 H 0.0677642000 0 H2_0 H -0.7255308341 0.0299607379 0.0638360977 H 0.0677642000 0 H3_0 H -0.7674594369 0.1596405783 0.1443726096 H 0.0677642000 0 H8_0 H -0.3244325424 0.0888167286 0.1242762513 H 0.1201610000 0 C3_0 C -0.0915724211 0.5724293957 -0.2131574454 C3 -0.3694294000 2 C7_0 C -0.3899317693 0.5011374996 -0.1696698548 C3 -0.1393062000 2 N2_0 N 0.0930015575 0.2627175008 0.0154510639 N -0.4826460000 1 N1_0 N 0.0786847477 0.5794995690 -0.2050294679 N 0.6580224000 2 C4_0 C -0.1233815288 0.6538422943 -0.2782543050 C3 -0.0094750000 2 C6_0 C -0.4194198525 0.5851474734 -0.2327120241 C3 -0.1201610000 2 H7_0 H -0.4980908161 0.4455374793 -0.1277167206 H 0.1201610000 0 O0_0 O 0.1218982183 0.4968563527 -0.1541531916 O1 -0.3770620000 2 O1_0 O 0.1820458677 0.6673950121 -0.2484164999 O1 -0.3770620000 2 C5_0 C -0.2851927666 0.6604414079 -0.2888092589 C3 -0.1201610000 2 H4_0 H -0.0163781172 0.7120672325 -0.3190883903 H 0.1201610000 0 H6_0 H -0.5497788349 0.5934995402 -0.2375294129 H 0.1201610000 0 H5_0 H -0.3073885972 0.7242558326 -0.3395129513 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_781 _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 7.3508656853 _cell_length_b 3.8472715900 _cell_length_c 20.9193886862 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.8209998179 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7262168634 0.5414375036 0.1757245692 S2 -0.0456008000 3 C8_0 C -0.9337222774 0.6919141800 0.1951916809 C3 0.4517458000 2 C11_0 C -0.7843145492 0.6474327651 0.0948569154 C3 0.0995224000 2 N0_0 N -0.9930539926 0.6557002956 0.2544917947 N -0.5066723000 2 C9_0 C -1.0428015119 0.8220975892 0.1405317264 C3 -0.4854364000 2 C1_0 C -0.6541547794 0.5843059684 0.0473489197 C4 -0.1639421000 3 C10_0 C -0.9559951622 0.7917706507 0.0836939722 C3 -0.1193350000 2 C2_0 C -0.8913627749 0.6639375458 0.3146379534 C3 0.4659746000 2 H0_0 H -1.1290762601 0.5932850690 0.2558788764 H 0.3325750000 0 C0_0 C -1.2144339937 0.9804668123 0.1432809071 C2 0.5043514000 1 H1_0 H -0.7076732804 0.7023320867 0.0007833831 H 0.0677642000 0 H2_0 H -0.6335034700 0.3054054201 0.0399086310 H 0.0677642000 0 H3_0 H -0.5187711543 0.6962561594 0.0640139913 H 0.0677642000 0 H8_0 H -1.0178527633 0.8826171148 0.0364819942 H 0.1201610000 0 C3_0 C -0.9671237378 0.5454441831 0.3702525724 C3 -0.3694294000 2 C7_0 C -0.7098964001 0.7932599544 0.3246430678 C3 -0.1393062000 2 N2_0 N -1.3548761952 1.1199537022 0.1458944779 N -0.4826460000 1 N1_0 N -1.1482237433 0.3997133013 0.3658308455 N 0.6580224000 2 C4_0 C -0.8641693429 0.5623664184 0.4319089176 C3 -0.0094750000 2 C6_0 C -0.6106675013 0.8083838373 0.3857291697 C3 -0.1201610000 2 H7_0 H -0.6483831305 0.8913961243 0.2837147275 H 0.1201610000 0 O0_0 O -1.2549040997 0.4192436424 0.3131514955 O1 -0.3770620000 2 O1_0 O -1.1961290526 0.2529654981 0.4140791842 O1 -0.3770620000 2 C5_0 C -0.6877753568 0.6937709273 0.4399184474 C3 -0.1201610000 2 H4_0 H -0.9275434695 0.4727650649 0.4729307554 H 0.1201610000 0 H6_0 H -0.4728398631 0.9190285964 0.3912954919 H 0.1201610000 0 H5_0 H -0.6114916354 0.7130725809 0.4881588230 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 7.1658970137 _cell_length_b 11.3431213876 _cell_length_c 15.4615150319 _cell_angle_alpha 79.1386470426 _cell_angle_beta 85.4640923128 _cell_angle_gamma 101.0649580946 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1931833003 0.3069229646 0.5240481259 S2 -0.0456008000 3 C8_0 C 0.3463496583 0.3108696395 0.4309576978 C3 0.4517458000 2 C11_0 C 0.1757764096 0.1508962482 0.5634567781 C3 0.0995224000 2 N0_0 N 0.4215209147 0.4102658521 0.3641237127 N -0.5066723000 2 C9_0 C 0.3814204874 0.1928663633 0.4311811051 C3 -0.4854364000 2 C1_0 C 0.0572620801 0.0870724813 0.6490644705 C4 -0.1639421000 3 C10_0 C 0.2830675527 0.1036060385 0.5069689625 C3 -0.1193350000 2 C2_0 C 0.4114924759 0.5316686108 0.3523691175 C3 0.4659746000 2 H0_0 H 0.5022345202 0.3944500478 0.3105059000 H 0.3325750000 0 C0_0 C 0.4984806708 0.1633649320 0.3643950977 C2 0.5043514000 1 H1_0 H 0.1240666203 0.0143270694 0.6823424493 H 0.0677642000 0 H2_0 H -0.0887355872 0.0448841477 0.6385447834 H 0.0677642000 0 H3_0 H 0.0456271113 0.1500633631 0.6940302907 H 0.0677642000 0 H8_0 H 0.2949014385 0.0078093104 0.5193463222 H 0.1201610000 0 C3_0 C 0.4873935563 0.6137984457 0.2691848513 C3 -0.3694294000 2 C7_0 C 0.3279703087 0.5826720934 0.4184591881 C3 -0.1393062000 2 N2_0 N 0.5927285396 0.1336137742 0.3102218683 N -0.4826460000 1 N1_0 N 0.5688521472 0.5734245473 0.1950763270 N 0.6580224000 2 C4_0 C 0.4837559691 0.7393254853 0.2561263643 C3 -0.0094750000 2 C6_0 C 0.3253973294 0.7065262691 0.4040193236 C3 -0.1201610000 2 H7_0 H 0.2672572685 0.5263700105 0.4832112414 H 0.1201610000 0 O0_0 O 0.6039443751 0.6437672436 0.1207487642 O1 -0.3770620000 2 O1_0 O 0.6029058619 0.4662548680 0.2064379692 O1 -0.3770620000 2 C5_0 C 0.4051306517 0.7864196100 0.3231164828 C3 -0.1201610000 2 H4_0 H 0.5483908640 0.7975646522 0.1925451807 H 0.1201610000 0 H6_0 H 0.2622525961 0.7409617996 0.4581288796 H 0.1201610000 0 H5_0 H 0.4083119798 0.8844430195 0.3133747080 H 0.1201610000 0 N2_1 N -0.1196389970 0.4272092079 0.3707629170 N -0.4826460000 1 C0_1 C -0.0394709256 0.3971032389 0.3123158679 C2 0.5043514000 1 C9_1 C 0.0591014301 0.3616690778 0.2422307966 C3 -0.4854364000 2 C8_1 C 0.1257280929 0.4406102088 0.1593373365 C3 0.4517458000 2 C10_1 C 0.1013726799 0.2432202536 0.2468722347 C3 -0.1193350000 2 S0_1 S 0.2383540621 0.3656688207 0.0905909004 S2 -0.0456008000 3 N0_1 N 0.1033916966 0.5593787075 0.1406924967 N -0.5066723000 2 C11_1 C 0.1970765027 0.2303051483 0.1699966786 C3 0.0995224000 2 H8_1 H 0.0580567140 0.1701640532 0.3055182174 H 0.1201610000 0 C2_1 C 0.1466532639 0.6484915059 0.0648157374 C3 0.4659746000 2 H0_1 H 0.0381586208 0.5908920869 0.1917634560 H 0.3325750000 0 C1_1 C 0.2558705973 0.1194413379 0.1478036273 C4 -0.1639421000 3 C3_1 C 0.0963833858 0.7652658667 0.0641201066 C3 -0.3694294000 2 C7_1 C 0.2368825768 0.6322798339 -0.0155385187 C3 -0.1393062000 2 H1_1 H 0.3353642677 0.1394635776 0.0812953837 H 0.0677642000 0 H2_1 H 0.3481704811 0.0840605459 0.1954396861 H 0.0677642000 0 H3_1 H 0.1294151292 0.0456846949 0.1496881394 H 0.0677642000 0 N1_1 N -0.0070388350 0.7904995840 0.1385960061 N 0.6580224000 2 C4_1 C 0.1430298397 0.8595819754 -0.0124471518 C3 -0.0094750000 2 C6_1 C 0.2777388926 0.7256459124 -0.0903536190 C3 -0.1201610000 2 H7_1 H 0.2750240831 0.5452339881 -0.0203233078 H 0.1201610000 0 O0_1 O -0.0356451310 0.7141954827 0.2126509717 O1 -0.3770620000 2 O1_1 O -0.0684258250 0.8876470158 0.1306613003 O1 -0.3770620000 2 C5_1 C 0.2335329509 0.8408247187 -0.0891832571 C3 -0.1201610000 2 H4_1 H 0.1048997165 0.9471178295 -0.0099825896 H 0.1201610000 0 H6_1 H 0.3449003726 0.7084741651 -0.1510237107 H 0.1201610000 0 H5_1 H 0.2677363407 0.9133619086 -0.1486662053 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_783 _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 44.3418548047 _cell_length_b 6.5645765410 _cell_length_c 8.3407786450 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1667213905 0.8779116924 0.9068370977 S2 -0.0456008000 3 C8_0 C 0.1454651022 0.8855539750 1.0798190741 C3 0.4517458000 2 C11_0 C 0.2005613485 0.8658738461 1.0117002952 C3 0.0995224000 2 N0_0 N 0.1147464691 0.8993359786 1.0929585639 N -0.5066723000 2 C9_0 C 0.1644040893 0.8779358453 1.2149225509 C3 -0.4854364000 2 C1_0 C 0.2298089192 0.8559661707 0.9234756329 C4 -0.1639421000 3 C10_0 C 0.1955991853 0.8671989683 1.1735013434 C3 -0.1193350000 2 C2_0 C 0.0922834123 0.9108064534 0.9804780538 C3 0.4659746000 2 H0_0 H 0.1059609444 0.9050240814 1.2082505663 H 0.3325750000 0 C0_0 C 0.1527638499 0.8808038523 1.3718230874 C2 0.5043514000 1 H1_0 H 0.2484259730 0.8460673047 1.0098859021 H 0.0677642000 0 H2_0 H 0.2333843679 0.9921328366 0.8487959585 H 0.0677642000 0 H3_0 H 0.2309901852 0.7216060553 0.8447962928 H 0.0677642000 0 H8_0 H 0.2135456863 0.8604816606 1.2621932483 H 0.1201610000 0 C3_0 C 0.0613771920 0.9285917524 1.0302294326 C3 -0.3694294000 2 C7_0 C 0.0978988990 0.9065661884 0.8141764614 C3 -0.1393062000 2 N2_0 N 0.1419962604 0.8828584559 1.5000519846 N -0.4826460000 1 N1_0 N 0.0524898595 0.9272763648 1.1952966178 N 0.6580224000 2 C4_0 C 0.0381934379 0.9485189939 0.9158867151 C3 -0.0094750000 2 C6_0 C 0.0747948363 0.9243467633 0.7040198619 C3 -0.1201610000 2 H7_0 H 0.1206452784 0.8897664847 0.7675783822 H 0.1201610000 0 O0_0 O 0.0251602037 0.9305243819 1.2308570423 O1 -0.3770620000 2 O1_0 O 0.0725984830 0.9214670946 1.3033021063 O1 -0.3770620000 2 C5_0 C 0.0447167709 0.9475527240 0.7540728690 C3 -0.1201610000 2 H4_0 H 0.0151394816 0.9656821727 0.9579771288 H 0.1201610000 0 H6_0 H 0.0801957929 0.9212494553 0.5767495012 H 0.1201610000 0 H5_0 H 0.0265992589 0.9652626871 0.6671278271 H 0.1201610000 0 H6_1 H 0.1689909238 1.3756706138 0.8194768599 H 0.1201610000 0 C6_1 C 0.1743564719 1.3745554082 0.6921402604 C3 -0.1201610000 2 C5_1 C 0.2045801515 1.3647425197 0.6418060770 C3 -0.1201610000 2 C7_1 C 0.1511000959 1.3825989368 0.5822007734 C3 -0.1393062000 2 C4_1 C 0.2110395641 1.3634438416 0.4798942645 C3 -0.0094750000 2 H5_1 H 0.2228739016 1.3582423892 0.7286513228 H 0.1201610000 0 C2_1 C 0.1566968162 1.3813450071 0.4158443673 C3 0.4659746000 2 H7_1 H 0.1282516571 1.3891983894 0.6289800144 H 0.1201610000 0 C3_1 C 0.1876626623 1.3715192560 0.3657449721 C3 -0.3694294000 2 H4_1 H 0.2342036326 1.3563616654 0.4376589382 H 0.1201610000 0 N0_1 N 0.1341602355 1.3890924562 0.3035865345 N -0.5066723000 2 N1_1 N 0.1964249746 1.3700187917 0.2004665910 N 0.6580224000 2 C8_1 C 0.1034896741 1.4066161910 0.3169900159 C3 0.4517458000 2 H0_1 H 0.1429320083 1.3843658345 0.1882119956 H 0.3325750000 0 O0_1 O 0.2237182449 1.3666385599 0.1643090380 O1 -0.3770620000 2 O1_1 O 0.1762233476 1.3725510852 0.0928379231 O1 -0.3770620000 2 S0_1 S 0.0824006426 1.4232564191 0.4901244440 S2 -0.0456008000 3 C9_1 C 0.0844962885 1.4140069579 0.1820842634 C3 -0.4854364000 2 C11_1 C 0.0485658768 1.4396700075 0.3856607262 C3 0.0995224000 2 C0_1 C 0.0960799092 1.4079967684 0.0251064997 C2 0.5043514000 1 C10_1 C 0.0533854982 1.4318162590 0.2238258761 C3 -0.1193350000 2 C1_1 C 0.0195881039 1.4661630492 0.4742099239 C4 -0.1639421000 3 N2_1 N 0.1068479241 1.4043581502 -0.1031059016 N -0.4826460000 1 H8_1 H 0.0354104803 1.4398289291 0.1353528658 H 0.1201610000 0 H1_1 H 0.0164189437 1.3495674585 0.5674680912 H 0.0677642000 0 H2_1 H 0.0185312408 1.6165977126 0.5323090924 H 0.0677642000 0 H3_1 H 0.0006623470 1.4551059835 0.3898313681 H 0.0677642000 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 40.6906980120 _cell_length_b 8.4500407287 _cell_length_c 14.0710581524 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.6965083127 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4375493723 1.2808129295 0.6328857138 S2 -0.0456008000 3 C8_0 C 0.4611131290 1.1101277657 0.6368524362 C3 0.4517458000 2 C11_0 C 0.4021292669 1.1795474664 0.6520077289 C3 0.0995224000 2 N0_0 N 0.4937898409 1.0983204278 0.6251059436 N -0.5066723000 2 C9_0 C 0.4415488224 0.9781499092 0.6514715549 C3 -0.4854364000 2 C1_0 C 0.3714049908 1.2702583505 0.6621335304 C4 -0.1639421000 3 C10_0 C 0.4081475076 1.0202728417 0.6597006529 C3 -0.1193350000 2 C2_0 C 0.5170915327 1.2120071639 0.6154733905 C3 0.4659746000 2 H0_0 H 0.5035129174 0.9854120818 0.6219754246 H 0.3325750000 0 C0_0 C 0.4538632343 0.8218054311 0.6559364830 C2 0.5043514000 1 H1_0 H 0.3662478717 1.3655882809 0.6084759355 H 0.0677642000 0 H2_0 H 0.3736745502 1.3240617663 0.7341762268 H 0.0677642000 0 H3_0 H 0.3496954407 1.1915950826 0.6522410375 H 0.0677642000 0 H8_0 H 0.3895320167 0.9337063572 0.6718276366 H 0.1201610000 0 C3_0 C 0.5499567416 1.1672333860 0.6010284116 C3 -0.3694294000 2 C7_0 C 0.5106946200 1.3756933889 0.6207169368 C3 -0.1393062000 2 N2_0 N 0.4642728789 0.6923912236 0.6582898172 N -0.4826460000 1 N1_0 N 0.5605065086 1.0058064748 0.5992574818 N 0.6580224000 2 C4_0 C 0.5736244307 1.2832245684 0.5882815945 C3 -0.0094750000 2 C6_0 C 0.5344513642 1.4875786366 0.6086274120 C3 -0.1201610000 2 H7_0 H 0.4869912312 1.4192413415 0.6359983903 H 0.1201610000 0 O0_0 O 0.5899411965 0.9751176378 0.5913275051 O1 -0.3770620000 2 O1_0 O 0.5397221034 0.8960860821 0.6061458766 O1 -0.3770620000 2 C5_0 C 0.5659878420 1.4420188525 0.5904755596 C3 -0.1201610000 2 H4_0 H 0.5979604025 1.2438533805 0.5759185590 H 0.1201610000 0 H6_0 H 0.5283273142 1.6123770286 0.6138035913 H 0.1201610000 0 H5_0 H 0.5841976997 1.5304947578 0.5779980988 H 0.1201610000 0 H2_1 H 0.3789912722 1.6095615288 0.7277854920 H 0.0677642000 0 C1_1 C 0.3664462220 1.6648920123 0.7827719752 C4 -0.1639421000 3 C11_1 C 0.3348703305 1.7451972457 0.7393539498 C3 0.0995224000 2 H1_1 H 0.3620647274 1.5727157709 0.8342997258 H 0.0677642000 0 H3_1 H 0.3835776798 1.7520874530 0.8222149773 H 0.0677642000 0 S0_1 S 0.2998850362 1.6370095142 0.6889239930 S2 -0.0456008000 3 C10_1 C 0.3282943718 1.9037614502 0.7336292828 C3 -0.1193350000 2 C8_1 C 0.2761218623 1.8051160337 0.6588247741 C3 0.4517458000 2 C9_1 C 0.2952173824 1.9405132770 0.6875013548 C3 -0.4854364000 2 H8_1 H 0.3462895343 1.9927856142 0.7642609355 H 0.1201610000 0 N0_1 N 0.2434152486 1.8124754174 0.6152973391 N -0.5066723000 2 C0_1 C 0.2827787433 2.0957151361 0.6737151076 C2 0.5043514000 1 C2_1 C 0.2202845517 1.6968991468 0.5864641294 C3 0.4659746000 2 H0_1 H 0.2328316715 1.9242087196 0.6061943484 H 0.3325750000 0 N2_1 N 0.2727478748 2.2254915420 0.6625309418 N -0.4826460000 1 C3_1 C 0.1861288595 1.7383562664 0.5515999332 C3 -0.3694294000 2 C7_1 C 0.2281803318 1.5340674429 0.5890385704 C3 -0.1393062000 2 N1_1 N 0.1747156356 1.8986563769 0.5429127748 N 0.6580224000 2 C4_1 C 0.1619732998 1.6200647450 0.5251070745 C3 -0.0094750000 2 C6_1 C 0.2040073272 1.4199564987 0.5625077175 C3 -0.1201610000 2 H7_1 H 0.2535592325 1.4932891972 0.6128778687 H 0.1201610000 0 O0_1 O 0.1953648183 2.0105121356 0.5653269752 O1 -0.3770620000 2 O1_1 O 0.1445064858 1.9264313793 0.5135142699 O1 -0.3770620000 2 C5_1 C 0.1705344486 1.4621061527 0.5315637120 C3 -0.1201610000 2 H4_1 H 0.1364197695 1.6567548895 0.4997874540 H 0.1201610000 0 H6_1 H 0.2113165972 1.2958679097 0.5668243491 H 0.1201610000 0 H5_1 H 0.1514382157 1.3719429433 0.5134796638 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_785 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 38.3439464357 _cell_length_b 3.9076422573 _cell_length_c 16.1098234811 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.4988094949 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3912160496 0.5489936327 -0.0546640602 S2 -0.0456008000 3 C8_0 C -0.4005429639 0.7458188997 -0.1526526385 C3 0.4517458000 2 C11_0 C -0.4359855063 0.4952873040 -0.0521710351 C3 0.0995224000 2 N0_0 N -0.3764233788 0.8481686766 -0.2006570356 N -0.5066723000 2 C9_0 C -0.4374183088 0.7706205650 -0.1813104879 C3 -0.4854364000 2 C1_0 C -0.4469314978 0.3378255716 0.0228398603 C4 -0.1639421000 3 C10_0 C -0.4571227837 0.6240314743 -0.1239218291 C3 -0.1193350000 2 C2_0 C -0.3409669269 0.9221052524 -0.1782445547 C3 0.4659746000 2 H0_0 H -0.3859292116 0.8824944253 -0.2648757981 H 0.3325750000 0 C0_0 C -0.4526237983 0.9386744816 -0.2573583549 C2 0.5043514000 1 H1_0 H -0.4290835342 0.1301545332 0.0499989064 H 0.0677642000 0 H2_0 H -0.4738613512 0.2323629783 0.0039295880 H 0.0677642000 0 H3_0 H -0.4474307732 0.5268822793 0.0732260110 H 0.0677642000 0 H8_0 H -0.4860263158 0.6166256843 -0.1357522757 H 0.1201610000 0 C3_0 C -0.3207805309 1.0092330045 -0.2413928910 C3 -0.3694294000 2 C7_0 C -0.3223393712 0.9210242890 -0.0929819039 C3 -0.1393062000 2 N2_0 N -0.4648101308 1.0857076991 -0.3197360534 N -0.4826460000 1 N1_0 N -0.3361432717 1.0227851327 -0.3300706997 N 0.6580224000 2 C4_0 C -0.2842982697 1.0856307293 -0.2181905487 C3 -0.0094750000 2 C6_0 C -0.2864625900 0.9960351129 -0.0720368621 C3 -0.1201610000 2 H7_0 H -0.3364308018 0.8694136579 -0.0420120790 H 0.1201610000 0 O0_0 O -0.3692186853 0.9679327657 -0.3541856536 O1 -0.3770620000 2 O1_0 O -0.3167271745 1.0871062272 -0.3819195533 O1 -0.3770620000 2 C5_0 C -0.2668919055 1.0777417068 -0.1345445565 C3 -0.1201610000 2 H4_0 H -0.2704617837 1.1506794855 -0.2687468536 H 0.1201610000 0 H6_0 H -0.2735713516 0.9933094236 -0.0053175199 H 0.1201610000 0 H5_0 H -0.2385506787 1.1356737787 -0.1177306791 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_786 _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 41.9834250409 _cell_length_b 29.2917057712 _cell_length_c 3.8490524604 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0734441793 -0.1095920303 -0.1872626260 S2 -0.0456008000 3 C8_0 C -0.0769781748 -0.1660602210 -0.0680587595 C3 0.4517458000 2 C11_0 C -0.0334947981 -0.1152165596 -0.2920889988 C3 0.0995224000 2 N0_0 N -0.1037793950 -0.1869478336 0.0612831523 N -0.5066723000 2 C9_0 C -0.0478889763 -0.1888171348 -0.1204366644 C3 -0.4854364000 2 C1_0 C -0.0152876892 -0.0741506135 -0.4089713445 C4 -0.1639421000 3 C10_0 C -0.0233623638 -0.1592622900 -0.2455290813 C3 -0.1193350000 2 C2_0 C -0.1324190296 -0.1692743524 0.1685873418 C3 0.4659746000 2 H0_0 H -0.1023964290 -0.2217070403 0.1086601905 H 0.3325750000 0 C0_0 C -0.0436216626 -0.2355330908 -0.0452243367 C2 0.5043514000 1 H1_0 H -0.0235061492 -0.0430271875 -0.2769538971 H 0.0677642000 0 H2_0 H -0.0179943995 -0.0681971332 -0.6892766891 H 0.0677642000 0 H3_0 H 0.0100940935 -0.0788170429 -0.3511963817 H 0.0677642000 0 H8_0 H 0.0007463953 -0.1713065103 -0.2967536767 H 0.1201610000 0 C3_0 C -0.1561266993 -0.1983310726 0.3211432927 C3 -0.3694294000 2 C7_0 C -0.1402651607 -0.1224979393 0.1415053501 C3 -0.1393062000 2 N2_0 N -0.0406334646 -0.2744014813 0.0183733532 N -0.4826460000 1 N1_0 N -0.1506673185 -0.2456531700 0.3918948472 N 0.6580224000 2 C4_0 C -0.1859075303 -0.1807780175 0.4225140034 C3 -0.0094750000 2 C6_0 C -0.1695323702 -0.1058702864 0.2464449548 C3 -0.1201610000 2 H7_0 H -0.1232752062 -0.0980231138 0.0390112684 H 0.1201610000 0 O0_0 O -0.1249417659 -0.2640140816 0.2901587035 O1 -0.3770620000 2 O1_0 O -0.1711580588 -0.2678659300 0.5550252885 O1 -0.3770620000 2 C5_0 C -0.1928584628 -0.1350549670 0.3842395613 C3 -0.1201610000 2 H4_0 H -0.2028207142 -0.2046758296 0.5350533873 H 0.1201610000 0 H6_0 H -0.1744658182 -0.0695750760 0.2195033541 H 0.1201610000 0 H5_0 H -0.2157854689 -0.1213232523 0.4646870210 H 0.1201610000 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 7.8276807939 _cell_length_b 45.8926710977 _cell_length_c 7.5927255404 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.8218871876 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3874704866 0.1574307646 0.6556755346 S2 -0.0456008000 3 C8_0 C -0.1634873806 0.1720809269 0.7187097440 C3 0.4517458000 2 C11_0 C -0.2927158205 0.1255715114 0.7881423813 C3 0.0995224000 2 N0_0 N -0.1290001384 0.1998370735 0.6748161392 N -0.5066723000 2 C9_0 C -0.0209530977 0.1526554281 0.8402613525 C3 -0.4854364000 2 C1_0 C -0.4230021143 0.1017729154 0.7869143687 C4 -0.1639421000 3 C10_0 C -0.0971188825 0.1263546265 0.8783541052 C3 -0.1193350000 2 C2_0 C -0.2536533087 0.2190911470 0.5388372471 C3 0.4659746000 2 H0_0 H -0.0044454913 0.2099585455 0.7731369759 H 0.3325750000 0 C0_0 C 0.1762202009 0.1585830727 0.9149202217 C2 0.5043514000 1 H1_0 H -0.5084838452 0.0928523086 0.6382617704 H 0.0677642000 0 H2_0 H -0.5229161188 0.1092848290 0.8427906567 H 0.0677642000 0 H3_0 H -0.3382485404 0.0838246603 0.8813139540 H 0.0677642000 0 H8_0 H -0.0065158982 0.1087688389 0.9688918410 H 0.1201610000 0 C3_0 C -0.2147789380 0.2497203676 0.5539777603 C3 -0.3694294000 2 C7_0 C -0.4252041488 0.2098276502 0.3786267129 C3 -0.1393062000 2 N2_0 N 0.3401746502 0.1633702632 0.9749250391 N -0.4826460000 1 N1_0 N -0.0398401934 0.2617615734 0.7013135197 N 0.6580224000 2 C4_0 C -0.3514946173 0.2695379218 0.4256758211 C3 -0.0094750000 2 C6_0 C -0.5557888687 0.2296235059 0.2513234318 C3 -0.1201610000 2 H7_0 H -0.4540216387 0.1866526623 0.3508796138 H 0.1201610000 0 O0_0 O 0.0825035129 0.2450256345 0.8290674324 O1 -0.3770620000 2 O1_0 O -0.0098483818 0.2884282378 0.7014165178 O1 -0.3770620000 2 C5_0 C -0.5224768852 0.2597628553 0.2769098125 C3 -0.1201610000 2 H4_0 H -0.3186395661 0.2926615506 0.4488870716 H 0.1201610000 0 H6_0 H -0.6855601800 0.2214889279 0.1291749820 H 0.1201610000 0 H5_0 H -0.6285739147 0.2750741755 0.1779871471 H 0.1201610000 0 H3_1 H -0.8390737639 0.1540456848 0.5394542328 H 0.0677642000 0 C1_1 C -0.9290231672 0.1461814672 0.3885757471 C4 -0.1639421000 3 C11_1 C -1.0629026394 0.1227849171 0.3843002698 C3 0.0995224000 2 H1_1 H -0.8326337683 0.1385413459 0.3284815921 H 0.0677642000 0 H2_1 H -1.0100493181 0.1647894163 0.2999265747 H 0.0677642000 0 S0_1 S -0.9720457539 0.0907039149 0.5150584493 S2 -0.0456008000 3 C10_1 C -1.2585236194 0.1222338481 0.2893293190 C3 -0.1193350000 2 C8_1 C -1.1973177642 0.0761266534 0.4443598141 C3 0.4517458000 2 C9_1 C -1.3378744066 0.0958432653 0.3219836332 C3 -0.4854364000 2 H8_1 H -1.3467242068 0.1399135827 0.1974925946 H 0.1201610000 0 N0_1 N -1.2359530301 0.0484831791 0.4848880921 N -0.5066723000 2 C0_1 C -1.5355214476 0.0898673562 0.2400572498 C2 0.5043514000 1 C2_1 C -1.1169055089 0.0281954709 0.6155463815 C3 0.4659746000 2 H0_1 H -1.3670310208 0.0395631654 0.3911726545 H 0.3325750000 0 N2_1 N -1.6998309266 0.0848379348 0.1725898910 N -0.4826460000 1 C3_1 C -1.1693265741 -0.0019804753 0.5978088188 C3 -0.3694294000 2 C7_1 C -0.9385926417 0.0357990304 0.7725013407 C3 -0.1393062000 2 N1_1 N -1.3429340896 -0.0127215121 0.4407607584 N 0.6580224000 2 C4_1 C -1.0474269995 -0.0227322818 0.7320169258 C3 -0.0094750000 2 C6_1 C -0.8182200904 0.0149378773 0.8994823776 C3 -0.1201610000 2 H7_1 H -0.8960443852 0.0585657564 0.7992171635 H 0.1201610000 0 O0_1 O -1.4626911509 0.0053194382 0.3223836120 O1 -0.3770620000 2 O1_1 O -1.3735397564 -0.0393879834 0.4212352593 O1 -0.3770620000 2 C5_1 C -0.8712446862 -0.0145511879 0.8800888746 C3 -0.1201610000 2 H4_1 H -1.0973462902 -0.0451676520 0.7152616718 H 0.1201610000 0 H6_1 H -0.6821208066 0.0216663875 1.0190935974 H 0.1201610000 0 H5_1 H -0.7761476411 -0.0305022746 0.9846407695 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_788 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9782414687 _cell_length_b 19.5598537880 _cell_length_c 16.4793048101 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.1999020213 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8427128500 0.8794405241 0.9769011215 S2 -0.0456008000 3 C8_0 C 0.8608819055 0.9533880194 1.0365912463 C3 0.4517458000 2 C11_0 C 1.0123568297 0.8385371294 1.0586587126 C3 0.0995224000 2 N0_0 N 0.7613935238 1.0118640922 1.0127436993 N -0.5066723000 2 C9_0 C 0.9968252070 0.9461791397 1.1173679454 C3 -0.4854364000 2 C1_0 C 1.0642067419 0.7670610923 1.0463943552 C4 -0.1639421000 3 C10_0 C 1.0804193300 0.8805912827 1.1287658938 C3 -0.1193350000 2 C2_0 C 0.6219851954 1.0288533615 0.9396253520 C3 0.4659746000 2 H0_0 H 0.7926253776 1.0517143594 1.0571195265 H 0.3325750000 0 C0_0 C 1.0392230674 0.9994267315 1.1786781247 C2 0.5043514000 1 H1_0 H 1.1730159185 0.7503243536 1.1044155388 H 0.0677642000 0 H2_0 H 1.1098555402 0.7621367044 0.9908926535 H 0.0677642000 0 H3_0 H 0.9516513660 0.7315870635 1.0353866578 H 0.0677642000 0 H8_0 H 1.1867247035 0.8650994190 1.1876024894 H 0.1201610000 0 C3_0 C 0.5426773304 1.0954750824 0.9313837952 C3 -0.3694294000 2 C7_0 C 0.5480071304 0.9835163568 0.8695778162 C3 -0.1393062000 2 N2_0 N 1.0695431448 1.0452301081 1.2274139097 N -0.4826460000 1 N1_0 N 0.6023228770 1.1467981478 0.9975695527 N 0.6580224000 2 C4_0 C 0.4005884107 1.1139457404 0.8565480343 C3 -0.0094750000 2 C6_0 C 0.4061205418 1.0024484475 0.7968608504 C3 -0.1201610000 2 H7_0 H 0.6014310658 0.9321558031 0.8720135860 H 0.1201610000 0 O0_0 O 0.7273256219 1.1327751731 1.0676737006 O1 -0.3770620000 2 O1_0 O 0.5302442923 1.2041469497 0.9847940480 O1 -0.3770620000 2 C5_0 C 0.3317533242 1.0682319155 0.7893938489 C3 -0.1201610000 2 H4_0 H 0.3464837669 1.1651607467 0.8543659383 H 0.1201610000 0 H6_0 H 0.3503853697 0.9654984492 0.7449181945 H 0.1201610000 0 H5_0 H 0.2195921129 1.0827426206 0.7322269525 H 0.1201610000 0 C4_1 C 0.7087587158 0.7279555594 0.8378802021 C3 -0.0094750000 2 C3_1 C 0.7923813143 0.7540816523 0.7818602835 C3 -0.3694294000 2 C5_1 C 0.5418227474 0.7506741092 0.8332045667 C3 -0.1201610000 2 H4_1 H 0.7801207609 0.6895238578 0.8847689859 H 0.1201610000 0 N1_1 N 0.9660912078 0.7275892225 0.7917162126 N 0.6580224000 2 C2_1 C 0.7036193681 0.8033358461 0.7167462824 C3 0.4659746000 2 C6_1 C 0.4562974283 0.8009261159 0.7718283344 C3 -0.1201610000 2 H5_1 H 0.4787987962 0.7314185006 0.8775959327 H 0.1201610000 0 O0_1 O 1.0530463319 0.7538330803 0.7482603663 O1 -0.3770620000 2 O1_1 O 1.0274661489 0.6788423494 0.8422634855 O1 -0.3770620000 2 N0_1 N 0.7806058162 0.8265502369 0.6594485997 N -0.5066723000 2 C7_1 C 0.5342118817 0.8261576185 0.7148598927 C3 -0.1393062000 2 H6_1 H 0.3269574268 0.8207019819 0.7693710696 H 0.1201610000 0 C8_1 C 0.7098013530 0.8655733867 0.5864157288 C3 0.4517458000 2 H0_1 H 0.9139380570 0.8137799440 0.6781859508 H 0.3325750000 0 H7_1 H 0.4640046367 0.8655497024 0.6690725121 H 0.1201610000 0 S0_1 S 0.4862909883 0.8699903499 0.5233694559 S2 -0.0456008000 3 C9_1 C 0.8124567789 0.9026273574 0.5474133099 C3 -0.4854364000 2 C11_1 C 0.5276549045 0.9201369774 0.4454373003 C3 0.0995224000 2 C0_1 C 0.9991623126 0.9098692000 0.5849520822 C2 0.5043514000 1 C10_1 C 0.7064707997 0.9330026975 0.4669800770 C3 -0.1193350000 2 C1_1 C 0.3755050851 0.9441193019 0.3691077592 C4 -0.1639421000 3 N2_1 N 1.1544325680 0.9159419854 0.6158438739 N -0.4826460000 1 H8_1 H 0.7619559128 0.9650027040 0.4284522915 H 0.1201610000 0 H1_1 H 0.4258460939 0.9648720906 0.3201195668 H 0.0677642000 0 H2_1 H 0.2988867087 0.9847406933 0.3865147457 H 0.0677642000 0 H3_1 H 0.2814385110 0.9024419016 0.3401248285 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_789 _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 7.5258303022 _cell_length_b 15.5043907433 _cell_length_c 20.3358620152 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7500654378 0.6547714891 0.6582725030 S2 -0.0456008000 3 C8_0 C 0.7054042698 0.5471039955 0.6729956359 C3 0.4517458000 2 C11_0 C 0.6946549484 0.6460877311 0.5754553873 C3 0.0995224000 2 N0_0 N 0.7331619172 0.5025971001 0.7304135382 N -0.5066723000 2 C9_0 C 0.6474209588 0.5064453755 0.6152040325 C3 -0.4854364000 2 C1_0 C 0.7026043031 0.7217264315 0.5304183615 C4 -0.1639421000 3 C10_0 C 0.6439237988 0.5637835848 0.5603328088 C3 -0.1193350000 2 C2_0 C 0.7683039359 0.5309792607 0.7929547212 C3 0.4659746000 2 H0_0 H 0.7386197607 0.4359128127 0.7274882848 H 0.3325750000 0 C0_0 C 0.5912192824 0.4198478760 0.6140971838 C2 0.5043514000 1 H1_0 H 0.6202593374 0.7749459541 0.5488887869 H 0.0677642000 0 H2_0 H 0.6538920987 0.7022601562 0.4817624962 H 0.0677642000 0 H3_0 H 0.8384887040 0.7465924435 0.5254266078 H 0.0677642000 0 H8_0 H 0.6041467559 0.5446575261 0.5111055378 H 0.1201610000 0 C3_0 C 0.8298049649 0.4716772524 0.8419530931 C3 -0.3694294000 2 C7_0 C 0.7450310432 0.6176840621 0.8124618630 C3 -0.1393062000 2 N2_0 N 0.5394922959 0.3485192908 0.6144198610 N -0.4826460000 1 N1_0 N 0.8562156275 0.3815458946 0.8287720152 N 0.6580224000 2 C4_0 C 0.8660138545 0.4998722570 0.9062411502 C3 -0.0094750000 2 C6_0 C 0.7794956770 0.6438551123 0.8762458582 C3 -0.1201610000 2 H7_0 H 0.6944032355 0.6651316473 0.7777271454 H 0.1201610000 0 O0_0 O 0.9279520367 0.3356212731 0.8715485929 O1 -0.3770620000 2 O1_0 O 0.8056886255 0.3504964991 0.7743892326 O1 -0.3770620000 2 C5_0 C 0.8407491347 0.5850468488 0.9236789770 C3 -0.1201610000 2 H4_0 H 0.9116705825 0.4520791595 0.9415184035 H 0.1201610000 0 H6_0 H 0.7566345796 0.7111755248 0.8888651350 H 0.1201610000 0 H5_0 H 0.8667167860 0.6061138629 0.9738396239 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_790 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3193274987 _cell_length_b 14.0630345343 _cell_length_c 21.4145793912 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.3531086783 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2479114375 0.8704005451 -0.9611942061 S2 -0.0456008000 3 C8_0 C 0.1034204573 0.8790030745 -1.0047622136 C3 0.4517458000 2 C11_0 C 0.0997482200 0.8308654200 -0.8914616670 C3 0.0995224000 2 N0_0 N 0.1314812654 0.9091312792 -1.0677502884 N -0.5066723000 2 C9_0 C -0.0562259794 0.8519479180 -0.9654129376 C3 -0.4854364000 2 C1_0 C 0.1525860486 0.8077523281 -0.8321261354 C4 -0.1639421000 3 C10_0 C -0.0554385771 0.8247613269 -0.9013238052 C3 -0.1193350000 2 C2_0 C 0.2730225894 0.9393359503 -1.1135942552 C3 0.4659746000 2 H0_0 H 0.0287881272 0.9090669375 -1.0860880267 H 0.3325750000 0 C0_0 C -0.2002610939 0.8558339899 -0.9874718618 C2 0.5043514000 1 H1_0 H 0.0688476618 0.8415968302 -0.7886593887 H 0.0677642000 0 H2_0 H 0.2799854530 0.8333724235 -0.8368952353 H 0.0677642000 0 H3_0 H 0.1517995506 0.7303972070 -0.8240502526 H 0.0677642000 0 H8_0 H -0.1676229805 0.8018894333 -0.8642346647 H 0.1201610000 0 C3_0 C 0.2629459343 0.9716612123 -1.1760631013 C3 -0.3694294000 2 C7_0 C 0.4334664265 0.9406602975 -1.1032839000 C3 -0.1393062000 2 N2_0 N -0.3182472359 0.8616265249 -1.0067388360 N -0.4826460000 1 N1_0 N 0.1088496623 0.9736110428 -1.1932683711 N 0.6580224000 2 C4_0 C 0.4070888787 1.0031493888 -1.2238790980 C3 -0.0094750000 2 C6_0 C 0.5738340788 0.9706474253 -1.1513752696 C3 -0.1201610000 2 H7_0 H 0.4513546754 0.9160701852 -1.0575809851 H 0.1201610000 0 O0_0 O -0.0236558060 0.9412538247 -1.1534850830 O1 -0.3770620000 2 O1_0 O 0.1064944792 1.0071568261 -1.2470393550 O1 -0.3770620000 2 C5_0 C 0.5617119832 1.0025545623 -1.2121257216 C3 -0.1201610000 2 H4_0 H 0.3934552290 1.0262326370 -1.2704872203 H 0.1201610000 0 H6_0 H 0.6957987580 0.9677152244 -1.1420251629 H 0.1201610000 0 H5_0 H 0.6731854796 1.0250174447 -1.2500392343 H 0.1201610000 0 C7_1 C 0.2320306372 0.6312049503 -1.0195655935 C3 -0.1393062000 2 C2_1 C 0.3913346990 0.6285079249 -1.0084337412 C3 0.4659746000 2 C6_1 C 0.0897739474 0.5989686964 -0.9733437703 C3 -0.1201610000 2 H7_1 H 0.2163132157 0.6602228952 -1.0645272218 H 0.1201610000 0 N0_1 N 0.5353227852 0.6591231353 -1.0529964820 N -0.5066723000 2 C3_1 C 0.3980355383 0.5903104222 -0.9469877609 C3 -0.3694294000 2 C5_1 C 0.0986495387 0.5608095601 -0.9137324692 C3 -0.1201610000 2 H6_1 H -0.0308931025 0.6038200141 -0.9835649245 H 0.1201610000 0 C8_1 C 0.5675113780 0.6911370163 -1.1156723490 C3 0.4517458000 2 H0_1 H 0.6361295885 0.6577994571 -1.0336213559 H 0.3325750000 0 N1_1 N 0.5513748940 0.5830450600 -0.9294512160 N 0.6580224000 2 C4_1 C 0.2520565760 0.5565522462 -0.9010694546 C3 -0.0094750000 2 H5_1 H -0.0137315739 0.5343875179 -0.8780529293 H 0.1201610000 0 S0_1 S 0.4257442603 0.7034357650 -1.1604488175 S2 -0.0456008000 3 C9_1 C 0.7281126019 0.7193957017 -1.1532792487 C3 -0.4854364000 2 O0_1 O 0.6834912218 0.6211015786 -0.9657626217 O1 -0.3770620000 2 O1_1 O 0.5529958191 0.5397187679 -0.8787704141 O1 -0.3770620000 2 H4_1 H 0.2632806718 0.5275558848 -0.8554397169 H 0.1201610000 0 C11_1 C 0.5767953834 0.7474163832 -1.2280980107 C3 0.0995224000 2 C0_1 C 0.8717052608 0.7119863495 -1.1312259903 C2 0.5043514000 1 C10_1 C 0.7299380957 0.7522549514 -1.2165203282 C3 -0.1193350000 2 C1_1 C 0.5315159312 0.7729263920 -1.2885020199 C4 -0.1639421000 3 N2_1 N 0.9909251486 0.7036311527 -1.1129909621 N -0.4826460000 1 H8_1 H 0.8420836557 0.7798728133 -1.2515048390 H 0.1201610000 0 H1_1 H 0.5248874895 0.7094736498 -1.3178324369 H 0.0677642000 0 H2_1 H 0.4096949374 0.8091355090 -1.2776709235 H 0.0677642000 0 H3_1 H 0.6252453606 0.8217382984 -1.3184393962 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_791 _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 8.2824655996 _cell_length_b 3.8399747153 _cell_length_c 37.7506361177 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.2027300717 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0806395587 0.3513999503 0.3640284296 S2 -0.0456008000 3 C8_0 C -0.2827447168 0.2108476822 0.3524496271 C3 0.4517458000 2 C11_0 C -0.0746301362 0.4546564638 0.3195520801 C3 0.0995224000 2 N0_0 N -0.3808298591 0.1051958290 0.3757517142 N -0.5066723000 2 C9_0 C -0.3420082033 0.2414719593 0.3149570650 C3 -0.4854364000 2 C1_0 C 0.0801583541 0.5896209402 0.3104585277 C4 -0.1639421000 3 C10_0 C -0.2229454134 0.3842345940 0.2967518055 C3 -0.1193350000 2 C2_0 C -0.3415889385 -0.0172491672 0.4104644989 C3 0.4659746000 2 H0_0 H -0.5073715271 0.1166287172 0.3661689652 H 0.3325750000 0 C0_0 C -0.5005251661 0.1238064365 0.2978461548 C2 0.5043514000 1 H1_0 H 0.1625491082 0.3769507011 0.3059630855 H 0.0677642000 0 H2_0 H 0.1498141082 0.7564837910 0.3319352784 H 0.0677642000 0 H3_0 H 0.0506482875 0.7434126882 0.2854559373 H 0.0677642000 0 H8_0 H -0.2473179898 0.4276371715 0.2676389963 H 0.1201610000 0 C3_0 C -0.4687982484 -0.0972584232 0.4298453492 C3 -0.3694294000 2 C7_0 C -0.1765413046 -0.0773049689 0.4290064585 C3 -0.1393062000 2 N2_0 N -0.6314938773 0.0171392410 0.2843172224 N -0.4826460000 1 N1_0 N -0.6410321814 -0.0510266646 0.4144771090 N 0.6580224000 2 C4_0 C -0.4281351028 -0.2232658457 0.4656118366 C3 -0.0094750000 2 C6_0 C -0.1404160131 -0.2043432408 0.4640099741 C3 -0.1201610000 2 H7_0 H -0.0752440005 -0.0305729679 0.4153770879 H 0.1201610000 0 O0_0 O -0.6837422127 0.0697644297 0.3825484362 O1 -0.3770620000 2 O1_0 O -0.7457291724 -0.1274642952 0.4326630777 O1 -0.3770620000 2 C5_0 C -0.2658577965 -0.2752048803 0.4829768535 C3 -0.1201610000 2 H4_0 H -0.5298158748 -0.2737342738 0.4789757628 H 0.1201610000 0 H6_0 H -0.0112953891 -0.2490439477 0.4767834801 H 0.1201610000 0 H5_0 H -0.2362716817 -0.3682098800 0.5108740465 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_792 _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 3.9261900153 _cell_length_b 11.8632939385 _cell_length_c 12.7400023645 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.2312000544 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9642253139 0.5134709797 -0.0283249349 S2 -0.0456008000 3 C8_0 C -0.8065423471 0.6100819849 0.0609405264 C3 0.4517458000 2 C11_0 C -0.8859055302 0.3995421334 0.0545607752 C3 0.0995224000 2 N0_0 N -0.7744617067 0.7243166958 0.0486490212 N -0.5066723000 2 C9_0 C -0.6959929539 0.5546291865 0.1522527594 C3 -0.4854364000 2 C1_0 C -0.9701850895 0.2828226522 0.0205021504 C4 -0.1639421000 3 C10_0 C -0.7435464051 0.4355261006 0.1469494863 C3 -0.1193350000 2 C2_0 C -0.8546963521 0.7957352377 -0.0320804476 C3 0.4659746000 2 H0_0 H -0.6546383864 0.7677037273 0.1093784839 H 0.3325750000 0 C0_0 C -0.5467293097 0.6135337096 0.2366470909 C2 0.5043514000 1 H1_0 H -0.8611427718 0.2219011520 0.0759792112 H 0.0677642000 0 H2_0 H -0.8676551490 0.2653449565 -0.0579119499 H 0.0677642000 0 H3_0 H -1.2459413092 0.2686957057 0.0157818757 H 0.0677642000 0 H8_0 H -0.6713410115 0.3784997322 0.2101212193 H 0.1201610000 0 C3_0 C -0.7549413185 0.9121439311 -0.0269884541 C3 -0.3694294000 2 C7_0 C -1.0338769035 0.7612860009 -0.1230847954 C3 -0.1393062000 2 N2_0 N -0.4211187238 0.6656372457 0.3046718299 N -0.4826460000 1 N1_0 N -0.5642612335 0.9573866128 0.0594351450 N 0.6580224000 2 C4_0 C -0.8334537337 0.9867862444 -0.1092298023 C3 -0.0094750000 2 C6_0 C -1.1102031094 0.8367586368 -0.2028051812 C3 -0.1201610000 2 H7_0 H -1.1209525352 0.6745203971 -0.1297868114 H 0.1201610000 0 O0_0 O -0.4965509326 0.8944936645 0.1376442375 O1 -0.3770620000 2 O1_0 O -0.4650243061 1.0570634791 0.0565584217 O1 -0.3770620000 2 C5_0 C -1.0112063810 0.9502481041 -0.1965879353 C3 -0.1201610000 2 H4_0 H -0.7495776565 1.0737699834 -0.1018804612 H 0.1201610000 0 H6_0 H -1.2543008531 0.8081096411 -0.2711018985 H 0.1201610000 0 H5_0 H -1.0798922955 1.0088959244 -0.2587561102 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_793 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.0881786924 _cell_length_b 3.8770206093 _cell_length_c 15.0948518364 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.1734914103 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4559676796 0.9401149502 0.5959566695 S2 -0.0456008000 3 C8_0 C 0.4509111828 1.0572658598 0.4891082800 C3 0.4517458000 2 C11_0 C 0.4762726088 1.0749186185 0.5820991009 C3 0.0995224000 2 N0_0 N 0.4361587461 0.9900526990 0.4487121895 N -0.5066723000 2 C9_0 C 0.4646071901 1.1990745833 0.4448804251 C3 -0.4854364000 2 C1_0 C 0.4881264222 1.0529674764 0.6564026296 C4 -0.1639421000 3 C10_0 C 0.4789367047 1.2045830471 0.4988101253 C3 -0.1193350000 2 C2_0 C 0.4209846298 0.9230125079 0.4865501708 C3 0.4659746000 2 H0_0 H 0.4362815633 0.9532491529 0.3808660077 H 0.3325750000 0 C0_0 C 0.4640320920 1.3286453966 0.3578306546 C2 0.5043514000 1 H1_0 H 0.4833659340 1.1919765785 0.7147902081 H 0.0677642000 0 H2_0 H 0.4999788216 1.1665086801 0.6358689610 H 0.0677642000 0 H3_0 H 0.4903085326 0.7851846990 0.6768763920 H 0.0677642000 0 H8_0 H 0.4907475376 1.3065942975 0.4761326765 H 0.1201610000 0 C3_0 C 0.4080618448 0.7723228964 0.4356986793 C3 -0.3694294000 2 C7_0 C 0.4173121831 1.0011746707 0.5760701808 C3 -0.1393062000 2 N2_0 N 0.4635499314 1.4430983391 0.2860822308 N -0.4826460000 1 N1_0 N 0.4101966436 0.6839658710 0.3438178631 N 0.6580224000 2 C4_0 C 0.3925708868 0.7023845965 0.4745886909 C3 -0.0094750000 2 C6_0 C 0.4019006243 0.9349980931 0.6126990644 C3 -0.1201610000 2 H7_0 H 0.4265020510 1.1273570350 0.6167478747 H 0.1201610000 0 O0_0 O 0.3992050557 0.5151942316 0.3062397039 O1 -0.3770620000 2 O1_0 O 0.4231011151 0.7805727710 0.3028260697 O1 -0.3770620000 2 C5_0 C 0.3894191103 0.7836983170 0.5622031015 C3 -0.1201610000 2 H4_0 H 0.3832354973 0.5842421761 0.4335135427 H 0.1201610000 0 H6_0 H 0.3995734656 1.0058151317 0.6815215191 H 0.1201610000 0 H5_0 H 0.3772668166 0.7363228008 0.5912314403 H 0.1201610000 0 H2_1 H 0.3739798441 1.0983923665 0.8013423721 H 0.0677642000 0 C1_1 C 0.3619877331 0.9866804271 0.8199569943 C4 -0.1639421000 3 C11_1 C 0.3501931083 1.0419540184 0.7466028091 C3 0.0995224000 2 H1_1 H 0.3637501144 0.7112606276 0.8337406076 H 0.0677642000 0 H3_1 H 0.3574903383 1.1077921125 0.8815223345 H 0.0677642000 0 S0_1 S 0.3297619648 0.9108423355 0.7565756791 S2 -0.0456008000 3 C10_1 C 0.3531466057 1.1918001596 0.6658938983 C3 -0.1193350000 2 C8_1 C 0.3251322334 1.0491113367 0.6509465023 C3 0.4517458000 2 C9_1 C 0.3390421581 1.2010535604 0.6104724958 C3 -0.4854364000 2 H8_1 H 0.3651006163 1.2957181363 0.6462568686 H 0.1201610000 0 N0_1 N 0.3104946622 1.0111295477 0.6076910031 N -0.5066723000 2 C0_1 C 0.3387115652 1.3491926122 0.5253695618 C2 0.5043514000 1 C2_1 C 0.2957995248 0.8648282691 0.6332067460 C3 0.4659746000 2 H0_1 H 0.3103321050 1.0861797773 0.5417178818 H 0.3325750000 0 N2_1 N 0.3381673576 1.4773441421 0.4551351035 N -0.4826460000 1 C3_1 C 0.2829377757 0.8200078324 0.5698476835 C3 -0.3694294000 2 C7_1 C 0.2923954814 0.7529257421 0.7206685620 C3 -0.1393062000 2 N1_1 N 0.2842731630 0.9418835058 0.4802636248 N 0.6580224000 2 C4_1 C 0.2680258313 0.6591841246 0.5943158501 C3 -0.0094750000 2 C6_1 C 0.2775692144 0.5970224060 0.7433929167 C3 -0.1201610000 2 H7_1 H 0.3012770512 0.7957875567 0.7728194954 H 0.1201610000 0 O0_1 O 0.2725115366 0.8969984532 0.4291246025 O1 -0.3770620000 2 O1_1 O 0.2972522853 1.0977585518 0.4548585108 O1 -0.3770620000 2 C5_1 C 0.2652991269 0.5460892545 0.6799632858 C3 -0.1201610000 2 H4_1 H 0.2586567988 0.6270381522 0.5442907486 H 0.1201610000 0 H6_1 H 0.2755390191 0.5150596048 0.8117425112 H 0.1201610000 0 H5_1 H 0.2536863296 0.4212891194 0.6975520122 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_794 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.5625236995 _cell_length_b 23.7010466418 _cell_length_c 13.5428639527 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.4749525075 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7002354444 -0.3746131052 -0.8267226967 S2 -0.0456008000 3 C8_0 C -0.7838861515 -0.3588225169 -0.7102601826 C3 0.4517458000 2 C11_0 C -0.7187097506 -0.4468576990 -0.8081915081 C3 0.0995224000 2 N0_0 N -0.8137419570 -0.3060254049 -0.6724542389 N -0.5066723000 2 C9_0 C -0.8233763581 -0.4088073262 -0.6582343221 C3 -0.4854364000 2 C1_0 C -0.6651868819 -0.4863036858 -0.8895145912 C4 -0.1639421000 3 C10_0 C -0.7860090796 -0.4582576267 -0.7155362739 C3 -0.1193350000 2 C2_0 C -0.7840340456 -0.2532185232 -0.7108694353 C3 0.4659746000 2 H0_0 H -0.8708057977 -0.3036124909 -0.6020979155 H 0.3325750000 0 C0_0 C -0.8990081660 -0.4098967418 -0.5619967743 C2 0.5043514000 1 H1_0 H -0.5224690631 -0.4953925533 -0.8893000545 H 0.0677642000 0 H2_0 H -0.6957354920 -0.4686372837 -0.9620894324 H 0.0677642000 0 H3_0 H -0.7382296961 -0.5261184649 -0.8819385764 H 0.0677642000 0 H8_0 H -0.8133191109 -0.5006196475 -0.6880642749 H 0.1201610000 0 C3_0 C -0.8329306091 -0.2041715882 -0.6542141199 C3 -0.3694294000 2 C7_0 C -0.7064559634 -0.2434277302 -0.8054289707 C3 -0.1393062000 2 N2_0 N -0.9640329859 -0.4114230914 -0.4824824709 N -0.4826460000 1 N1_0 N -0.9148863279 -0.2074263314 -0.5579247622 N 0.6580224000 2 C4_0 C -0.8028938652 -0.1496269071 -0.6917532717 C3 -0.0094750000 2 C6_0 C -0.6792217665 -0.1892677647 -0.8410655367 C3 -0.1201610000 2 H7_0 H -0.6637300839 -0.2783661725 -0.8522910108 H 0.1201610000 0 O0_0 O -0.9474180621 -0.2555231946 -0.5201124789 O1 -0.3770620000 2 O1_0 O -0.9535118624 -0.1632767966 -0.5124246280 O1 -0.3770620000 2 C5_0 C -0.7267881326 -0.1418614851 -0.7844161800 C3 -0.1201610000 2 H4_0 H -0.8417845630 -0.1144066453 -0.6447254072 H 0.1201610000 0 H6_0 H -0.6178853704 -0.1838147717 -0.9139904951 H 0.1201610000 0 H5_0 H -0.7015423657 -0.0998063520 -0.8137856184 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_795 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8526665201 _cell_length_b 37.3300143820 _cell_length_c 9.2128614778 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.9900543669 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2920896294 0.8656990272 0.9536792972 S2 -0.0456008000 3 C8_0 C -1.3425112008 0.8541672772 1.1432446035 C3 0.4517458000 2 C11_0 C -1.3338745605 0.8216343207 0.9031896623 C3 0.0995224000 2 N0_0 N -1.3626605100 0.8771810231 1.2637724032 N -0.5066723000 2 C9_0 C -1.3883079272 0.8170099152 1.1648352415 C3 -0.4854364000 2 C1_0 C -1.3028452069 0.8127211509 0.7403411251 C4 -0.1639421000 3 C10_0 C -1.3849879668 0.7989530724 1.0279437604 C3 -0.1193350000 2 C2_0 C -1.2358087940 0.9115524080 1.2576430240 C3 0.4659746000 2 H0_0 H -1.4897562384 0.8675099861 1.3808984192 H 0.3325750000 0 C0_0 C -1.4182726070 0.7998185763 1.3060354063 C2 0.5043514000 1 H1_0 H -1.0014318047 0.8080403198 0.6525423410 H 0.0677642000 0 H2_0 H -1.4186863876 0.8340798187 0.6923563856 H 0.0677642000 0 H3_0 H -1.4640534372 0.7880827359 0.7470961165 H 0.0677642000 0 H8_0 H -1.4151545641 0.7700479467 1.0215797940 H 0.1201610000 0 C3_0 C -1.3017283089 0.9305426720 1.4031637703 C3 -0.3694294000 2 C7_0 C -1.0296466139 0.9301132993 1.1103210741 C3 -0.1393062000 2 N2_0 N -1.4370638778 0.7860263005 1.4233709321 N -0.4826460000 1 N1_0 N -1.5020606878 0.9150351934 1.5606260605 N 0.6580224000 2 C4_0 C -1.1716340701 0.9659817324 1.3966092378 C3 -0.0094750000 2 C6_0 C -0.9023387042 0.9647923980 1.1075334128 C3 -0.1201610000 2 H7_0 H -0.9611180571 0.9167682681 0.9959908816 H 0.1201610000 0 O0_0 O -1.6315550190 0.8833356855 1.5729511628 O1 -0.3770620000 2 O1_0 O -1.5477002394 0.9328675334 1.6824973403 O1 -0.3770620000 2 C5_0 C -0.9759146350 0.9833913069 1.2509974140 C3 -0.1201610000 2 H4_0 H -1.2357999125 0.9790470971 1.5109858639 H 0.1201610000 0 H6_0 H -0.7417211313 0.9776028196 0.9905874904 H 0.1201610000 0 H5_0 H -0.8818460156 1.0110273954 1.2480228868 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_796 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1848434558 _cell_length_b 8.0641502089 _cell_length_c 20.0502708385 _cell_angle_alpha 80.8309535082 _cell_angle_beta 98.1628495322 _cell_angle_gamma 112.9976788086 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8899600182 0.7747051464 0.5525213483 S2 -0.0456008000 3 C8_0 C 1.0863961001 0.7788911970 0.5286321712 C3 0.4517458000 2 C11_0 C 0.9890607239 0.8504055492 0.6303986578 C3 0.0995224000 2 N0_0 N 1.1111174103 0.7320929623 0.4690281418 N -0.5066723000 2 C9_0 C 1.2246618899 0.8387731800 0.5799263022 C3 -0.4854364000 2 C1_0 C 0.8815243081 0.8729387361 0.6797598999 C4 -0.1639421000 3 C10_0 C 1.1665841021 0.8792469558 0.6370558874 C3 -0.1193350000 2 C2_0 C 0.9974702971 0.6769903536 0.4127885573 C3 0.4659746000 2 H0_0 H 1.2392388237 0.7446455210 0.4629297794 H 0.3325750000 0 C0_0 C 1.3991347078 0.8508327952 0.5752770227 C2 0.5043514000 1 H1_0 H 0.7784599262 0.7422256103 0.6967271295 H 0.0677642000 0 H2_0 H 0.8115533272 0.9624886899 0.6567842382 H 0.0677642000 0 H3_0 H 0.9689180338 0.9291836719 0.7241026066 H 0.0677642000 0 H8_0 H 1.2543893474 0.9286830805 0.6817104009 H 0.1201610000 0 C3_0 C 1.0592412220 0.6350453239 0.3563705524 C3 -0.3694294000 2 C7_0 C 0.8170379635 0.6588514679 0.4061300593 C3 -0.1393062000 2 N2_0 N 1.5427724592 0.8574504745 0.5708980270 N -0.4826460000 1 N1_0 N 1.2383456759 0.6477805230 0.3557840643 N 0.6580224000 2 C4_0 C 0.9438627444 0.5794271185 0.2980990601 C3 -0.0094750000 2 C6_0 C 0.7063936313 0.6054627488 0.3481852369 C3 -0.1201610000 2 H7_0 H 0.7620583914 0.6896988817 0.4466471748 H 0.1201610000 0 O0_0 O 1.3510170301 0.7040264749 0.4053956950 O1 -0.3770620000 2 O1_0 O 1.2809036407 0.6031176788 0.3057763301 O1 -0.3770620000 2 C5_0 C 0.7694268723 0.5656340798 0.2935158060 C3 -0.1201610000 2 H4_0 H 0.9973945813 0.5485028089 0.2571130220 H 0.1201610000 0 H6_0 H 0.5691667915 0.5962905429 0.3453922911 H 0.1201610000 0 H5_0 H 0.6820850506 0.5258702006 0.2477358422 H 0.1201610000 0 H2_1 H 0.9104011735 0.6360942381 0.8117187059 H 0.0677642000 0 C1_1 C 0.9018916817 0.6271812733 0.8663289009 C4 -0.1639421000 3 C11_1 C 0.7305120508 0.4813670796 0.8851794977 C3 0.0995224000 2 H1_1 H 0.9140037683 0.7604466072 0.8774314808 H 0.0677642000 0 H3_1 H 1.0171672248 0.6005789772 0.8934685784 H 0.0677642000 0 S0_1 S 0.6825191768 0.4201602331 0.9694908789 S2 -0.0456008000 3 C10_1 C 0.5939741963 0.3777820593 0.8436565216 C3 -0.1193350000 2 C8_1 C 0.4794875375 0.2506343002 0.9496571027 C3 0.4517458000 2 C9_1 C 0.4500927460 0.2466416025 0.8791464183 C3 -0.4854364000 2 H8_1 H 0.5974846678 0.3896462013 0.7890694475 H 0.1201610000 0 N0_1 N 0.3615621303 0.1320576051 0.9937976077 N -0.5066723000 2 C0_1 C 0.2979301880 0.1225479135 0.8466950892 C2 0.5043514000 1 C2_1 C 0.3677750734 0.1076894042 1.0631199607 C3 0.4659746000 2 H0_1 H 0.2463141909 0.0381014561 0.9726495099 H 0.3325750000 0 N2_1 N 0.1733485014 0.0199469635 0.8184841987 N -0.4826460000 1 C3_1 C 0.2250572276 -0.0335080346 1.0971467298 C3 -0.3694294000 2 C7_1 C 0.5116999317 0.2158557733 1.1048557252 C3 -0.1393062000 2 N1_1 N 0.0731728410 -0.1576396989 1.0615791438 N 0.6580224000 2 C4_1 C 0.2303401101 -0.0591271223 1.1682714771 C3 -0.0094750000 2 C6_1 C 0.5154656200 0.1853257246 1.1748212695 C3 -0.1201610000 2 H7_1 H 0.6234462019 0.3252275657 1.0822095114 H 0.1201610000 0 O0_1 O 0.0638532673 -0.1448111939 0.9973516245 O1 -0.3770620000 2 O1_1 O -0.0466329099 -0.2764504089 1.0940976431 O1 -0.3770620000 2 C5_1 C 0.3744166591 0.0479744839 1.2073099119 C3 -0.1201610000 2 H4_1 H 0.1175071660 -0.1661348022 1.1911610711 H 0.1201610000 0 H6_1 H 0.6315794860 0.2693915227 1.2047546969 H 0.1201610000 0 H5_1 H 0.3783769213 0.0256893539 1.2624068125 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_797 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.6466571153 _cell_length_b 23.8063608695 _cell_length_c 11.8990353875 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.8047713323 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2806497210 -0.3787433370 -0.2116416306 S2 -0.0456008000 3 C8_0 C -1.1792764910 -0.3660136703 -0.3264340986 C3 0.4517458000 2 C11_0 C -1.2666018429 -0.4511508045 -0.2254624457 C3 0.0995224000 2 N0_0 N -1.1391169740 -0.3143830211 -0.3651576751 N -0.5066723000 2 C9_0 C -1.1372274759 -0.4170328374 -0.3747887959 C3 -0.4854364000 2 C1_0 C -1.3333651735 -0.4880585426 -0.1411395231 C4 -0.1639421000 3 C10_0 C -1.1877472268 -0.4649765939 -0.3157792950 C3 -0.1193350000 2 C2_0 C -1.1736509037 -0.2608328077 -0.3328224285 C3 0.4659746000 2 H0_0 H -1.0686089600 -0.3137102156 -0.4307911979 H 0.3325750000 0 C0_0 C -1.0504118378 -0.4199227366 -0.4688150581 C2 0.5043514000 1 H1_0 H -1.3157159476 -0.5322031006 -0.1625169959 H 0.0677642000 0 H2_0 H -1.4587154350 -0.4808696636 -0.1387584721 H 0.0677642000 0 H3_0 H -1.2760919375 -0.4806439271 -0.0556396258 H 0.0677642000 0 H8_0 H -1.1611752199 -0.5078253506 -0.3396991444 H 0.1201610000 0 C3_0 C -1.1157552314 -0.2134998736 -0.3907597461 C3 -0.3694294000 2 C7_0 C -1.2658518877 -0.2485857678 -0.2444179423 C3 -0.1393062000 2 N2_0 N -0.9781604398 -0.4219524800 -0.5469566660 N -0.4826460000 1 N1_0 N -1.0200858391 -0.2195159701 -0.4815781341 N 0.6580224000 2 C4_0 C -1.1514867131 -0.1582247917 -0.3608547447 C3 -0.0094750000 2 C6_0 C -1.2986323041 -0.1937465922 -0.2160029168 C3 -0.1201610000 2 H7_0 H -1.3141374631 -0.2820326364 -0.1964062652 H 0.1201610000 0 O0_0 O -0.9787633912 -0.1770447422 -0.5317798282 O1 -0.3770620000 2 O1_0 O -0.9794086035 -0.2683541899 -0.5095128352 O1 -0.3770620000 2 C5_0 C -1.2424701574 -0.1481047066 -0.2742730846 C3 -0.1201610000 2 H4_0 H -1.1043472084 -0.1243967237 -0.4085270746 H 0.1201610000 0 H6_0 H -1.3695740001 -0.1866340862 -0.1469310915 H 0.1201610000 0 H5_0 H -1.2721673119 -0.1055122028 -0.2512048046 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 8.3153983472 _cell_length_b 22.0582131583 _cell_length_c 13.5903793352 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.9646409632 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8591911941 0.1253601773 0.8741288629 S2 -0.0456008000 3 C8_0 C -1.0228644569 0.1668509846 0.8521797247 C3 0.4517458000 2 C11_0 C -0.9523957701 0.0563314108 0.8609757502 C3 0.0995224000 2 N0_0 N -1.0381263090 0.2285266053 0.8528815710 N -0.5066723000 2 C9_0 C -1.1470957806 0.1275204230 0.8371470528 C3 -0.4854364000 2 C1_0 C -0.8628070654 -0.0015091698 0.8675046819 C4 -0.1639421000 3 C10_0 C -1.1039938441 0.0650650239 0.8414163819 C3 -0.1193350000 2 C2_0 C -0.9242284065 0.2740901756 0.8479902879 C3 0.4659746000 2 H0_0 H -1.1534052265 0.2457985382 0.8514194473 H 0.3325750000 0 C0_0 C -1.2989102801 0.1483541689 0.8219740094 C2 0.5043514000 1 H1_0 H -0.7387648755 -0.0020701936 0.8134429755 H 0.0677642000 0 H2_0 H -0.9328294897 -0.0397127056 0.8475707451 H 0.0677642000 0 H3_0 H -0.8472995300 -0.0094478713 0.9445033474 H 0.0677642000 0 H8_0 H -1.1823832597 0.0284279193 0.8269481731 H 0.1201610000 0 C3_0 C -0.9738026003 0.3362845626 0.8451666938 C3 -0.3694294000 2 C7_0 C -0.7552351260 0.2632488176 0.8435160820 C3 -0.1393062000 2 N2_0 N -1.4262034049 0.1660781303 0.8114311319 N -0.4826460000 1 N1_0 N -1.1400021716 0.3535688188 0.8456746990 N 0.6580224000 2 C4_0 C -0.8584935051 0.3835747183 0.8409290783 C3 -0.0094750000 2 C6_0 C -0.6438471891 0.3104097589 0.8389011423 C3 -0.1201610000 2 H7_0 H -0.7073619309 0.2172618728 0.8416734061 H 0.1201610000 0 O0_0 O -1.2516518013 0.3130811844 0.8565352916 O1 -0.3770620000 2 O1_0 O -1.1731793103 0.4080166727 0.8357202308 O1 -0.3770620000 2 C5_0 C -0.6948120913 0.3710611717 0.8382796757 C3 -0.1201610000 2 H4_0 H -0.9024220542 0.4300366177 0.8415782737 H 0.1201610000 0 H6_0 H -0.5145614473 0.3000366744 0.8357147397 H 0.1201610000 0 H5_0 H -0.6074026910 0.4079729579 0.8368026283 H 0.1201610000 0 H2_1 H -0.6174780670 0.0644227988 0.9911762176 H 0.0677642000 0 C1_1 C -0.6146847921 0.0738349305 1.0703013503 C4 -0.1639421000 3 C11_1 C -0.5281229972 0.1320812979 1.0785968798 C3 0.0995224000 2 H1_1 H -0.7440750119 0.0743224510 1.1172699584 H 0.0677642000 0 H3_1 H -0.5497758336 0.0362560339 1.0965321599 H 0.0677642000 0 S0_1 S -0.6267164715 0.2006591803 1.0712446429 S2 -0.0456008000 3 C10_1 C -0.3720758994 0.1410624544 1.0911895597 C3 -0.1193350000 2 C8_1 C -0.4586355594 0.2424715605 1.0853319986 C3 0.4517458000 2 C9_1 C -0.3295450315 0.2035754120 1.0948223006 C3 -0.4854364000 2 H8_1 H -0.2883564547 0.1045209740 1.0985416883 H 0.1201610000 0 N0_1 N -0.4443685510 0.3041130072 1.0851916221 N -0.5066723000 2 C0_1 C -0.1765333972 0.2249429480 1.1073019132 C2 0.5043514000 1 C2_1 C -0.5587090031 0.3496516088 1.0923254480 C3 0.4659746000 2 H0_1 H -0.3280512630 0.3212494114 1.0840108150 H 0.3325750000 0 N2_1 N -0.0490054157 0.2433380624 1.1165009091 N -0.4826460000 1 C3_1 C -0.5101348757 0.4115487897 1.1000227868 C3 -0.3694294000 2 C7_1 C -0.7271090402 0.3391557692 1.0949570129 C3 -0.1393062000 2 N1_1 N -0.3461596257 0.4280873069 1.1057481383 N 0.6580224000 2 C4_1 C -0.6245974267 0.4591034013 1.1047215956 C3 -0.0094750000 2 C6_1 C -0.8373504344 0.3866218190 1.0987137018 C3 -0.1201610000 2 H7_1 H -0.7747612638 0.2933444072 1.0934803787 H 0.1201610000 0 O0_1 O -0.2300750036 0.3892127534 1.0823925132 O1 -0.3770620000 2 O1_1 O -0.3201392560 0.4802554519 1.1335129870 O1 -0.3770620000 2 C5_1 C -0.7863835798 0.4471031785 1.1019500625 C3 -0.1201610000 2 H4_1 H -0.5818701177 0.5053352265 1.1095510265 H 0.1201610000 0 H6_1 H -0.9656340742 0.3766082459 1.0989042075 H 0.1201610000 0 H5_1 H -0.8729735046 0.4842454463 1.1031693826 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_799 _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 6.5599101313 _cell_length_b 8.3425803566 _cell_length_c 22.2351258203 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4533821277 1.0413375284 0.4160486537 S2 -0.0456008000 3 C8_0 C 0.4466947342 0.8682846172 0.4583735597 C3 0.4517458000 2 C11_0 C 0.4565755720 0.9367391637 0.3484265348 C3 0.0995224000 2 N0_0 N 0.4438912408 0.8549185583 0.5197529717 N -0.5066723000 2 C9_0 C 0.4464818522 0.7333265795 0.4204649642 C3 -0.4854364000 2 C1_0 C 0.4694168441 1.0251511132 0.2901959344 C4 -0.1639421000 3 C10_0 C 0.4517825085 0.7749405943 0.3582094357 C3 -0.1193350000 2 C2_0 C 0.4464719868 0.9672091783 0.5647317984 C3 0.4659746000 2 H0_0 H 0.4445873493 0.7395721707 0.5373109549 H 0.3325750000 0 C0_0 C 0.4438468314 0.5764666312 0.4436997119 C2 0.5043514000 1 H1_0 H 0.6191618360 1.0831122843 0.2848774396 H 0.0677642000 0 H2_0 H 0.3516788104 1.1185069045 0.2863724695 H 0.0677642000 0 H3_0 H 0.4488650619 0.9408052001 0.2527915948 H 0.0677642000 0 H8_0 H 0.4527508043 0.6863960209 0.3223131342 H 0.1201610000 0 C3_0 C 0.4524363807 0.9171985614 0.6265345072 C3 -0.3694294000 2 C7_0 C 0.4440576434 1.1335197709 0.5535433778 C3 -0.1393062000 2 N2_0 N 0.4423835492 0.4483930114 0.4652878427 N -0.4826460000 1 N1_0 N 0.4504857488 0.7519969946 0.6440797797 N 0.6580224000 2 C4_0 C 0.4611080940 1.0314039640 0.6731156424 C3 -0.0094750000 2 C6_0 C 0.4512373074 1.2435036078 0.5999155221 C3 -0.1201610000 2 H7_0 H 0.4363440555 1.1801809367 0.5079772222 H 0.1201610000 0 O0_0 O 0.4479961827 0.6442510494 0.6038289051 O1 -0.3770620000 2 O1_0 O 0.4505549743 0.7160416023 0.6985304007 O1 -0.3770620000 2 C5_0 C 0.4612576949 1.1932600757 0.6601920971 C3 -0.1201610000 2 H4_0 H 0.4684380020 0.9891843625 0.7193004531 H 0.1201610000 0 H6_0 H 0.4496595200 1.3707991702 0.5892023484 H 0.1201610000 0 H5_0 H 0.4695174590 1.2801262733 0.6966373283 H 0.1201610000 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 8.1482459623 _cell_length_b 23.7777649256 _cell_length_c 7.1130827980 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.8868035033 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8925125171 0.8818892860 -0.1730816392 S2 -0.0456008000 3 C8_0 C -1.1261356291 0.8679536235 -0.2695496827 C3 0.4517458000 2 C11_0 C -0.9274981906 0.9540577468 -0.2040509404 C3 0.0995224000 2 N0_0 N -1.2056826611 0.8162885646 -0.2834599847 N -0.5066723000 2 C9_0 C -1.2273114110 0.9184947981 -0.3232363546 C3 -0.4854364000 2 C1_0 C -0.7652946753 0.9922524165 -0.1440306610 C4 -0.1639421000 3 C10_0 C -1.1117842451 0.9669600071 -0.2848225898 C3 -0.1193350000 2 C2_0 C -1.1364607065 0.7629007331 -0.2670243400 C3 0.4659746000 2 H0_0 H -1.3417479241 0.8156264227 -0.3088847179 H 0.3325750000 0 C0_0 C -1.4214674692 0.9210483250 -0.4031000656 C2 0.5043514000 1 H1_0 H -0.6930118099 0.9834579235 -0.2383343420 H 0.0677642000 0 H2_0 H -0.6638733340 0.9879412694 0.0250741467 H 0.0677642000 0 H3_0 H -0.8132459878 1.0360027086 -0.1715387243 H 0.0677642000 0 H8_0 H -1.1675988008 1.0095024404 -0.3196311541 H 0.1201610000 0 C3_0 C -1.2479044714 0.7151396346 -0.2772112075 C3 -0.3694294000 2 C7_0 C -0.9570001930 0.7515169428 -0.2413210108 C3 -0.1393062000 2 N2_0 N -1.5825414715 0.9237710236 -0.4676920646 N -0.4826460000 1 N1_0 N -1.4305813219 0.7202221386 -0.2974891170 N 0.6580224000 2 C4_0 C -1.1783207717 0.6601414998 -0.2590358253 C3 -0.0094750000 2 C6_0 C -0.8906932876 0.6971610427 -0.2221638559 C3 -0.1201610000 2 H7_0 H -0.8679255323 0.7858069485 -0.2391708731 H 0.1201610000 0 O0_0 O -1.5163806100 0.6768612275 -0.2967065100 O1 -0.3770620000 2 O1_0 O -1.5008480211 0.7686966039 -0.3118150801 O1 -0.3770620000 2 C5_0 C -1.0007380963 0.6508975096 -0.2294299372 C3 -0.1201610000 2 H4_0 H -1.2692782233 0.6257920005 -0.2665201732 H 0.1201610000 0 H6_0 H -0.7517964740 0.6905143192 -0.2039426031 H 0.1201610000 0 H5_0 H -0.9444545683 0.6085623314 -0.2103876639 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_801 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.5120968761 _cell_length_b 8.4321451715 _cell_length_c 21.8983375578 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.1644401416 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6086792568 0.1948631671 0.6449128461 S2 -0.0456008000 3 C8_0 C 0.6100005007 0.3646582959 0.6891809726 C3 0.4517458000 2 C11_0 C 0.5888040547 0.2991048956 0.5746772092 C3 0.0995224000 2 N0_0 N 0.6254167057 0.3738982127 0.7533290512 N -0.5066723000 2 C9_0 C 0.5955138206 0.4984923656 0.6497005314 C3 -0.4854364000 2 C1_0 C 0.5801924402 0.2117570719 0.5143663615 C4 -0.1639421000 3 C10_0 C 0.5840244465 0.4586014799 0.5849530016 C3 -0.1193350000 2 C2_0 C 0.6373263545 0.2582598468 0.7985871707 C3 0.4659746000 2 H0_0 H 0.6303838101 0.4862409911 0.7729671480 H 0.3325750000 0 C0_0 C 0.5974058644 0.6549125806 0.6725222651 C2 0.5043514000 1 H1_0 H 0.5039453551 0.1590946941 0.4966006449 H 0.0677642000 0 H2_0 H 0.6365011492 0.1153887630 0.5204651539 H 0.0677642000 0 H3_0 H 0.5951507759 0.2929653909 0.4784696854 H 0.0677642000 0 H8_0 H 0.5749031403 0.5466963476 0.5477352959 H 0.1201610000 0 C3_0 C 0.6590878143 0.2998000485 0.8641445738 C3 -0.3694294000 2 C7_0 C 0.6288636813 0.0948904883 0.7841145581 C3 -0.1393062000 2 N2_0 N 0.6007240514 0.7849229542 0.6917626098 N -0.4826460000 1 N1_0 N 0.6683818067 0.4604365987 0.8856339330 N 0.6580224000 2 C4_0 C 0.6723970274 0.1813278377 0.9107247572 C3 -0.0094750000 2 C6_0 C 0.6415270871 -0.0194276783 0.8306507334 C3 -0.1201610000 2 H7_0 H 0.6104244145 0.0535074145 0.7356627419 H 0.1201610000 0 O0_0 O 0.6498360056 0.5721101906 0.8457035145 O1 -0.3770620000 2 O1_0 O 0.6944983735 0.4886857342 0.9434827694 O1 -0.3770620000 2 C5_0 C 0.6642549571 0.0229457916 0.8945581132 C3 -0.1201610000 2 H4_0 H 0.6886318638 0.2187637296 0.9596503892 H 0.1201610000 0 H6_0 H 0.6331459225 -0.1436874216 0.8168912504 H 0.1201610000 0 H5_0 H 0.6758829453 -0.0679528512 0.9307993040 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_802 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.4334027183 _cell_length_b 8.0767376096 _cell_length_c 14.9700981324 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.0961136589 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3079927508 0.5265279420 0.4600807454 S2 -0.0456008000 3 C8_0 C -0.3363635415 0.3251595069 0.4614155547 C3 0.4517458000 2 C11_0 C -0.2357525325 0.4838182250 0.3790652528 C3 0.0995224000 2 N0_0 N -0.3934860772 0.2610442063 0.5144155074 N -0.5066723000 2 C9_0 C -0.2909382477 0.2282325823 0.3997709718 C3 -0.4854364000 2 C1_0 C -0.1854745602 0.6165243576 0.3476607050 C4 -0.1639421000 3 C10_0 C -0.2343845852 0.3207890185 0.3537805603 C3 -0.1193350000 2 C2_0 C -0.4471073529 0.3341084968 0.5705318121 C3 0.4659746000 2 H0_0 H -0.3995200735 0.1337157453 0.5122164669 H 0.3325750000 0 C0_0 C -0.3009808062 0.0580736663 0.3871031857 C2 0.5043514000 1 H1_0 H -0.1602214334 0.6543700125 0.4025536102 H 0.0677642000 0 H2_0 H -0.2090241873 0.7272721131 0.3254766780 H 0.0677642000 0 H3_0 H -0.1471816518 0.5705963864 0.2906500215 H 0.0677642000 0 H8_0 H -0.1946122937 0.2670491188 0.3024716578 H 0.1201610000 0 C3_0 C -0.5004109954 0.2337787145 0.6200369912 C3 -0.3694294000 2 C7_0 C -0.4541680931 0.5072438201 0.5823678000 C3 -0.1393062000 2 N2_0 N -0.3099629405 -0.0836289026 0.3777995915 N -0.4826460000 1 N1_0 N -0.4988841667 0.0565770338 0.6178720895 N 0.6580224000 2 C4_0 C -0.5576409169 0.3066137312 0.6739635192 C3 -0.0094750000 2 C6_0 C -0.5104534704 0.5763768839 0.6369946837 C3 -0.1201610000 2 H7_0 H -0.4158259539 0.5900489384 0.5459243337 H 0.1201610000 0 O0_0 O -0.4515814377 -0.0171852294 0.5643036542 O1 -0.3770620000 2 O1_0 O -0.5440710526 -0.0226760491 0.6688882433 O1 -0.3770620000 2 C5_0 C -0.5631653857 0.4763359653 0.6824593893 C3 -0.1201610000 2 H4_0 H -0.5972763692 0.2237154847 0.7066087212 H 0.1201610000 0 H6_0 H -0.5139367604 0.7107019352 0.6433333778 H 0.1201610000 0 H5_0 H -0.6078096458 0.5321485685 0.7239005117 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_803 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.6196344310 _cell_length_b 8.6420254885 _cell_length_c 20.2067945437 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.6602587575 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3444315893 0.5665427793 -0.0472260771 S2 -0.0456008000 3 C8_0 C -0.3659498856 0.3756620518 -0.0674382978 C3 0.4517458000 2 C11_0 C -0.3182745239 0.6215567832 -0.1298753458 C3 0.0995224000 2 N0_0 N -0.3836907009 0.2551033763 -0.0235973791 N -0.5066723000 2 C9_0 C -0.3565311306 0.3583438672 -0.1369359419 C3 -0.4854364000 2 C1_0 C -0.2889262911 0.7834756288 -0.1476305559 C4 -0.1639421000 3 C10_0 C -0.3280978475 0.4987326104 -0.1712276828 C3 -0.1193350000 2 C2_0 C -0.3942224935 0.2508024411 0.0446193543 C3 0.4659746000 2 H0_0 H -0.3852591474 0.1449821458 -0.0436127281 H 0.3325750000 0 C0_0 C -0.3695526422 0.2183887009 -0.1706445060 C2 0.5043514000 1 H1_0 H -0.2502830372 0.7849148055 -0.1982281994 H 0.0677642000 0 H2_0 H -0.2393386715 0.8310457117 -0.1135170185 H 0.0677642000 0 H3_0 H -0.3528670392 0.8610986100 -0.1466159921 H 0.0677642000 0 H8_0 H -0.3119000174 0.5059567331 -0.2250656203 H 0.1201610000 0 C3_0 C -0.4013510130 0.1054179836 0.0793892546 C3 -0.3694294000 2 C7_0 C -0.3989161930 0.3857380158 0.0843807657 C3 -0.1393062000 2 N2_0 N -0.3794686414 0.1053268279 -0.2012419096 N -0.4826460000 1 N1_0 N -0.4019474896 -0.0405306554 0.0457039497 N 0.6580224000 2 C4_0 C -0.4076610042 0.0998268025 0.1492177037 C3 -0.0094750000 2 C6_0 C -0.4052977248 0.3774142392 0.1531510085 C3 -0.1201610000 2 H7_0 H -0.3998589395 0.4993517378 0.0613824711 H 0.1201610000 0 O0_0 O -0.4118148211 -0.1622579701 0.0787517705 O1 -0.3770620000 2 O1_0 O -0.3920822279 -0.0432512886 -0.0175326296 O1 -0.3770620000 2 C5_0 C -0.4076249238 0.2343681369 0.1860852609 C3 -0.1201610000 2 H4_0 H -0.4124041371 -0.0123945094 0.1736140853 H 0.1201610000 0 H6_0 H -0.4092975378 0.4851560852 0.1814428738 H 0.1201610000 0 H5_0 H -0.4107448059 0.2275350836 0.2399942530 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_804 _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 7.5538744070 _cell_length_b 7.8202529799 _cell_length_c 21.5850732946 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.7832395425 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2927862835 0.6953219915 0.3282904087 S2 -0.0456008000 3 C8_0 C -0.2378224937 0.9031609402 0.3142367906 C3 0.4517458000 2 C11_0 C -0.2468481326 0.7309459473 0.4115634126 C3 0.0995224000 2 N0_0 N -0.2561643793 0.9760169506 0.2545586406 N -0.5066723000 2 C9_0 C -0.1843684293 0.9961469221 0.3728772682 C3 -0.4854364000 2 C1_0 C -0.2640748793 0.5893075430 0.4553539117 C4 -0.1639421000 3 C10_0 C -0.1920775738 0.8964256798 0.4274175629 C3 -0.1193350000 2 C2_0 C -0.2602165691 0.9031413130 0.1963017164 C3 0.4659746000 2 H0_0 H -0.2762546647 1.1070348368 0.2501765058 H 0.3325750000 0 C0_0 C -0.1184519825 1.1655719367 0.3765409170 C2 0.5043514000 1 H1_0 H -0.4003507651 0.5250901003 0.4369737188 H 0.0677642000 0 H2_0 H -0.2466640885 0.6399758366 0.5043515724 H 0.0677642000 0 H3_0 H -0.1565444533 0.4914849130 0.4590503722 H 0.0677642000 0 H8_0 H -0.1549880856 0.9463582466 0.4769656399 H 0.1201610000 0 C3_0 C -0.3104949699 1.0033295494 0.1377093363 C3 -0.3694294000 2 C7_0 C -0.2154700184 0.7296877780 0.1906583119 C3 -0.1393062000 2 N2_0 N -0.0582544263 1.3044473440 0.3790507741 N -0.4826460000 1 N1_0 N -0.3644079633 1.1795959893 0.1361108144 N 0.6580224000 2 C4_0 C -0.3129645637 0.9302003211 0.0779896481 C3 -0.0094750000 2 C6_0 C -0.2155981598 0.6608207242 0.1315570522 C3 -0.1201610000 2 H7_0 H -0.1766972614 0.6487665648 0.2339479555 H 0.1201610000 0 O0_0 O -0.3460172367 1.2573684084 0.1893458003 O1 -0.3770620000 2 O1_0 O -0.4289315396 1.2527060419 0.0821811332 O1 -0.3770620000 2 C5_0 C -0.2648739605 0.7611454472 0.0745146533 C3 -0.1201610000 2 H4_0 H -0.3534990514 1.0119654706 0.0349993209 H 0.1201610000 0 H6_0 H -0.1752175872 0.5276411520 0.1297548748 H 0.1201610000 0 H5_0 H -0.2669187117 0.7067431963 0.0279234739 H 0.1201610000 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 8.2075105194 _cell_length_b 16.5323158466 _cell_length_c 10.3991947937 _cell_angle_alpha 90.0000000000 _cell_angle_beta 59.9698528477 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7113014470 0.4950198475 0.7962638680 S2 -0.0456008000 3 C8_0 C -0.5264238368 0.4654865898 0.8199421141 C3 0.4517458000 2 C11_0 C -0.5740996815 0.5636317771 0.6569948674 C3 0.0995224000 2 N0_0 N -0.5297244375 0.4092486533 0.9182997270 N -0.5066723000 2 C9_0 C -0.3627071727 0.5081114491 0.7211078884 C3 -0.4854364000 2 C1_0 C -0.6597426928 0.6133908190 0.5864299166 C4 -0.1639421000 3 C10_0 C -0.3926404449 0.5634964048 0.6296098261 C3 -0.1193350000 2 C2_0 C -0.6627127646 0.3539109799 1.0072101383 C3 0.4659746000 2 H0_0 H -0.4066418017 0.4019349206 0.9219621904 H 0.3325750000 0 C0_0 C -0.1887069095 0.4940989146 0.7132779155 C2 0.5043514000 1 H1_0 H -0.7903378565 0.5863499994 0.6020065960 H 0.0677642000 0 H2_0 H -0.5614071714 0.6192190900 0.4667663339 H 0.0677642000 0 H3_0 H -0.6927136782 0.6745107925 0.6345123692 H 0.0677642000 0 H8_0 H -0.2809623161 0.6004649945 0.5445873445 H 0.1201610000 0 C3_0 C -0.6240239068 0.2979919756 1.0941973078 C3 -0.3694294000 2 C7_0 C -0.8414726894 0.3475966595 1.0189218163 C3 -0.1393062000 2 N2_0 N -0.0465048048 0.4807904725 0.7101441433 N -0.4826460000 1 N1_0 N -0.4506225502 0.2977937958 1.0959198807 N 0.6580224000 2 C4_0 C -0.7569919452 0.2391039935 1.1819070741 C3 -0.0094750000 2 C6_0 C -0.9688745124 0.2881541672 1.1039404180 C3 -0.1201610000 2 H7_0 H -0.8816379353 0.3897619992 0.9593983783 H 0.1201610000 0 O0_0 O -0.4303525598 0.2506153648 1.1805834195 O1 -0.3770620000 2 O1_0 O -0.3193226222 0.3454554300 1.0103267379 O1 -0.3770620000 2 C5_0 C -0.9273806188 0.2329450173 1.1863338894 C3 -0.1201610000 2 H4_0 H -0.7199870290 0.1984557347 1.2452730299 H 0.1201610000 0 H6_0 H -1.1029140987 0.2848070337 1.1060548584 H 0.1201610000 0 H5_0 H -1.0274429268 0.1861423986 1.2531604722 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_806 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5475114545 _cell_length_b 7.3451361743 _cell_length_c 15.8109752738 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.2415424952 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7933121944 0.3968819252 0.6705026174 S2 -0.0456008000 3 C8_0 C -0.8152019394 0.3349627875 0.5626546196 C3 0.4517458000 2 C11_0 C -0.6317781450 0.4590764774 0.6788665544 C3 0.0995224000 2 N0_0 N -0.9268760414 0.2722261331 0.5080724963 N -0.5066723000 2 C9_0 C -0.6982210069 0.3569309470 0.5355495927 C3 -0.4854364000 2 C1_0 C -0.5527824311 0.5382672085 0.7608396036 C4 -0.1639421000 3 C10_0 C -0.5957007181 0.4281322480 0.6023903642 C3 -0.1193350000 2 C2_0 C -1.0495622819 0.2406888777 0.5201732554 C3 0.4659746000 2 H0_0 H -0.9217962014 0.2429849824 0.4446254072 H 0.3325750000 0 C0_0 C -0.6857930396 0.3142849159 0.4509989847 C2 0.5043514000 1 H1_0 H -0.4509959007 0.5505654761 0.7561217111 H 0.0677642000 0 H2_0 H -0.5582347103 0.4526426224 0.8169199425 H 0.0677642000 0 H3_0 H -0.5874840813 0.6751909035 0.7723386446 H 0.0677642000 0 H8_0 H -0.4988168702 0.4590923850 0.5934970850 H 0.1201610000 0 C3_0 C -1.1499700481 0.1759970989 0.4491928076 C3 -0.3694294000 2 C7_0 C -1.0847857486 0.2688353478 0.6001716206 C3 -0.1393062000 2 N2_0 N -0.6749702117 0.2782309733 0.3807832333 N -0.4826460000 1 N1_0 N -1.1287755281 0.1451764847 0.3637544113 N 0.6580224000 2 C4_0 C -1.2760797376 0.1409000363 0.4603534411 C3 -0.0094750000 2 C6_0 C -1.2097298149 0.2336025858 0.6096100825 C3 -0.1201610000 2 H7_0 H -1.0137819263 0.3181180645 0.6566061758 H 0.1201610000 0 O0_0 O -1.0167131209 0.1721972073 0.3496187799 O1 -0.3770620000 2 O1_0 O -1.2214443801 0.0930815541 0.3047419142 O1 -0.3770620000 2 C5_0 C -1.3062996818 0.1680485657 0.5398709576 C3 -0.1201610000 2 H4_0 H -1.3482280258 0.0927531663 0.4043040683 H 0.1201610000 0 H6_0 H -1.2312099018 0.2604432229 0.6726595991 H 0.1201610000 0 H5_0 H -1.4040848368 0.1393038453 0.5479214886 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_807 _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 3.9128467156 _cell_length_b 14.4861914580 _cell_length_c 10.6638230115 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0739383555 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4232943771 0.8694714530 0.2712471374 S2 -0.0456008000 3 C8_0 C -0.3219645263 0.9830394787 0.3069189576 C3 0.4517458000 2 C11_0 C -0.3101418724 0.8782976411 0.1194001454 C3 0.0995224000 2 N0_0 N -0.3498019456 1.0273959390 0.4190012408 N -0.5066723000 2 C9_0 C -0.1980108472 1.0261307171 0.2034795899 C3 -0.4854364000 2 C1_0 C -0.3450532196 0.7964157543 0.0340188953 C4 -0.1639421000 3 C10_0 C -0.1946541956 0.9654150915 0.0978834060 C3 -0.1193350000 2 C2_0 C -0.4600756808 0.9966806228 0.5287960228 C3 0.4659746000 2 H0_0 H -0.2645049333 1.0950856200 0.4270642994 H 0.3325750000 0 C0_0 C -0.0779440430 1.1178713115 0.2079715021 C2 0.5043514000 1 H1_0 H -0.2459450436 0.8117601971 -0.0554546535 H 0.0677642000 0 H2_0 H -0.6147384756 0.7746394798 0.0115180118 H 0.0677642000 0 H3_0 H -0.2013459146 0.7370285907 0.0775325308 H 0.0677642000 0 H8_0 H -0.1042465645 0.9865239518 0.0097961489 H 0.1201610000 0 C3_0 C -0.4258617898 1.0542168617 0.6391148755 C3 -0.3694294000 2 C7_0 C -0.6067885963 0.9084392586 0.5412510038 C3 -0.1393062000 2 N2_0 N 0.0275223531 1.1936460917 0.2149236668 N -0.4826460000 1 N1_0 N -0.2614163344 1.1426324523 0.6430325859 N 0.6580224000 2 C4_0 C -0.5389825448 1.0236929995 0.7522952745 C3 -0.0094750000 2 C6_0 C -0.7149547142 0.8795019445 0.6534937808 C3 -0.1201610000 2 H7_0 H -0.6419037688 0.8612286986 0.4615677732 H 0.1201610000 0 O0_0 O -0.1824176239 1.1780994596 0.5417475758 O1 -0.3770620000 2 O1_0 O -0.1946146976 1.1826503169 0.7468116507 O1 -0.3770620000 2 C5_0 C -0.6830595375 0.9373076279 0.7600495702 C3 -0.1201610000 2 H4_0 H -0.5090441217 1.0707962254 0.8323074821 H 0.1201610000 0 H6_0 H -0.8274277200 0.8110912534 0.6592119393 H 0.1201610000 0 H5_0 H -0.7708318742 0.9138683176 0.8476025877 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_808 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7431443087 _cell_length_b 8.5647996985 _cell_length_c 10.3945471673 _cell_angle_alpha 82.2262282253 _cell_angle_beta 78.8037444842 _cell_angle_gamma 61.5504107376 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1705701291 0.2200286607 0.0981658625 S2 -0.0456008000 3 C8_0 C 0.2152144901 0.0021136066 0.1351993614 C3 0.4517458000 2 C11_0 C 0.1071905589 0.2723957486 0.2620572982 C3 0.0995224000 2 N0_0 N 0.2604433792 -0.1233408467 0.0479677600 N -0.5066723000 2 C9_0 C 0.1895278375 -0.0292650545 0.2720373007 C3 -0.4854364000 2 C1_0 C 0.0420723035 0.4558789139 0.3002091647 C4 -0.1639421000 3 C10_0 C 0.1259689697 0.1262187397 0.3417838069 C3 -0.1193350000 2 C2_0 C 0.2956731400 -0.1201407753 -0.0863883803 C3 0.4659746000 2 H0_0 H 0.2639090141 -0.2425072320 0.0870845219 H 0.3325750000 0 C0_0 C 0.2239910896 -0.1954041445 0.3355324152 C2 0.5043514000 1 H1_0 H -0.0413505986 0.5563526031 0.2281572851 H 0.0677642000 0 H2_0 H 0.1683435497 0.4768285108 0.3095860080 H 0.0677642000 0 H3_0 H -0.0544163023 0.4779970695 0.3956559634 H 0.0677642000 0 H8_0 H 0.0910911493 0.1296485617 0.4481543264 H 0.1201610000 0 C3_0 C 0.3260338147 -0.2683769907 -0.1547160847 C3 -0.3694294000 2 C7_0 C 0.3052621664 0.0247549169 -0.1647544744 C3 -0.1393062000 2 N2_0 N 0.2537064318 -0.3311426658 0.3931849587 N -0.4826460000 1 N1_0 N 0.3160710427 -0.4224318483 -0.0880373048 N 0.6580224000 2 C4_0 C 0.3662010811 -0.2682932273 -0.2924586691 C3 -0.0094750000 2 C6_0 C 0.3430582417 0.0226551416 -0.3004280456 C3 -0.1201610000 2 H7_0 H 0.2877387111 0.1393673823 -0.1190727305 H 0.1201610000 0 O0_0 O 0.2780015621 -0.4293473299 0.0364906398 O1 -0.3770620000 2 O1_0 O 0.3433885255 -0.5463653081 -0.1528610866 O1 -0.3770620000 2 C5_0 C 0.3751507614 -0.1243813666 -0.3653543336 C3 -0.1201610000 2 H4_0 H 0.3906318658 -0.3843559024 -0.3396680068 H 0.1201610000 0 H6_0 H 0.3484310979 0.1380126655 -0.3562501397 H 0.1201610000 0 H5_0 H 0.4062883171 -0.1263343596 -0.4718935219 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_809 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 29.9308401947 _cell_length_b 3.9634010705 _cell_length_c 39.0530723753 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.2552817749 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0978184895 0.6167350916 -0.1654798403 S2 -0.0456008000 3 C8_0 C 0.0475389603 0.8111877238 -0.1564480467 C3 0.4517458000 2 C11_0 C 0.0881806485 0.6169774285 -0.2092568994 C3 0.0995224000 2 N0_0 N 0.0398143927 0.9045570402 -0.1229452520 N -0.5066723000 2 C9_0 C 0.0236182128 0.8704492154 -0.1866839461 C3 -0.4854364000 2 C1_0 C 0.1220578913 0.4878177192 -0.2338396151 C4 -0.1639421000 3 C10_0 C 0.0473075286 0.7557059649 -0.2163182453 C3 -0.1193350000 2 C2_0 C 0.0012320949 0.8929738825 -0.1041218854 C3 0.4659746000 2 H0_0 H 0.0662004644 0.9974408396 -0.1086420706 H 0.3325750000 0 C0_0 C -0.0172270211 1.0470485791 -0.1889742906 C2 0.5043514000 1 H1_0 H 0.1079820015 0.4917987713 -0.2598272828 H 0.0677642000 0 H2_0 H 0.1321465785 0.2283901391 -0.2278153326 H 0.0677642000 0 H3_0 H 0.1525469325 0.6428452778 -0.2330377092 H 0.0677642000 0 H8_0 H 0.0348861440 0.7846294389 -0.2423421942 H 0.1201610000 0 C3_0 C 0.0000739169 1.0329774431 -0.0702735165 C3 -0.3694294000 2 C7_0 C -0.0382483615 0.7393976877 -0.1164468283 C3 -0.1393062000 2 N2_0 N -0.0508436093 1.1961847710 -0.1917449138 N -0.4826460000 1 N1_0 N 0.0380280218 1.1953361445 -0.0549637740 N 0.6580224000 2 C4_0 C -0.0390626886 1.0191135706 -0.0505244678 C3 -0.0094750000 2 C6_0 C -0.0763375092 0.7291117898 -0.0965135411 C3 -0.1201610000 2 H7_0 H -0.0383068103 0.6221707084 -0.1416498626 H 0.1201610000 0 O0_0 O 0.0343728262 1.3311691100 -0.0263931976 O1 -0.3770620000 2 O1_0 O 0.0749763284 1.2004289254 -0.0709770429 O1 -0.3770620000 2 C5_0 C -0.0771639719 0.8692532007 -0.0634703880 C3 -0.1201610000 2 H4_0 H -0.0380370333 1.1287764097 -0.0250211443 H 0.1201610000 0 H6_0 H -0.1063200525 0.6067344123 -0.1064230922 H 0.1201610000 0 H5_0 H -0.1075966158 0.8553829865 -0.0484284778 H 0.1201610000 0 H0_1 H 0.1941299206 0.3384031326 -0.1403368529 H 0.3325750000 0 N0_1 N 0.2205287252 0.4308698281 -0.1260188004 N -0.5066723000 2 C2_1 C 0.2593097607 0.4357704681 -0.1446363726 C3 0.4659746000 2 C8_1 C 0.2130752438 0.5134433813 -0.0922331098 C3 0.4517458000 2 C3_1 C 0.2605219776 0.2894640365 -0.1781678381 C3 -0.3694294000 2 C7_1 C 0.2989058465 0.5886822433 -0.1324543421 C3 -0.1393062000 2 S0_1 S 0.1624166916 0.6959935074 -0.0820827340 S2 -0.0456008000 3 C9_1 C 0.2376448851 0.4477170721 -0.0624435742 C3 -0.4854364000 2 N1_1 N 0.2227198107 0.1215229810 -0.1930828644 N 0.6580224000 2 C4_1 C 0.2996918617 0.2987745879 -0.1978457029 C3 -0.0094750000 2 C6_1 C 0.3371636946 0.5923594050 -0.1522212901 C3 -0.1201610000 2 H7_1 H 0.2989877181 0.7108062770 -0.1074974747 H 0.1201610000 0 C11_1 C 0.1725394184 0.6788353342 -0.0383692009 C3 0.0995224000 2 C0_1 C 0.2787876335 0.2750034672 -0.0613500771 C2 0.5043514000 1 C10_1 C 0.2140195203 0.5458217578 -0.0321743937 C3 -0.1193350000 2 O0_1 O 0.2267380182 -0.0266312785 -0.2209500971 O1 -0.3770620000 2 O1_1 O 0.1856222827 0.1226441069 -0.1772603937 O1 -0.3770620000 2 C5_1 C 0.3379797347 0.4471225405 -0.1850406809 C3 -0.1201610000 2 H4_1 H 0.2984038258 0.1868082498 -0.2232182593 H 0.1201610000 0 H6_1 H 0.3672218600 0.7139853313 -0.1423514463 H 0.1201610000 0 C1_1 C 0.1383867555 0.7915055596 -0.0131667928 C4 -0.1639421000 3 N2_1 N 0.3125942518 0.1266713861 -0.0598428997 N -0.4826460000 1 H8_1 H 0.2271840554 0.5091950145 -0.0064546589 H 0.1201610000 0 H5_1 H 0.3685376858 0.4557343897 -0.2000091920 H 0.1201610000 0 H1_1 H 0.1068926426 0.6518125387 -0.0165100916 H 0.0677642000 0 H2_1 H 0.1306562265 1.0608797378 -0.0160364096 H 0.0677642000 0 H3_1 H 0.1509823019 0.7461815507 0.0128565887 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_810 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4584933291 _cell_length_b 8.2028010347 _cell_length_c 10.1303826810 _cell_angle_alpha 94.4564867584 _cell_angle_beta 105.5849072601 _cell_angle_gamma 82.4336369403 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0388829891 0.2077420336 0.6625499883 S2 -0.0456008000 3 C8_0 C 0.1022398871 0.4042838181 0.7014540023 C3 0.4517458000 2 C11_0 C -0.1940934779 0.2781381645 0.5883702133 C3 0.0995224000 2 N0_0 N 0.2792030712 0.4471383542 0.7588316095 N -0.5066723000 2 C9_0 C -0.0551278127 0.5210843711 0.6605287226 C3 -0.4854364000 2 C1_0 C -0.3319314934 0.1590363332 0.5265550562 C4 -0.1639421000 3 C10_0 C -0.2213352689 0.4465763553 0.5960726710 C3 -0.1193350000 2 C2_0 C 0.4448372170 0.3559534555 0.8189917731 C3 0.4659746000 2 H0_0 H 0.2957797673 0.5708868647 0.7605576767 H 0.3325750000 0 C0_0 C -0.0476193790 0.6921775737 0.6814026016 C2 0.5043514000 1 H1_0 H -0.4752541744 0.2189078171 0.5164191483 H 0.0677642000 0 H2_0 H -0.3098378359 0.0518643457 0.5898401963 H 0.0677642000 0 H3_0 H -0.3205776423 0.1143097259 0.4235485374 H 0.0677642000 0 H8_0 H -0.3566693381 0.5182372858 0.5581252428 H 0.1201610000 0 C3_0 C 0.6104756871 0.4358608647 0.8767972863 C3 -0.3694294000 2 C7_0 C 0.4629938435 0.1836935357 0.8312475561 C3 -0.1393062000 2 N2_0 N -0.0403421390 0.8342434881 0.6991866570 N -0.4826460000 1 N1_0 N 0.6134187933 0.6094553240 0.8711647547 N 0.6580224000 2 C4_0 C 0.7797103095 0.3452445217 0.9434004047 C3 -0.0094750000 2 C6_0 C 0.6318451919 0.0964684170 0.8957757853 C3 -0.1201610000 2 H7_0 H 0.3417625860 0.1167320380 0.7917809713 H 0.1201610000 0 O0_0 O 0.4677390782 0.6967938052 0.8060408459 O1 -0.3770620000 2 O1_0 O 0.7591189371 0.6724167221 0.9301437108 O1 -0.3770620000 2 C5_0 C 0.7913623056 0.1773616302 0.9531442503 C3 -0.1201610000 2 H4_0 H 0.9015790214 0.4101990904 0.9863907734 H 0.1201610000 0 H6_0 H 0.6393084721 -0.0364951668 0.9017505105 H 0.1201610000 0 H5_0 H 0.9230597638 0.1104916515 1.0070393208 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_811 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.1378055377 _cell_length_b 7.4224688013 _cell_length_c 23.3855356546 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.1286202530 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1673342371 1.4058428501 0.3829672352 S2 -0.0456008000 3 C8_0 C -0.2884109456 1.4156395496 0.3852182721 C3 0.4517458000 2 C11_0 C -0.1891584279 1.3232436874 0.3120400027 C3 0.0995224000 2 N0_0 N -0.3286978247 1.4801165338 0.4298880903 N -0.5066723000 2 C9_0 C -0.3436623837 1.3546853584 0.3322527794 C3 -0.4854364000 2 C1_0 C -0.1064987068 1.2827700804 0.2829291616 C4 -0.1639421000 3 C10_0 C -0.2858715808 1.3041554468 0.2909492024 C3 -0.1193350000 2 C2_0 C -0.2901286949 1.5136595483 0.4872336724 C3 0.4659746000 2 H0_0 H -0.4007568497 1.5166157402 0.4199729389 H 0.3325750000 0 C0_0 C -0.4442659905 1.3326120039 0.3248236783 C2 0.5043514000 1 H1_0 H -0.0564548335 1.1853928085 0.3081015164 H 0.0677642000 0 H2_0 H -0.0655763773 1.4053453194 0.2770919453 H 0.0677642000 0 H3_0 H -0.1334957905 1.2228146297 0.2399687824 H 0.0677642000 0 H8_0 H -0.3167869694 1.2558072014 0.2474214785 H 0.1201610000 0 C3_0 C -0.3467659468 1.6021697982 0.5235295585 C3 -0.3694294000 2 C7_0 C -0.1953194751 1.4639300134 0.5136844952 C3 -0.1393062000 2 N2_0 N -0.5273362767 1.3108523890 0.3212174666 N -0.4826460000 1 N1_0 N -0.4404423926 1.6746761718 0.5008955184 N 0.6580224000 2 C4_0 C -0.3111356153 1.6266525797 0.5834230243 C3 -0.0094750000 2 C6_0 C -0.1601555495 1.4956826027 0.5722692784 C3 -0.1201610000 2 H7_0 H -0.1485693317 1.3959018541 0.4886613047 H 0.1201610000 0 O0_0 O -0.4801610367 1.6421861152 0.4484201762 O1 -0.3770620000 2 O1_0 O -0.4809912210 1.7699993493 0.5327245620 O1 -0.3770620000 2 C5_0 C -0.2183493759 1.5746224631 0.6078131188 C3 -0.1201610000 2 H4_0 H -0.3588346062 1.6864640088 0.6095530350 H 0.1201610000 0 H6_0 H -0.0864997401 1.4545886242 0.5904854871 H 0.1201610000 0 H5_0 H -0.1912540637 1.5928780282 0.6542833215 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_812 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.8557585999 _cell_length_b 3.8931925132 _cell_length_c 31.3027683631 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.2216747505 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2023509477 0.1950247180 0.0792272639 S2 -0.0456008000 3 C8_0 C -0.2020679034 0.2732454118 0.1334472747 C3 0.4517458000 2 C11_0 C -0.1204791479 0.0186803151 0.0606622060 C3 0.0995224000 2 N0_0 N -0.2538787071 0.4128295638 0.1698488132 N -0.5066723000 2 C9_0 C -0.1398348666 0.1625766647 0.1366059747 C3 -0.4854364000 2 C1_0 C -0.0890720649 -0.1082637470 0.0128489292 C4 -0.1639421000 3 C10_0 C -0.0941379963 0.0190451016 0.0949489725 C3 -0.1193350000 2 C2_0 C -0.3154591054 0.5568146087 0.1733748359 C3 0.4659746000 2 H0_0 H -0.2464706948 0.4181504044 0.2009145921 H 0.3325750000 0 C0_0 C -0.1257272269 0.1908037601 0.1772496308 C2 0.5043514000 1 H1_0 H -0.0452505431 -0.2741366505 0.0099594660 H 0.0677642000 0 H2_0 H -0.0706048826 0.1042573982 -0.0116050599 H 0.0677642000 0 H3_0 H -0.1252974028 -0.2575946385 0.0020703098 H 0.0677642000 0 H8_0 H -0.0437374637 -0.0826448702 0.0910205555 H 0.1201610000 0 C3_0 C -0.3614171854 0.6798311651 0.2166670692 C3 -0.3694294000 2 C7_0 C -0.3372474308 0.5949698507 0.1357069145 C3 -0.1393062000 2 N2_0 N -0.1150233698 0.2151359665 0.2114194938 N -0.4826460000 1 N1_0 N -0.3465152364 0.6559369720 0.2579509410 N 0.6580224000 2 C4_0 C -0.4244814166 0.8308132026 0.2205006006 C3 -0.0094750000 2 C6_0 C -0.3994240758 0.7447436719 0.1403497237 C3 -0.1201610000 2 H7_0 H -0.3053267430 0.5064086510 0.1019360226 H 0.1201610000 0 O0_0 O -0.3901851855 0.7573869424 0.2946568846 O1 -0.3770620000 2 O1_0 O -0.2895865072 0.5321173543 0.2564204920 O1 -0.3770620000 2 C5_0 C -0.4440096940 0.8631900614 0.1829276860 C3 -0.1201610000 2 H4_0 H -0.4569582148 0.9223791806 0.2540140091 H 0.1201610000 0 H6_0 H -0.4124645830 0.7732878007 0.1098044985 H 0.1201610000 0 H5_0 H -0.4929304006 0.9819660924 0.1863769461 H 0.1201610000 0 N2_1 N -0.3439448824 0.1751020708 0.0356745506 N -0.4826460000 1 C0_1 C -0.3497593558 0.0576337028 0.0027631347 C2 0.5043514000 1 C9_1 C -0.3574444040 -0.0742128831 -0.0370919200 C3 -0.4854364000 2 C8_1 C -0.3043074120 -0.0780697603 -0.0799194503 C3 0.4517458000 2 C10_1 C -0.4203701050 -0.2048902434 -0.0390559602 C3 -0.1193350000 2 S0_1 S -0.3341709664 -0.2341353420 -0.1211423884 S2 -0.0456008000 3 N0_1 N -0.2395536772 0.0409842878 -0.0867979923 N -0.5066723000 2 C11_1 C -0.4163841168 -0.3016193658 -0.0819373451 C3 0.0995224000 2 H8_1 H -0.4668715663 -0.2272085283 -0.0090836036 H 0.1201610000 0 C2_1 C -0.1794761375 0.0160872055 -0.1236908192 C3 0.4659746000 2 H0_1 H -0.2316770331 0.1582743080 -0.0593253356 H 0.3325750000 0 C1_1 C -0.4711017653 -0.4449862570 -0.0971219778 C4 -0.1639421000 3 C3_1 C -0.1166384168 0.1445759989 -0.1207146720 C3 -0.3694294000 2 C7_1 C -0.1752016203 -0.1360601579 -0.1655453160 C3 -0.1393062000 2 H1_1 H -0.4836466385 -0.2707153316 -0.1206505504 H 0.0677642000 0 H2_1 H -0.4553467347 -0.6895378567 -0.1153134812 H 0.0677642000 0 H3_1 H -0.5181301407 -0.4867180133 -0.0674739200 H 0.0677642000 0 N1_1 N -0.1136507697 0.3181444144 -0.0812105045 N 0.6580224000 2 C4_1 C -0.0542245840 0.1062199975 -0.1574422107 C3 -0.0094750000 2 C6_1 C -0.1131993390 -0.1714224222 -0.2012946856 C3 -0.1201610000 2 H7_1 H -0.2210366149 -0.2313645179 -0.1704940368 H 0.1201610000 0 O0_1 O -0.0573910237 0.4259023200 -0.0809453433 O1 -0.3770620000 2 O1_1 O -0.1684078588 0.3625745913 -0.0469376746 O1 -0.3770620000 2 C5_1 C -0.0519922400 -0.0539554047 -0.1972255534 C3 -0.1201610000 2 H4_1 H -0.0080664844 0.2081352848 -0.1536217519 H 0.1201610000 0 H6_1 H -0.1127993370 -0.2953831017 -0.2325979067 H 0.1201610000 0 H5_1 H -0.0029651553 -0.0891102259 -0.2248108640 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_813 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.2836990541 _cell_length_b 8.3398393277 _cell_length_c 13.9321632025 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.4019516700 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1831667867 0.7966958986 0.0691264919 S2 -0.0456008000 3 C8_0 C -0.1058574869 0.6188254504 0.0959144092 C3 0.4517458000 2 C11_0 C -0.3204324829 0.7005392530 0.0245380676 C3 0.0995224000 2 N0_0 N 0.0150984276 0.5983234451 0.1355635185 N -0.5066723000 2 C9_0 C -0.1856173663 0.4883907567 0.0704678459 C3 -0.4854364000 2 C1_0 C -0.4329530458 0.7971727292 -0.0108311593 C4 -0.1639421000 3 C10_0 C -0.3069989460 0.5374700252 0.0300449200 C3 -0.1193350000 2 C2_0 C 0.1126606843 0.7034154204 0.1581677306 C3 0.4659746000 2 H0_0 H 0.0436010626 0.4809378210 0.1490458102 H 0.3325750000 0 C0_0 C -0.1453834870 0.3284186337 0.0838953029 C2 0.5043514000 1 H1_0 H -0.4017665691 0.9143485167 -0.0380334563 H 0.0677642000 0 H2_0 H -0.5037794889 0.8191783932 0.0468465097 H 0.0677642000 0 H3_0 H -0.4825855039 0.7347636947 -0.0700302630 H 0.0677642000 0 H8_0 H -0.3803688099 0.4530915937 0.0051803511 H 0.1201610000 0 C3_0 C 0.2366852174 0.6434765545 0.1901003790 C3 -0.3694294000 2 C7_0 C 0.0990992688 0.8716283730 0.1508337375 C3 -0.1393062000 2 N2_0 N -0.1077906368 0.1972896093 0.0959944555 N -0.4826460000 1 N1_0 N 0.2623181693 0.4760673441 0.2025122708 N 0.6580224000 2 C4_0 C 0.3392530589 0.7494632832 0.2114828863 C3 -0.0094750000 2 C6_0 C 0.2007743856 0.9736071056 0.1734894154 C3 -0.1201610000 2 H7_0 H 0.0077167668 0.9250011392 0.1274293961 H 0.1201610000 0 O0_0 O 0.1710577195 0.3758485678 0.1892502834 O1 -0.3770620000 2 O1_0 O 0.3735310558 0.4303774556 0.2263682232 O1 -0.3770620000 2 C5_0 C 0.3221558097 0.9131851883 0.2035688107 C3 -0.1201610000 2 H4_0 H 0.4315353665 0.6993042738 0.2353987319 H 0.1201610000 0 H6_0 H 0.1855915627 1.1027617303 0.1685678617 H 0.1201610000 0 H5_0 H 0.4016224544 0.9936360557 0.2224398045 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_814 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.0561409696 _cell_length_b 8.0048360254 _cell_length_c 20.9812944675 _cell_angle_alpha 81.0505459223 _cell_angle_beta 78.3514184566 _cell_angle_gamma 67.0534060991 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0098298232 0.7967435175 0.5801756851 S2 -0.0456008000 3 C8_0 C 0.2070587236 0.8011436633 0.5578412552 C3 0.4517458000 2 C11_0 C -0.0337037437 0.8646474784 0.6573319407 C3 0.0995224000 2 N0_0 N 0.3233051604 0.7499118487 0.5007788936 N -0.5066723000 2 C9_0 C 0.2562996311 0.8588198718 0.6086609058 C3 -0.4854364000 2 C1_0 C -0.2031422780 0.8875783684 0.7054385702 C4 -0.1639421000 3 C10_0 C 0.1182216824 0.8922929012 0.6648761857 C3 -0.1193350000 2 C2_0 C 0.3012130132 0.6957153207 0.4453741862 C3 0.4659746000 2 H0_0 H 0.4537247169 0.7489060894 0.4975623310 H 0.3325750000 0 C0_0 C 0.4235848232 0.8813489792 0.6031575018 C2 0.5043514000 1 H1_0 H -0.2445315364 0.7701550723 0.7105984317 H 0.0677642000 0 H2_0 H -0.3192086992 1.0074496474 0.6912285999 H 0.0677642000 0 H3_0 H -0.1785510499 0.9044825668 0.7531215705 H 0.0677642000 0 H8_0 H 0.1325531800 0.9356972948 0.7094111312 H 0.1201610000 0 C3_0 C 0.4505391380 0.6442746814 0.3925258093 C3 -0.3694294000 2 C7_0 C 0.1353081862 0.6883938520 0.4361235189 C3 -0.1393062000 2 N2_0 N 0.5626169772 0.9012357513 0.5972193103 N -0.4826460000 1 N1_0 N 0.6258211563 0.6458476741 0.3950596617 N 0.6580224000 2 C4_0 C 0.4306722016 0.5876473485 0.3351782804 C3 -0.0094750000 2 C6_0 C 0.1181426565 0.6338291722 0.3792156387 C3 -0.1201610000 2 H7_0 H 0.0161342553 0.7275578555 0.4738108474 H 0.1201610000 0 O0_0 O 0.6594556897 0.6778980323 0.4472859598 O1 -0.3770620000 2 O1_0 O 0.7449153729 0.6137477904 0.3451205580 O1 -0.3770620000 2 C5_0 C 0.2663581254 0.5819245656 0.3283310293 C3 -0.1201610000 2 H4_0 H 0.5487198731 0.5455131071 0.2971709083 H 0.1201610000 0 H6_0 H -0.0127989020 0.6306741956 0.3744969523 H 0.1201610000 0 H5_0 H 0.2541768984 0.5346705288 0.2841795984 H 0.1201610000 0 H2_1 H 0.1061255352 0.5479470844 0.7616453369 H 0.0677642000 0 C1_1 C 0.0938476316 0.5315546816 0.8150756984 C4 -0.1639421000 3 C11_1 C 0.1614353218 0.3338810667 0.8374360137 C3 0.0995224000 2 H1_1 H -0.0498511340 0.6000211909 0.8360337118 H 0.0677642000 0 H3_1 H 0.1739013961 0.6002532489 0.8290559022 H 0.0677642000 0 S0_1 S 0.1582498093 0.2636538052 0.9202678585 S2 -0.0456008000 3 C10_1 C 0.2320605424 0.1872923201 0.8008513439 C3 -0.1193350000 2 C8_1 C 0.2482053794 0.0360500182 0.9066153472 C3 0.4517458000 2 C9_1 C 0.2837963923 0.0164800307 0.8393051217 C3 -0.4854364000 2 H8_1 H 0.2493580028 0.2010701979 0.7477235486 H 0.1201610000 0 N0_1 N 0.2735433783 -0.1084489963 0.9531809503 N -0.5066723000 2 C0_1 C 0.3700564619 -0.1545233607 0.8135998051 C2 0.5043514000 1 C2_1 C 0.2844247596 -0.1224053604 1.0182141674 C3 0.4659746000 2 H0_1 H 0.2878654846 -0.2318446276 0.9385857552 H 0.3325750000 0 N2_1 N 0.4444877825 -0.2974203095 0.7927309928 N -0.4826460000 1 C3_1 C 0.2978737158 -0.2890591905 1.0578015171 C3 -0.3694294000 2 C7_1 C 0.2865104068 0.0208511257 1.0493772778 C3 -0.1393062000 2 N1_1 N 0.2945752400 -0.4433925347 1.0324402865 N 0.6580224000 2 C4_1 C 0.3169117247 -0.3084763220 1.1239605473 C3 -0.0094750000 2 C6_1 C 0.3044022233 -0.0011144596 1.1147109363 C3 -0.1201610000 2 H7_1 H 0.2809264185 0.1493344643 1.0218134051 H 0.1201610000 0 O0_1 O 0.2889304921 -0.4377933268 0.9720662578 O1 -0.3770620000 2 O1_1 O 0.2968172347 -0.5814212873 1.0698660632 O1 -0.3770620000 2 C5_1 C 0.3204622010 -0.1661718005 1.1525614051 C3 -0.1201610000 2 H4_1 H 0.3330777733 -0.4394829385 1.1513070693 H 0.1201610000 0 H6_1 H 0.3094278983 0.1124075369 1.1359423193 H 0.1201610000 0 H5_1 H 0.3381533809 -0.1838036686 1.2035693634 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_815 _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 8.3406444647 _cell_length_b 13.3267693643 _cell_length_c 21.9790963779 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7093887622 0.0976853827 0.5856079317 S2 -0.0456008000 3 C8_0 C 0.8834674205 0.1106853072 0.5440021911 C3 0.4517458000 2 C11_0 C 0.8125280299 0.0803147377 0.6534880247 C3 0.0995224000 2 N0_0 N 0.8978857992 0.1281884948 0.4829338644 N -0.5066723000 2 C9_0 C 1.0175805628 0.1010108425 0.5822951294 C3 -0.4854364000 2 C1_0 C 0.7224733354 0.0667447855 0.7115576078 C4 -0.1639421000 3 C10_0 C 0.9745589441 0.0839000241 0.6442472100 C3 -0.1193350000 2 C2_0 C 0.7872954698 0.1390168103 0.4374348347 C3 0.4659746000 2 H0_0 H 1.0136391447 0.1358022667 0.4661377138 H 0.3325750000 0 C0_0 C 1.1753980807 0.1095901049 0.5602634667 C2 0.5043514000 1 H1_0 H 0.6379605866 0.0034877006 0.7090585260 H 0.0677642000 0 H2_0 H 0.6537955199 0.1347743637 0.7229998439 H 0.0677642000 0 H3_0 H 0.8071331205 0.0514228167 0.7486685700 H 0.0677642000 0 H8_0 H 1.0623707671 0.0753235339 0.6803968584 H 0.1201610000 0 C3_0 C 0.8396226567 0.1575128826 0.3761475690 C3 -0.3694294000 2 C7_0 C 0.6203593061 0.1328755730 0.4473131952 C3 -0.1393062000 2 N2_0 N 1.3050843430 0.1169541036 0.5402664917 N -0.4826460000 1 N1_0 N 1.0051221044 0.1676128258 0.3602526257 N 0.6580224000 2 C4_0 C 0.7274570686 0.1679861059 0.3286869803 C3 -0.0094750000 2 C6_0 C 0.5123753614 0.1440438444 0.4000964379 C3 -0.1201610000 2 H7_0 H 0.5719678339 0.1192299339 0.4924935172 H 0.1201610000 0 O0_0 O 1.1113536180 0.1563268472 0.4009795561 O1 -0.3770620000 2 O1_0 O 1.0433260388 0.1874529513 0.3065873159 O1 -0.3770620000 2 C5_0 C 0.5651485424 0.1611959326 0.3402148500 C3 -0.1201610000 2 H4_0 H 0.7718313063 0.1820780445 0.2829709944 H 0.1201610000 0 H6_0 H 0.3844992599 0.1400498578 0.4098333360 H 0.1201610000 0 H5_0 H 0.4797844078 0.1707734871 0.3032222689 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_816 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3431296122 _cell_length_b 10.2927275380 _cell_length_c 13.9578574141 _cell_angle_alpha 90.3919174593 _cell_angle_beta 90.0354866410 _cell_angle_gamma 90.0009014206 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7035285298 0.1825721274 0.9306789551 S2 -0.0456008000 3 C8_0 C 0.8813717871 0.1054372062 0.9039197138 C3 0.4517458000 2 C11_0 C 0.7995687522 0.3198554814 0.9750370927 C3 0.0995224000 2 N0_0 N 0.9018973152 -0.0154677707 0.8644466718 N -0.5066723000 2 C9_0 C 1.0117088784 0.1852735770 0.9292064664 C3 -0.4854364000 2 C1_0 C 0.7028728475 0.4322339870 1.0102854111 C4 -0.1639421000 3 C10_0 C 0.9625840816 0.3065642064 0.9694811854 C3 -0.1193350000 2 C2_0 C 0.7968424274 -0.1129705211 0.8418928689 C3 0.4659746000 2 H0_0 H 1.0192351839 -0.0439331073 0.8510344663 H 0.3325750000 0 C0_0 C 1.1716537304 0.1451876858 0.9158039974 C2 0.5043514000 1 H1_0 H 0.7651591816 0.4818190661 1.0694358582 H 0.0677642000 0 H2_0 H 0.5857297579 0.4010081160 1.0373441167 H 0.0677642000 0 H3_0 H 0.6808987122 0.5030198311 0.9527085251 H 0.0677642000 0 H8_0 H 1.0469000153 0.3799979185 0.9941642805 H 0.1201610000 0 C3_0 C 0.8567307623 -0.2369096261 0.8100786005 C3 -0.3694294000 2 C7_0 C 0.6286880832 -0.0994201653 0.8491519212 C3 -0.1393062000 2 N2_0 N 1.3027639684 0.1077300724 0.9037358655 N -0.4826460000 1 N1_0 N 1.0240853562 -0.2625642557 0.7977611508 N 0.6580224000 2 C4_0 C 0.7507666581 -0.3393830818 0.7887297417 C3 -0.0094750000 2 C6_0 C 0.5267281495 -0.2010160440 0.8265553020 C3 -0.1201610000 2 H7_0 H 0.5753517705 -0.0080909045 0.8724410182 H 0.1201610000 0 O0_0 O 1.1242794830 -0.1713907839 0.8109998034 O1 -0.3770620000 2 O1_0 O 1.0697165074 -0.3737077114 0.7740245583 O1 -0.3770620000 2 C5_0 C 0.5871070813 -0.3223036082 0.7965895821 C3 -0.1201610000 2 H4_0 H 0.8009024818 -0.4315902437 0.7648950187 H 0.1201610000 0 H6_0 H 0.3976238909 -0.1858386554 0.8314332308 H 0.1201610000 0 H5_0 H 0.5066733095 -0.4017129322 0.7777720282 H 0.1201610000 0 O1_1 O 0.6244942268 0.1712034931 0.6890107769 O1 -0.3770620000 2 N1_1 N 0.5243112904 0.2623592815 0.7022658492 N 0.6580224000 2 O0_1 O 0.5699750539 0.3734987796 0.7260274828 O1 -0.3770620000 2 C3_1 C 0.3569379431 0.2366933766 0.6899408141 C3 -0.3694294000 2 C2_1 C 0.2969991248 0.1127587504 0.6581061801 C3 0.4659746000 2 C4_1 C 0.2510028118 0.3391543418 0.7112938093 C3 -0.0094750000 2 N0_1 N 0.4020281942 0.0152759826 0.6355504173 N -0.5066723000 2 C7_1 C 0.1288342990 0.0991962703 0.6508255458 C3 -0.1393062000 2 C5_1 C 0.0873314452 0.3220679449 0.7034111323 C3 -0.1201610000 2 H4_1 H 0.3011769508 0.4313547022 0.7351537996 H 0.1201610000 0 C8_1 C 0.3814746913 -0.1056087346 0.5960393501 C3 0.4517458000 2 H0_1 H 0.5193875211 0.0437671098 0.6489646266 H 0.3325750000 0 C6_1 C 0.0269105019 0.2007822356 0.6734187103 C3 -0.1201610000 2 H7_1 H 0.0754607611 0.0078703674 0.6275174173 H 0.1201610000 0 H5_1 H 0.0069216096 0.4014644011 0.7222335057 H 0.1201610000 0 S0_1 S 0.2036128255 -0.1828243857 0.5693109657 S2 -0.0456008000 3 C9_1 C 0.5118015561 -0.1853609434 0.5706926344 C3 -0.4854364000 2 H6_1 H -0.1022007647 0.1855990719 0.6685199606 H 0.1201610000 0 C11_1 C 0.2996371168 -0.3200199287 0.5248602676 C3 0.0995224000 2 C0_1 C 0.6717563983 -0.1452372062 0.5841154979 C2 0.5043514000 1 C10_1 C 0.4626561954 -0.3066459062 0.5303828885 C3 -0.1193350000 2 C1_1 C 0.2029564966 -0.4324258443 0.4895686266 C4 -0.1639421000 3 N2_1 N 0.8028791432 -0.1077688917 0.5962205373 N -0.4826460000 1 H8_1 H 0.5469574794 -0.3800096477 0.5056366573 H 0.1201610000 0 H1_1 H 0.2652399777 -0.4819941238 0.4304585566 H 0.0677642000 0 H2_1 H 0.0857875772 -0.4012393006 0.4624386175 H 0.0677642000 0 H3_1 H 0.1810395132 -0.5032166791 0.5471345017 H 0.0677642000 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 7.1367166116 _cell_length_b 35.3219802070 _cell_length_c 10.1142201958 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.1168409620 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6961061552 0.9709854300 0.3185816047 S2 -0.0456008000 3 C8_0 C -0.7324234858 0.9834781458 0.1641878957 C3 0.4517458000 2 C11_0 C -0.7547511104 1.0160528857 0.3910659033 C3 0.0995224000 2 N0_0 N -0.7089913242 0.9614258984 0.0481694834 N -0.5066723000 2 C9_0 C -0.7866041022 1.0218369935 0.1696607258 C3 -0.4854364000 2 C1_0 C -0.7432637000 1.0250088452 0.5321017347 C4 -0.1639421000 3 C10_0 C -0.7997747207 1.0396434713 0.2992620279 C3 -0.1193350000 2 C2_0 C -0.6865752038 0.9232580263 0.0254458104 C3 0.4659746000 2 H0_0 H -0.7233966047 0.9750364694 -0.0387385793 H 0.3325750000 0 C0_0 C -0.8196911939 1.0397831820 0.0555961125 C2 0.5043514000 1 H1_0 H -0.8520707583 1.0472747228 0.5837980350 H 0.0677642000 0 H2_0 H -0.5931197853 1.0355888029 0.5202750126 H 0.0677642000 0 H3_0 H -0.7747932041 1.0004642262 0.6031123198 H 0.0677642000 0 H8_0 H -0.8420326734 1.0691385504 0.3227619196 H 0.1201610000 0 C3_0 C -0.6705451548 0.9078123527 -0.1096324075 C3 -0.3694294000 2 C7_0 C -0.6793810129 0.8972869546 0.1295396672 C3 -0.1393062000 2 N2_0 N -0.8433022783 1.0537570492 -0.0423533664 N -0.4826460000 1 N1_0 N -0.6791145883 0.9309238062 -0.2234819978 N 0.6580224000 2 C4_0 C -0.6477708292 0.8685914553 -0.1347615563 C3 -0.0094750000 2 C6_0 C -0.6596002061 0.8587928040 0.1029054372 C3 -0.1201610000 2 H7_0 H -0.6918499815 0.9075054717 0.2337306169 H 0.1201610000 0 O0_0 O -0.6570263532 0.9160312295 -0.3403119511 O1 -0.3770620000 2 O1_0 O -0.7088633453 0.9662178004 -0.2050563181 O1 -0.3770620000 2 C5_0 C -0.6426998423 0.8440460409 -0.0298819893 C3 -0.1201610000 2 H4_0 H -0.6357678198 0.8582504141 -0.2387430844 H 0.1201610000 0 H6_0 H -0.6599639442 0.8394667521 0.1869191113 H 0.1201610000 0 H5_0 H -0.6234319571 0.8137716990 -0.0506178265 H 0.1201610000 0 H6_1 H -0.2335385720 0.9065009374 0.2663105292 H 0.1201610000 0 C6_1 C -0.2615762039 0.8761135813 0.2716945862 C3 -0.1201610000 2 C5_1 C -0.3668029691 0.8582211441 0.4009632970 C3 -0.1201610000 2 C7_1 C -0.1905206130 0.8557392292 0.1468926218 C3 -0.1393062000 2 C4_1 C -0.3988564426 0.8196312746 0.4024234004 C3 -0.0094750000 2 H5_1 H -0.4239367649 0.8744707802 0.4987640107 H 0.1201610000 0 C2_1 C -0.2247940692 0.8164604018 0.1435303316 C3 0.4659746000 2 H7_1 H -0.1056990705 0.8706035707 0.0498518994 H 0.1201610000 0 C3_1 C -0.3333000825 0.7986359967 0.2760540904 C3 -0.3694294000 2 H4_1 H -0.4756855450 0.8045232718 0.5004755630 H 0.1201610000 0 N0_1 N -0.1573349714 0.7958371898 0.0206038915 N -0.5066723000 2 N1_1 N -0.3842896834 0.7591333076 0.2874079252 N 0.6580224000 2 C8_1 C -0.0703641930 0.8077801813 -0.1172597074 C3 0.4517458000 2 H0_1 H -0.1910524712 0.7673851869 0.0384766734 H 0.3325750000 0 O0_1 O -0.4829495870 0.7457796432 0.4060641592 O1 -0.3770620000 2 O1_1 O -0.3298794060 0.7387510373 0.1772891567 O1 -0.3770620000 2 S0_1 S -0.1116277456 0.8508511048 -0.1841581974 S2 -0.0456008000 3 C9_1 C 0.0485593688 0.7847691110 -0.2281913875 C3 -0.4854364000 2 C11_1 C 0.0271992177 0.8383192652 -0.3576488322 C3 0.0995224000 2 C0_1 C 0.1089531969 0.7478036047 -0.2093488323 C2 0.5043514000 1 C10_1 C 0.1008927857 0.8023853046 -0.3637245073 C3 -0.1193350000 2 C1_1 C 0.0555669056 0.8653720853 -0.4764985295 C4 -0.1639421000 3 N2_1 N 0.1606288364 0.7170275082 -0.1960931390 N -0.4826460000 1 H8_1 H 0.1889333403 0.7884232456 -0.4620236767 H 0.1201610000 0 H1_1 H -0.0880014159 0.8766991227 -0.4762107286 H 0.0677642000 0 H2_1 H 0.1252103767 0.8501837292 -0.5766133189 H 0.0677642000 0 H3_1 H 0.1519365781 0.8892965098 -0.4722577633 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_818 _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 22.0715934946 _cell_length_b 8.3530032168 _cell_length_c 13.2697457416 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5852271878 0.2890475336 0.5899405630 S2 -0.0456008000 3 C8_0 C 0.5437127878 0.1170855332 0.6108517844 C3 0.4517458000 2 C11_0 C 0.6532340489 0.1850971513 0.5825798722 C3 0.0995224000 2 N0_0 N 0.4822908760 0.1049297565 0.6242373502 N -0.5066723000 2 C9_0 C 0.5821010935 -0.0171241279 0.6105625045 C3 -0.4854364000 2 C1_0 C 0.7112415028 0.2731023886 0.5665269049 C4 -0.1639421000 3 C10_0 C 0.6441298333 0.0243464391 0.5949624672 C3 -0.1193350000 2 C2_0 C 0.4380078047 0.2187068074 0.6356295274 C3 0.4659746000 2 H0_0 H 0.4644222272 -0.0096531477 0.6294375270 H 0.3325750000 0 C0_0 C 0.5603442394 -0.1745927263 0.6221274135 C2 0.5043514000 1 H1_0 H 0.7217525614 0.3511052874 0.6311258915 H 0.0677642000 0 H2_0 H 0.7098310173 0.3482218448 0.4985276188 H 0.0677642000 0 H3_0 H 0.7483990359 0.1869467337 0.5574680660 H 0.0677642000 0 H8_0 H 0.6803587215 -0.0637301686 0.5934220372 H 0.1201610000 0 C3_0 C 0.3757232720 0.1715782282 0.6463766562 C3 -0.3694294000 2 C7_0 C 0.4504398653 0.3842735639 0.6382037911 C3 -0.1393062000 2 N2_0 N 0.5411007508 -0.3046913579 0.6295514180 N -0.4826460000 1 N1_0 N 0.3570928948 0.0074282104 0.6491095413 N 0.6580224000 2 C4_0 C 0.3298884565 0.2874381114 0.6572295302 C3 -0.0094750000 2 C6_0 C 0.4048561077 0.4959288716 0.6509210094 C3 -0.1201610000 2 H7_0 H 0.4965223176 0.4291906582 0.6322508240 H 0.1201610000 0 O0_0 O 0.3969444653 -0.1017050605 0.6452457858 O1 -0.3770620000 2 O1_0 O 0.3021616957 -0.0262146386 0.6556812725 O1 -0.3770620000 2 C5_0 C 0.3440084513 0.4484298067 0.6598175306 C3 -0.1201610000 2 H4_0 H 0.2833308962 0.2468017039 0.6648699025 H 0.1201610000 0 H6_0 H 0.4168810840 0.6221064019 0.6546847868 H 0.1201610000 0 H5_0 H 0.3081936375 0.5366155854 0.6698223176 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_819 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.0680598579 _cell_length_b 8.2542994022 _cell_length_c 10.5198402803 _cell_angle_alpha 81.3620973617 _cell_angle_beta 74.6171452760 _cell_angle_gamma 87.9365803226 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1322936293 0.1953815982 0.0181283695 S2 -0.0456008000 3 C8_0 C 0.3307501880 0.3102251043 -0.0819841661 C3 0.4517458000 2 C11_0 C 0.2631609156 0.1091632279 0.1287478294 C3 0.0995224000 2 N0_0 N 0.3185069045 0.4282415188 -0.1887788609 N -0.5066723000 2 C9_0 C 0.4920480979 0.2827489295 -0.0292525970 C3 -0.4854364000 2 C1_0 C 0.1697508482 -0.0118912781 0.2471977403 C4 -0.1639421000 3 C10_0 C 0.4519421398 0.1684703710 0.0910380797 C3 -0.1193350000 2 C2_0 C 0.2928634133 0.3987926056 -0.3073907549 C3 0.4659746000 2 H0_0 H 0.3038704584 0.5499262896 -0.1767728452 H 0.3325750000 0 C0_0 C 0.6748824290 0.3611783049 -0.0913912715 C2 0.5043514000 1 H1_0 H 0.1021086952 -0.1143399241 0.2194841240 H 0.0677642000 0 H2_0 H 0.0538526548 0.0442167778 0.3192493073 H 0.0677642000 0 H3_0 H 0.2799651054 -0.0627621292 0.2982420334 H 0.0677642000 0 H8_0 H 0.5599032217 0.1320874943 0.1467304341 H 0.1201610000 0 C3_0 C 0.2550156685 0.5284633784 -0.4038532567 C3 -0.3694294000 2 C7_0 C 0.3080780016 0.2388124087 -0.3416739322 C3 -0.1393062000 2 N2_0 N 0.8268742826 0.4246739616 -0.1433006968 N -0.4826460000 1 N1_0 N 0.2338283439 0.6948411942 -0.3797791340 N 0.6580224000 2 C4_0 C 0.2376935958 0.4962978961 -0.5279441943 C3 -0.0094750000 2 C6_0 C 0.2904339849 0.2095437614 -0.4640760357 C3 -0.1201610000 2 H7_0 H 0.3355822616 0.1378690408 -0.2693747037 H 0.1201610000 0 O0_0 O 0.2592201022 0.7322176003 -0.2728273374 O1 -0.3770620000 2 O1_0 O 0.1904292331 0.8013906582 -0.4647610398 O1 -0.3770620000 2 C5_0 C 0.2564778154 0.3388358327 -0.5588743349 C3 -0.1201610000 2 H4_0 H 0.2093909959 0.5985958098 -0.5983714523 H 0.1201610000 0 H6_0 H 0.3019884081 0.0839090176 -0.4858165845 H 0.1201610000 0 H5_0 H 0.2448794269 0.3162729895 -0.6558659218 H 0.1201610000 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 9.4123220418 _cell_length_b 8.4317799537 _cell_length_c 15.5131627132 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.5692389927 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7787903488 0.4365210660 0.2391231226 S2 -0.0456008000 3 C8_0 C -0.8617988594 0.6051732504 0.1925946084 C3 0.4517458000 2 C11_0 C -0.6406683342 0.5430856834 0.2997552677 C3 0.0995224000 2 N0_0 N -0.9871990444 0.6124685884 0.1351960830 N -0.5066723000 2 C9_0 C -0.7826633591 0.7399523804 0.2238163286 C3 -0.4854364000 2 C1_0 C -0.5294665574 0.4595321599 0.3618069248 C4 -0.1639421000 3 C10_0 C -0.6574500624 0.7021499455 0.2843656735 C3 -0.1193350000 2 C2_0 C -1.0722544104 0.4957365823 0.0932389024 C3 0.4659746000 2 H0_0 H -1.0288485898 0.7240979617 0.1191664960 H 0.3325750000 0 C0_0 C -0.8235782676 0.8955548304 0.1983068000 C2 0.5043514000 1 H1_0 H -0.4915165193 0.3509609928 0.3333013221 H 0.0677642000 0 H2_0 H -0.5723809617 0.4250569337 0.4213433648 H 0.0677642000 0 H3_0 H -0.4374117712 0.5384481517 0.3805940495 H 0.0677642000 0 H8_0 H -0.5843852168 0.7909933625 0.3168379826 H 0.1201610000 0 C3_0 C -1.2045384020 0.5349007823 0.0384729419 C3 -0.3694294000 2 C7_0 C -1.0355858772 0.3333089131 0.0997514184 C3 -0.1393062000 2 N2_0 N -0.8567548365 1.0254659622 0.1774067689 N -0.4826460000 1 N1_0 N -1.2519717855 0.6949603717 0.0221949682 N 0.6580224000 2 C4_0 C -1.2940102100 0.4151002604 -0.0030360148 C3 -0.0094750000 2 C6_0 C -1.1240153862 0.2177908708 0.0572547535 C3 -0.1201610000 2 H7_0 H -0.9356525133 0.2937659823 0.1379371368 H 0.1201610000 0 O0_0 O -1.1752597567 0.8080271133 0.0573466789 O1 -0.3770620000 2 O1_0 O -1.3681325486 0.7209216264 -0.0260664912 O1 -0.3770620000 2 C5_0 C -1.2553124751 0.2575693452 0.0065088828 C3 -0.1201610000 2 H4_0 H -1.3936900414 0.4512545694 -0.0428303796 H 0.1201610000 0 H6_0 H -1.0903414660 0.0943364694 0.0643647413 H 0.1201610000 0 H5_0 H -1.3251003764 0.1653145352 -0.0250501616 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_821 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.1542778380 _cell_length_b 11.7405987631 _cell_length_c 27.0525655373 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.3756983660 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3606600291 -0.1412099788 0.0267203221 S2 -0.0456008000 3 C8_0 C -0.2978250606 -0.1667886547 0.0781535355 C3 0.4517458000 2 C11_0 C -0.3518428737 0.0056788295 0.0324336609 C3 0.0995224000 2 N0_0 N -0.2745741092 -0.2710971737 0.0965468147 N -0.5066723000 2 C9_0 C -0.2707520452 -0.0631592390 0.0990959344 C3 -0.4854364000 2 C1_0 C -0.3988151124 0.0812100818 -0.0030819415 C4 -0.1639421000 3 C10_0 C -0.3014403907 0.0336499971 0.0723412564 C3 -0.1193350000 2 C2_0 C -0.2920007354 -0.3795100666 0.0807352020 C3 0.4659746000 2 H0_0 H -0.2330600820 -0.2714970154 0.1267020701 H 0.3325750000 0 C0_0 C -0.2196465412 -0.0588810714 0.1421700668 C2 0.5043514000 1 H1_0 H -0.3585041120 0.1554360333 -0.0130321592 H 0.0677642000 0 H2_0 H -0.4609098761 0.1129734241 0.0131286463 H 0.0677642000 0 H3_0 H -0.4145960149 0.0370200155 -0.0376062539 H 0.0677642000 0 H8_0 H -0.2847957951 0.1203580435 0.0827439300 H 0.1201610000 0 C3_0 C -0.2469177326 -0.4742028088 0.1025597251 C3 -0.3694294000 2 C7_0 C -0.3517895564 -0.4051027217 0.0424976371 C3 -0.1393062000 2 N2_0 N -0.1784223496 -0.0595723251 0.1785840188 N -0.4826460000 1 N1_0 N -0.1804360777 -0.4596429322 0.1392642470 N 0.6580224000 2 C4_0 C -0.2636169515 -0.5864725432 0.0871391408 C3 -0.0094750000 2 C6_0 C -0.3665387526 -0.5160936809 0.0274688864 C3 -0.1201610000 2 H7_0 H -0.3876352012 -0.3374678660 0.0240301131 H 0.1201610000 0 O0_0 O -0.1301263612 -0.5405527630 0.1488297503 O1 -0.3770620000 2 O1_0 O -0.1738861782 -0.3646518876 0.1612218091 O1 -0.3770620000 2 C5_0 C -0.3232198828 -0.6078353458 0.0500715090 C3 -0.1201610000 2 H4_0 H -0.2268818393 -0.6547815468 0.1046885121 H 0.1201610000 0 H6_0 H -0.4119344254 -0.5320219179 -0.0026960583 H 0.1201610000 0 H5_0 H -0.3357291624 -0.6945780414 0.0378443513 H 0.1201610000 0 O1_1 O -0.4481831605 -0.1827647238 -0.0750643390 O1 -0.3770620000 2 N1_1 N -0.4715286002 -0.2724994257 -0.0960290022 N 0.6580224000 2 O0_1 O -0.4510200942 -0.3691992243 -0.0787347311 O1 -0.3770620000 2 C3_1 C -0.5222201555 -0.2653336275 -0.1402331325 C3 -0.3694294000 2 C2_1 C -0.5483459012 -0.3638063211 -0.1679186418 C3 0.4659746000 2 C4_1 C -0.5451215536 -0.1550882610 -0.1559162493 C3 -0.0094750000 2 N0_1 N -0.5274095488 -0.4707549752 -0.1516292354 N -0.5066723000 2 C7_1 C -0.5949740468 -0.3434282952 -0.2120180261 C3 -0.1393062000 2 C5_1 C -0.5927958202 -0.1390476109 -0.1984821530 C3 -0.1201610000 2 H4_1 H -0.5235381545 -0.0837736847 -0.1334939114 H 0.1201610000 0 C8_1 C -0.5454163795 -0.5761534609 -0.1706045141 C3 0.4517458000 2 H0_1 H -0.4898018386 -0.4677072311 -0.1199258723 H 0.3325750000 0 C6_1 C -0.6165143396 -0.2341973534 -0.2268318626 C3 -0.1201610000 2 H7_1 H -0.6129153189 -0.4131256265 -0.2363940596 H 0.1201610000 0 H5_1 H -0.6109249298 -0.0536864003 -0.2102423259 H 0.1201610000 0 S0_1 S -0.6166078922 -0.6065938828 -0.2182129166 S2 -0.0456008000 3 C9_1 C -0.5096713747 -0.6777583567 -0.1519309220 C3 -0.4854364000 2 H6_1 H -0.6506871193 -0.2224012798 -0.2616753408 H 0.1201610000 0 C11_1 C -0.5992871214 -0.7522749308 -0.2138983299 C3 0.0995224000 2 C0_1 C -0.4486087834 -0.6796974827 -0.1129919062 C2 0.5043514000 1 C10_1 C -0.5411549976 -0.7767935827 -0.1770024347 C3 -0.1193350000 2 C1_1 C -0.6451594501 -0.8290694297 -0.2493502986 C4 -0.1639421000 3 N2_1 N -0.3979526502 -0.6800914965 -0.0805484745 N -0.4826460000 1 H8_1 H -0.5184454174 -0.8621922695 -0.1681175737 H 0.1201610000 0 H1_1 H -0.6598877198 -0.7850715093 -0.2840927948 H 0.0677642000 0 H2_1 H -0.7078187983 -0.8614292538 -0.2340137346 H 0.0677642000 0 H3_1 H -0.6034220347 -0.9022201010 -0.2589779508 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_822 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8810126747 _cell_length_b 8.1414404806 _cell_length_c 21.7888366206 _cell_angle_alpha 91.8822405183 _cell_angle_beta 97.9711908550 _cell_angle_gamma 62.0826983761 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5617416022 0.7353884999 0.6021111422 S2 -0.0456008000 3 C8_0 C 0.6978033819 0.4963808385 0.6040187385 C3 0.4517458000 2 C11_0 C 0.4982330624 0.7358501250 0.6754755006 C3 0.0995224000 2 N0_0 N 0.8046679419 0.3898541144 0.5598514398 N -0.5066723000 2 C9_0 C 0.6913242136 0.4203866353 0.6600554662 C3 -0.4854364000 2 C1_0 C 0.3712078429 0.9144056123 0.7030974314 C4 -0.1639421000 3 C10_0 C 0.5773872672 0.5587536836 0.7000760971 C3 -0.1193350000 2 C2_0 C 0.8102109050 0.4302621770 0.4998631825 C3 0.4659746000 2 H0_0 H 0.9070241895 0.2542619741 0.5730585252 H 0.3325750000 0 C0_0 C 0.7790187599 0.2273533650 0.6724337219 C2 0.5043514000 1 H1_0 H 0.2373044347 0.9976453229 0.6714929416 H 0.0677642000 0 H2_0 H 0.4455915346 0.9993712560 0.7147112605 H 0.0677642000 0 H3_0 H 0.3305744864 0.8835151514 0.7457854026 H 0.0677642000 0 H8_0 H 0.5499132155 0.5266087897 0.7445966517 H 0.1201610000 0 C3_0 C 0.9547132815 0.2956925075 0.4658143056 C3 -0.3694294000 2 C7_0 C 0.6775482855 0.6009054490 0.4684321149 C3 -0.1393062000 2 N2_0 N 0.8502794234 0.0661245663 0.6816392623 N -0.4826460000 1 N1_0 N 1.1081080299 0.1237890763 0.4938482813 N 0.6580224000 2 C4_0 C 0.9545303791 0.3290899284 0.4029218794 C3 -0.0094750000 2 C6_0 C 0.6845756195 0.6335774242 0.4070679847 C3 -0.1201610000 2 H7_0 H 0.5636926589 0.7082226387 0.4915627683 H 0.1201610000 0 O0_0 O 1.1057005952 0.0788727877 0.5489172938 O1 -0.3770620000 2 O1_0 O 1.2418526179 0.0227439103 0.4642203800 O1 -0.3770620000 2 C5_0 C 0.8207548882 0.4967971618 0.3734439303 C3 -0.1201610000 2 H4_0 H 1.0607167281 0.2185273334 0.3783613943 H 0.1201610000 0 H6_0 H 0.5784653262 0.7672935528 0.3848347979 H 0.1201610000 0 H5_0 H 0.8198887308 0.5205012722 0.3244566362 H 0.1201610000 0 H3_1 H 1.0100344714 0.4197183737 0.7638892282 H 0.0677642000 0 C1_1 C 1.0841524584 0.3059777325 0.7991514576 C4 -0.1639421000 3 C11_1 C 0.9854638544 0.3610721552 0.8557054163 C3 0.0995224000 2 H1_1 H 1.2368434021 0.2756146680 0.8091118619 H 0.0677642000 0 H2_1 H 1.0800823213 0.1819260797 0.7790978194 H 0.0677642000 0 S0_1 S 1.0878896645 0.2210730399 0.9230174611 S2 -0.0456008000 3 C10_1 C 0.8144305471 0.5130305049 0.8639014698 C3 -0.1193350000 2 C8_1 C 0.9003568284 0.3651934122 0.9629369024 C3 0.4517458000 2 C9_1 C 0.7634920052 0.5182189964 0.9245747011 C3 -0.4854364000 2 H8_1 H 0.7265504186 0.6208021441 0.8281261680 H 0.1201610000 0 N0_1 N 0.8814516925 0.3432511341 1.0232015747 N -0.5066723000 2 C0_1 C 0.5980566075 0.6619954132 0.9455424254 C2 0.5043514000 1 C2_1 C 0.9983313116 0.2107649889 1.0684807818 C3 0.4659746000 2 H0_1 H 0.7599341880 0.4460821930 1.0397306567 H 0.3325750000 0 N2_1 N 0.4617371481 0.7804686247 0.9640548551 N -0.4826460000 1 C3_1 C 0.9454710018 0.2255120690 1.1296988162 C3 -0.3694294000 2 C7_1 C 1.1745391403 0.0560591178 1.0584692266 C3 -0.1393062000 2 N1_1 N 0.7718768799 0.3759036425 1.1465248260 N 0.6580224000 2 C4_1 C 1.0672272623 0.0931950861 1.1770667861 C3 -0.0094750000 2 C6_1 C 1.2925765673 -0.0724819736 1.1057068973 C3 -0.1201610000 2 H7_1 H 1.2231344165 0.0325304171 1.0131699158 H 0.1201610000 0 O0_1 O 0.6657220884 0.5086138803 1.1075160305 O1 -0.3770620000 2 O1_1 O 0.7284046651 0.3760998378 1.1995857066 O1 -0.3770620000 2 C5_1 C 1.2403276298 -0.0544620222 1.1655840496 C3 -0.1201610000 2 H4_1 H 1.0231279051 0.1107421416 1.2230043125 H 0.1201610000 0 H6_1 H 1.4265926371 -0.1900584371 1.0955476689 H 0.1201610000 0 H5_1 H 1.3336952697 -0.1564886910 1.2025220578 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_823 _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 22.9974393511 _cell_length_b 3.9875165233 _cell_length_c 13.1864193080 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5236486470 0.4467249430 0.4143406145 S2 -0.0456008000 3 C8_0 C 0.5699945543 0.2660172035 0.3267527850 C3 0.4517458000 2 C11_0 C 0.4652139533 0.4525726516 0.3303310960 C3 0.0995224000 2 N0_0 N 0.6268231947 0.1740691525 0.3406505952 N -0.5066723000 2 C9_0 C 0.5402352191 0.2083666140 0.2354751601 C3 -0.4854364000 2 C1_0 C 0.4082132721 0.5920463655 0.3630764352 C4 -0.1639421000 3 C10_0 C 0.4810405188 0.3162604891 0.2392160036 C3 -0.1193350000 2 C2_0 C 0.6661204408 0.2375848145 0.4163226900 C3 0.4659746000 2 H0_0 H 0.6460253023 0.0378740255 0.2824140158 H 0.3325750000 0 C0_0 C 0.5674238895 0.0579897035 0.1511504658 C2 0.5043514000 1 H1_0 H 0.3779820114 0.5962891873 0.2988839805 H 0.0677642000 0 H2_0 H 0.4126034638 0.8486452857 0.3920994854 H 0.0677642000 0 H3_0 H 0.3888454663 0.4408596187 0.4240506944 H 0.0677642000 0 H8_0 H 0.4512847423 0.2917199807 0.1755091902 H 0.1201610000 0 C3_0 C 0.7252881875 0.1278274682 0.4057847763 C3 -0.3694294000 2 C7_0 C 0.6520816047 0.4122918165 0.5062486728 C3 -0.1393062000 2 N2_0 N 0.5913191015 -0.0703282283 0.0829345754 N -0.4826460000 1 N1_0 N 0.7451916785 -0.0555735467 0.3191267982 N 0.6580224000 2 C4_0 C 0.7666260614 0.1937745354 0.4816505975 C3 -0.0094750000 2 C6_0 C 0.6936028523 0.4763055445 0.5799439434 C3 -0.1201610000 2 H7_0 H 0.6079636209 0.5030933355 0.5174563998 H 0.1201610000 0 O0_0 O 0.7977987231 -0.1236842075 0.3105674844 O1 -0.3770620000 2 O1_0 O 0.7086095354 -0.1486669476 0.2525551904 O1 -0.3770620000 2 C5_0 C 0.7512569981 0.3678131708 0.5680300407 C3 -0.1201610000 2 H4_0 H 0.8106694146 0.1010605516 0.4711559694 H 0.1201610000 0 H6_0 H 0.6817798734 0.6166279982 0.6479037565 H 0.1201610000 0 H5_0 H 0.7834273284 0.4228523408 0.6260060614 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_824 _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 43.2449159041 _cell_length_b 29.4410639613 _cell_length_c 3.8959075579 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4335123092 -0.6564015380 1.0209323758 S2 -0.0456008000 3 C8_0 C -0.4242294630 -0.7133020264 0.9996667703 C3 0.4517458000 2 C11_0 C -0.4697899431 -0.6646748825 0.8407029452 C3 0.0995224000 2 N0_0 N -0.3971111214 -0.7332951005 1.1022018924 N -0.5066723000 2 C9_0 C -0.4486837546 -0.7378165346 0.8505710428 C3 -0.4854364000 2 C1_0 C -0.4912185811 -0.6255639045 0.7906243770 C4 -0.1639421000 3 C10_0 C -0.4743534739 -0.7094889421 0.7633271318 C3 -0.1193350000 2 C2_0 C -0.3715891212 -0.7161238813 1.2658214078 C3 0.4659746000 2 H0_0 H -0.3944698422 -0.7676325947 1.0500382286 H 0.3325750000 0 C0_0 C -0.4474055856 -0.7850075540 0.7921914539 C2 0.5043514000 1 H1_0 H -0.4803356339 -0.5984145825 0.6393164011 H 0.0677642000 0 H2_0 H -0.4982135932 -0.6108367812 1.0381038761 H 0.0677642000 0 H3_0 H -0.5121983531 -0.6371735764 0.6588170836 H 0.0677642000 0 H8_0 H -0.4954150545 -0.7222631806 0.6456685473 H 0.1201610000 0 C3_0 C -0.3454711511 -0.7448342558 1.3339418841 C3 -0.3694294000 2 C7_0 C -0.3692318186 -0.6704388535 1.3738654281 C3 -0.1393062000 2 N2_0 N -0.4461889598 -0.8242793678 0.7443822427 N -0.4826460000 1 N1_0 N -0.3440468348 -0.7912155349 1.2252047768 N 0.6580224000 2 C4_0 C -0.3192743175 -0.7278305774 1.5059068558 C3 -0.0094750000 2 C6_0 C -0.3432363563 -0.6544360539 1.5414744920 C3 -0.1201610000 2 H7_0 H -0.3879573690 -0.6466067875 1.3276232288 H 0.1201610000 0 O0_0 O -0.3673647521 -0.8089833309 1.0788286442 O1 -0.3770620000 2 O1_0 O -0.3198587597 -0.8133778848 1.2724823365 O1 -0.3770620000 2 C5_0 C -0.3180466719 -0.6831266001 1.6108111876 C3 -0.1201610000 2 H4_0 H -0.3003307698 -0.7513241023 1.5531464078 H 0.1201610000 0 H6_0 H -0.3423408493 -0.6190462477 1.6218415272 H 0.1201610000 0 H5_0 H -0.2981065037 -0.6699936439 1.7489675595 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 39.9910163973 _cell_length_b 8.1627886134 _cell_length_c 14.5644717391 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.0979624317 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1679736753 0.2248897089 -0.1890331356 S2 -0.0456008000 3 C8_0 C -0.1581767197 0.0227767126 -0.2094382850 C3 0.4517458000 2 C11_0 C -0.2085329718 0.1770375735 -0.1647964732 C3 0.0995224000 2 N0_0 N -0.1285558321 -0.0375528802 -0.2346874987 N -0.5066723000 2 C9_0 C -0.1858633063 -0.0781169306 -0.1975962557 C3 -0.4854364000 2 C1_0 C -0.2318917004 0.3058767409 -0.1369157254 C4 -0.1639421000 3 C10_0 C -0.2140985404 0.0121138904 -0.1726910480 C3 -0.1193350000 2 C2_0 C -0.1007424067 0.0375622077 -0.2624793032 C3 0.4659746000 2 H0_0 H -0.1272765256 -0.1634432380 -0.2434854064 H 0.3325750000 0 C0_0 C -0.1859179913 -0.2491896158 -0.2092678848 C2 0.5043514000 1 H1_0 H -0.2578568833 0.2603888200 -0.1466341814 H 0.0677642000 0 H2_0 H -0.2302596657 0.4186720511 -0.1770711899 H 0.0677642000 0 H3_0 H -0.2260378855 0.3395450824 -0.0638382241 H 0.0677642000 0 H8_0 H -0.2379343198 -0.0456780051 -0.1626936169 H 0.1201610000 0 C3_0 C -0.0743880404 -0.0590484951 -0.2950448045 C3 -0.3694294000 2 C7_0 C -0.0962632676 0.2094537446 -0.2621781304 C3 -0.1393062000 2 N2_0 N -0.1864284037 -0.3918790826 -0.2182046385 N -0.4826460000 1 N1_0 N -0.0759518481 -0.2341317223 -0.3020946784 N 0.6580224000 2 C4_0 C -0.0455626889 0.0164596379 -0.3231605010 C3 -0.0094750000 2 C6_0 C -0.0676952642 0.2810269517 -0.2904627379 C3 -0.1201610000 2 H7_0 H -0.1156374595 0.2891798018 -0.2399363033 H 0.1201610000 0 O0_0 O -0.1011234755 -0.3098359028 -0.2770027891 O1 -0.3770620000 2 O1_0 O -0.0524055577 -0.3100921448 -0.3327324893 O1 -0.3770620000 2 C5_0 C -0.0419208369 0.1843967661 -0.3205616421 C3 -0.1201610000 2 H4_0 H -0.0264155361 -0.0611764666 -0.3480459332 H 0.1201610000 0 H6_0 H -0.0656600109 0.4142616490 -0.2902034888 H 0.1201610000 0 H5_0 H -0.0194084019 0.2394562919 -0.3431902358 H 0.1201610000 0 H0_1 H -0.1107034973 0.3682118838 -0.0008255709 H 0.3325750000 0 N0_1 N -0.1122557661 0.4951170191 -0.0019285071 N -0.5066723000 2 C2_1 C -0.0842272370 0.5630720482 -0.0328120721 C3 0.4659746000 2 C8_1 C -0.1412993149 0.5623300973 0.0231219859 C3 0.4517458000 2 C3_1 C -0.0577343015 0.4592290613 -0.0582683189 C3 -0.3694294000 2 C7_1 C -0.0794197409 0.7338602215 -0.0405187785 C3 -0.1393062000 2 S0_1 S -0.1523113808 0.7671461457 0.0231433764 S2 -0.0456008000 3 C9_1 C -0.1673001098 0.4658864680 0.0519046526 C3 -0.4854364000 2 N1_1 N -0.0587593184 0.2841946573 -0.0516922350 N 0.6580224000 2 C4_1 C -0.0290740304 0.5271915115 -0.0916352998 C3 -0.0094750000 2 C6_1 C -0.0507949668 0.7980414935 -0.0725379121 C3 -0.1201610000 2 H7_1 H -0.0981178967 0.8187554322 -0.0194591582 H 0.1201610000 0 C11_1 C -0.1917300746 0.7256077047 0.0584695798 C3 0.0995224000 2 C0_1 C -0.1649271160 0.2944409846 0.0598176567 C2 0.5043514000 1 C10_1 C -0.1956485277 0.5610734155 0.0709921099 C3 -0.1193350000 2 O0_1 O -0.0340428005 0.2026069188 -0.0708043255 O1 -0.3770620000 2 O1_1 O -0.0848074542 0.2145879829 -0.0273498758 O1 -0.3770620000 2 C5_1 C -0.0255381760 0.6945326148 -0.0994690787 C3 -0.1201610000 2 H4_1 H -0.0097824710 0.4439133675 -0.1106065462 H 0.1201610000 0 H6_1 H -0.0479616040 0.9307859371 -0.0755536545 H 0.1201610000 0 C1_1 C -0.2157912401 0.8600199215 0.0735757266 C4 -0.1639421000 3 N2_1 N -0.1623059956 0.1516942148 0.0652863552 N -0.4826460000 1 H8_1 H -0.2180032723 0.5070508350 0.0947749298 H 0.1201610000 0 H5_1 H -0.0030825374 0.7433340309 -0.1255197668 H 0.1201610000 0 H1_1 H -0.2202075431 0.9404249979 0.0130203436 H 0.0677642000 0 H2_1 H -0.2399458922 0.8075605707 0.0880694173 H 0.0677642000 0 H3_1 H -0.2063614271 0.9385589872 0.1318401977 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_826 _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 8.3479270459 _cell_length_b 6.5395359111 _cell_length_c 22.2843653628 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2909948087 1.2500000000 0.5842907179 S2 -0.0456008000 3 C8_0 C -0.1182956565 1.2500000000 0.5418714472 C3 0.4517458000 2 C11_0 C -0.1860088127 1.2500000000 0.6516857025 C3 0.0995224000 2 N0_0 N -0.1052753422 1.2500000000 0.4806180483 N -0.5066723000 2 C9_0 C 0.0168208356 1.2500000000 0.5795715746 C3 -0.4854364000 2 C1_0 C -0.2739812600 1.2500000000 0.7099919942 C4 -0.1639421000 3 C10_0 C -0.0243758781 1.2500000000 0.6417399743 C3 -0.1193350000 2 C2_0 C -0.2176900328 1.2500000000 0.4357852343 C3 0.4659746000 2 H0_0 H 0.0099203782 1.2500000000 0.4630180971 H 0.3325750000 0 C0_0 C 0.1734559143 1.2500000000 0.5562711518 C2 0.5043514000 1 H1_0 H -0.3505894910 1.3860476526 0.7147450493 H 0.0677642000 0 H2_0 H -0.1874702470 1.2500000000 0.7470927956 H 0.0677642000 0 H8_0 H 0.0643379399 1.2500000000 0.6774702111 H 0.1201610000 0 C3_0 C -0.1679100544 1.2500000000 0.3740676676 C3 -0.3694294000 2 C7_0 C -0.3838413839 1.2500000000 0.4470452949 C3 -0.1393062000 2 N2_0 N 0.3013775021 1.2500000000 0.5346705534 N -0.4826460000 1 N1_0 N -0.0028407254 1.2500000000 0.3565148368 N 0.6580224000 2 C4_0 C -0.2821928243 1.2500000000 0.3275682751 C3 -0.0094750000 2 C6_0 C -0.4939280119 1.2500000000 0.4007845998 C3 -0.1201610000 2 H7_0 H -0.4303547396 1.2500000000 0.4925820222 H 0.1201610000 0 O0_0 O 0.0329977480 1.2500000000 0.3021816447 O1 -0.3770620000 2 O1_0 O 0.1049363179 1.2500000000 0.3966234235 O1 -0.3770620000 2 C5_0 C -0.4438964074 1.2500000000 0.3405376306 C3 -0.1201610000 2 H4_0 H -0.2402540593 1.2500000000 0.2813978135 H 0.1201610000 0 H6_0 H -0.6210964685 1.2500000000 0.4115590582 H 0.1201610000 0 H5_0 H -0.5308280457 1.2500000000 0.3041400699 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_827 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.8067993354 _cell_length_b 16.4529263911 _cell_length_c 17.3472220504 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.6801812943 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0738044155 0.1594380005 -0.1516776610 S2 -0.0456008000 3 C8_0 C 0.0778677924 0.2628934208 -0.1702545458 C3 0.4517458000 2 C11_0 C 0.1575725779 0.1709712646 -0.0736788250 C3 0.0995224000 2 N0_0 N 0.0254555681 0.3025605473 -0.2265119513 N -0.5066723000 2 C9_0 C 0.1426157101 0.3044803222 -0.1171068844 C3 -0.4854364000 2 C1_0 C 0.1888051613 0.1000947020 -0.0273728272 C4 -0.1639421000 3 C10_0 C 0.1866667335 0.2510733152 -0.0629720041 C3 -0.1193350000 2 C2_0 C -0.0391419724 0.2758816235 -0.2841395033 C3 0.4659746000 2 H0_0 H 0.0343951691 0.3655770705 -0.2275696297 H 0.3325750000 0 C0_0 C 0.1588124875 0.3896638137 -0.1176680293 C2 0.5043514000 1 H1_0 H 0.0796161470 0.0649045736 0.0015316954 H 0.0677642000 0 H2_0 H 0.2365428239 0.1226067867 0.0199349362 H 0.0677642000 0 H3_0 H 0.2760873514 0.0580947741 -0.0667991847 H 0.0677642000 0 H8_0 H 0.2392705775 0.2712219114 -0.0173958438 H 0.1201610000 0 C3_0 C -0.0945270321 0.3338432476 -0.3311394692 C3 -0.3694294000 2 C7_0 C -0.0553092591 0.1928403320 -0.3010118600 C3 -0.1393062000 2 N2_0 N 0.1695564321 0.4606635324 -0.1179713708 N -0.4826460000 1 N1_0 N -0.0807018425 0.4199416620 -0.3221477137 N 0.6580224000 2 C4_0 C -0.1653226512 0.3080066047 -0.3890993572 C3 -0.0094750000 2 C6_0 C -0.1223650913 0.1686778306 -0.3596851700 C3 -0.1201610000 2 H7_0 H -0.0130721945 0.1460942947 -0.2683426239 H 0.1201610000 0 O0_0 O -0.0128882584 0.4471749146 -0.2729498868 O1 -0.3770620000 2 O1_0 O -0.1354406301 0.4668638969 -0.3633972605 O1 -0.3770620000 2 C5_0 C -0.1791737011 0.2263359063 -0.4037459263 C3 -0.1201610000 2 H4_0 H -0.2083179340 0.3544667870 -0.4216853058 H 0.1201610000 0 H6_0 H -0.1314943325 0.1037968859 -0.3706581825 H 0.1201610000 0 H5_0 H -0.2334260872 0.2070920061 -0.4491260368 H 0.1201610000 0 H4_1 H -0.3460046040 0.1794385289 -0.0578213206 H 0.1201610000 0 C4_1 C -0.3713847617 0.1331927647 -0.0968097974 C3 -0.0094750000 2 C3_1 C -0.4258040723 0.1593245169 -0.1606414955 C3 -0.3694294000 2 C5_1 C -0.3520372464 0.0514963675 -0.0845107885 C3 -0.1201610000 2 N1_1 N -0.4391553506 0.2454783370 -0.1694214672 N 0.6580224000 2 C2_1 C -0.4651586697 0.1016234580 -0.2134870752 C3 0.4659746000 2 C6_1 C -0.3879228685 -0.0058627405 -0.1362970393 C3 -0.1201610000 2 H5_1 H -0.3095903586 0.0319172047 -0.0349769357 H 0.1201610000 0 O0_1 O -0.4855807974 0.2732020502 -0.2264107007 O1 -0.3770620000 2 O1_1 O -0.4040765841 0.2920190397 -0.1207543926 O1 -0.3770620000 2 N0_1 N -0.5206725309 0.1286238523 -0.2743201209 N -0.5066723000 2 C7_1 C -0.4437640576 0.0185889763 -0.1988716652 C3 -0.1393062000 2 H6_1 H -0.3730635044 -0.0706732802 -0.1274809569 H 0.1201610000 0 C8_1 C -0.5796407419 0.0893598586 -0.3283764258 C3 0.4517458000 2 H0_1 H -0.5234172461 0.1917634798 -0.2752468787 H 0.3325750000 0 H7_1 H -0.4689149250 -0.0276072446 -0.2379839384 H 0.1201610000 0 S0_1 S -0.5970502815 -0.0141114587 -0.3401448711 S2 -0.0456008000 3 C9_1 C -0.6392308674 0.1318675119 -0.3830774720 C3 -0.4854364000 2 C11_1 C -0.6867238306 -0.0016003651 -0.4156509523 C3 0.0995224000 2 C0_1 C -0.6363098029 0.2171787923 -0.3889184901 C2 0.5043514000 1 C10_1 C -0.7002762663 0.0789010328 -0.4315400703 C3 -0.1193350000 2 C1_1 C -0.7357939816 -0.0724631890 -0.4556690545 C4 -0.1639421000 3 N2_1 N -0.6327098280 0.2882689038 -0.3939353695 N -0.4826460000 1 H8_1 H -0.7522023368 0.0996777059 -0.4771445628 H 0.1201610000 0 H1_1 H -0.7994462298 -0.0501965889 -0.4965987584 H 0.0677642000 0 H2_1 H -0.6313576952 -0.1078109246 -0.4911191778 H 0.0677642000 0 H3_1 H -0.8140874007 -0.1141633168 -0.4113621272 H 0.0677642000 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 21.3796399756 _cell_length_b 8.1514651589 _cell_length_c 14.1771578628 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.7169446560 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3786447050 0.0857373367 0.2592067738 S2 -0.0456008000 3 C8_0 C -0.3578174262 -0.1186949072 0.2391430569 C3 0.4517458000 2 C11_0 C -0.4547807703 0.0401713557 0.3387404996 C3 0.0995224000 2 N0_0 N -0.2999581912 -0.1810389861 0.1822704989 N -0.5066723000 2 C9_0 C -0.4096309150 -0.2187772833 0.2908519135 C3 -0.4854364000 2 C1_0 C -0.5006268058 0.1724945801 0.3873393638 C4 -0.1639421000 3 C10_0 C -0.4638382206 -0.1257346948 0.3472455386 C3 -0.1193350000 2 C2_0 C -0.2458944659 -0.1069540374 0.1220254386 C3 0.4659746000 2 H0_0 H -0.2953871955 -0.3077568014 0.1797013570 H 0.3325750000 0 C0_0 C -0.4081690013 -0.3911527750 0.2839197908 C2 0.5043514000 1 H1_0 H -0.5162818550 0.2475134849 0.3336332019 H 0.0677642000 0 H2_0 H -0.4780112492 0.2568954161 0.4285678052 H 0.0677642000 0 H3_0 H -0.5438451185 0.1168830755 0.4379933539 H 0.0677642000 0 H8_0 H -0.5083897711 -0.1811559950 0.3925554017 H 0.1201610000 0 C3_0 C -0.1939431111 -0.2050050430 0.0622335824 C3 -0.3694294000 2 C7_0 C -0.2383643104 0.0651458388 0.1123135247 C3 -0.1393062000 2 N2_0 N -0.4066454315 -0.5342288220 0.2757524262 N -0.4826460000 1 N1_0 N -0.1943666794 -0.3805365869 0.0644997377 N 0.6580224000 2 C4_0 C -0.1399108391 -0.1307577686 -0.0042155895 C3 -0.0094750000 2 C6_0 C -0.1845672109 0.1353987910 0.0468058788 C3 -0.1201610000 2 H7_0 H -0.2756348998 0.1462254441 0.1561900720 H 0.1201610000 0 O0_0 O -0.2413193770 -0.4552984165 0.1235295314 O1 -0.3770620000 2 O1_0 O -0.1481760547 -0.4575471534 0.0083476121 O1 -0.3770620000 2 C5_0 C -0.1349941858 0.0373717125 -0.0128015028 C3 -0.1201610000 2 H4_0 H -0.1030082443 -0.2114123247 -0.0492945697 H 0.1201610000 0 H6_0 H -0.1812823426 0.2687327249 0.0416241641 H 0.1201610000 0 H5_0 H -0.0936432713 0.0927462021 -0.0660795025 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 40.8460584977 _cell_length_b 3.8554976995 _cell_length_c 15.0059536340 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.5554264887 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5872910269 0.1806124795 -0.6364620610 S2 -0.0456008000 3 C8_0 C -0.5971184528 0.3017135502 -0.7419311346 C3 0.4517458000 2 C11_0 C -0.5469311133 0.3209794661 -0.6556748700 C3 0.0995224000 2 N0_0 N -0.6265228463 0.2576894480 -0.7786697699 N -0.5066723000 2 C9_0 C -0.5697845569 0.4522021184 -0.7897339771 C3 -0.4854364000 2 C1_0 C -0.5233944266 0.2887905479 -0.5850704265 C4 -0.1639421000 3 C10_0 C -0.5415055248 0.4585470069 -0.7395665758 C3 -0.1193350000 2 C2_0 C -0.6557202108 0.1159824949 -0.7453971662 C3 0.4659746000 2 H0_0 H -0.6275082003 0.3330230548 -0.8448028306 H 0.3325750000 0 C0_0 C -0.5712180452 0.5882748878 -0.8763227020 C2 0.5043514000 1 H1_0 H -0.5001079480 0.4148644065 -0.6076160846 H 0.0677642000 0 H2_0 H -0.5183258890 0.0166716011 -0.5694502246 H 0.0677642000 0 H3_0 H -0.5332458762 0.4128413319 -0.5227953875 H 0.0677642000 0 H8_0 H -0.5180504930 0.5671786755 -0.7649564154 H 0.1201610000 0 C3_0 C -0.6822183321 0.0779679050 -0.8021659765 C3 -0.3694294000 2 C7_0 C -0.6615799744 0.0017218930 -0.6561685574 C3 -0.1393062000 2 N2_0 N -0.5731164599 0.7058684394 -0.9477669782 N -0.4826460000 1 N1_0 N -0.6801262206 0.1933006395 -0.8932623228 N 0.6580224000 2 C4_0 C -0.7121500515 -0.0718561391 -0.7694527969 C3 -0.0094750000 2 C6_0 C -0.6911817886 -0.1473447644 -0.6256558379 C3 -0.1201610000 2 H7_0 H -0.6430136887 0.0352355760 -0.6087549244 H 0.1201610000 0 O0_0 O -0.7038576557 0.1427856878 -0.9393224599 O1 -0.3770620000 2 O1_0 O -0.6544330487 0.3475666010 -0.9253578873 O1 -0.3770620000 2 C5_0 C -0.7167158170 -0.1871854520 -0.6823212154 C3 -0.1201610000 2 H4_0 H -0.7315568284 -0.0906686000 -0.8148375604 H 0.1201610000 0 H6_0 H -0.6944841417 -0.2322908259 -0.5563162577 H 0.1201610000 0 H5_0 H -0.7399041412 -0.3064775102 -0.6585883234 H 0.1201610000 0 H4_1 H -0.7593188475 0.2125293247 -0.5538155512 H 0.1201610000 0 C4_1 C -0.7802702706 0.1045028139 -0.5141722533 C3 -0.0094750000 2 C3_1 C -0.8103585883 0.0810386604 -0.5534079919 C3 -0.3694294000 2 C5_1 C -0.7775432598 -0.0054422630 -0.4275796057 C3 -0.1201610000 2 N1_1 N -0.8108588561 0.2054112534 -0.6433733368 N 0.6580224000 2 C2_1 C -0.8390377638 -0.0548481237 -0.5038419747 C3 0.4659746000 2 C6_1 C -0.8052096472 -0.1431171535 -0.3786306122 C3 -0.1201610000 2 H5_1 H -0.7540732030 0.0180523406 -0.3984517794 H 0.1201610000 0 O0_1 O -0.8369507993 0.1778251775 -0.6835683626 O1 -0.3770620000 2 O1_1 O -0.7855854058 0.3391782160 -0.6808470059 O1 -0.3770620000 2 N0_1 N -0.8684276276 -0.0679748091 -0.5422707069 N -0.5066723000 2 C7_1 C -0.8351154085 -0.1669086942 -0.4156727044 C3 -0.1393062000 2 H6_1 H -0.8035459277 -0.2302767870 -0.3101478877 H 0.1201610000 0 C8_1 C -0.8996172629 -0.1456449646 -0.5075708901 C3 0.4517458000 2 H0_1 H -0.8658674764 0.0179941500 -0.6079996664 H 0.3325750000 0 H7_1 H -0.8557660140 -0.2754002603 -0.3749209784 H 0.1201610000 0 S0_1 S -0.9109923364 -0.3071560434 -0.4022753268 S2 -0.0456008000 3 C9_1 C -0.9274110720 -0.0953975843 -0.5555046784 C3 -0.4854364000 2 C11_1 C -0.9524752158 -0.3070121432 -0.4207442321 C3 0.0995224000 2 C0_1 C -0.9261082340 0.0524446422 -0.6415338391 C2 0.5043514000 1 C10_1 C -0.9570992325 -0.1903413462 -0.5049648172 C3 -0.1193350000 2 C1_1 C -0.9776391799 -0.4163251773 -0.3489017218 C4 -0.1639421000 3 N2_1 N -0.9252312900 0.1830549628 -0.7122042979 N -0.4826460000 1 H8_1 H -0.9811119749 -0.1698393707 -0.5310953214 H 0.1201610000 0 H1_1 H -0.9753120346 -0.6921662056 -0.3324581515 H 0.0677642000 0 H2_1 H -1.0023658133 -0.3699787211 -0.3702701089 H 0.0677642000 0 H3_1 H -0.9750595662 -0.2721267343 -0.2866994810 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_830 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5111995340 _cell_length_b 8.8029801648 _cell_length_c 27.0756338427 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.1382602813 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0871880187 0.5841547703 0.5826618660 S2 -0.0456008000 3 C8_0 C 0.1240626653 0.3955988760 0.5749782108 C3 0.4517458000 2 C11_0 C 0.2541665171 0.6355903009 0.6054359603 C3 0.0995224000 2 N0_0 N 0.0362329012 0.2769817259 0.5605145418 N -0.5066723000 2 C9_0 C 0.2625976953 0.3762933174 0.5883510974 C3 -0.4854364000 2 C1_0 C 0.2935861768 0.7946784541 0.6214851917 C4 -0.1639421000 3 C10_0 C 0.3345038025 0.5131049433 0.6059470893 C3 -0.1193350000 2 C2_0 C -0.0998585444 0.2707650959 0.5459240082 C3 0.4659746000 2 H0_0 H 0.0770940071 0.1693472910 0.5617741873 H 0.3325750000 0 C0_0 C 0.3237295173 0.2357285118 0.5854183301 C2 0.5043514000 1 H1_0 H 0.2817851471 0.8707312711 0.5883414044 H 0.0677642000 0 H2_0 H 0.3989483678 0.7966121095 0.6443505173 H 0.0677642000 0 H3_0 H 0.2345689501 0.8419139796 0.6451859708 H 0.0677642000 0 H8_0 H 0.4427520239 0.5169169227 0.6201017290 H 0.1201610000 0 C3_0 C -0.1673300090 0.1269521155 0.5360008709 C3 -0.3694294000 2 C7_0 C -0.1810338385 0.4016732909 0.5396432291 C3 -0.1393062000 2 N2_0 N 0.3748328674 0.1194397677 0.5822715821 N -0.4826460000 1 N1_0 N -0.0977899210 -0.0152448987 0.5413117330 N 0.6580224000 2 C4_0 C -0.3070646645 0.1193700166 0.5210059644 C3 -0.0094750000 2 C6_0 C -0.3184753999 0.3910619257 0.5251713879 C3 -0.1201610000 2 H7_0 H -0.1358429144 0.5138785836 0.5452104576 H 0.1201610000 0 O0_0 O 0.0285304930 -0.0155355746 0.5559753494 O1 -0.3770620000 2 O1_0 O -0.1620715620 -0.1359640612 0.5318321415 O1 -0.3770620000 2 C5_0 C -0.3829764709 0.2497210706 0.5158381004 C3 -0.1201610000 2 H4_0 H -0.3524224459 0.0075900481 0.5135601333 H 0.1201610000 0 H6_0 H -0.3762940768 0.4956221328 0.5210129296 H 0.1201610000 0 H5_0 H -0.4910826261 0.2418124659 0.5051954439 H 0.1201610000 0 H3_1 H -0.2194292324 0.6886362751 0.6028060568 H 0.0677642000 0 C1_1 C -0.2771144229 0.7341199674 0.6273034543 C4 -0.1639421000 3 C11_1 C -0.2384088414 0.8934392500 0.6434286159 C3 0.0995224000 2 H1_1 H -0.3830531544 0.7313912546 0.6051911713 H 0.0677642000 0 H2_1 H -0.2626785254 0.6573081184 0.6604263492 H 0.0677642000 0 S0_1 S -0.0715496832 0.9453901608 0.6666149766 S2 -0.0456008000 3 C10_1 C -0.3193851407 1.0152712846 0.6430187213 C3 -0.1193350000 2 C8_1 C -0.1093974640 1.1332375523 0.6749049419 C3 0.4517458000 2 C9_1 C -0.2479921106 1.1519303612 0.6611685500 C3 -0.4854364000 2 H8_1 H -0.4276017725 1.0109848208 0.6289081663 H 0.1201610000 0 N0_1 N -0.0222877381 1.2517896853 0.6911797475 N -0.5066723000 2 C0_1 C -0.3080790371 1.2915489007 0.6662949523 C2 0.5043514000 1 C2_1 C 0.1138182315 1.2583460389 0.7057722050 C3 0.4659746000 2 H0_1 H -0.0635501626 1.3589441305 0.6906080121 H 0.3325750000 0 N2_1 N -0.3563960413 1.4077594998 0.6718340858 N -0.4826460000 1 C3_1 C 0.1812037823 1.4023351240 0.7139802162 C3 -0.3694294000 2 C7_1 C 0.1949227212 1.1272946253 0.7133287648 C3 -0.1393062000 2 N1_1 N 0.1120117795 1.5445826337 0.7089712255 N 0.6580224000 2 C4_1 C 0.3207610368 1.4097927245 0.7269311805 C3 -0.0094750000 2 C6_1 C 0.3320944472 1.1377656571 0.7261946689 C3 -0.1201610000 2 H7_1 H 0.1499149479 1.0152135701 0.7105758815 H 0.1201610000 0 O0_1 O 0.1762502140 1.6656116679 0.7148389574 O1 -0.3770620000 2 O1_1 O -0.0138796434 1.5445914443 0.6986402158 O1 -0.3770620000 2 C5_1 C 0.3965053192 1.2792940587 0.7325563393 C3 -0.1201610000 2 H4_1 H 0.3657068504 1.5220690465 0.7318349842 H 0.1201610000 0 H6_1 H 0.3898556419 1.0331576492 0.7319709896 H 0.1201610000 0 H5_1 H 0.5043581091 1.2864562509 0.7414506511 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_831 _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 3.8401746643 _cell_length_b 14.2778829002 _cell_length_c 10.9019937764 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.0995100410 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5746860433 0.8746046482 0.2993614573 S2 -0.0456008000 3 C8_0 C -0.4371624025 0.9885697873 0.3170247076 C3 0.4517458000 2 C11_0 C -0.4358296525 0.8739133724 0.1428017591 C3 0.0995224000 2 N0_0 N -0.4951399913 1.0388725299 0.4251282537 N -0.5066723000 2 C9_0 C -0.2931035468 1.0252643711 0.2041935830 C3 -0.4854364000 2 C1_0 C -0.4694281928 0.7871121462 0.0686208538 C4 -0.1639421000 3 C10_0 C -0.2953456872 0.9588438432 0.1059438337 C3 -0.1193350000 2 C2_0 C -0.5346966594 1.0042732314 0.5434022820 C3 0.4659746000 2 H0_0 H -0.5578474583 1.1089306336 0.4205298379 H 0.3325750000 0 C0_0 C -0.1542341309 1.1167037108 0.1926297550 C2 0.5043514000 1 H1_0 H -0.3179136898 0.7931221309 -0.0219375269 H 0.0677642000 0 H2_0 H -0.7428573830 0.7724197164 0.0540239796 H 0.0677642000 0 H3_0 H -0.3717844558 0.7257507724 0.1152788453 H 0.0677642000 0 H8_0 H -0.1888737618 0.9737514940 0.0116290483 H 0.1201610000 0 C3_0 C -0.6983057990 1.0585348096 0.6434085675 C3 -0.3694294000 2 C7_0 C -0.4139796337 0.9140241108 0.5718537878 C3 -0.1393062000 2 N2_0 N -0.0355078647 1.1923111950 0.1854403830 N -0.4826460000 1 N1_0 N -0.8384678508 1.1499621959 0.6260455776 N 0.6580224000 2 C4_0 C -0.7393675479 1.0220970597 0.7639286405 C3 -0.0094750000 2 C6_0 C -0.4563018052 0.8794082058 0.6908804766 C3 -0.1201610000 2 H7_0 H -0.2782149920 0.8713290073 0.4992511359 H 0.1201610000 0 O0_0 O -0.7748790522 1.1903019408 0.5228089712 O1 -0.3770620000 2 O1_0 O -1.0239170227 1.1874050098 0.7133228718 O1 -0.3770620000 2 C5_0 C -0.6218429598 0.9334082744 0.7878630800 C3 -0.1201610000 2 H4_0 H -0.8677253601 1.0662936293 0.8362593129 H 0.1201610000 0 H6_0 H -0.3537206273 0.8103127708 0.7097972696 H 0.1201610000 0 H5_0 H -0.6559103597 0.9054067594 0.8811402563 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_832 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.8295201401 _cell_length_b 6.6327681776 _cell_length_c 36.8970242969 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.5979007768 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0335948250 0.6966299172 -0.9097995587 S2 -0.0456008000 3 C8_0 C 0.1973709251 0.8865464805 -0.8977253731 C3 0.4517458000 2 C11_0 C -0.1562123666 0.8239397308 -0.9485684524 C3 0.0995224000 2 N0_0 N 0.3809245850 0.8907755977 -0.8683634608 N -0.5066723000 2 C9_0 C 0.1766638032 1.0445507042 -0.9230514825 C3 -0.4854364000 2 C1_0 C -0.3668837525 0.7297277192 -0.9741179386 C4 -0.1639421000 3 C10_0 C -0.0262764766 1.0061797476 -0.9515435635 C3 -0.1193350000 2 C2_0 C 0.4387721497 0.7559656565 -0.8409153031 C3 0.4659746000 2 H0_0 H 0.5102813678 1.0156034768 -0.8660780891 H 0.3325750000 0 C0_0 C 0.3504690582 1.2148629917 -0.9209770280 C2 0.5043514000 1 H1_0 H -0.4222444945 0.8359405466 -0.9960521632 H 0.0677642000 0 H2_0 H -0.5558917519 0.6867914433 -0.9605722502 H 0.0677642000 0 H3_0 H -0.2867918853 0.5919203360 -0.9864977961 H 0.0677642000 0 H8_0 H -0.0723462263 1.1117044676 -0.9735520415 H 0.1201610000 0 C3_0 C 0.6548908008 0.7992563681 -0.8140175494 C3 -0.3694294000 2 C7_0 C 0.2941891655 0.5727077553 -0.8370232889 C3 -0.1393062000 2 N2_0 N 0.5012309739 1.3532782075 -0.9192338232 N -0.4826460000 1 N1_0 N 0.8208775875 0.9779969642 -0.8148413256 N 0.6580224000 2 C4_0 C 0.7164513021 0.6637295421 -0.7854648962 C3 -0.0094750000 2 C6_0 C 0.3574874036 0.4417454257 -0.8086463607 C3 -0.1201610000 2 H7_0 H 0.1281894392 0.5312802879 -0.8564742360 H 0.1201610000 0 O0_0 O 0.7808058601 1.1045549280 -0.8403292070 O1 -0.3770620000 2 O1_0 O 1.0055101760 1.0059521126 -0.7905351021 O1 -0.3770620000 2 C5_0 C 0.5700470947 0.4862854192 -0.7826207602 C3 -0.1201610000 2 H4_0 H 0.8830154164 0.7020266553 -0.7658954615 H 0.1201610000 0 H6_0 H 0.2382312453 0.3028247309 -0.8067138210 H 0.1201610000 0 H5_0 H 0.6212908942 0.3824701928 -0.7604805853 H 0.1201610000 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 4.8386331094 _cell_length_b 14.9432317176 _cell_length_c 16.4444315572 _cell_angle_alpha 90.6860454887 _cell_angle_beta 89.8221261740 _cell_angle_gamma 98.0405878499 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7784834928 0.3518678698 0.2998165755 S2 -0.0456008000 3 C8_0 C 1.0136250726 0.4495228890 0.2900766592 C3 0.4517458000 2 C11_0 C 0.6340277586 0.3900021514 0.3885420460 C3 0.0995224000 2 N0_0 N 1.2082458119 0.4701420137 0.2301433937 N -0.5066723000 2 C9_0 C 0.9786038989 0.5095153065 0.3546526717 C3 -0.4854364000 2 C1_0 C 0.4001878337 0.3321648945 0.4302640111 C4 -0.1639421000 3 C10_0 C 0.7628061019 0.4744973601 0.4096671239 C3 -0.1193350000 2 C2_0 C 1.2968513823 0.4198643058 0.1673167236 C3 0.4659746000 2 H0_0 H 1.3263264312 0.5337569051 0.2330583671 H 0.3325750000 0 C0_0 C 1.1481891070 0.5934608123 0.3641365908 C2 0.5043514000 1 H1_0 H 0.3437439803 0.2679496699 0.3975060478 H 0.0677642000 0 H2_0 H 0.2122242975 0.3658771196 0.4327436274 H 0.0677642000 0 H3_0 H 0.4569959585 0.3180731574 0.4930672363 H 0.0677642000 0 H8_0 H 0.7083468790 0.5119752212 0.4630284512 H 0.1201610000 0 C3_0 C 1.5274572199 0.4572565500 0.1174120213 C3 -0.3694294000 2 C7_0 C 1.1764060337 0.3304158972 0.1495670755 C3 -0.1393062000 2 N2_0 N 1.2950793357 0.6623818917 0.3716777326 N -0.4826460000 1 N1_0 N 1.6759264008 0.5462948876 0.1307230765 N 0.6580224000 2 C4_0 C 1.6269466015 0.4055964505 0.0545778520 C3 -0.0094750000 2 C6_0 C 1.2789610476 0.2804353017 0.0878850599 C3 -0.1201610000 2 H7_0 H 1.0031437014 0.2979754240 0.1856375860 H 0.1201610000 0 O0_0 O 1.5963073191 0.5961534541 0.1867162352 O1 -0.3770620000 2 O1_0 O 1.8824774502 0.5733801598 0.0877065625 O1 -0.3770620000 2 C5_0 C 1.5052119136 0.3176787869 0.0397867888 C3 -0.1201610000 2 H4_0 H 1.8038120044 0.4362275440 0.0188296100 H 0.1201610000 0 H6_0 H 1.1831986361 0.2107840860 0.0779313756 H 0.1201610000 0 H5_0 H 1.5875095298 0.2776188565 -0.0079339912 H 0.1201610000 0 N2_1 N 1.2739904224 0.1610333286 0.2767882388 N -0.4826460000 1 C0_1 C 1.1911580803 0.0901870647 0.3041403177 C2 0.5043514000 1 C9_1 C 1.0952221306 0.0059583462 0.3390402753 C3 -0.4854364000 2 C8_1 C 0.8701021995 -0.0546125054 0.3084437915 C3 0.4517458000 2 C10_1 C 1.2188183463 -0.0275414663 0.4091428635 C3 -0.1193350000 2 S0_1 S 0.8181993156 -0.1501541905 0.3679878747 S2 -0.0456008000 3 N0_1 N 0.7227833919 -0.0373285860 0.2409723079 N -0.5066723000 2 C11_1 C 1.0928694086 -0.1107985311 0.4326055228 C3 0.0995224000 2 H8_1 H 1.3979953434 0.0097937480 0.4399828679 H 0.1201610000 0 C2_1 C 0.5069323982 -0.0880085146 0.2001014411 C3 0.4659746000 2 H0_1 H 0.7809180645 0.0242171015 0.2126881553 H 0.3325750000 0 C1_1 C 1.1610718781 -0.1663981639 0.5025269022 C4 -0.1639421000 3 C3_1 C 0.3818178191 -0.0507312496 0.1316433859 C3 -0.3694294000 2 C7_1 C 0.3962047572 -0.1767305020 0.2222727988 C3 -0.1393062000 2 H1_1 H 1.1534513620 -0.2377131230 0.4848036146 H 0.0677642000 0 H2_1 H 1.3734296657 -0.1425590156 0.5239393627 H 0.0677642000 0 H3_1 H 1.0184238150 -0.1622555331 0.5541671311 H 0.0677642000 0 N1_1 N 0.4776565595 0.0383374120 0.1016756077 N 0.6580224000 2 C4_1 C 0.1583604052 -0.1009770090 0.0896584128 C3 -0.0094750000 2 C6_1 C 0.1761917647 -0.2251880357 0.1799598662 C3 -0.1201610000 2 H7_1 H 0.4811778449 -0.2093736809 0.2733791250 H 0.1201610000 0 O0_1 O 0.6947645177 0.0835453168 0.1318799145 O1 -0.3770620000 2 O1_1 O 0.3463371260 0.0690832166 0.0459146791 O1 -0.3770620000 2 C5_1 C 0.0553146354 -0.1877282695 0.1133136688 C3 -0.1201610000 2 H4_1 H 0.0703910561 -0.0700024147 0.0380776322 H 0.1201610000 0 H6_1 H 0.0958494733 -0.2934978445 0.1988443734 H 0.1201610000 0 H5_1 H -0.1168318720 -0.2269606437 0.0807118152 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_834 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1950722914 _cell_length_b 8.6924726188 _cell_length_c 10.6018369125 _cell_angle_alpha 86.6197016063 _cell_angle_beta 110.9445506296 _cell_angle_gamma 63.3809691353 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0685065676 0.6702761648 0.3946564130 S2 -0.0456008000 3 C8_0 C 0.2576753608 0.7193403123 0.4177114417 C3 0.4517458000 2 C11_0 C 0.0570840182 0.6215192540 0.2359899222 C3 0.0995224000 2 N0_0 N 0.3501180978 0.7717198211 0.5276270832 N -0.5066723000 2 C9_0 C 0.3103426664 0.6969759974 0.3049409310 C3 -0.4854364000 2 C1_0 C -0.0863063105 0.5627433709 0.1580745131 C4 -0.1639421000 3 C10_0 C 0.1940528297 0.6421322885 0.2026134024 C3 -0.1193350000 2 C2_0 C 0.3178910586 0.8073780396 0.6434115891 C3 0.4659746000 2 H0_0 H 0.4689777931 0.7863346827 0.5276175129 H 0.3325750000 0 C0_0 C 0.4641478854 0.7245849252 0.2987439134 C2 0.5043514000 1 H1_0 H -0.2338834752 0.6409736647 0.1594536571 H 0.0677642000 0 H2_0 H -0.0287524960 0.4220695444 0.2047042792 H 0.0677642000 0 H3_0 H -0.1065908573 0.5785325800 0.0492751527 H 0.0677642000 0 H8_0 H 0.2118166888 0.6202063798 0.1071760587 H 0.1201610000 0 C3_0 C 0.4551290198 0.8391945149 0.7520602412 C3 -0.3694294000 2 C7_0 C 0.1532422391 0.8151728016 0.6638064805 C3 -0.1393062000 2 N2_0 N 0.5943106105 0.7475010990 0.2981023765 N -0.4826460000 1 N1_0 N 0.6278028164 0.8368276439 0.7455366715 N 0.6580224000 2 C4_0 C 0.4251557310 0.8750776087 0.8718472732 C3 -0.0094750000 2 C6_0 C 0.1249432660 0.8536200775 0.7818775315 C3 -0.1201610000 2 H7_0 H 0.0419419665 0.7954163859 0.5840142574 H 0.1201610000 0 O0_0 O 0.6504834860 0.8269244325 0.6336167824 O1 -0.3770620000 2 O1_0 O 0.7534454324 0.8449124831 0.8506476886 O1 -0.3770620000 2 C5_0 C 0.2615291373 0.8834717861 0.8876084937 C3 -0.1201610000 2 H4_0 H 0.5350161288 0.8971346381 0.9503784994 H 0.1201610000 0 H6_0 H -0.0069339881 0.8620410835 0.7912686383 H 0.1201610000 0 H5_0 H 0.2379598573 0.9159780760 0.9795914224 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_835 _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 23.7129449519 _cell_length_b 14.5276205106 _cell_length_c 7.0749140074 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1160585837 0.3055291018 0.8348762209 S2 -0.0456008000 3 C8_0 C -0.1307067135 0.1894403266 0.8162195134 C3 0.4517458000 2 C11_0 C -0.0437649544 0.2872898396 0.8478900964 C3 0.0995224000 2 N0_0 N -0.1827124417 0.1501075411 0.7908952966 N -0.5066723000 2 C9_0 C -0.0803444168 0.1384998832 0.8201330177 C3 -0.4854364000 2 C1_0 C -0.0049646835 0.3677710208 0.8642233845 C4 -0.1639421000 3 C10_0 C -0.0313839963 0.1954177110 0.8384154018 C3 -0.1193350000 2 C2_0 C -0.2360602300 0.1854841099 0.8094014987 C3 0.4659746000 2 H0_0 H -0.1837202245 0.0818916128 0.7480077888 H 0.3325750000 0 C0_0 C -0.0786078034 0.0417684008 0.8042129203 C2 0.5043514000 1 H1_0 H -0.0183635604 0.4148046937 0.9773459166 H 0.0677642000 0 H2_0 H -0.0031400233 0.4072434699 0.7315067741 H 0.0677642000 0 H3_0 H 0.0377103932 0.3436756652 0.8975983492 H 0.0677642000 0 H8_0 H 0.0111309843 0.1671341511 0.8423264024 H 0.1201610000 0 C3_0 C -0.2842499248 0.1300428508 0.7640547314 C3 -0.3694294000 2 C7_0 C -0.2469680691 0.2757650105 0.8737206087 C3 -0.1393062000 2 N2_0 N -0.0768154989 -0.0385108754 0.7890840400 N -0.4826460000 1 N1_0 N -0.2796863701 0.0377509585 0.6947727844 N 0.6580224000 2 C4_0 C -0.3392098967 0.1657781029 0.7795985178 C3 -0.0094750000 2 C6_0 C -0.3012809659 0.3097570558 0.8869475823 C3 -0.1201610000 2 H7_0 H -0.2123619048 0.3201064649 0.9168640558 H 0.1201610000 0 O0_0 O -0.3234651009 -0.0055371472 0.6544143412 O1 -0.3770620000 2 O1_0 O -0.2312473723 0.0020580710 0.6725469279 O1 -0.3770620000 2 C5_0 C -0.3479625085 0.2551641163 0.8380988742 C3 -0.1201610000 2 H4_0 H -0.3739259831 0.1206011973 0.7412720932 H 0.1201610000 0 H6_0 H -0.3076343814 0.3795952323 0.9384037426 H 0.1201610000 0 H5_0 H -0.3902268619 0.2840471670 0.8460231755 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_836 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.1043476362 _cell_length_b 8.3614266749 _cell_length_c 23.2337846305 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.1161522571 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5866062898 0.1882425485 0.9041882613 S2 -0.0456008000 3 C8_0 C 0.5979032366 0.3618718076 0.8677275659 C3 0.4517458000 2 C11_0 C 0.5722109720 0.2911481979 0.9645721935 C3 0.0995224000 2 N0_0 N 0.6149881547 0.3758338552 0.8146546593 N -0.5066723000 2 C9_0 C 0.5888971597 0.4957330495 0.9014259042 C3 -0.4854364000 2 C1_0 C 0.5587747695 0.2026162500 1.0160439384 C4 -0.1639421000 3 C10_0 C 0.5753539510 0.4527616879 0.9565281462 C3 -0.1193350000 2 C2_0 C 0.6379245266 0.2650806728 0.7795678309 C3 0.4659746000 2 H0_0 H 0.6186341839 0.4910941710 0.7992169737 H 0.3325750000 0 C0_0 C 0.5932883178 0.6535808176 0.8817374723 C2 0.5043514000 1 H1_0 H 0.6122602489 0.0984637871 1.0341572798 H 0.0677642000 0 H2_0 H 0.4758385589 0.1594776244 0.9980639823 H 0.0677642000 0 H3_0 H 0.5781301808 0.2816739267 1.0577692270 H 0.0677642000 0 H8_0 H 0.5710043976 0.5400979127 0.9898294031 H 0.1201610000 0 C3_0 C 0.6699476546 0.3166585303 0.7323299583 C3 -0.3694294000 2 C7_0 C 0.6334304819 0.0986668494 0.7881002986 C3 -0.1393062000 2 N2_0 N 0.5968299590 0.7837599750 0.8641874556 N -0.4826460000 1 N1_0 N 0.6736003533 0.4817045769 0.7170241235 N 0.6580224000 2 C4_0 C 0.6988325596 0.2042579844 0.6982752314 C3 -0.0094750000 2 C6_0 C 0.6602164135 -0.0097488000 0.7531979713 C3 -0.1201610000 2 H7_0 H 0.6084907034 0.0510852645 0.8224074895 H 0.1201610000 0 O0_0 O 0.6460311351 0.5877152595 0.7453510491 O1 -0.3770620000 2 O1_0 O 0.7033324023 0.5193771268 0.6760567349 O1 -0.3770620000 2 C5_0 C 0.6939989498 0.0423552448 0.7082541343 C3 -0.1201610000 2 H4_0 H 0.7241834882 0.2480916330 0.6636485643 H 0.1201610000 0 H6_0 H 0.6547357844 -0.1372410151 0.7608096844 H 0.1201610000 0 H5_0 H 0.7146357249 -0.0432700660 0.6806618899 H 0.1201610000 0 H6_1 H 0.8358860900 0.1114051460 1.0208965836 H 0.1201610000 0 C6_1 C 0.8321621378 -0.0159164621 1.0294602467 C3 -0.1201610000 2 C5_1 C 0.8093032980 -0.0676234630 1.0792229409 C3 -0.1201610000 2 C7_1 C 0.8496636345 -0.1244672685 0.9906284794 C3 -0.1393062000 2 C4_1 C 0.8046069588 -0.2294547816 1.0893710790 C3 -0.0094750000 2 H5_1 H 0.7946803168 0.0180237968 1.1094532595 H 0.1201610000 0 C2_1 C 0.8466364262 -0.2907813216 0.9998119021 C3 0.4659746000 2 H7_1 H 0.8658498985 -0.0768122651 0.9526052937 H 0.1201610000 0 C3_1 C 0.8236973384 -0.3421880684 1.0509844419 C3 -0.3694294000 2 H4_1 H 0.7861058980 -0.2731026709 1.1270093518 H 0.1201610000 0 N0_1 N 0.8641959120 -0.4019404013 0.9625524079 N -0.5066723000 2 N1_1 N 0.8194802257 -0.5073963347 1.0659296046 N 0.6580224000 2 C8_1 C 0.8875545008 -0.3879757201 0.9118470901 C3 0.4517458000 2 H0_1 H 0.8581704774 -0.5173275807 0.9770716515 H 0.3325750000 0 O0_1 O 0.8371696427 -0.6138731508 1.0333002117 O1 -0.3770620000 2 O1_1 O 0.7985630415 -0.5444944844 1.1107414362 O1 -0.3770620000 2 S0_1 S 0.9074597431 -0.2149775737 0.8786086105 S2 -0.0456008000 3 C9_1 C 0.9001777742 -0.5223476663 0.8796621765 C3 -0.4854364000 2 C11_1 C 0.9335892014 -0.3188251148 0.8227734711 C3 0.0995224000 2 C0_1 C 0.8892132255 -0.6791266244 0.8978311219 C2 0.5043514000 1 C10_1 C 0.9261897344 -0.4803098586 0.8292019551 C3 -0.1193350000 2 C1_1 C 0.9638088840 -0.2305834241 0.7779682587 C4 -0.1639421000 3 N2_1 N 0.8797798270 -0.8071181087 0.9150137603 N -0.4826460000 1 H8_1 H 0.9393454002 -0.5683150200 0.7992083624 H 0.1201610000 0 H1_1 H 0.9615079192 -0.3126102788 0.7404449144 H 0.0677642000 0 H2_1 H 0.9089987543 -0.1304755386 0.7532800890 H 0.0677642000 0 H3_1 H 1.0458760873 -0.1820166635 0.8047100745 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_837 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9442287353 _cell_length_b 11.5445068022 _cell_length_c 14.0095325544 _cell_angle_alpha 97.3777003889 _cell_angle_beta 95.4861028148 _cell_angle_gamma 106.2003835493 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2155780267 0.2297970209 0.1603538400 S2 -0.0456008000 3 C8_0 C 0.1974778562 0.2279362606 0.2820604406 C3 0.4517458000 2 C11_0 C 0.3625098674 0.3767874279 0.1827818310 C3 0.0995224000 2 N0_0 N 0.0861419908 0.1378499054 0.3207478786 N -0.5066723000 2 C9_0 C 0.3068426008 0.3374175965 0.3380269103 C3 -0.4854364000 2 C1_0 C 0.4269845278 0.4380222436 0.1001486683 C4 -0.1639421000 3 C10_0 C 0.3988765400 0.4211663800 0.2801884102 C3 -0.1193350000 2 C2_0 C 0.0015595712 0.0175228209 0.2835918746 C3 0.4659746000 2 H0_0 H 0.0580221834 0.1610887096 0.3900179999 H 0.3325750000 0 C0_0 C 0.3221276457 0.3593664826 0.4402493707 C2 0.5043514000 1 H1_0 H 0.4917701953 0.3843022244 0.0540456518 H 0.0677642000 0 H2_0 H 0.5218863505 0.5278524700 0.1286579914 H 0.0677642000 0 H3_0 H 0.3177774245 0.4531002848 0.0537307501 H 0.0677642000 0 H8_0 H 0.4895480254 0.5103672391 0.3120292450 H 0.1201610000 0 C3_0 C -0.1174800148 -0.0572836856 0.3374416038 C3 -0.3694294000 2 C7_0 C 0.0285544524 -0.0395886253 0.1933635551 C3 -0.1393062000 2 N2_0 N 0.3324640156 0.3758067325 0.5251785351 N -0.4826460000 1 N1_0 N -0.1652079875 -0.0094369491 0.4271048665 N 0.6580224000 2 C4_0 C -0.1961032560 -0.1826663938 0.3033112159 C3 -0.0094750000 2 C6_0 C -0.0526241626 -0.1627587799 0.1601373923 C3 -0.1201610000 2 H7_0 H 0.1201396545 0.0118500611 0.1501579462 H 0.1201610000 0 O0_0 O -0.0935744504 0.1020549545 0.4638102381 O1 -0.3770620000 2 O1_0 O -0.2774678840 -0.0780309225 0.4669734553 O1 -0.3770620000 2 C5_0 C -0.1643918111 -0.2354160085 0.2152731823 C3 -0.1201610000 2 H4_0 H -0.2805716321 -0.2359121809 0.3487158090 H 0.1201610000 0 H6_0 H -0.0242518493 -0.2038448472 0.0914080464 H 0.1201610000 0 H5_0 H -0.2243276027 -0.3327220572 0.1894639986 H 0.1201610000 0 O0_1 O 0.4203565541 0.1701327182 -0.0224287897 O1 -0.3770620000 2 N1_1 N 0.3789628331 0.0614294389 -0.0622714879 N 0.6580224000 2 O1_1 O 0.2862220858 -0.0237255316 -0.0235146745 O1 -0.3770620000 2 C3_1 C 0.4368179866 0.0318442174 -0.1536447643 C3 -0.3694294000 2 C2_1 C 0.3851776114 -0.0899734770 -0.2070591416 C3 0.4659746000 2 C4_1 C 0.5459119977 0.1295947886 -0.1902162954 C3 -0.0094750000 2 N0_1 N 0.2803126901 -0.1849891896 -0.1703648356 N -0.5066723000 2 C7_1 C 0.4475343481 -0.1058126408 -0.2974476612 C3 -0.1393062000 2 C5_1 C 0.6029944111 0.1103644988 -0.2792626512 C3 -0.1201610000 2 H4_1 H 0.5850189428 0.2196073556 -0.1457048317 H 0.1201610000 0 C8_1 C 0.1964173396 -0.3041065400 -0.2112623766 C3 0.4517458000 2 H0_1 H 0.2582384870 -0.1570069889 -0.1006256517 H 0.3325750000 0 C6_1 C 0.5531344760 -0.0081331637 -0.3329656747 C3 -0.1201610000 2 H7_1 H 0.4158144718 -0.1970849666 -0.3393272340 H 0.1201610000 0 H5_1 H 0.6866532029 0.1865109427 -0.3074579962 H 0.1201610000 0 S0_1 S 0.1551472847 -0.3649214485 -0.3335566063 S2 -0.0456008000 3 C9_1 C 0.1139564847 -0.3929493941 -0.1574114247 C3 -0.4854364000 2 H6_1 H 0.5997161668 -0.0243371724 -0.4027634527 H 0.1201610000 0 C11_1 C 0.0248459029 -0.5060810858 -0.3137594960 C3 0.0995224000 2 C0_1 C 0.1268474276 -0.3694722858 -0.0554306837 C2 0.5043514000 1 C10_1 C 0.0157891562 -0.5064731983 -0.2168198471 C3 -0.1193350000 2 C1_1 C -0.0610879833 -0.6054785115 -0.3975389520 C4 -0.1639421000 3 N2_1 N 0.1395394496 -0.3488492321 0.0294915314 N -0.4826460000 1 H8_1 H -0.0586883817 -0.5841125904 -0.1864612503 H 0.1201610000 0 H1_1 H -0.1765331735 -0.5888174760 -0.4370381182 H 0.0677642000 0 H2_1 H -0.1062371544 -0.6931666782 -0.3715790702 H 0.0677642000 0 H3_1 H 0.0318096233 -0.6155815205 -0.4489410693 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_838 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.3653322669 _cell_length_b 8.9100934873 _cell_length_c 28.2077392491 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.3709762553 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0145491529 0.4032864035 -0.3184931251 S2 -0.0456008000 3 C8_0 C -0.0126255309 0.5913010794 -0.3331187319 C3 0.4517458000 2 C11_0 C 0.0505558926 0.3565103863 -0.3366571176 C3 0.0995224000 2 N0_0 N -0.0474673033 0.7074263291 -0.3236147998 N -0.5066723000 2 C9_0 C 0.0359266558 0.6141948859 -0.3530246419 C3 -0.4854364000 2 C1_0 C 0.0766747220 0.1997271629 -0.3318089327 C4 -0.1639421000 3 C10_0 C 0.0717123304 0.4801616230 -0.3541983728 C3 -0.1193350000 2 C2_0 C -0.0966467621 0.7121052382 -0.3053316651 C3 0.4659746000 2 H0_0 H -0.0328476698 0.8148443214 -0.3287300139 H 0.3325750000 0 C0_0 C 0.0496425057 0.7553353278 -0.3685293538 C2 0.5043514000 1 H1_0 H 0.0928775070 0.1541061074 -0.2916740783 H 0.0677642000 0 H2_0 H 0.1223482260 0.1980473555 -0.3397837024 H 0.0677642000 0 H3_0 H 0.0369612026 0.1232214497 -0.3602278599 H 0.0677642000 0 H8_0 H 0.1133041683 0.4791476828 -0.3663014316 H 0.1201610000 0 C3_0 C -0.1196475443 0.8540775434 -0.2947417943 C3 -0.3694294000 2 C7_0 C -0.1274580693 0.5819868231 -0.2962053293 C3 -0.1393062000 2 N2_0 N 0.0611116765 0.8718129201 -0.3821257246 N -0.4826460000 1 N1_0 N -0.0926008250 0.9948008858 -0.3021238821 N 0.6580224000 2 C4_0 C -0.1706946598 0.8606319446 -0.2764100828 C3 -0.0094750000 2 C6_0 C -0.1770815165 0.5914319777 -0.2776520429 C3 -0.1201610000 2 H7_0 H -0.1128912263 0.4716914878 -0.3044102544 H 0.1201610000 0 O0_0 O -0.0441741443 0.9953990171 -0.3163740289 O1 -0.3770620000 2 O1_0 O -0.1168572733 1.1143279364 -0.2945337535 O1 -0.3770620000 2 C5_0 C -0.1990788163 0.7309755009 -0.2674408035 C3 -0.1201610000 2 H4_0 H -0.1872006552 0.9710005453 -0.2701057473 H 0.1201610000 0 H6_0 H -0.1991926226 0.4879588041 -0.2710896327 H 0.1201610000 0 H5_0 H -0.2377215708 0.7368256184 -0.2524020671 H 0.1201610000 0 C2_1 C -0.1403164149 0.2555211111 -0.4482403928 C3 0.4659746000 2 N0_1 N -0.1875010836 0.2625359795 -0.4280732486 N -0.5066723000 2 C3_1 C -0.1119772644 0.1136728999 -0.4532737100 C3 -0.3694294000 2 C7_1 C -0.1169998821 0.3837963332 -0.4650896465 C3 -0.1393062000 2 C8_1 C -0.2249985760 0.3795177575 -0.4220802167 C3 0.4517458000 2 H0_1 H -0.1965905876 0.1570644643 -0.4169175582 H 0.3325750000 0 N1_1 N -0.1324407058 -0.0261550157 -0.4391632390 N 0.6580224000 2 C4_1 C -0.0629987756 0.1056965488 -0.4735038524 C3 -0.0094750000 2 C6_1 C -0.0693272759 0.3727553456 -0.4854269040 C3 -0.1201610000 2 H7_1 H -0.1355972871 0.4944579033 -0.4612923705 H 0.1201610000 0 S0_1 S -0.2248290422 0.5652185184 -0.4400211832 S2 -0.0456008000 3 C9_1 C -0.2725686843 0.3606679295 -0.4010002552 C3 -0.4854364000 2 O0_1 O -0.1078424319 -0.1458397602 -0.4462150583 O1 -0.3770620000 2 O1_1 O -0.1759146638 -0.0253089316 -0.4201084031 O1 -0.3770620000 2 C5_1 C -0.0415672032 0.2335637558 -0.4896801286 C3 -0.1201610000 2 H4_1 H -0.0426485172 -0.0044541132 -0.4755687588 H 0.1201610000 0 H6_1 H -0.0535356500 0.4751834578 -0.4982085075 H 0.1201610000 0 C11_1 C -0.2892550833 0.6161581693 -0.4216315847 C3 0.0995224000 2 C0_1 C -0.2826758382 0.2220037914 -0.3815531037 C2 0.5043514000 1 C10_1 C -0.3089981759 0.4955516013 -0.4016637014 C3 -0.1193350000 2 H5_1 H -0.0045135322 0.2257827935 -0.5061494971 H 0.1201610000 0 C1_1 C -0.3153062451 0.7736916686 -0.4283122938 C4 -0.1639421000 3 N2_1 N -0.2898430339 0.1064505711 -0.3648542631 N -0.4826460000 1 H8_1 H -0.3497785734 0.4988274453 -0.3887404277 H 0.1201610000 0 H1_1 H -0.3277096294 0.8176677053 -0.4680151197 H 0.0677642000 0 H2_1 H -0.3635923936 0.7769569889 -0.4236997130 H 0.0677642000 0 H3_1 H -0.2768835220 0.8499983708 -0.3986302769 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_839 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5686784050 _cell_length_b 10.7270663049 _cell_length_c 14.4952888564 _cell_angle_alpha 81.9937232910 _cell_angle_beta 102.6115368300 _cell_angle_gamma 69.9428975833 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7531728366 0.7591172645 0.3386981991 S2 -0.0456008000 3 C8_0 C 0.5944187551 0.7078632311 0.3656463693 C3 0.4517458000 2 C11_0 C 0.8710070326 0.6012815027 0.3210576515 C3 0.0995224000 2 N0_0 N 0.4468950754 0.7873288706 0.3848830850 N -0.5066723000 2 C9_0 C 0.6372055079 0.5695619524 0.3644856870 C3 -0.4854364000 2 C1_0 C 1.0300227675 0.5816651225 0.2891747189 C4 -0.1639421000 3 C10_0 C 0.7941933755 0.5113603881 0.3388351723 C3 -0.1193350000 2 C2_0 C 0.3819107346 0.9231247958 0.3853892738 C3 0.4659746000 2 H0_0 H 0.3681231938 0.7392953708 0.4031917103 H 0.3325750000 0 C0_0 C 0.5350210550 0.4962031032 0.3836473241 C2 0.5043514000 1 H1_0 H 1.0055094993 0.6647243544 0.2274346195 H 0.0677642000 0 H2_0 H 1.0717661638 0.4852141426 0.2662195136 H 0.0677642000 0 H3_0 H 1.1383252244 0.5782496184 0.3475668140 H 0.0677642000 0 H8_0 H 0.8456717055 0.4060055099 0.3326768142 H 0.1201610000 0 C3_0 C 0.2148240219 0.9853422365 0.4003089576 C3 -0.3694294000 2 C7_0 C 0.4718237082 1.0095987775 0.3713158458 C3 -0.1393062000 2 N2_0 N 0.4520940663 0.4330213191 0.3991868947 N -0.4826460000 1 N1_0 N 0.1027121313 0.9136036530 0.4078279252 N 0.6580224000 2 C4_0 C 0.1511277070 1.1223670564 0.4066272111 C3 -0.0094750000 2 C6_0 C 0.4059223198 1.1445488883 0.3769290091 C3 -0.1201610000 2 H7_0 H 0.5985012139 0.9695576825 0.3590825397 H 0.1201610000 0 O0_0 O 0.1626426878 0.7850596991 0.4192325648 O1 -0.3770620000 2 O1_0 O -0.0520555225 0.9792957945 0.4017255587 O1 -0.3770620000 2 C5_0 C 0.2464790588 1.2015825480 0.3966588408 C3 -0.1201610000 2 H4_0 H 0.0265532609 1.1620557981 0.4214597459 H 0.1201610000 0 H6_0 H 0.4802355917 1.2076642467 0.3681429189 H 0.1201610000 0 H5_0 H 0.2008856961 1.3061846690 0.4048866391 H 0.1201610000 0 N1_1 N 0.5922205380 0.8900310974 0.1006714117 N 0.6580224000 2 O0_1 O 0.5485044702 1.0119093610 0.1107746306 O1 -0.3770620000 2 O1_1 O 0.7388798031 0.8259330101 0.0931472958 O1 -0.3770620000 2 C3_1 C 0.4707790015 0.8253140051 0.0987450050 C3 -0.3694294000 2 C2_1 C 0.3007700396 0.8920550509 0.1088067238 C3 0.4659746000 2 C4_1 C 0.5260059775 0.6913474189 0.0855010970 C3 -0.0094750000 2 N0_1 N 0.2453402619 1.0246282294 0.1175574640 N -0.5066723000 2 C7_1 C 0.1960102850 0.8147916382 0.1077122747 C3 -0.1393062000 2 C5_1 C 0.4196059448 0.6194709172 0.0846692147 C3 -0.1201610000 2 H4_1 H 0.6530891238 0.6483814466 0.0739686245 H 0.1201610000 0 C8_1 C 0.0951774523 1.1075074590 0.1322362417 C3 0.4517458000 2 H0_1 H 0.3372287331 1.0656156752 0.1125598029 H 0.3325750000 0 C6_1 C 0.2545743903 0.6819877483 0.0966979776 C3 -0.1201610000 2 H7_1 H 0.0643384215 0.8607135682 0.1124951058 H 0.1201610000 0 H5_1 H 0.4606486041 0.5162140002 0.0736359303 H 0.1201610000 0 S0_1 S -0.0608033924 1.0579394146 0.1650189160 S2 -0.0456008000 3 C9_1 C 0.0513086476 1.2474650638 0.1271359704 C3 -0.4854364000 2 H6_1 H 0.1702126044 0.6255132206 0.0953834431 H 0.1201610000 0 C11_1 C -0.1801066069 1.2198436138 0.1760052147 C3 0.0995224000 2 C0_1 C 0.1493471471 1.3194036173 0.0983203093 C2 0.5043514000 1 C10_1 C -0.1048478649 1.3089225135 0.1527083115 C3 -0.1193350000 2 C1_1 C -0.3409247405 1.2446884372 0.2067829991 C4 -0.1639421000 3 N2_1 N 0.2291129659 1.3803791840 0.0734528839 N -0.4826460000 1 H8_1 H -0.1587862326 1.4166084522 0.1527878356 H 0.1201610000 0 H1_1 H -0.4468848723 1.2418327252 0.1498226298 H 0.0677642000 0 H2_1 H -0.3175028500 1.1676876510 0.2721682157 H 0.0677642000 0 H3_1 H -0.3853464917 1.3456086465 0.2232269024 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_840 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.5750714712 _cell_length_b 7.6027173563 _cell_length_c 22.2790041730 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.9084171342 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7367594763 0.4624823719 0.9100572742 S2 -0.0456008000 3 C8_0 C -0.8443749683 0.3517221755 0.9309345535 C3 0.4517458000 2 C11_0 C -0.7166660106 0.4117750669 0.8313862173 C3 0.0995224000 2 N0_0 N -0.9063462435 0.3370162201 0.9895753255 N -0.5066723000 2 C9_0 C -0.8631535894 0.2763201012 0.8779877666 C3 -0.4854364000 2 C1_0 C -0.6283960085 0.4730286004 0.7846127567 C4 -0.1639421000 3 C10_0 C -0.7896447235 0.3121899235 0.8219421940 C3 -0.1193350000 2 C2_0 C -0.9014635127 0.3951919418 1.0467856264 C3 0.4659746000 2 H0_0 H -0.9695448116 0.2693725044 0.9932191525 H 0.3325750000 0 C0_0 C -0.9467270667 0.1787470833 0.8818132222 C2 0.5043514000 1 H1_0 H -0.5643689131 0.4184343643 0.7944977039 H 0.0677642000 0 H2_0 H -0.6205705544 0.6167721774 0.7852514750 H 0.0677642000 0 H3_0 H -0.6296787039 0.4314970179 0.7376972856 H 0.0677642000 0 H8_0 H -0.7905518831 0.2635941018 0.7761823476 H 0.1201610000 0 C3_0 C -0.9786276969 0.3603829559 1.1014357213 C3 -0.3694294000 2 C7_0 C -0.8223536893 0.4883787869 1.0559187698 C3 -0.1393062000 2 N2_0 N -1.0172690494 0.0992054980 0.8867690298 N -0.4826460000 1 N1_0 N -1.0642345892 0.2710385942 1.0991997278 N 0.6580224000 2 C4_0 C -0.9735732125 0.4147958671 1.1607349711 C3 -0.0094750000 2 C6_0 C -0.8188001677 0.5406829348 1.1146675116 C3 -0.1201610000 2 H7_0 H -0.7618124632 0.5196942552 1.0163423494 H 0.1201610000 0 O0_0 O -1.0736693360 0.2196676538 1.0471240099 O1 -0.3770620000 2 O1_0 O -1.1286764379 0.2466139833 1.1487408769 O1 -0.3770620000 2 C5_0 C -0.8946053462 0.5034794432 1.1677226436 C3 -0.1201610000 2 H4_0 H -1.0343055063 0.3840027147 1.2002544484 H 0.1201610000 0 H6_0 H -0.7557699424 0.6106463581 1.1192581126 H 0.1201610000 0 H5_0 H -0.8909624379 0.5442611352 1.2138804866 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_841 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 32.3904444892 _cell_length_b 8.2283412494 _cell_length_c 20.2240583650 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.1840060930 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1763717734 0.7977818220 -0.1329977148 S2 -0.0456008000 3 C8_0 C 0.1815974025 0.5946623307 -0.1086636252 C3 0.4517458000 2 C11_0 C 0.1637411646 0.7548173648 -0.2249317842 C3 0.0995224000 2 N0_0 N 0.1925464934 0.5303063692 -0.0398521968 N -0.5066723000 2 C9_0 C 0.1735532439 0.4972761249 -0.1706885394 C3 -0.4854364000 2 C1_0 C 0.1567314765 0.8878160723 -0.2790849569 C4 -0.1639421000 3 C10_0 C 0.1631557512 0.5908365579 -0.2361519824 C3 -0.1193350000 2 C2_0 C 0.1985614716 0.5998817610 0.0256040197 C3 0.4659746000 2 H0_0 H 0.1969497826 0.4050903026 -0.0342531973 H 0.3325750000 0 C0_0 C 0.1759822180 0.3264858761 -0.1667837581 C2 0.5043514000 1 H1_0 H 0.1899788449 0.9494259599 -0.2648835737 H 0.0677642000 0 H2_0 H 0.1324367195 0.9808835738 -0.2795037276 H 0.0677642000 0 H3_0 H 0.1433977417 0.8363411948 -0.3354573573 H 0.0677642000 0 H8_0 H 0.1546511360 0.5370482462 -0.2901812258 H 0.1201610000 0 C3_0 C 0.2084331920 0.4993386084 0.0893336360 C3 -0.3694294000 2 C7_0 C 0.1958154876 0.7692688811 0.0349732814 C3 -0.1393062000 2 N2_0 N 0.1778929777 0.1844594581 -0.1620357133 N -0.4826460000 1 N1_0 N 0.2111469797 0.3256114813 0.0874493501 N 0.6580224000 2 C4_0 C 0.2156379083 0.5687208255 0.1574087651 C3 -0.0094750000 2 C6_0 C 0.2029497140 0.8349616808 0.1026301749 C3 -0.1201610000 2 H7_0 H 0.1887000558 0.8518028038 -0.0111768309 H 0.1201610000 0 O0_0 O 0.2075029946 0.2558816258 0.0290893132 O1 -0.3770620000 2 O1_0 O 0.2167541670 0.2454835746 0.1435179741 O1 -0.3770620000 2 C5_0 C 0.2130436427 0.7347083129 0.1646465934 C3 -0.1201610000 2 H4_0 H 0.2232721927 0.4871825274 0.2040502214 H 0.1201610000 0 H6_0 H 0.2016055970 0.9667227353 0.1075047544 H 0.1201610000 0 H5_0 H 0.2191842893 0.7854756535 0.2182440100 H 0.1201610000 0 H7_1 H 0.0812464552 1.0089885999 -0.1652964753 H 0.1201610000 0 C7_1 C 0.0800525458 1.1227496429 -0.1388711429 C3 -0.1393062000 2 C2_1 C 0.0692445793 1.2690938285 -0.1803003561 C3 0.4659746000 2 C6_1 C 0.0907641754 1.1208938619 -0.0640669654 C3 -0.1201610000 2 N0_1 N 0.0588540844 1.2746850284 -0.2543867626 N -0.5066723000 2 C3_1 C 0.0708612797 1.4155653898 -0.1406334936 C3 -0.3694294000 2 C5_1 C 0.0912799257 1.2649456311 -0.0263604420 C3 -0.1201610000 2 H6_1 H 0.0995214172 1.0048209454 -0.0344716703 H 0.1201610000 0 C8_1 C 0.0532570995 1.1513655774 -0.3038437223 C3 0.4517458000 2 H0_1 H 0.0551902880 1.3929922233 -0.2735628398 H 0.3325750000 0 N1_1 N 0.0623207503 1.5730582280 -0.1752651994 N 0.6580224000 2 C4_1 C 0.0818176833 1.4107642439 -0.0645435258 C3 -0.0094750000 2 H5_1 H 0.0997915723 1.2645043533 0.0325676321 H 0.1201610000 0 S0_1 S 0.0347968512 0.9563891324 -0.2995739447 S2 -0.0456008000 3 C9_1 C 0.0580069496 1.1704988771 -0.3688472947 C3 -0.4854364000 2 O0_1 O 0.0512226395 1.5836529237 -0.2442375199 O1 -0.3770620000 2 O1_1 O 0.0657875570 1.6963480118 -0.1372153618 O1 -0.3770620000 2 H4_1 H 0.0830915028 1.5241810892 -0.0360674193 H 0.1201610000 0 C11_1 C 0.0325892249 0.9002252249 -0.3838293765 C3 0.0995224000 2 C0_1 C 0.0753698046 1.3109931545 -0.3870913267 C2 0.5043514000 1 C10_1 C 0.0457554283 1.0266116647 -0.4137102070 C3 -0.1193350000 2 C1_1 C 0.0195314872 0.7316576224 -0.4131847098 C4 -0.1639421000 3 N2_1 N 0.0903264296 1.4245217507 -0.4036642800 N -0.4826460000 1 H8_1 H 0.0474778690 1.0177857049 -0.4659925332 H 0.1201610000 0 H1_1 H 0.0173456071 0.7232200451 -0.4688666449 H 0.0677642000 0 H2_1 H 0.0459357273 0.6436788640 -0.3767113217 H 0.0677642000 0 H3_1 H -0.0142896785 0.6953401618 -0.4175381017 H 0.0677642000 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 6.2302599827 _cell_length_b 20.0466522807 _cell_length_c 4.7933775711 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.7796489116 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6516802862 0.3828817301 0.1669811920 S2 -0.0456008000 3 C8_0 C -0.8745630433 0.3615693637 0.3386165487 C3 0.4517458000 2 C11_0 C -0.6372229040 0.4622531661 0.3131094081 C3 0.0995224000 2 N0_0 N -0.9883955261 0.3030466703 0.3146724078 N -0.5066723000 2 C9_0 C -0.9322701566 0.4144141718 0.5095346242 C3 -0.4854364000 2 C1_0 C -0.4666368658 0.5100276129 0.2428675555 C4 -0.1639421000 3 C10_0 C -0.7956783504 0.4711941508 0.4910645226 C3 -0.1193350000 2 C2_0 C -0.9668317359 0.2477570169 0.1524876337 C3 0.4659746000 2 H0_0 H -1.1227105877 0.2995133740 0.4277230601 H 0.3325750000 0 C0_0 C -1.1041436115 0.4097206865 0.6814101053 C2 0.5043514000 1 H1_0 H -0.4795322036 0.5556099510 0.3668631501 H 0.0677642000 0 H2_0 H -0.4801890706 0.5233837275 0.0195437627 H 0.0677642000 0 H3_0 H -0.3051301655 0.4886960700 0.2876253490 H 0.0677642000 0 H8_0 H -0.8135866619 0.5169434332 0.6091427378 H 0.1201610000 0 C3_0 C -1.1178611433 0.1937137663 0.1586492874 C3 -0.3694294000 2 C7_0 C -0.7990202253 0.2398062318 -0.0263554587 C3 -0.1393062000 2 N2_0 N -1.2466340211 0.4040692079 0.8245582797 N -0.4826460000 1 N1_0 N -1.2930240092 0.1939166732 0.3333459149 N 0.6580224000 2 C4_0 C -1.0987718996 0.1369512018 -0.0099673506 C3 -0.0094750000 2 C6_0 C -0.7825392690 0.1833769785 -0.1890705041 C3 -0.1201610000 2 H7_0 H -0.6781418133 0.2785467432 -0.0384837437 H 0.1201610000 0 O0_0 O -1.3244238048 0.2445865546 0.4831721857 O1 -0.3770620000 2 O1_0 O -1.4127802707 0.1438874603 0.3362975675 O1 -0.3770620000 2 C5_0 C -0.9336470352 0.1314638797 -0.1829297584 C3 -0.1201610000 2 H4_0 H -1.2196971987 0.0981395565 -0.0012040897 H 0.1201610000 0 H6_0 H -0.6506692691 0.1799153978 -0.3243603087 H 0.1201610000 0 H5_0 H -0.9214574779 0.0873758026 -0.3129727112 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_843 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1304057427 _cell_length_b 13.4477483647 _cell_length_c 22.2013674232 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.6089620739 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1549806495 0.7494681096 -0.8667352891 S2 -0.0456008000 3 C8_0 C -0.3496103733 0.6954614551 -0.8731470811 C3 0.4517458000 2 C11_0 C -0.1328972700 0.7210288118 -0.9415525630 C3 0.0995224000 2 N0_0 N -0.4530208609 0.6947696895 -0.8297056480 N -0.5066723000 2 C9_0 C -0.3947288221 0.6565105531 -0.9319246031 C3 -0.4854364000 2 C1_0 C 0.0252292569 0.7445338529 -0.9649099034 C4 -0.1639421000 3 C10_0 C -0.2702460782 0.6719796561 -0.9700657809 C3 -0.1193350000 2 C2_0 C -0.4205868896 0.7079097370 -0.7677876673 C3 0.4659746000 2 H0_0 H -0.5778051476 0.6800308133 -0.8439410921 H 0.3325750000 0 C0_0 C -0.5437954864 0.6036708749 -0.9490867881 C2 0.5043514000 1 H1_0 H 0.1259162243 0.6944099700 -0.9452227916 H 0.0677642000 0 H2_0 H 0.0672497790 0.8211387218 -0.9546211143 H 0.0677642000 0 H3_0 H 0.0085001297 0.7348301923 -1.0145186885 H 0.0677642000 0 H8_0 H -0.2811493382 0.6425083422 -1.0161015018 H 0.1201610000 0 C3_0 C -0.5543117712 0.7115199971 -0.7323557982 C3 -0.3694294000 2 C7_0 C -0.2576320904 0.7170041869 -0.7358136623 C3 -0.1393062000 2 N2_0 N -0.6674931025 0.5586369481 -0.9618526756 N -0.4826460000 1 N1_0 N -0.7254968282 0.7045029010 -0.7593093351 N 0.6580224000 2 C4_0 C -0.5224135177 0.7210881209 -0.6686603974 C3 -0.0094750000 2 C6_0 C -0.2290118671 0.7271417679 -0.6730526665 C3 -0.1201610000 2 H7_0 H -0.1507185678 0.7127379079 -0.7599178488 H 0.1201610000 0 O0_0 O -0.8369185869 0.7167749117 -0.7271112680 O1 -0.3770620000 2 O1_0 O -0.7607561650 0.6860721840 -0.8158919037 O1 -0.3770620000 2 C5_0 C -0.3611268012 0.7285822182 -0.6389312950 C3 -0.1201610000 2 H4_0 H -0.6277202000 0.7204335394 -0.6436539810 H 0.1201610000 0 H6_0 H -0.1007655060 0.7332091566 -0.6505455680 H 0.1201610000 0 H5_0 H -0.3376326037 0.7342339923 -0.5894805469 H 0.1201610000 0 H1_1 H -0.4499543768 0.8894888696 -0.8955201206 H 0.0677642000 0 C1_1 C -0.5278368930 0.9397338868 -0.9265560972 C4 -0.1639421000 3 C11_1 C -0.6852788559 0.9652658749 -0.9031059966 C3 0.0995224000 2 H2_1 H -0.5558938220 0.9033776789 -0.9712443013 H 0.0677642000 0 H3_1 H -0.4535953362 1.0067909331 -0.9314496386 H 0.0677642000 0 S0_1 S -0.7063913445 0.9372528608 -0.8284596439 S2 -0.0456008000 3 C10_1 C -0.8248409427 1.0120255901 -0.9319784206 C3 -0.1193350000 2 C8_1 C -0.9040377857 0.9863118330 -0.8351148310 C3 0.4517458000 2 C9_1 C -0.9507272447 1.0250383732 -0.8940378911 C3 -0.4854364000 2 H8_1 H -0.8377843754 1.0381529875 -0.9788088515 H 0.1201610000 0 N0_1 N -1.0064668792 0.9856220688 -0.7914909848 N -0.5066723000 2 C0_1 C -1.1013687804 1.0762197687 -0.9116374876 C2 0.5043514000 1 C2_1 C -0.9738852899 0.9704238653 -0.7297638029 C3 0.4659746000 2 H0_1 H -1.1323767573 0.9970086978 -0.8057255783 H 0.3325750000 0 N2_1 N -1.2254966478 1.1202161469 -0.9261345431 N -0.4826460000 1 C3_1 C -1.1079140446 0.9665813483 -0.6945304772 C3 -0.3694294000 2 C7_1 C -0.8112685572 0.9596836401 -0.6976718054 C3 -0.1393062000 2 N1_1 N -1.2789504332 0.9718181296 -0.7216969135 N 0.6580224000 2 C4_1 C -1.0763169207 0.9572733240 -0.6307609660 C3 -0.0094750000 2 C6_1 C -0.7834531203 0.9476586559 -0.6350465594 C3 -0.1201610000 2 H7_1 H -0.7038682656 0.9632607586 -0.7215311467 H 0.1201610000 0 O0_1 O -1.3904190666 0.9635136357 -0.6892087925 O1 -0.3770620000 2 O1_1 O -1.3144645694 0.9847251631 -0.7789748452 O1 -0.3770620000 2 C5_1 C -0.9155820460 0.9475917118 -0.6008358364 C3 -0.1201610000 2 H4_1 H -1.1820184862 0.9595767848 -0.6059967099 H 0.1201610000 0 H6_1 H -0.6556855763 0.9397813795 -0.6122811759 H 0.1201610000 0 H5_1 H -0.8903139460 0.9415204936 -0.5514061855 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_844 _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 14.7172879482 _cell_length_b 10.5234852607 _cell_length_c 15.6840520149 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1137676898 0.0868733361 0.8541279193 S2 -0.0456008000 3 C8_0 C -0.1384486180 0.0261283700 0.9537966742 C3 0.4517458000 2 C11_0 C -0.1768412875 -0.0285996393 0.8012235850 C3 0.0995224000 2 N0_0 N -0.1059945123 0.0688909186 1.0304138532 N -0.5066723000 2 C9_0 C -0.1960865454 -0.0796701634 0.9453759424 C3 -0.4854364000 2 C1_0 C -0.1763285958 -0.0313690142 0.7062924103 C4 -0.1639421000 3 C10_0 C -0.2171256222 -0.1087638488 0.8584562891 C3 -0.1193350000 2 C2_0 C -0.0509175597 0.1692017637 1.0513430212 C3 0.4659746000 2 H0_0 H -0.1262952290 0.0197302018 1.0845019143 H 0.3325750000 0 C0_0 C -0.2253394136 -0.1519176123 1.0158030295 C2 0.5043514000 1 H1_0 H -0.1064504126 -0.0411569712 0.6821726186 H 0.0677642000 0 H2_0 H -0.2051144827 0.0557098224 0.6786953720 H 0.0677642000 0 H3_0 H -0.2156856763 -0.1127370570 0.6830398793 H 0.0677642000 0 H8_0 H -0.2596179269 -0.1887798752 0.8399878857 H 0.1201610000 0 C3_0 C -0.0287595371 0.1938040144 1.1390098715 C3 -0.3694294000 2 C7_0 C -0.0129534342 0.2525678948 0.9903440850 C3 -0.1393062000 2 N2_0 N -0.2481919711 -0.2111164023 1.0753635530 N -0.4826460000 1 N1_0 N -0.0613413654 0.1158588666 1.2074740913 N 0.6580224000 2 C4_0 C 0.0278316236 0.2960714273 1.1616310851 C3 -0.0094750000 2 C6_0 C 0.0434014818 0.3517873229 1.0141256244 C3 -0.1201610000 2 H7_0 H -0.0272141581 0.2400662004 0.9228979133 H 0.1201610000 0 O0_0 O -0.0412697404 0.1436762694 1.2825164715 O1 -0.3770620000 2 O1_0 O -0.1093677049 0.0188882475 1.1909297010 O1 -0.3770620000 2 C5_0 C 0.0641788564 0.3749670131 1.1000886808 C3 -0.1201610000 2 H4_0 H 0.0432008956 0.3106838390 1.2287354806 H 0.1201610000 0 H6_0 H 0.0717990214 0.4123411242 0.9644757671 H 0.1201610000 0 H5_0 H 0.1077617038 0.4536882422 1.1188961652 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_845 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 12.4704898461 _cell_length_b 10.5681322888 _cell_length_c 18.5482985458 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.1873800796 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2903569034 0.9808857960 -0.6751943581 S2 -0.0456008000 3 C8_0 C 0.3979951950 0.9020440697 -0.6507556467 C3 0.4517458000 2 C11_0 C 0.2423325905 0.8447275989 -0.7098262273 C3 0.0995224000 2 N0_0 N 0.4789274535 0.9542038585 -0.6214142022 N -0.5066723000 2 C9_0 C 0.3943663888 0.7729724538 -0.6678807049 C3 -0.4854364000 2 C1_0 C 0.1438288899 0.8495750487 -0.7421082804 C4 -0.1639421000 3 C10_0 C 0.3059709614 0.7429192287 -0.7016339317 C3 -0.1193350000 2 C2_0 C 0.4906002760 1.0729650578 -0.5943689673 C3 0.4659746000 2 H0_0 H 0.5450905420 0.8964990980 -0.6184824133 H 0.3325750000 0 C0_0 C 0.4704157020 0.6835208617 -0.6535237094 C2 0.5043514000 1 H1_0 H 0.1127313567 0.7533033372 -0.7459481633 H 0.0677642000 0 H2_0 H 0.1644625201 0.8896365932 -0.7985044965 H 0.0677642000 0 H3_0 H 0.0776467488 0.9070050316 -0.7077693823 H 0.0677642000 0 H8_0 H 0.2912918013 0.6479053671 -0.7195086538 H 0.1201610000 0 C3_0 C 0.5870316714 1.1040384139 -0.5683260134 C3 -0.3694294000 2 C7_0 C 0.4103585128 1.1692336516 -0.5889903483 C3 -0.1393062000 2 N2_0 N 0.5340079857 0.6094326212 -0.6418243079 N -0.4826460000 1 N1_0 N 0.6724854615 1.0145339076 -0.5670940568 N 0.6580224000 2 C4_0 C 0.6015787361 1.2264563355 -0.5424250109 C3 -0.0094750000 2 C6_0 C 0.4262866276 1.2889559275 -0.5629936672 C3 -0.1201610000 2 H7_0 H 0.3327208005 1.1493632757 -0.6037151627 H 0.1201610000 0 O0_0 O 0.6673127389 0.9044399136 -0.5936981551 O1 -0.3770620000 2 O1_0 O 0.7510589720 1.0455189922 -0.5398018284 O1 -0.3770620000 2 C5_0 C 0.5232131555 1.3188938858 -0.5406846127 C3 -0.1201610000 2 H4_0 H 0.6765879255 1.2463002147 -0.5244234728 H 0.1201610000 0 H6_0 H 0.3620279696 1.3601969088 -0.5596522189 H 0.1201610000 0 H5_0 H 0.5369457069 1.4136102617 -0.5219999650 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 12.5668216393 _cell_length_b 15.2461012079 _cell_length_c 15.3290759353 _cell_angle_alpha 90.0000000000 _cell_angle_beta 54.1171878752 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2633545390 0.4433746668 0.6097005192 S2 -0.0456008000 3 C8_0 C -1.3779239371 0.3692137605 0.6262299243 C3 0.4517458000 2 C11_0 C -1.1580703278 0.3611392059 0.5958366483 C3 0.0995224000 2 N0_0 N -1.4914077238 0.3873431191 0.6363333937 N -0.5066723000 2 C9_0 C -1.3343043202 0.2832611213 0.6211016421 C3 -0.4854364000 2 C1_0 C -1.0306158017 0.3848581167 0.5763192470 C4 -0.1639421000 3 C10_0 C -1.2095637519 0.2800081957 0.6040888868 C3 -0.1193350000 2 C2_0 C -1.5470826817 0.4652777804 0.6384318524 C3 0.4659746000 2 H0_0 H -1.5374268645 0.3348786866 0.6281604479 H 0.3325750000 0 C0_0 C -1.4085489379 0.2098121508 0.6307696280 C2 0.5043514000 1 H1_0 H -1.0428774153 0.4323222224 0.6355019759 H 0.0677642000 0 H2_0 H -0.9617625100 0.4131954472 0.4956679904 H 0.0677642000 0 H3_0 H -0.9845263388 0.3260410581 0.5816473422 H 0.0677642000 0 H8_0 H -1.1614619077 0.2188450555 0.5992428641 H 0.1201610000 0 C3_0 C -1.6520816393 0.4669517276 0.6265636799 C3 -0.3694294000 2 C7_0 C -1.5062163348 0.5469019354 0.6526312643 C3 -0.1393062000 2 N2_0 N -1.4739542797 0.1504235096 0.6404656966 N -0.4826460000 1 N1_0 N -1.7054656779 0.3887698986 0.6139658314 N 0.6580224000 2 C4_0 C -1.7064463868 0.5467084174 0.6245893394 C3 -0.0094750000 2 C6_0 C -1.5603258317 0.6246230798 0.6490864831 C3 -0.1201610000 2 H7_0 H -1.4340448554 0.5493325509 0.6701238687 H 0.1201610000 0 O0_0 O -1.6555978117 0.3151171829 0.6096751313 O1 -0.3770620000 2 O1_0 O -1.7988695563 0.3943907763 0.6068400522 O1 -0.3770620000 2 C5_0 C -1.6594373885 0.6255899971 0.6332618178 C3 -0.1201610000 2 H4_0 H -1.7862256003 0.5438628257 0.6158529923 H 0.1201610000 0 H6_0 H -1.5257667021 0.6860040056 0.6605710822 H 0.1201610000 0 H5_0 H -1.7011881475 0.6874374572 0.6311025345 H 0.1201610000 0 H6_1 H -1.2520631066 0.5610652367 0.7848254040 H 0.1201610000 0 C6_1 C -1.1806769864 0.6139020459 0.7579051586 C3 -0.1201610000 2 C5_1 C -1.0855359852 0.6099636481 0.7784833195 C3 -0.1201610000 2 C7_1 C -1.1886399049 0.6854155604 0.7063752099 C3 -0.1393062000 2 C4_1 C -0.9994607656 0.6793543856 0.7468909738 C3 -0.0094750000 2 H5_1 H -1.0808349116 0.5541263640 0.8204672866 H 0.1201610000 0 C2_1 C -1.1023162142 0.7575693784 0.6728499143 C3 0.4659746000 2 H7_1 H -1.2671859308 0.6873346071 0.6961115669 H 0.1201610000 0 C3_1 C -1.0050020664 0.7524239446 0.6936647490 C3 -0.3694294000 2 H4_1 H -0.9273442704 0.6790371135 0.7645198732 H 0.1201610000 0 N0_1 N -1.1114095534 0.8311401304 0.6260533503 N -0.5066723000 2 N1_1 N -0.9118443697 0.8214417299 0.6647943421 N 0.6580224000 2 C8_1 C -1.2013142183 0.8560907316 0.6072225406 C3 0.4517458000 2 H0_1 H -1.0411175697 0.8772388787 0.6094574708 H 0.3325750000 0 O0_1 O -0.8276431112 0.8122624290 0.6827292926 O1 -0.3770620000 2 O1_1 O -0.9165045436 0.8907052120 0.6213006066 O1 -0.3770620000 2 S0_1 S -1.2985538947 0.7881961711 0.5905037796 S2 -0.0456008000 3 C9_1 C -1.2216136343 0.9437226648 0.5926096814 C3 -0.4854364000 2 C11_1 C -1.3712651371 0.8757406449 0.5707356388 C3 0.0995224000 2 C0_1 C -1.1561769710 1.0147837343 0.6006912089 C2 0.5043514000 1 C10_1 C -1.3183267928 0.9535181657 0.5723754352 C3 -0.1193350000 2 C1_1 C -1.4782873807 0.8613749430 0.5573224330 C4 -0.1639421000 3 N2_1 N -1.1025775268 1.0741536086 0.6078695687 N -0.4826460000 1 H8_1 H -1.3492789723 1.0170314308 0.5622584688 H 0.1201610000 0 H1_1 H -1.4497573416 0.8144858695 0.4928222454 H 0.0677642000 0 H2_1 H -1.5693590267 0.8374440770 0.6316848896 H 0.0677642000 0 H3_1 H -1.5016304880 0.9237478862 0.5364190668 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_847 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 37.8889745864 _cell_length_b 3.9316779004 _cell_length_c 15.7890727960 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.9131391249 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6629924690 1.0050246279 -0.3043113264 S2 -0.0456008000 3 C8_0 C -0.6484781293 0.9243491273 -0.4096622702 C3 0.4517458000 2 C11_0 C -0.7021900867 1.1899521465 -0.3291427870 C3 0.0995224000 2 N0_0 N -0.6176877286 0.7631197482 -0.4403060517 N -0.5066723000 2 C9_0 C -0.6732777605 1.0460795730 -0.4625611748 C3 -0.4854364000 2 C1_0 C -0.7289307174 1.3107101082 -0.2595596585 C4 -0.1639421000 3 C10_0 C -0.7036193689 1.1960999448 -0.4153705578 C3 -0.1193350000 2 C2_0 C -0.5905535625 0.6278614615 -0.3997578504 C3 0.4659746000 2 H0_0 H -0.6136622295 0.7204910169 -0.5054939959 H 0.3325750000 0 C0_0 C -0.6687026842 1.0172525273 -0.5519339443 C2 0.5043514000 1 H1_0 H -0.7163006404 1.4557126797 -0.2115046104 H 0.0677642000 0 H2_0 H -0.7432723013 1.0967791435 -0.2268011135 H 0.0677642000 0 H3_0 H -0.7486206157 1.4720124611 -0.2860592583 H 0.0677642000 0 H8_0 H -0.7255334030 1.3074302993 -0.4450720205 H 0.1201610000 0 C3_0 C -0.5618386725 0.4532607344 -0.4481349747 C3 -0.3694294000 2 C7_0 C -0.5890567482 0.6487342326 -0.3109652518 C3 -0.1393062000 2 N2_0 N -0.6651385163 0.9912709776 -0.6262860137 N -0.4826460000 1 N1_0 N -0.5612901093 0.3899170340 -0.5378985246 N 0.6580224000 2 C4_0 C -0.5331837972 0.3244675240 -0.4083568229 C3 -0.0094750000 2 C6_0 C -0.5607059125 0.5175119593 -0.2728739370 C3 -0.1201610000 2 H7_0 H -0.6101962022 0.7720157875 -0.2702572732 H 0.1201610000 0 O0_0 O -0.5851154823 0.5190997849 -0.5784926699 O1 -0.3770620000 2 O1_0 O -0.5375238132 0.2057115709 -0.5742696688 O1 -0.3770620000 2 C5_0 C -0.5322952714 0.3581500073 -0.3215778935 C3 -0.1201610000 2 H4_0 H -0.5120129955 0.1942846169 -0.4473402936 H 0.1201610000 0 H6_0 H -0.5608263514 0.5387372866 -0.2040298011 H 0.1201610000 0 H5_0 H -0.5099617276 0.2567994855 -0.2915889684 H 0.1201610000 0 H1_1 H -0.7564012074 1.0464120293 -0.0877843371 H 0.0677642000 0 C1_1 C -0.7670409908 0.8082082886 -0.0588923682 C4 -0.1639421000 3 C11_1 C -0.7937033937 0.8724872095 0.0157310131 C3 0.0995224000 2 H2_1 H -0.7446636633 0.6636409421 -0.0385336180 H 0.0677642000 0 H3_1 H -0.7787458825 0.6658007014 -0.1088520500 H 0.0677642000 0 S0_1 S -0.8339180673 1.0700218458 0.0035395926 S2 -0.0456008000 3 C10_1 C -0.7913817373 0.7911463668 0.0991775324 C3 -0.1193350000 2 C8_1 C -0.8474966586 1.0548637517 0.1113302571 C3 0.4517458000 2 C9_1 C -0.8217176746 0.8923532656 0.1547673438 C3 -0.4854364000 2 H8_1 H -0.7688257870 0.6567769890 0.1204969247 H 0.1201610000 0 N0_1 N -0.8785180074 1.1767605708 0.1527081501 N -0.5066723000 2 C0_1 C -0.8261926834 0.8349121564 0.2432117425 C2 0.5043514000 1 C2_1 C -0.9070942316 1.3387092309 0.1242986141 C3 0.4659746000 2 H0_1 H -0.8816659708 1.1536482950 0.2186503914 H 0.3325750000 0 N2_1 N -0.8303522920 0.7878933004 0.3168751509 N -0.4826460000 1 C3_1 C -0.9355025721 1.4563130133 0.1845966661 C3 -0.3694294000 2 C7_1 C -0.9105073860 1.3983383843 0.0373116291 C3 -0.1393062000 2 N1_1 N -0.9352862519 1.4174278837 0.2750828891 N 0.6580224000 2 C4_1 C -0.9653054317 1.6177475139 0.1568706355 C3 -0.0094750000 2 C6_1 C -0.9401205372 1.5585502826 0.0114575110 C3 -0.1201610000 2 H7_1 H -0.8900165098 1.3134830469 -0.0115457861 H 0.1201610000 0 O0_1 O -0.9597585803 1.5456247035 0.3238680367 O1 -0.3770620000 2 O1_1 O -0.9103277842 1.2531640805 0.3037238745 O1 -0.3770620000 2 C5_1 C -0.9678881869 1.6679521537 0.0712362871 C3 -0.1201610000 2 H4_1 H -0.9862277443 1.7024220751 0.2045569137 H 0.1201610000 0 H6_1 H -0.9415712156 1.5982039226 -0.0564206272 H 0.1201610000 0 H5_1 H -0.9912740300 1.7927033012 0.0512914114 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_848 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9394059447 _cell_length_b 7.1222190329 _cell_length_c 15.6529651768 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.7589397210 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1107198999 0.0841879220 0.6631062946 S2 -0.0456008000 3 C8_0 C -0.0691443428 0.1735228629 0.5784582746 C3 0.4517458000 2 C11_0 C -0.2689255584 0.1077321117 0.5899552025 C3 0.0995224000 2 N0_0 N 0.0481880892 0.1940909099 0.5845962500 N -0.5066723000 2 C9_0 C -0.1759708169 0.2233811613 0.4965737572 C3 -0.4854364000 2 C1_0 C -0.3632250759 0.0426228452 0.6217300764 C4 -0.1639421000 3 C10_0 C -0.2882180676 0.1845129646 0.5044933353 C3 -0.1193350000 2 C2_0 C 0.1634882226 0.1601788775 0.6561591202 C3 0.4659746000 2 H0_0 H 0.0546113241 0.2449382625 0.5247261115 H 0.3325750000 0 C0_0 C -0.1700961136 0.3046979951 0.4167330041 C2 0.5043514000 1 H1_0 H -0.4501034571 0.1216742048 0.5845744130 H 0.0677642000 0 H2_0 H -0.3299188507 0.0604987670 0.6985412416 H 0.0677642000 0 H3_0 H -0.3837321631 -0.1072691535 0.6057294179 H 0.0677642000 0 H8_0 H -0.3801379744 0.2124240530 0.4479271843 H 0.1201610000 0 C3_0 C 0.2723144707 0.1912181270 0.6409258279 C3 -0.3694294000 2 C7_0 C 0.1830032684 0.0950392249 0.7468844039 C3 -0.1393062000 2 N2_0 N -0.1633897800 0.3736453517 0.3511560245 N -0.4826460000 1 N1_0 N 0.2664480689 0.2683660323 0.5545620629 N 0.6580224000 2 C4_0 C 0.3911249439 0.1461446292 0.7117873049 C3 -0.0094750000 2 C6_0 C 0.3007127157 0.0525316990 0.8156527175 C3 -0.1201610000 2 H7_0 H 0.1046590951 0.0777557523 0.7640842572 H 0.1201610000 0 O0_0 O 0.3652243212 0.3086940218 0.5492035423 O1 -0.3770620000 2 O1_0 O 0.1616799790 0.2956125604 0.4848990198 O1 -0.3770620000 2 C5_0 C 0.4057873205 0.0737301382 0.7978444588 C3 -0.1201610000 2 H4_0 H 0.4704437289 0.1695728964 0.6963626572 H 0.1201610000 0 H6_0 H 0.3110454107 0.0039263028 0.8846955104 H 0.1201610000 0 H5_0 H 0.4974853214 0.0333103186 0.8513987595 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_849 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.4271995994 _cell_length_b 26.9889779817 _cell_length_c 5.6790737184 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.7679970429 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8983830016 0.6550370884 -0.5627869886 S2 -0.0456008000 3 C8_0 C -1.1174719879 0.6503566306 -0.4330935184 C3 0.4517458000 2 C11_0 C -0.8878351220 0.6923819609 -0.3194630805 C3 0.0995224000 2 N0_0 N -1.2213243268 0.6230624890 -0.5214660700 N -0.5066723000 2 C9_0 C -1.1795972433 0.6778713926 -0.2078402060 C3 -0.4854364000 2 C1_0 C -0.7191117010 0.7081221024 -0.3154332487 C4 -0.1639421000 3 C10_0 C -1.0476037184 0.7015173677 -0.1470752662 C3 -0.1193350000 2 C2_0 C -1.1871621375 0.5928187220 -0.7279773530 C3 0.4659746000 2 H0_0 H -1.3495878763 0.6218739038 -0.4088556362 H 0.3325750000 0 C0_0 C -1.3529201462 0.6779144911 -0.0524709830 C2 0.5043514000 1 H1_0 H -0.6152090954 0.6967045626 -0.4878386245 H 0.0677642000 0 H2_0 H -0.6960067603 0.6914922065 -0.1541279109 H 0.0677642000 0 H3_0 H -0.7124669711 0.7485349309 -0.2995876918 H 0.0677642000 0 H8_0 H -1.0714911026 0.7237808212 0.0222567613 H 0.1201610000 0 C3_0 C -1.3221858201 0.5652701815 -0.7645834474 C3 -0.3694294000 2 C7_0 C -1.0229054739 0.5873207186 -0.9145008717 C3 -0.1393062000 2 N2_0 N -1.4974696011 0.6760674424 0.0754270714 N -0.4826460000 1 N1_0 N -1.4935967226 0.5653029024 -0.5848743982 N 0.6580224000 2 C4_0 C -1.2906254388 0.5363931913 -0.9824885479 C3 -0.0094750000 2 C6_0 C -0.9944042935 0.5583013788 -1.1270677808 C3 -0.1201610000 2 H7_0 H -0.9150044900 0.6066049755 -0.8954693774 H 0.1201610000 0 O0_0 O -1.5317524367 0.5925650847 -0.3904429145 O1 -0.3770620000 2 O1_0 O -1.6023898093 0.5382734440 -0.6220190351 O1 -0.3770620000 2 C5_0 C -1.1293267927 0.5330775042 -1.1637608957 C3 -0.1201610000 2 H4_0 H -1.3960316209 0.5165765404 -1.0053460277 H 0.1201610000 0 H6_0 H -0.8652092591 0.5553209618 -1.2653821597 H 0.1201610000 0 H5_0 H -1.1088506727 0.5104816564 -1.3308601434 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_850 _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 8.7637363431 _cell_length_b 13.6890088320 _cell_length_c 19.9047583197 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8099045808 0.4070416614 0.4615821448 S2 -0.0456008000 3 C8_0 C 0.6216004044 0.3803895361 0.4427665544 C3 0.4517458000 2 C11_0 C 0.8628435861 0.4120517473 0.3773657799 C3 0.0995224000 2 N0_0 N 0.5031703801 0.3669694176 0.4868900413 N -0.5066723000 2 C9_0 C 0.6032153851 0.3742888991 0.3728630981 C3 -0.4854364000 2 C1_0 C 1.0239102943 0.4318200934 0.3577780882 C4 -0.1639421000 3 C10_0 C 0.7407141385 0.3929574283 0.3367015026 C3 -0.1193350000 2 C2_0 C 0.4977469848 0.3650169662 0.5556026858 C3 0.4659746000 2 H0_0 H 0.3960557611 0.3556951705 0.4662177610 H 0.3325750000 0 C0_0 C 0.4646044273 0.3477842046 0.3422466810 C2 0.5043514000 1 H1_0 H 1.0988217146 0.3694397563 0.3683221101 H 0.0677642000 0 H2_0 H 1.0704034539 0.4955373882 0.3842960142 H 0.0677642000 0 H3_0 H 1.0286686818 0.4462435241 0.3035890242 H 0.0677642000 0 H8_0 H 0.7490384488 0.3889663610 0.2821873514 H 0.1201610000 0 C3_0 C 0.3540005727 0.3571165877 0.5898811814 C3 -0.3694294000 2 C7_0 C 0.6294890371 0.3706934448 0.5963236874 C3 -0.1393062000 2 N2_0 N 0.3501298659 0.3239725033 0.3166357297 N -0.4826460000 1 N1_0 N 0.2110230905 0.3503706119 0.5550816011 N 0.6580224000 2 C4_0 C 0.3474585309 0.3554827891 0.6604147826 C3 -0.0094750000 2 C6_0 C 0.6199260512 0.3693656793 0.6656747466 C3 -0.1201610000 2 H7_0 H 0.7418952011 0.3725603297 0.5732670687 H 0.1201610000 0 O0_0 O 0.2107690029 0.3433819078 0.4915078490 O1 -0.3770620000 2 O1_0 O 0.0896068373 0.3515012048 0.5876853756 O1 -0.3770620000 2 C5_0 C 0.4786945340 0.3617205396 0.6985360439 C3 -0.1201610000 2 H4_0 H 0.2355643996 0.3480103908 0.6833546403 H 0.1201610000 0 H6_0 H 0.7252690684 0.3719993449 0.6945951088 H 0.1201610000 0 H5_0 H 0.4726528221 0.3582952409 0.7531408994 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_851 _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 45.9714966424 _cell_length_b 20.8271134206 _cell_length_c 4.9480265039 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0431021117 -0.3308060523 0.2674641612 S2 -0.0456008000 3 C8_0 C -0.0564046668 -0.3867105885 0.4938734264 C3 0.4517458000 2 C11_0 C -0.0070048973 -0.3492038491 0.3401769873 C3 0.0995224000 2 N0_0 N -0.0849095043 -0.3996303799 0.5517660080 N -0.5066723000 2 C9_0 C -0.0332005385 -0.4181016579 0.6233726093 C3 -0.4854364000 2 C1_0 C 0.0169176955 -0.3151867198 0.1955843158 C4 -0.1639421000 3 C10_0 C -0.0054002121 -0.3962046706 0.5328271200 C3 -0.1193350000 2 C2_0 C -0.1105000475 -0.3788655171 0.4401676280 C3 0.4659746000 2 H0_0 H -0.0888337018 -0.4322482898 0.7064482414 H 0.3325750000 0 C0_0 C -0.0376520232 -0.4660843180 0.8202436364 C2 0.5043514000 1 H1_0 H 0.0159527321 -0.3237455493 -0.0237215391 H 0.0677642000 0 H2_0 H 0.0381249268 -0.3321514868 0.2670438837 H 0.0677642000 0 H3_0 H 0.0161378094 -0.2628850907 0.2260415954 H 0.0677642000 0 H8_0 H 0.0149169389 -0.4159663224 0.6089460856 H 0.1201610000 0 C3_0 C -0.1378008570 -0.4016760680 0.5442315895 C3 -0.3694294000 2 C7_0 C -0.1118850724 -0.3356354249 0.2208651790 C3 -0.1393062000 2 N2_0 N -0.0419996582 -0.5060254406 0.9822416327 N -0.4826460000 1 N1_0 N -0.1396064382 -0.4473405992 0.7595817168 N 0.6580224000 2 C4_0 C -0.1643206207 -0.3800012069 0.4355200952 C3 -0.0094750000 2 C6_0 C -0.1382227454 -0.3151969361 0.1163823409 C3 -0.1201610000 2 H7_0 H -0.0920028054 -0.3175958940 0.1292362865 H 0.1201610000 0 O0_0 O -0.1637269473 -0.4681458524 0.8335120111 O1 -0.3770620000 2 O1_0 O -0.1162768777 -0.4665103751 0.8708753804 O1 -0.3770620000 2 C5_0 C -0.1647330888 -0.3367771577 0.2244877436 C3 -0.1201610000 2 H4_0 H -0.1842175083 -0.3982993575 0.5258620080 H 0.1201610000 0 H6_0 H -0.1380660504 -0.2816954033 -0.0526529882 H 0.1201610000 0 H5_0 H -0.1850909301 -0.3193299243 0.1390430011 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_852 _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 20.2940082638 _cell_length_b 4.2018923709 _cell_length_c 14.0490107634 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8439251600 0.2434598804 0.1892889460 S2 -0.0456008000 3 C8_0 C 0.8461278835 0.4062013389 0.3020203331 C3 0.4517458000 2 C11_0 C 0.9224021375 0.0819535028 0.1993290645 C3 0.0995224000 2 N0_0 N 0.7984006350 0.5851891273 0.3456634626 N -0.5066723000 2 C9_0 C 0.9062037997 0.3311935162 0.3463987295 C3 -0.4854364000 2 C1_0 C 0.9523987299 -0.0848938708 0.1162654948 C4 -0.1639421000 3 C10_0 C 0.9486580925 0.1462438707 0.2870763248 C3 -0.1193350000 2 C2_0 C 0.7379359777 0.6897676525 0.3155608310 C3 0.4659746000 2 H0_0 H 0.8092699908 0.6711164149 0.4131763507 H 0.3325750000 0 C0_0 C 0.9223686200 0.4471616082 0.4375079110 C2 0.5043514000 1 H1_0 H 0.9793041588 0.0833917054 0.0704352624 H 0.0677642000 0 H2_0 H 0.9149885449 -0.2056357606 0.0730023206 H 0.0677642000 0 H3_0 H 0.9879950858 -0.2640173392 0.1400754549 H 0.0677642000 0 H8_0 H 0.9969905080 0.0631769924 0.3096777546 H 0.1201610000 0 C3_0 C 0.6994442732 0.8952002477 0.3753668477 C3 -0.3694294000 2 C7_0 C 0.7102053791 0.6059813055 0.2268531660 C3 -0.1393062000 2 N2_0 N 0.9345260530 0.5546683858 0.5124550177 N -0.4826460000 1 N1_0 N 0.7241638609 1.0231552583 0.4629452676 N 0.6580224000 2 C4_0 C 0.6359693198 0.9922133363 0.3476989341 C3 -0.0094750000 2 C6_0 C 0.6480449571 0.7076821921 0.2003364571 C3 -0.1201610000 2 H7_0 H 0.7373241245 0.4580205312 0.1770161002 H 0.1201610000 0 O0_0 O 0.6918544508 1.2323464528 0.5053242238 O1 -0.3770620000 2 O1_0 O 0.7788817583 0.9252761575 0.4952059105 O1 -0.3770620000 2 C5_0 C 0.6099685861 0.8982723188 0.2613535887 C3 -0.1201610000 2 H4_0 H 0.6089866942 1.1477954878 0.3957785535 H 0.1201610000 0 H6_0 H 0.6290350051 0.6378691377 0.1308982061 H 0.1201610000 0 H5_0 H 0.5613120465 0.9795988810 0.2396179338 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_853 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8809739100 _cell_length_b 20.0904430746 _cell_length_c 15.6534508170 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.2121177466 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6079484964 0.6720944798 0.8447025720 S2 -0.0456008000 3 C8_0 C 0.8496083445 0.6813851013 0.9501499592 C3 0.4517458000 2 C11_0 C 0.5350823469 0.5878321106 0.8587658521 C3 0.0995224000 2 N0_0 N 1.0092599221 0.7381802015 0.9879050972 N -0.5066723000 2 C9_0 C 0.8716256882 0.6203235264 0.9946295760 C3 -0.4854364000 2 C1_0 C 0.3288766358 0.5474890946 0.7855698993 C4 -0.1639421000 3 C10_0 C 0.6928425504 0.5679847498 0.9413538697 C3 -0.1193350000 2 C2_0 C 1.0282723333 0.8013836721 0.9563565604 C3 0.4659746000 2 H0_0 H 1.1542236142 0.7340328957 1.0515456870 H 0.3325750000 0 C0_0 C 1.0596199177 0.6121590675 1.0814250363 C2 0.5043514000 1 H1_0 H 0.1074748212 0.5759270285 0.7474541768 H 0.0677642000 0 H2_0 H 0.2256105335 0.5028045594 0.8117003991 H 0.0677642000 0 H3_0 H 0.4945784103 0.5314555843 0.7403984296 H 0.0677642000 0 H8_0 H 0.6846897570 0.5169696940 0.9638693352 H 0.1201610000 0 C3_0 C 1.2363830227 0.8509120255 1.0100661576 C3 -0.3694294000 2 C7_0 C 0.8511750714 0.8217884119 0.8720360839 C3 -0.1393062000 2 N2_0 N 1.2198722577 0.6052274522 1.1532045369 N -0.4826460000 1 N1_0 N 1.4496589940 0.8361781074 1.0944128402 N 0.6580224000 2 C4_0 C 1.2462802052 0.9167481217 0.9804826483 C3 -0.0094750000 2 C6_0 C 0.8684618645 0.8867272677 0.8437402354 C3 -0.1201610000 2 H7_0 H 0.6926974623 0.7865386825 0.8276455651 H 0.1201610000 0 O0_0 O 1.4336362789 0.7789326755 1.1272977838 O1 -0.3770620000 2 O1_0 O 1.6523103457 0.8798916883 1.1335420740 O1 -0.3770620000 2 C5_0 C 1.0639182181 0.9350757884 0.8983968323 C3 -0.1201610000 2 H4_0 H 1.4034356979 0.9521598177 1.0247877965 H 0.1201610000 0 H6_0 H 0.7226880583 0.8995144751 0.7784072398 H 0.1201610000 0 H5_0 H 1.0733910170 0.9863700834 0.8764469661 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_854 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.3945762369 _cell_length_b 3.9146267780 _cell_length_c 15.6050774885 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.4465713939 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3366410941 0.0856870669 -0.8976125672 S2 -0.0456008000 3 C8_0 C -0.3464865167 0.0195960233 -0.7972788471 C3 0.4517458000 2 C11_0 C -0.2963213603 -0.0968475502 -0.8611672365 C3 0.0995224000 2 N0_0 N -0.3760174780 0.1080186697 -0.7746654665 N -0.5066723000 2 C9_0 C -0.3192574372 -0.1453126146 -0.7380302460 C3 -0.4854364000 2 C1_0 C -0.2729454844 -0.1269158920 -0.9211523945 C4 -0.1639421000 3 C10_0 C -0.2910073763 -0.2069345342 -0.7756032796 C3 -0.1193350000 2 C2_0 C -0.4050252086 0.2723653270 -0.8204028196 C3 0.4659746000 2 H0_0 H -0.3778092411 0.0411445541 -0.7115658267 H 0.3325750000 0 C0_0 C -0.3207637705 -0.2511182483 -0.6528815115 C2 0.5043514000 1 H1_0 H -0.2850078187 -0.2731199291 -0.9809090523 H 0.0677642000 0 H2_0 H -0.2494116677 -0.2583020745 -0.8863482749 H 0.0677642000 0 H3_0 H -0.2659472429 0.1237569724 -0.9429673005 H 0.0677642000 0 H8_0 H -0.2677284993 -0.3352501481 -0.7402144248 H 0.1201610000 0 C3_0 C -0.4330606651 0.3195033886 -0.7803704955 C3 -0.3694294000 2 C7_0 C -0.4093132072 0.4007350110 -0.9071341893 C3 -0.1393062000 2 N2_0 N -0.3224541796 -0.3459645502 -0.5828724315 N -0.4826460000 1 N1_0 N -0.4329124912 0.1874524221 -0.6943750345 N 0.6580224000 2 C4_0 C -0.4628617753 0.4901199045 -0.8258774714 C3 -0.0094750000 2 C6_0 C -0.4388664136 0.5694342372 -0.9507268175 C3 -0.1201610000 2 H7_0 H -0.3891316728 0.3696462044 -0.9413312554 H 0.1201610000 0 O0_0 O -0.4591305020 0.2160949860 -0.6664040412 O1 -0.3770620000 2 O1_0 O -0.4063244433 0.0412108646 -0.6486789607 O1 -0.3770620000 2 C5_0 C -0.4658640528 0.6166531209 -0.9100249829 C3 -0.1201610000 2 H4_0 H -0.4835899782 0.5164988990 -0.7934918617 H 0.1201610000 0 H6_0 H -0.4410012569 0.6660643101 -1.0174544149 H 0.1201610000 0 H5_0 H -0.4889994671 0.7514682911 -0.9438674050 H 0.1201610000 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 11.6047930057 _cell_length_b 14.8078489585 _cell_length_c 17.4207968302 _cell_angle_alpha 90.0000000000 _cell_angle_beta 52.2573352156 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.4323248257 0.6531013213 0.9979841927 S2 -0.0456008000 3 C8_0 C -1.3701999466 0.7626618424 0.9832395018 C3 0.4517458000 2 C11_0 C -1.2748291489 0.6178338651 0.8871065412 C3 0.0995224000 2 N0_0 N -1.4452725518 0.8341895729 1.0440897354 N -0.5066723000 2 C9_0 C -1.2300962101 0.7705733688 0.8945682678 C3 -0.4854364000 2 C1_0 C -1.2580933127 0.5219762923 0.8555703568 C4 -0.1639421000 3 C10_0 C -1.1786718192 0.6879051282 0.8412832944 C3 -0.1193350000 2 C2_0 C -1.5790057329 0.8392017909 1.1333476046 C3 0.4659746000 2 H0_0 H -1.3986654569 0.8974850395 1.0190701558 H 0.3325750000 0 C0_0 C -1.1496905344 0.8517319752 0.8622266054 C2 0.5043514000 1 H1_0 H -1.2605834636 0.4754050270 0.9057278967 H 0.0677642000 0 H2_0 H -1.1531266913 0.5122577156 0.7837210795 H 0.0677642000 0 H3_0 H -1.3458003198 0.5009400560 0.8522460621 H 0.0677642000 0 H8_0 H -1.0719003320 0.6811249851 0.7716019473 H 0.1201610000 0 C3_0 C -1.6431825071 0.9252343504 1.1767134496 C3 -0.3694294000 2 C7_0 C -1.6601756666 0.7620444182 1.1876587441 C3 -0.1393062000 2 N2_0 N -1.0819279934 0.9188079381 0.8359110119 N -0.4826460000 1 N1_0 N -1.5699278020 1.0091136633 1.1326860096 N 0.6580224000 2 C4_0 C -1.7828219563 0.9310424308 1.2665196740 C3 -0.0094750000 2 C6_0 C -1.7968714857 0.7692656544 1.2764527978 C3 -0.1201610000 2 H7_0 H -1.6128769761 0.6951680197 1.1619304620 H 0.1201610000 0 O0_0 O -1.4390082621 1.0079313889 1.0552702206 O1 -0.3770620000 2 O1_0 O -1.6348869342 1.0813905598 1.1711997223 O1 -0.3770620000 2 C5_0 C -1.8604890258 0.8540202881 1.3163016124 C3 -0.1201610000 2 H4_0 H -1.8266333410 0.9979413198 1.2956260772 H 0.1201610000 0 H6_0 H -1.8529169598 0.7072320023 1.3154676038 H 0.1201610000 0 H5_0 H -1.9680553867 0.8602520738 1.3860420029 H 0.1201610000 0 C8_1 C -1.6414234111 0.6623349608 0.9004689146 C3 0.4517458000 2 S0_1 S -1.6317124951 0.7745006349 0.9220466288 S2 -0.0456008000 3 N0_1 N -1.5334876249 0.6124882189 0.8219310409 N -0.5066723000 2 C9_1 C -1.7762833319 0.6259901785 0.9779714265 C3 -0.4854364000 2 C11_1 C -1.8051645960 0.7746818319 1.0320036669 C3 0.0995224000 2 C2_1 C -1.4053996572 0.6389929512 0.7357688127 C3 0.4659746000 2 H0_1 H -1.5468868703 0.5431723238 0.8254449339 H 0.3325750000 0 C0_1 C -1.8145625967 0.5354734986 0.9793185769 C2 0.5043514000 1 C10_1 C -1.8679471404 0.6909610858 1.0522248925 C3 -0.1193350000 2 C1_1 C -1.8643686874 0.8606211637 1.0881969509 C4 -0.1639421000 3 C3_1 C -1.3008237333 0.5732886671 0.6679880090 C3 -0.3694294000 2 C7_1 C -1.3694677452 0.7306225356 0.7085313074 C3 -0.1393062000 2 N2_1 N -1.8432378017 0.4596946906 0.9790114636 N -0.4826460000 1 H8_1 H -1.9770219414 0.6751479346 1.1172259855 H 0.1201610000 0 H1_1 H -1.9821884938 0.8645465116 1.1262636360 H 0.0677642000 0 H2_1 H -1.8441884239 0.8665138668 1.1419790296 H 0.0677642000 0 H3_1 H -1.8144881279 0.9198076590 1.0408565834 H 0.0677642000 0 N1_1 N -1.3211776661 0.4782044232 0.6866760480 N 0.6580224000 2 C4_1 C -1.1701695334 0.6001185251 0.5791135367 C3 -0.0094750000 2 C6_1 C -1.2401209298 0.7556484228 0.6210061124 C3 -0.1201610000 2 H7_1 H -1.4460160063 0.7836018078 0.7552310041 H 0.1201610000 0 O0_1 O -1.2178038760 0.4257928306 0.6318182127 O1 -0.3770620000 2 O1_1 O -1.4443907315 0.4491512576 0.7595923230 O1 -0.3770620000 2 C5_1 C -1.1392029498 0.6903106156 0.5554687788 C3 -0.1201610000 2 H4_1 H -1.0953632400 0.5479075139 0.5294547306 H 0.1201610000 0 H6_1 H -1.2183034147 0.8270577839 0.6020475052 H 0.1201610000 0 H5_1 H -1.0376415680 0.7101282272 0.4866311339 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_856 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1549717189 _cell_length_b 12.1091544878 _cell_length_c 14.5745512732 _cell_angle_alpha 66.3508749838 _cell_angle_beta 94.7219580808 _cell_angle_gamma 69.9824373182 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0124089883 0.9916801808 0.1635474135 S2 -0.0456008000 3 C8_0 C 0.2220120185 0.9683136448 0.1387016033 C3 0.4517458000 2 C11_0 C -0.0131207795 1.1345129331 0.1736017259 C3 0.0995224000 2 N0_0 N 0.3352814716 0.8642592316 0.1265970048 N -0.5066723000 2 C9_0 C 0.2686732841 1.0702667182 0.1373779783 C3 -0.4854364000 2 C1_0 C -0.1775770939 1.2079426908 0.1975729366 C4 -0.1639421000 3 C10_0 C 0.1332564383 1.1634503661 0.1573109860 C3 -0.1193350000 2 C2_0 C 0.3096449222 0.7644187764 0.1146427429 C3 0.4659746000 2 H0_0 H 0.4654799498 0.8568356706 0.1256826548 H 0.3325750000 0 C0_0 C 0.4341485087 1.0761208775 0.1218176440 C2 0.5043514000 1 H1_0 H -0.1735637240 1.2999098699 0.1923951231 H 0.0677642000 0 H2_0 H -0.1849539088 1.1495266553 0.2763262092 H 0.0677642000 0 H3_0 H -0.3012689409 1.2317536075 0.1436730382 H 0.0677642000 0 H8_0 H 0.1450256092 1.2491875833 0.1595164392 H 0.1201610000 0 C3_0 C 0.4560379645 0.6644131124 0.1061678752 C3 -0.3694294000 2 C7_0 C 0.1420154124 0.7539213411 0.1085569849 C3 -0.1393062000 2 N2_0 N 0.5730365998 1.0799833633 0.1104668714 N -0.4826460000 1 N1_0 N 0.6335229219 0.6618445582 0.1109645674 N 0.6580224000 2 C4_0 C 0.4297705954 0.5637504943 0.0904716091 C3 -0.0094750000 2 C6_0 C 0.1189602703 0.6545415233 0.0925032176 C3 -0.1201610000 2 H7_0 H 0.0259523628 0.8263968387 0.1146161085 H 0.1201610000 0 O0_0 O 0.6673806670 0.7483500649 0.1265258923 O1 -0.3770620000 2 O1_0 O 0.7527778361 0.5738684365 0.0995995421 O1 -0.3770620000 2 C5_0 C 0.2631616107 0.5584796996 0.0828083311 C3 -0.1201610000 2 H4_0 H 0.5454076563 0.4911704564 0.0842257957 H 0.1201610000 0 H6_0 H -0.0131278919 0.6511280727 0.0880002761 H 0.1201610000 0 H5_0 H 0.2436583604 0.4817091700 0.0683216385 H 0.1201610000 0 H6_1 H -0.0982631156 0.8176538990 0.3589426782 H 0.1201610000 0 C6_1 C -0.1920887294 0.7704985705 0.3655994940 C3 -0.1201610000 2 C5_1 C -0.3683476417 0.8339769138 0.3709844117 C3 -0.1201610000 2 C7_1 C -0.1324994743 0.6464271740 0.3701582024 C3 -0.1393062000 2 C4_1 C -0.4858835306 0.7735182222 0.3773008986 C3 -0.0094750000 2 H5_1 H -0.4119603855 0.9297250034 0.3706485974 H 0.1201610000 0 C2_1 C -0.2476915467 0.5803141707 0.3783061747 C3 0.4659746000 2 H7_1 H 0.0071038154 0.5995749052 0.3693757315 H 0.1201610000 0 C3_1 C -0.4297013968 0.6492052552 0.3787745205 C3 -0.3694294000 2 H4_1 H -0.6230456593 0.8192193169 0.3822494175 H 0.1201610000 0 N0_1 N -0.1923677222 0.4560052372 0.3857066255 N -0.5066723000 2 N1_1 N -0.5634063747 0.5971380584 0.3795655451 N 0.6580224000 2 C8_1 C -0.0316831808 0.3735146098 0.3819129961 C3 0.4517458000 2 H0_1 H -0.2925189555 0.4213212200 0.3977205498 H 0.3325750000 0 O0_1 O -0.5168923618 0.4808955220 0.3888345775 O1 -0.3770620000 2 O1_1 O -0.7231041643 0.6665143891 0.3705407401 O1 -0.3770620000 2 S0_1 S 0.1328852253 0.4176623695 0.3316828930 S2 -0.0456008000 3 C9_1 C 0.0170044160 0.2377669420 0.4156497411 C3 -0.4854364000 2 C11_1 C 0.2647852805 0.2583837275 0.3532319976 C3 0.0995224000 2 C0_1 C -0.0871612033 0.1738757347 0.4676151778 C2 0.5043514000 1 C10_1 C 0.1850697244 0.1741511117 0.3976229083 C3 -0.1193350000 2 C1_1 C 0.4428230947 0.2289946552 0.3269370753 C4 -0.1639421000 3 N2_1 N -0.1754098169 0.1238207534 0.5126480875 N -0.4826460000 1 H8_1 H 0.2415526157 0.0693487829 0.4182136188 H 0.1201610000 0 H1_1 H 0.4696687756 0.1539614720 0.2993324405 H 0.0677642000 0 H2_1 H 0.5536530361 0.1913939801 0.3947445606 H 0.0677642000 0 H3_1 H 0.4470330856 0.3174165741 0.2659383766 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_857 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8285541250 _cell_length_b 22.1277716581 _cell_length_c 14.1865817346 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.8226636167 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6049708133 0.3586268605 0.2435640713 S2 -0.0456008000 3 C8_0 C -0.6924345995 0.3520222020 0.3592609909 C3 0.4517458000 2 C11_0 C -0.6577473786 0.4363647752 0.2433976191 C3 0.0995224000 2 N0_0 N -0.6735717308 0.2984084095 0.4093444149 N -0.5066723000 2 C9_0 C -0.7537191627 0.4089164154 0.3966995958 C3 -0.4854364000 2 C1_0 C -0.6304871225 0.4714710555 0.1547929106 C4 -0.1639421000 3 C10_0 C -0.7322578168 0.4566361144 0.3297139646 C3 -0.1193350000 2 C2_0 C -0.7242957332 0.2410076302 0.3729872547 C3 0.4659746000 2 H0_0 H -0.5759286184 0.2988798639 0.4806779722 H 0.3325750000 0 C0_0 C -0.8367577287 0.4168552970 0.4897952286 C2 0.5043514000 1 H1_0 H -0.7142118636 0.5182579898 0.1641069254 H 0.0677642000 0 H2_0 H -0.7973100893 0.4518768350 0.0930690124 H 0.0677642000 0 H3_0 H -0.3591957284 0.4720994052 0.1375893722 H 0.0677642000 0 H8_0 H -0.7783907023 0.5037596169 0.3463446242 H 0.1201610000 0 C3_0 C -0.5939271665 0.1890105247 0.4264848363 C3 -0.3694294000 2 C7_0 C -0.9058955108 0.2305573163 0.2807960862 C3 -0.1393062000 2 N2_0 N -0.9092153085 0.4224835189 0.5668647755 N -0.4826460000 1 N1_0 N -0.4000345902 0.1935290294 0.5198071750 N 0.6580224000 2 C4_0 C -0.6381220331 0.1307220198 0.3869774089 C3 -0.0094750000 2 C6_0 C -0.9457209844 0.1729866419 0.2432668248 C3 -0.1201610000 2 H7_0 H -1.0207825657 0.2683947929 0.2384149162 H 0.1201610000 0 O0_0 O -0.3872853761 0.2438086441 0.5628124384 O1 -0.3770620000 2 O1_0 O -0.2445282451 0.1479444316 0.5566717696 O1 -0.3770620000 2 C5_0 C -0.8086203648 0.1224566850 0.2958833049 C3 -0.1201610000 2 H4_0 H -0.5303645181 0.0930967750 0.4309111460 H 0.1201610000 0 H6_0 H -1.0870258923 0.1667666665 0.1720175528 H 0.1201610000 0 H5_0 H -0.8365801301 0.0776993541 0.2639766765 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_858 _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 10.8206538140 _cell_length_b 7.0188216958 _cell_length_c 15.7945509322 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.5671847490 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7620395100 0.9002155288 0.0167257435 S2 -0.0456008000 3 C8_0 C -0.6262969893 0.9626648657 0.0621535466 C3 0.4517458000 2 C11_0 C -0.8447701137 0.8819220955 0.1142468989 C3 0.0995224000 2 N0_0 N -0.5119694974 0.9831338049 0.0202249446 N -0.5066723000 2 C9_0 C -0.6465405563 0.9722046073 0.1505513997 C3 -0.4854364000 2 C1_0 C -0.9765769692 0.8191097091 0.1173992454 C4 -0.1639421000 3 C10_0 C -0.7708700230 0.9245725842 0.1789882405 C3 -0.1193350000 2 C2_0 C -0.4815568832 0.9961450204 -0.0653167333 C3 0.4659746000 2 H0_0 H -0.4347502952 0.9641546534 0.0548285675 H 0.3325750000 0 C0_0 C -0.5515119956 1.0197066263 0.2040672196 C2 0.5043514000 1 H1_0 H -1.0319866638 0.8979853795 0.0730615309 H 0.0677642000 0 H2_0 H -1.0190275947 0.8369118119 0.1816365740 H 0.0677642000 0 H3_0 H -0.9829486403 0.6672610863 0.1006448858 H 0.0677642000 0 H8_0 H -0.8026450126 0.9182306472 0.2456227201 H 0.1201610000 0 C3_0 C -0.3573080446 0.9652628375 -0.0989319674 C3 -0.3694294000 2 C7_0 C -0.5698965414 1.0433821526 -0.1240389209 C3 -0.1393062000 2 N2_0 N -0.4716306674 1.0611903166 0.2474847463 N -0.4826460000 1 N1_0 N -0.2581965047 0.9175348164 -0.0462378694 N 0.6580224000 2 C4_0 C -0.3268764963 0.9818240299 -0.1863740340 C3 -0.0094750000 2 C6_0 C -0.5381829590 1.0565222079 -0.2100108950 C3 -0.1201610000 2 H7_0 H -0.6638051059 1.0792095991 -0.1011402833 H 0.1201610000 0 O0_0 O -0.2785938223 0.9169047291 0.0336497355 O1 -0.3770620000 2 O1_0 O -0.1542146611 0.8782973418 -0.0798598545 O1 -0.3770620000 2 C5_0 C -0.4160510943 1.0263277777 -0.2421214254 C3 -0.1201610000 2 H4_0 H -0.2307118365 0.9607987048 -0.2082360348 H 0.1201610000 0 H6_0 H -0.6101594819 1.0965715472 -0.2519445618 H 0.1201610000 0 H5_0 H -0.3899753708 1.0438193491 -0.3093044425 H 0.1201610000 0 H1_1 H -0.8604205374 0.9415642293 -0.1742603187 H 0.0677642000 0 C1_1 C -0.8632920786 0.7914518367 -0.1942791732 C4 -0.1639421000 3 C11_1 C -0.8869008664 0.7767602655 -0.2861295602 C3 0.0995224000 2 H2_1 H -0.7739338235 0.7251142531 -0.1829272673 H 0.0677642000 0 H3_1 H -0.9354983978 0.7203993900 -0.1540086191 H 0.0677642000 0 S0_1 S -1.0376585983 0.7823303438 -0.3186644151 S2 -0.0456008000 3 C10_1 C -0.8034497996 0.7606314762 -0.3543604963 C3 -0.1193350000 2 C8_1 C -0.9903083201 0.7609876529 -0.4244927190 C3 0.4517458000 2 C9_1 C -0.8604688637 0.7520973391 -0.4336185577 C3 -0.4854364000 2 H8_1 H -0.7041104016 0.7500363717 -0.3479376494 H 0.1201610000 0 N0_1 N -1.0624031512 0.7598222212 -0.4928060023 N -0.5066723000 2 C0_1 C -0.7988941892 0.7370767454 -0.5144310003 C2 0.5043514000 1 C2_1 C -1.1880681066 0.7529423704 -0.4990759535 C3 0.4659746000 2 H0_1 H -1.0168565355 0.7713888813 -0.5524506097 H 0.3325750000 0 N2_1 N -0.7523361218 0.7263070406 -0.5832236198 N -0.4826460000 1 C3_1 C -1.2388176931 0.7737773664 -0.5803121237 C3 -0.3694294000 2 C7_1 C -1.2730318294 0.7250979377 -0.4288134963 C3 -0.1393062000 2 N1_1 N -1.1628792459 0.7838623726 -0.6579546032 N 0.6580224000 2 C4_1 C -1.3674615254 0.7831387664 -0.5874038746 C3 -0.0094750000 2 C6_1 C -1.3994984814 0.7276923934 -0.4375649688 C3 -0.1201610000 2 H7_1 H -1.2389276389 0.6974783181 -0.3666271249 H 0.1201610000 0 O0_1 O -1.0458771817 0.7889663674 -0.6550657219 O1 -0.3770620000 2 O1_1 O -1.2129442787 0.7855849886 -0.7268196524 O1 -0.3770620000 2 C5_1 C -1.4477649964 0.7617889622 -0.5167616681 C3 -0.1201610000 2 H4_1 H -1.4013390093 0.8118524080 -0.6495977494 H 0.1201610000 0 H6_1 H -1.4611111106 0.7022697494 -0.3815099690 H 0.1201610000 0 H5_1 H -1.5470303538 0.7694769348 -0.5235150035 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 9.3630238029 _cell_length_b 8.9959747883 _cell_length_c 14.8276966072 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.1320567137 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5065400675 0.2747655950 0.4011826254 S2 -0.0456008000 3 C8_0 C -0.5595276466 0.4589819904 0.3988624492 C3 0.4517458000 2 C11_0 C -0.6775953435 0.2200543727 0.4683181149 C3 0.0995224000 2 N0_0 N -0.4756165052 0.5754779357 0.3561705315 N -0.5066723000 2 C9_0 C -0.7056828811 0.4757368684 0.4499732922 C3 -0.4854364000 2 C1_0 C -0.7115284807 0.0607891511 0.4910381332 C4 -0.1639421000 3 C10_0 C -0.7702894247 0.3391815813 0.4888542545 C3 -0.1193350000 2 C2_0 C -0.3372692132 0.5819993694 0.2987243446 C3 0.4659746000 2 H0_0 H -0.5218221574 0.6805569686 0.3678178089 H 0.3325750000 0 C0_0 C -0.7828284295 0.6114009272 0.4587162687 C2 0.5043514000 1 H1_0 H -0.6402115706 0.0119265121 0.5321964735 H 0.0677642000 0 H2_0 H -0.6993374258 -0.0071316291 0.4283052800 H 0.0677642000 0 H3_0 H -0.8260696271 0.0516183492 0.5307258291 H 0.0677642000 0 H8_0 H -0.8844492852 0.3294815036 0.5275722874 H 0.1201610000 0 C3_0 C -0.2706535693 0.7233189450 0.2694341897 C3 -0.3694294000 2 C7_0 C -0.2532092798 0.4545003985 0.2650026209 C3 -0.1393062000 2 N2_0 N -0.8496765549 0.7227532623 0.4660967583 N -0.4826460000 1 N1_0 N -0.3432028789 0.8621133681 0.2970021359 N 0.6580224000 2 C4_0 C -0.1287592847 0.7319671467 0.2107013879 C3 -0.0094750000 2 C6_0 C -0.1137652038 0.4659568565 0.2068883859 C3 -0.1201610000 2 H7_0 H -0.2996486874 0.3443041504 0.2819359973 H 0.1201610000 0 O0_0 O -0.4766377167 0.8615564934 0.3426654947 O1 -0.3770620000 2 O1_0 O -0.2748243505 0.9808557139 0.2760633990 O1 -0.3770620000 2 C5_0 C -0.0495358608 0.6049668145 0.1797207484 C3 -0.1201610000 2 H4_0 H -0.0848747871 0.8418229950 0.1896595259 H 0.1201610000 0 H6_0 H -0.0556415314 0.3641581019 0.1804461170 H 0.1201610000 0 H5_0 H 0.0593886789 0.6138525201 0.1333665278 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_860 _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 34.4149078802 _cell_length_b 3.9223529819 _cell_length_c 8.7773285475 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8946840258 0.8796134477 0.4285990470 S2 -0.0456008000 3 C8_0 C 0.9007133473 0.9795509253 0.6188178715 C3 0.4517458000 2 C11_0 C 0.9392398467 1.0531977851 0.3779260189 C3 0.0995224000 2 N0_0 N 0.8763485689 0.8967423918 0.7375616122 N -0.5066723000 2 C9_0 C 0.9360543048 1.1520395175 0.6397871565 C3 -0.4854364000 2 C1_0 C 0.9522780100 1.0530503585 0.2164437804 C4 -0.1639421000 3 C10_0 C 0.9577131072 1.1877735641 0.5020928640 C3 -0.1193350000 2 C2_0 C 0.8411916673 0.7349802715 0.7405413260 C3 0.4659746000 2 H0_0 H 0.8864498006 0.9456970421 0.8465838230 H 0.3325750000 0 C0_0 C 0.9479311211 1.2930693456 0.7797764768 C2 0.5043514000 1 H1_0 H 0.9816146264 1.1608567657 0.2098830241 H 0.0677642000 0 H2_0 H 0.9332206555 1.2078752850 0.1439840949 H 0.0677642000 0 H3_0 H 0.9527976739 0.7966364721 0.1663160811 H 0.0677642000 0 H8_0 H 0.9858462104 1.3139033112 0.4951330111 H 0.1201610000 0 C3_0 C 0.8230263396 0.6478220215 0.8827264598 C3 -0.3694294000 2 C7_0 C 0.8207255176 0.6431664688 0.6065453080 C3 -0.1393062000 2 N2_0 N 0.9575960731 1.4252584877 0.8932511375 N -0.4826460000 1 N1_0 N 0.8401245899 0.7249091227 1.0281026567 N 0.6580224000 2 C4_0 C 0.7867904485 0.4825607716 0.8857445920 C3 -0.0094750000 2 C6_0 C 0.7850689952 0.4817701263 0.6129006124 C3 -0.1201610000 2 H7_0 H 0.8327865496 0.7033099910 0.4952707821 H 0.1201610000 0 O0_0 O 0.8716619575 0.8910155320 1.0320001283 O1 -0.3770620000 2 O1_0 O 0.8235856308 0.6283355184 1.1469620512 O1 -0.3770620000 2 C5_0 C 0.7674229445 0.4014634112 0.7528260029 C3 -0.1201610000 2 H4_0 H 0.7747487990 0.4210462731 0.9969772282 H 0.1201610000 0 H6_0 H 0.7706555786 0.4156439827 0.5062875219 H 0.1201610000 0 H5_0 H 0.7391317517 0.2770455417 0.7556756556 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_861 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2690855259 _cell_length_b 8.5069931236 _cell_length_c 18.6499398314 _cell_angle_alpha 94.4910263499 _cell_angle_beta 85.8006975214 _cell_angle_gamma 114.6299729525 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3432128505 0.0578866864 0.2826573652 S2 -0.0456008000 3 C8_0 C 0.4995004081 0.2683320836 0.2971828772 C3 0.4517458000 2 C11_0 C 0.2392764736 0.0550296344 0.3673983053 C3 0.0995224000 2 N0_0 N 0.6407321437 0.3604478265 0.2518740940 N -0.5066723000 2 C9_0 C 0.4683825667 0.3334376532 0.3658042838 C3 -0.4854364000 2 C1_0 C 0.0830777302 -0.1027853430 0.3902483342 C4 -0.1639421000 3 C10_0 C 0.3208848007 0.2103462064 0.4049285618 C3 -0.1193350000 2 C2_0 C 0.6940269085 0.3197099098 0.1842532724 C3 0.4659746000 2 H0_0 H 0.7319434168 0.4786777495 0.2720875831 H 0.3325750000 0 C0_0 C 0.5742166927 0.5005222063 0.3943165241 C2 0.5043514000 1 H1_0 H -0.0314500379 -0.1350958407 0.3568951382 H 0.0677642000 0 H2_0 H 0.0417181823 -0.0821623219 0.4460955667 H 0.0677642000 0 H3_0 H 0.1139547127 -0.2169260508 0.3864459266 H 0.0677642000 0 H8_0 H 0.2804140908 0.2381541200 0.4596456883 H 0.1201610000 0 C3_0 C 0.8604755858 0.4322941814 0.1511858564 C3 -0.3694294000 2 C7_0 C 0.5906276631 0.1680143277 0.1434787924 C3 -0.1393062000 2 N2_0 N 0.6617860353 0.6385150374 0.4191482289 N -0.4826460000 1 N1_0 N 0.9787723809 0.5921774385 0.1855461446 N 0.6580224000 2 C4_0 C 0.9158600217 0.3900035846 0.0821847574 C3 -0.0094750000 2 C6_0 C 0.6486866246 0.1285993985 0.0758772972 C3 -0.1201610000 2 H7_0 H 0.4603310617 0.0807725600 0.1642788294 H 0.1201610000 0 O0_0 O 0.9373700841 0.6348383792 0.2485814175 O1 -0.3770620000 2 O1_0 O 1.1190362274 0.6861265079 0.1531248005 O1 -0.3770620000 2 C5_0 C 0.8119754829 0.2396047692 0.0442690700 C3 -0.1201610000 2 H4_0 H 1.0436998413 0.4796500352 0.0601601268 H 0.1201610000 0 H6_0 H 0.5657699355 0.0081226560 0.0473842947 H 0.1201610000 0 H5_0 H 0.8556884143 0.2070159687 -0.0090716343 H 0.1201610000 0 H0_1 H 0.0271402156 0.1876520793 0.2272789810 H 0.3325750000 0 N0_1 N -0.0869579098 0.0914055008 0.2485922346 N -0.5066723000 2 C2_1 C -0.1292822191 0.1377785457 0.3170077904 C3 0.4659746000 2 C8_1 C -0.1764398262 -0.0506238713 0.2039845233 C3 0.4517458000 2 C3_1 C -0.0286210733 0.3065363237 0.3492249923 C3 -0.3694294000 2 C7_1 C -0.2704441721 0.0227700118 0.3599143186 C3 -0.1393062000 2 S0_1 S -0.3888108025 -0.2094250792 0.2189775944 S2 -0.0456008000 3 C9_1 C -0.1096100218 -0.0777601958 0.1350882509 C3 -0.4854364000 2 N1_1 N 0.1298094345 0.4302242281 0.3152045716 N 0.6580224000 2 C4_1 C -0.0805296660 0.3572150826 0.4173797551 C3 -0.0094750000 2 C6_1 C -0.3149733552 0.0735456044 0.4278963212 C3 -0.1201610000 2 H7_1 H -0.3418461594 -0.1114430545 0.3411230881 H 0.1201610000 0 C11_1 C -0.3896894657 -0.3106139017 0.1341755751 C3 0.0995224000 2 C0_1 C 0.0585525621 0.0321388627 0.1062614013 C2 0.5043514000 1 C10_1 C -0.2328650275 -0.2253674469 0.0962310866 C3 -0.1193350000 2 O0_1 O 0.2196387809 0.5690708693 0.3482967165 O1 -0.3770620000 2 O1_1 O 0.1763564093 0.3942524048 0.2519340846 O1 -0.3770620000 2 C5_1 C -0.2241424947 0.2434752508 0.4565866125 C3 -0.1201610000 2 H4_1 H -0.0036611729 0.4890260682 0.4377295206 H 0.1201610000 0 H6_1 H -0.4215947299 -0.0228280963 0.4590542447 H 0.1201610000 0 C1_1 C -0.5482813714 -0.4675084035 0.1112519604 C4 -0.1639421000 3 N2_1 N 0.1973308136 0.1227712356 0.0810178954 N -0.4826460000 1 H8_1 H -0.2060441169 -0.2630642549 0.0410917818 H 0.1201610000 0 H5_1 H -0.2643349648 0.2850073272 0.5090270212 H 0.1201610000 0 H1_1 H -0.5160761204 -0.5243584472 0.0604486852 H 0.0677642000 0 H2_1 H -0.6621533699 -0.4362330852 0.1038780523 H 0.0677642000 0 H3_1 H -0.5930003552 -0.5672026060 0.1509419093 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_862 _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 14.9875787071 _cell_length_b 3.8508854488 _cell_length_c 40.8754364302 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9448052607 0.4968378364 0.7704964255 S2 -0.0456008000 3 C8_0 C -0.8395552514 0.3508625135 0.7807815394 C3 0.4517458000 2 C11_0 C -0.9262751662 0.4408802927 0.7289006573 C3 0.0995224000 2 N0_0 N -0.8054121790 0.3082949995 0.8116892121 N -0.5066723000 2 C9_0 C -0.7913708824 0.2649758786 0.7524484435 C3 -0.4854364000 2 C1_0 C -0.9982162300 0.5195733332 0.7048414555 C4 -0.1639421000 3 C10_0 C -0.8420783853 0.3168972277 0.7232904830 C3 -0.1193350000 2 C2_0 C -0.8457713180 0.3132073127 0.8418325737 C3 0.4659746000 2 H0_0 H -0.7400676044 0.2210815610 0.8133598923 H 0.3325750000 0 C0_0 C -0.7044077689 0.1270524720 0.7531876116 C2 0.5043514000 1 H1_0 H -0.9799829168 0.4170774319 0.6806878104 H 0.0677642000 0 H2_0 H -1.0099470278 0.8000365366 0.7025871109 H 0.0677642000 0 H3_0 H -1.0615715286 0.4010378090 0.7124103967 H 0.0677642000 0 H8_0 H -0.8166616565 0.2564028736 0.6990229729 H 0.1201610000 0 C3_0 C -0.7993037405 0.1838620599 0.8700553789 C3 -0.3694294000 2 C7_0 C -0.9334783477 0.4366279149 0.8469098478 C3 -0.1393062000 2 N2_0 N -0.6322948444 0.0095926907 0.7537795830 N -0.4826460000 1 N1_0 N -0.7096788953 0.0536480933 0.8685331215 N 0.6580224000 2 C4_0 C -0.8416009673 0.1712415454 0.9007241759 C3 -0.0094750000 2 C6_0 C -0.9735064056 0.4241514499 0.8773991701 C3 -0.1201610000 2 H7_0 H -0.9713262524 0.5463183567 0.8267267975 H 0.1201610000 0 O0_0 O -0.6668202440 0.0722002825 0.8418442225 O1 -0.3770620000 2 O1_0 O -0.6752405692 -0.0752894646 0.8935558598 O1 -0.3770620000 2 C5_0 C -0.9279774068 0.2881872738 0.9045328511 C3 -0.1201610000 2 H4_0 H -0.8044453243 0.0653784228 0.9212568832 H 0.1201610000 0 H6_0 H -1.0414781685 0.5201385065 0.8799384211 H 0.1201610000 0 H5_0 H -0.9593486245 0.2724168393 0.9284808945 H 0.1201610000 0 H8_1 H -0.8515568700 0.7115741357 0.6626931569 H 0.1201610000 0 C10_1 C -0.8309343411 0.8136301779 0.6390863224 C3 -0.1193350000 2 C9_1 C -0.8868675682 0.8108400563 0.6108374767 C3 -0.4854364000 2 C11_1 C -0.7483918816 0.9533379630 0.6335319686 C3 0.0995224000 2 C0_1 C -0.9731294362 0.6672641195 0.6095642477 C2 0.5043514000 1 C8_1 C -0.8450659633 0.9586970859 0.5834126032 C3 0.4517458000 2 S0_1 S -0.7377448904 1.0861792079 0.5930775053 S2 -0.0456008000 3 C1_1 C -0.6731816768 0.9936774211 0.6570664307 C4 -0.1639421000 3 N2_1 N -1.0442193686 0.5415974119 0.6078923072 N -0.4826460000 1 N0_1 N -0.8880642843 0.9957409066 0.5540336415 N -0.5066723000 2 H1_1 H -0.6915057783 0.8778346230 0.6806736580 H 0.0677642000 0 H2_1 H -0.6127344618 0.8648707794 0.6479238435 H 0.0677642000 0 H3_1 H -0.6562150524 1.2676463557 0.6611177798 H 0.0677642000 0 C2_1 C -0.8617595900 1.1372540766 0.5248321638 C3 0.4659746000 2 H0_1 H -0.9541505494 0.9157307313 0.5531341278 H 0.3325750000 0 C3_1 C -0.9245495744 1.1682018557 0.4984652387 C3 -0.3694294000 2 C7_1 C -0.7743251186 1.2583305346 0.5188235996 C3 -0.1393062000 2 N1_1 N -1.0147963809 1.0470610237 0.5007502498 N 0.6580224000 2 C4_1 C -0.8990685525 1.3171832835 0.4684934989 C3 -0.0094750000 2 C6_1 C -0.7510669189 1.4078032756 0.4892194560 C3 -0.1201610000 2 H7_1 H -0.7226575200 1.2303366771 0.5373041287 H 0.1201610000 0 O0_1 O -1.0406221947 0.8928460076 0.5264805368 O1 -0.3770620000 2 O1_1 O -1.0663692498 1.0927719884 0.4771532607 O1 -0.3770620000 2 C5_1 C -0.8135531407 1.4402621118 0.4637922935 C3 -0.1201610000 2 H4_1 H -0.9487505857 1.3289130397 0.4491659210 H 0.1201610000 0 H6_1 H -0.6828603846 1.4987073606 0.4858307246 H 0.1201610000 0 H5_1 H -0.7955193570 1.5595694655 0.4405840947 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 7.7494197342 _cell_length_b 8.3067048384 _cell_length_c 21.6694937101 _cell_angle_alpha 90.0717835608 _cell_angle_beta 85.7316598672 _cell_angle_gamma 62.4103422124 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8248313021 0.9377912607 0.4029362963 S2 -0.0456008000 3 C8_0 C 0.6499362698 1.1225428451 0.4471371933 C3 0.4517458000 2 C11_0 C 0.7468985538 1.0412428234 0.3335946602 C3 0.0995224000 2 N0_0 N 0.6173756913 1.1379514467 0.5103299940 N -0.5066723000 2 C9_0 C 0.5357361933 1.2603126629 0.4083687963 C3 -0.4854364000 2 C1_0 C 0.8462387078 0.9429993530 0.2734270471 C4 -0.1639421000 3 C10_0 C 0.5934012737 1.2115090056 0.3441999805 C3 -0.1193350000 2 C2_0 C 0.7121299160 1.0231378057 0.5556533372 C3 0.4659746000 2 H0_0 H 0.5033839670 1.2583664244 0.5290902277 H 0.3325750000 0 C0_0 C 0.3775602675 1.4254375857 0.4313157988 C2 0.5043514000 1 H1_0 H 0.7560111098 1.0137774122 0.2357844479 H 0.0677642000 0 H2_0 H 0.8670834985 0.8027177657 0.2726125623 H 0.0677642000 0 H3_0 H 0.9907991338 0.9364957203 0.2638929355 H 0.0677642000 0 H8_0 H 0.5194278229 1.2993398640 0.3073480028 H 0.1201610000 0 C3_0 C 0.6461528642 1.0741072741 0.6197958992 C3 -0.3694294000 2 C7_0 C 0.8762896035 0.8516372501 0.5427149733 C3 -0.1393062000 2 N2_0 N 0.2455450485 1.5618206982 0.4509559730 N -0.4826460000 1 N1_0 N 0.4845352141 1.2454099232 0.6397878078 N 0.6580224000 2 C4_0 C 0.7377683011 0.9535872482 0.6664522789 C3 -0.0094750000 2 C6_0 C 0.9656730196 0.7362250535 0.5893678367 C3 -0.1201610000 2 H7_0 H 0.9391391552 0.8054070187 0.4955454922 H 0.1201610000 0 O0_0 O 0.3880681894 1.3545593514 0.5997597055 O1 -0.3770620000 2 O1_0 O 0.4404248243 1.2846861063 0.6964918663 O1 -0.3770620000 2 C5_0 C 0.8955967917 0.7856309883 0.6517094332 C3 -0.1201610000 2 H4_0 H 0.6771394961 0.9944920952 0.7141025137 H 0.1201610000 0 H6_0 H 1.0919952081 0.6054556865 0.5770568692 H 0.1201610000 0 H5_0 H 0.9643303478 0.6924415188 0.6880093611 H 0.1201610000 0 H4_1 H 1.3555607814 0.4941119257 0.2323100901 H 0.1201610000 0 C4_1 C 1.3293674752 0.5481696750 0.1863556069 C3 -0.0094750000 2 C3_1 C 1.3149097698 0.4390910968 0.1393262589 C3 -0.3694294000 2 C5_1 C 1.3115337360 0.7179319545 0.1742482935 C3 -0.1201610000 2 N1_1 N 1.3398354240 0.2638576228 0.1562032925 N 0.6580224000 2 C2_1 C 1.2788153291 0.5029479653 0.0776846884 C3 0.4659746000 2 C6_1 C 1.2768884617 0.7819372009 0.1141139541 C3 -0.1201610000 2 H5_1 H 1.3285851502 0.7985796810 0.2106544533 H 0.1201610000 0 O0_1 O 1.3107103102 0.1664826259 0.1174491609 O1 -0.3770620000 2 O1_1 O 1.3883759447 0.2095322929 0.2090863048 O1 -0.3770620000 2 N0_1 N 1.2657373388 0.3956343885 0.0322280202 N -0.5066723000 2 C7_1 C 1.2606293894 0.6777862979 0.0672876379 C3 -0.1393062000 2 H6_1 H 1.2651634625 0.9145528694 0.1035378738 H 0.1201610000 0 C8_1 C 1.2386476413 0.4209794141 -0.0294178631 C3 0.4517458000 2 H0_1 H 1.2834436045 0.2725740490 0.0489263710 H 0.3325750000 0 H7_1 H 1.2363996634 0.7349910446 0.0217364762 H 0.1201610000 0 S0_1 S 1.1992137907 0.6128300721 -0.0695600496 S2 -0.0456008000 3 C9_1 C 1.2373305200 0.2883044479 -0.0694125696 C3 -0.4854364000 2 C11_1 C 1.1842952971 0.5179230702 -0.1391945524 C3 0.0995224000 2 C0_1 C 1.2617076197 0.1186691174 -0.0489372495 C2 0.5043514000 1 C10_1 C 1.2076352156 0.3457231912 -0.1315874160 C3 -0.1193350000 2 C1_1 C 1.1551516061 0.6234536039 -0.1965561829 C4 -0.1639421000 3 N2_1 N 1.2804805535 -0.0207348992 -0.0306999256 N -0.4826460000 1 H8_1 H 1.2069675729 0.2594371885 -0.1692570192 H 0.1201610000 0 H1_1 H 1.1773074747 0.5346629038 -0.2370685263 H 0.0677642000 0 H2_1 H 1.0086080265 0.7408377668 -0.1951232279 H 0.0677642000 0 H3_1 H 1.2614943588 0.6762268464 -0.2033546608 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_864 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 24.1354715559 _cell_length_b 10.7795557038 _cell_length_c 18.5583891533 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.7194187751 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4020961663 -0.0960187112 0.9319962675 S2 -0.0456008000 3 C8_0 C -0.4620048244 -0.1660783575 0.9122686261 C3 0.4517458000 2 C11_0 C -0.3786383173 -0.2314450539 0.9671897112 C3 0.0995224000 2 N0_0 N -0.5019196926 -0.1130993488 0.8778338939 N -0.5066723000 2 C9_0 C -0.4633319084 -0.2912878239 0.9334012502 C3 -0.4854364000 2 C1_0 C -0.3254638354 -0.2328773969 0.9973477473 C4 -0.1639421000 3 C10_0 C -0.4155192281 -0.3266656596 0.9640830224 C3 -0.1193350000 2 C2_0 C -0.5140093819 0.0085280644 0.8658332408 C3 0.4659746000 2 H0_0 H -0.5299428830 -0.1722176694 0.8587984464 H 0.3325750000 0 C0_0 C -0.5073980130 -0.3726724794 0.9254477140 C2 0.5043514000 1 H1_0 H -0.2933966903 -0.1709665673 0.9672043661 H 0.0677642000 0 H2_0 H -0.3082420672 -0.3273533710 0.9939790200 H 0.0677642000 0 H3_0 H -0.3326223652 -0.2044858878 1.0551142660 H 0.0677642000 0 H8_0 H -0.4100186943 -0.4196131433 0.9844894499 H 0.1201610000 0 C3_0 C -0.5574092837 0.0396556110 0.8250900499 C3 -0.3694294000 2 C7_0 C -0.4857875845 0.1085003721 0.8929091623 C3 -0.1393062000 2 N2_0 N -0.5436615948 -0.4414753964 0.9184287317 N -0.4826460000 1 N1_0 N -0.5889674591 -0.0522289219 0.7939622872 N 0.6580224000 2 C4_0 C -0.5718044738 0.1640803171 0.8151543822 C3 -0.0094750000 2 C6_0 C -0.5007577587 0.2301473491 0.8823670785 C3 -0.1201610000 2 H7_0 H -0.4529683508 0.0906145896 0.9248405273 H 0.1201610000 0 O0_0 O -0.5810194682 -0.1664190014 0.8063618718 O1 -0.3770620000 2 O1_0 O -0.6237303664 -0.0197740335 0.7553834527 O1 -0.3770620000 2 C5_0 C -0.5442761861 0.2589311042 0.8440798128 C3 -0.1201610000 2 H4_0 H -0.6062141319 0.1825812717 0.7860475277 H 0.1201610000 0 H6_0 H -0.4788897539 0.3044089557 0.9057136457 H 0.1201610000 0 H5_0 H -0.5568666132 0.3548774784 0.8390231963 H 0.1201610000 0 H6_1 H -0.2825042107 -0.0026179030 0.8416398205 H 0.1201610000 0 C6_1 C -0.2584828300 0.0681118238 0.8647518199 C3 -0.1201610000 2 C5_1 C -0.2121249638 0.0339675179 0.8965957262 C3 -0.1201610000 2 C7_1 C -0.2736833189 0.1912418472 0.8600213105 C3 -0.1393062000 2 C4_1 C -0.1824446949 0.1252531898 0.9255517385 C3 -0.0094750000 2 H5_1 H -0.1992194395 -0.0627911670 0.8965436228 H 0.1201610000 0 C2_1 C -0.2427751186 0.2877661631 0.8859079198 C3 0.4659746000 2 H7_1 H -0.3088352169 0.2134924270 0.8329996835 H 0.1201610000 0 C3_1 C -0.1970399097 0.2508933599 0.9211306103 C3 -0.3694294000 2 H4_1 H -0.1459550839 0.1033438860 0.9501645388 H 0.1201610000 0 N0_1 N -0.2544629175 0.4110959994 0.8777433808 N -0.5066723000 2 N1_1 N -0.1631042996 0.3384278007 0.9522411671 N 0.6580224000 2 C8_1 C -0.2942834660 0.4688268283 0.8449891439 C3 0.4517458000 2 H0_1 H -0.2248253954 0.4669520190 0.8958380721 H 0.3325750000 0 O0_1 O -0.1277030264 0.3002963340 0.9881985876 O1 -0.3770620000 2 O1_1 O -0.1699973095 0.4535738870 0.9423646615 O1 -0.3770620000 2 S0_1 S -0.3566809352 0.4058467528 0.8283887456 S2 -0.0456008000 3 C9_1 C -0.2909194994 0.5936868791 0.8230174684 C3 -0.4854364000 2 C11_1 C -0.3771613162 0.5422831795 0.7909977155 C3 0.0995224000 2 C0_1 C -0.2452105961 0.6715459529 0.8291767326 C2 0.5043514000 1 C10_1 C -0.3382597786 0.6337597936 0.7926890538 C3 -0.1193350000 2 C1_1 C -0.4300401853 0.5470914791 0.7601917408 C4 -0.1639421000 3 N2_1 N -0.2078070066 0.7385355716 0.8339447228 N -0.4826460000 1 H8_1 H -0.3428685162 0.7272293468 0.7723209946 H 0.1201610000 0 H1_1 H -0.4487892582 0.6397775718 0.7685926523 H 0.0677642000 0 H2_1 H -0.4217170635 0.5307085169 0.7007388548 H 0.0677642000 0 H3_1 H -0.4611268786 0.4789302771 0.7858528665 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_865 _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 12.0876498080 _cell_length_b 4.0901659502 _cell_length_c 24.2961107971 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.4832595003 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9854388413 0.0458552573 0.6712783602 S2 -0.0456008000 3 C8_0 C -1.1065283814 0.2480392786 0.6351379557 C3 0.4517458000 2 C11_0 C -0.9219820170 0.0623429298 0.6140370971 C3 0.0995224000 2 N0_0 N -1.1875589595 0.3273693740 0.6643988078 N -0.5066723000 2 C9_0 C -1.0983150440 0.3224741230 0.5800767868 C3 -0.4854364000 2 C1_0 C -0.8056480592 -0.0689600321 0.6173575889 C4 -0.1639421000 3 C10_0 C -0.9931547259 0.2115862988 0.5689763699 C3 -0.1193350000 2 C2_0 C -1.3027777309 0.3723054101 0.6441671420 C3 0.4659746000 2 H0_0 H -1.1611513883 0.3948833494 0.7063591415 H 0.3325750000 0 C0_0 C -1.1769782036 0.5111754325 0.5408681368 C2 0.5043514000 1 H1_0 H -0.8007986485 -0.3313174998 0.6272262315 H 0.0677642000 0 H2_0 H -0.7418555146 0.0519176518 0.6508445741 H 0.0677642000 0 H3_0 H -0.7831952973 -0.0303062497 0.5766076480 H 0.0677642000 0 H8_0 H -0.9702788997 0.2489257131 0.5287234893 H 0.1201610000 0 C3_0 C -1.3672133089 0.5507127523 0.6766055187 C3 -0.3694294000 2 C7_0 C -1.3625753318 0.2410949417 0.5919861779 C3 -0.1393062000 2 N2_0 N -1.2396114691 0.6729563392 0.5078192912 N -0.4826460000 1 N1_0 N -1.3147323426 0.7017538381 0.7294787304 N 0.6580224000 2 C4_0 C -1.4851597133 0.5936548527 0.6569452569 C3 -0.0094750000 2 C6_0 C -1.4787363619 0.2871183541 0.5732559323 C3 -0.1201610000 2 H7_0 H -1.3168240790 0.0948964002 0.5670723170 H 0.1201610000 0 O0_0 O -1.3692631349 0.9071464777 0.7502489785 O1 -0.3770620000 2 O1_0 O -1.2132502031 0.6256401860 0.7538243009 O1 -0.3770620000 2 C5_0 C -1.5408956312 0.4637765605 0.6054864503 C3 -0.1201610000 2 H4_0 H -1.5299999022 0.7316208171 0.6833261378 H 0.1201610000 0 H6_0 H -1.5237163220 0.1810068038 0.5331265096 H 0.1201610000 0 H5_0 H -1.6321011877 0.4953802698 0.5896162198 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_866 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 68.3630094246 _cell_length_b 4.5353435445 _cell_length_c 15.1914679093 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.1338798249 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2072470671 0.0936517145 -0.3457841982 S2 -0.0456008000 3 C8_0 C -0.2003596518 0.2795481080 -0.4427178893 C3 0.4517458000 2 C11_0 C -0.2272568131 -0.0721024672 -0.3888751814 C3 0.0995224000 2 N0_0 N -0.1847697862 0.4669318310 -0.4597892589 N -0.5066723000 2 C9_0 C -0.2133792044 0.2111810313 -0.5065938452 C3 -0.4854364000 2 C1_0 C -0.2403337929 -0.2748184626 -0.3331547627 C4 -0.1639421000 3 C10_0 C -0.2285203424 0.0128440232 -0.4746979077 C3 -0.1193350000 2 C2_0 C -0.1716022240 0.5874681287 -0.4067075906 C3 0.4659746000 2 H0_0 H -0.1827017333 0.5519135416 -0.5233927085 H 0.3325750000 0 C0_0 C -0.2119205456 0.3350315056 -0.5918115997 C2 0.5043514000 1 H1_0 H -0.2555314343 -0.1931753276 -0.3261105330 H 0.0677642000 0 H2_0 H -0.2352069963 -0.3009709533 -0.2672264469 H 0.0677642000 0 H3_0 H -0.2404779748 -0.4958027048 -0.3628899813 H 0.0677642000 0 H8_0 H -0.2399068277 -0.0606396389 -0.5153337371 H 0.1201610000 0 C3_0 C -0.1574809772 0.7999053248 -0.4423338100 C3 -0.3694294000 2 C7_0 C -0.1713021723 0.5179844563 -0.3163157579 C3 -0.1393062000 2 N2_0 N -0.2109473849 0.4420109012 -0.6622551995 N -0.4826460000 1 N1_0 N -0.1569971339 0.9048561491 -0.5316379867 N 0.6580224000 2 C4_0 C -0.1438921801 0.9258097693 -0.3888260413 C3 -0.0094750000 2 C6_0 C -0.1579655761 0.6476415360 -0.2645843513 C3 -0.1201610000 2 H7_0 H -0.1819524447 0.3647379377 -0.2849791672 H 0.1201610000 0 O0_0 O -0.1452312214 1.1035248157 -0.5569757863 O1 -0.3770620000 2 O1_0 O -0.1687212909 0.7961707311 -0.5834607757 O1 -0.3770620000 2 C5_0 C -0.1440246146 0.8506724561 -0.3006863665 C3 -0.1201610000 2 H4_0 H -0.1335128721 1.0866361942 -0.4182311299 H 0.1201610000 0 H6_0 H -0.1584995998 0.5908702268 -0.1947426721 H 0.1201610000 0 H5_0 H -0.1336740302 0.9523712603 -0.2592742900 H 0.1201610000 0 H4_1 H -0.1194190218 0.4186804211 -0.5324308034 H 0.1201610000 0 C4_1 C -0.1092422673 0.5792858807 -0.5633895409 C3 -0.0094750000 2 C3_1 C -0.0955650310 0.7111125397 -0.5115665778 C3 -0.3694294000 2 C5_1 C -0.1094678802 0.6487102465 -0.6517979819 C3 -0.1201610000 2 N1_1 N -0.0957984791 0.6125887090 -0.4216653237 N 0.6580224000 2 C2_1 C -0.0816999815 0.9239201682 -0.5491700907 C3 0.4659746000 2 C6_1 C -0.0958092257 0.8523563749 -0.6897996527 C3 -0.1201610000 2 H5_1 H -0.1198900505 0.5421737772 -0.6918394025 H 0.1201610000 0 O0_1 O -0.0840737864 0.7278472568 -0.3710935234 O1 -0.3770620000 2 O1_1 O -0.1073707578 0.4133586625 -0.3946835372 O1 -0.3770620000 2 N0_1 N -0.0684874812 1.0516270092 -0.4976200128 N -0.5066723000 2 C7_1 C -0.0823958919 0.9878749240 -0.6397067737 C3 -0.1393062000 2 H6_1 H -0.0955215654 0.9050575892 -0.7598414409 H 0.1201610000 0 C8_1 C -0.0533017945 1.2449213646 -0.5163845321 C3 0.4517458000 2 H0_1 H -0.0704296725 0.9735735172 -0.4332185595 H 0.3325750000 0 H7_1 H -0.0720764289 1.1428843287 -0.6724632734 H 0.1201610000 0 S0_1 S -0.0460496130 1.4071656161 -0.6168657816 S2 -0.0456008000 3 C9_1 C -0.0411535558 1.3405804441 -0.4518706913 C3 -0.4854364000 2 C11_1 C -0.0268394771 1.5972792722 -0.5743872532 C3 0.0995224000 2 C0_1 C -0.0429524952 1.2342233045 -0.3645296025 C2 0.5043514000 1 C10_1 C -0.0263269899 1.5410905002 -0.4861190559 C3 -0.1193350000 2 C1_1 C -0.0130467750 1.7801646682 -0.6330055653 C4 -0.1639421000 3 N2_1 N -0.0441674619 1.1373639959 -0.2927678213 N -0.4826460000 1 H8_1 H -0.0155922389 1.6382425318 -0.4458695848 H 0.1201610000 0 H1_1 H -0.0050693881 1.9321333895 -0.5926422555 H 0.0677642000 0 H2_1 H -0.0020736534 1.6427807047 -0.6711306426 H 0.0677642000 0 H3_1 H -0.0207791430 1.9084408649 -0.6805283303 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_867 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.8075974500 _cell_length_b 8.5266317092 _cell_length_c 40.4263983982 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.2009911915 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3969359056 0.4350550633 0.6829663678 S2 -0.0456008000 3 C8_0 C 0.3972530615 0.5979131544 0.7084703863 C3 0.4517458000 2 C11_0 C 0.4339077569 0.5423500209 0.6492883174 C3 0.0995224000 2 N0_0 N 0.3722222789 0.6042061121 0.7407657010 N -0.5066723000 2 C9_0 C 0.4235908644 0.7317202145 0.6908256229 C3 -0.4854364000 2 C1_0 C 0.4498110296 0.4659302217 0.6168249310 C4 -0.1639421000 3 C10_0 C 0.4454147563 0.6970891684 0.6575185595 C3 -0.1193350000 2 C2_0 C 0.3612599176 0.4893929174 0.7640489632 C3 0.4659746000 2 H0_0 H 0.3631391428 0.7148471952 0.7508119866 H 0.3325750000 0 C0_0 C 0.4222833585 0.8845758253 0.7040165641 C2 0.5043514000 1 H1_0 H 0.4761461860 0.5534737634 0.5996193580 H 0.0677642000 0 H2_0 H 0.3824136441 0.4161695708 0.6054366566 H 0.0677642000 0 H3_0 H 0.5041895315 0.3717241664 0.6189571570 H 0.0677642000 0 H8_0 H 0.4708329578 0.7849016383 0.6405537275 H 0.1201610000 0 C3_0 C 0.3399022507 0.5310822364 0.7972719353 C3 -0.3694294000 2 C7_0 C 0.3722419113 0.3282073068 0.7573148091 C3 -0.1393062000 2 N2_0 N 0.4175491406 1.0126123461 0.7142853086 N -0.4826460000 1 N1_0 N 0.3296870228 0.6905422798 0.8077481397 N 0.6580224000 2 C4_0 C 0.3303006488 0.4144612224 0.8214950457 C3 -0.0094750000 2 C6_0 C 0.3620102969 0.2155186400 0.7814959956 C3 -0.1201610000 2 H7_0 H 0.3908384842 0.2880656756 0.7329519214 H 0.1201610000 0 O0_0 O 0.3369733496 0.8006327622 0.7869287962 O1 -0.3770620000 2 O1_0 O 0.3143690918 0.7191047791 0.8372577337 O1 -0.3770620000 2 C5_0 C 0.3404131737 0.2577025680 0.8138572649 C3 -0.1201610000 2 H4_0 H 0.3154636378 0.4515851082 0.8464200503 H 0.1201610000 0 H6_0 H 0.3721318335 0.0928521492 0.7750503062 H 0.1201610000 0 H5_0 H 0.3326392645 0.1687003942 0.8328223425 H 0.1201610000 0 H3_1 H 0.3176403680 0.1775950712 0.6209807875 H 0.0677642000 0 C1_1 C 0.3666041400 0.0764059415 0.6204689123 C4 -0.1639421000 3 C11_1 C 0.3651918302 -0.0003624499 0.5873125383 C3 0.0995224000 2 H1_1 H 0.3430179162 -0.0076720871 0.6388744423 H 0.0677642000 0 H2_1 H 0.4399139854 0.1163426747 0.6286239671 H 0.0677642000 0 S0_1 S 0.3790769403 0.1080144658 0.5513843176 S2 -0.0456008000 3 C10_1 C 0.3561053325 -0.1564746922 0.5801319302 C3 -0.1193350000 2 C8_1 C 0.3741911832 -0.0568247983 0.5264584689 C3 0.4517458000 2 C9_1 C 0.3626417378 -0.1913812523 0.5458429059 C3 -0.4854364000 2 H8_1 H 0.3441884433 -0.2451778424 0.5987816492 H 0.1201610000 0 N0_1 N 0.3811371767 -0.0639348783 0.4928350011 N -0.5066723000 2 C0_1 C 0.3596902215 -0.3440871409 0.5325715892 C2 0.5043514000 1 C2_1 C 0.3770991459 0.0493187847 0.4687790638 C3 0.4659746000 2 H0_1 H 0.3803933342 -0.1752139933 0.4824023359 H 0.3325750000 0 N2_1 N 0.3580846423 -0.4712082618 0.5215629560 N -0.4826460000 1 C3_1 C 0.3715476959 0.0049106722 0.4344349586 C3 -0.3694294000 2 C7_1 C 0.3778518722 0.2114195168 0.4758725230 C3 -0.1393062000 2 N1_1 N 0.3711003515 -0.1554458435 0.4238077512 N 0.6580224000 2 C4_1 C 0.3652957100 0.1195753986 0.4093804154 C3 -0.0094750000 2 C6_1 C 0.3726968599 0.3222611421 0.4508566011 C3 -0.1201610000 2 H7_1 H 0.3817902508 0.2537489023 0.5012826488 H 0.1201610000 0 O0_1 O 0.3780438259 -0.2641114962 0.4452453988 O1 -0.3770620000 2 O1_1 O 0.3643302173 -0.1862449953 0.3935421710 O1 -0.3770620000 2 C5_1 C 0.3658217629 0.2770020072 0.4173729007 C3 -0.1201610000 2 H4_1 H 0.3596812075 0.0812484031 0.3836809847 H 0.1201610000 0 H6_1 H 0.3736537573 0.4460855806 0.4575299666 H 0.1201610000 0 H5_1 H 0.3603564850 0.3644004923 0.3977525680 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_868 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9007243494 _cell_length_b 20.8507254782 _cell_length_c 14.7946740952 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.5478372423 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5176363303 0.2893151635 0.9130079106 S2 -0.0456008000 3 C8_0 C -0.6760917384 0.2643749590 0.8079546309 C3 0.4517458000 2 C11_0 C -0.5984635199 0.3695519135 0.8890388703 C3 0.0995224000 2 N0_0 N -0.7038750055 0.2024154110 0.7770363738 N -0.5066723000 2 C9_0 C -0.7900200013 0.3173372725 0.7562422363 C3 -0.4854364000 2 C1_0 C -0.5084806056 0.4198391511 0.9574361581 C4 -0.1639421000 3 C10_0 C -0.7454464847 0.3765242395 0.8038644708 C3 -0.1193350000 2 C2_0 C -0.6043184465 0.1451415962 0.8148249893 C3 0.4659746000 2 H0_0 H -0.8288454059 0.1957095528 0.7143298299 H 0.3325750000 0 C0_0 C -0.9328621129 0.3122817214 0.6672715609 C2 0.5043514000 1 H1_0 H -0.2314342476 0.4217435142 0.9736583676 H 0.0677642000 0 H2_0 H -0.6346033299 0.4110907330 1.0211278802 H 0.0677642000 0 H3_0 H -0.5910481540 0.4666885749 0.9310671077 H 0.0677642000 0 H8_0 H -0.8243933681 0.4227990666 0.7761616514 H 0.1201610000 0 C3_0 C -0.6895065299 0.0860818297 0.7692131742 C3 -0.3694294000 2 C7_0 C -0.4182413845 0.1400544820 0.8988191382 C3 -0.1393062000 2 N2_0 N -1.0516147254 0.3084756881 0.5933237184 N -0.4826460000 1 N1_0 N -0.8908363231 0.0837543439 0.6860252452 N 0.6580224000 2 C4_0 C -0.5849452680 0.0267732745 0.8062711703 C3 -0.0094750000 2 C6_0 C -0.3192235346 0.0811454689 0.9339689357 C3 -0.1201610000 2 H7_0 H -0.3455267324 0.1823867233 0.9380771888 H 0.1201610000 0 O0_0 O -0.9813969417 0.1357378671 0.6470876129 O1 -0.3770620000 2 O1_0 O -0.9755254681 0.0306647985 0.6531432834 O1 -0.3770620000 2 C5_0 C -0.3991568142 0.0237787109 0.8877188249 C3 -0.1201610000 2 H4_0 H -0.6546324700 -0.0162266562 0.7681922587 H 0.1201610000 0 H6_0 H -0.1739926625 0.0805903000 0.9986270970 H 0.1201610000 0 H5_0 H -0.3175049173 -0.0224100563 0.9154688286 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_869 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1227740207 _cell_length_b 11.7971236298 _cell_length_c 13.8546596506 _cell_angle_alpha 68.1421718106 _cell_angle_beta 90.7601305116 _cell_angle_gamma 100.7610444210 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7813451098 0.2900197326 0.4800134387 S2 -0.0456008000 3 C8_0 C 0.6378058056 0.2987735892 0.3853465751 C3 0.4517458000 2 C11_0 C 0.7893233815 0.1362052301 0.5026512403 C3 0.0995224000 2 N0_0 N 0.5771646158 0.4024589099 0.3260396579 N -0.5066723000 2 C9_0 C 0.5960479625 0.1837229338 0.3735249030 C3 -0.4854364000 2 C1_0 C 0.9027783694 0.0704650658 0.5797742894 C4 -0.1639421000 3 C10_0 C 0.6840936792 0.0932137542 0.4406551902 C3 -0.1193350000 2 C2_0 C 0.5927496943 0.5173046440 0.3320267534 C3 0.4659746000 2 H0_0 H 0.5014664310 0.3948838247 0.2672163431 H 0.3325750000 0 C0_0 C 0.4850899979 0.1598988939 0.3012327183 C2 0.5043514000 1 H1_0 H 0.8724804119 0.0668972944 0.6579443816 H 0.0677642000 0 H2_0 H 1.0347470068 0.1172921063 0.5573105743 H 0.0677642000 0 H3_0 H 0.8884015396 -0.0251566007 0.5831322034 H 0.0677642000 0 H8_0 H 0.6683488909 -0.0011509114 0.4424462839 H 0.1201610000 0 C3_0 C 0.5197599419 0.6126417382 0.2568204745 C3 -0.3694294000 2 C7_0 C 0.6778038589 0.5490411577 0.4109541931 C3 -0.1393062000 2 N2_0 N 0.3948078902 0.1376268638 0.2412054771 N -0.4826460000 1 N1_0 N 0.4289475705 0.5944668782 0.1726517265 N 0.6580224000 2 C4_0 C 0.5337527167 0.7304991797 0.2626723052 C3 -0.0094750000 2 C6_0 C 0.6902951656 0.6656764219 0.4153072825 C3 -0.1201610000 2 H7_0 H 0.7310958335 0.4800508130 0.4724422162 H 0.1201610000 0 O0_0 O 0.3705994102 0.6825057681 0.1100277269 O1 -0.3770620000 2 O1_0 O 0.4099601807 0.4903625368 0.1628868752 O1 -0.3770620000 2 C5_0 C 0.6185669727 0.7578052150 0.3407001124 C3 -0.1201610000 2 H4_0 H 0.4738626403 0.7982840300 0.2045107482 H 0.1201610000 0 H6_0 H 0.7526196092 0.6839402993 0.4797363274 H 0.1201610000 0 H5_0 H 0.6266816410 0.8490702615 0.3448645503 H 0.1201610000 0 O1_1 O 0.8622507529 0.2070582477 0.7420119577 O1 -0.3770620000 2 N1_1 N 0.9219126800 0.3038913137 0.7571823322 N 0.6580224000 2 O0_1 O 0.8902174565 0.4084890285 0.6992891628 O1 -0.3770620000 2 C3_1 C 1.0287216001 0.2965721511 0.8417855919 C3 -0.3694294000 2 C2_1 C 1.0891231841 0.4009338995 0.8708972771 C3 0.4659746000 2 C4_1 C 1.0714235605 0.1801819642 0.8967330709 C3 -0.0094750000 2 N0_1 N 1.0437411740 0.5129072502 0.8177670021 N -0.5066723000 2 C7_1 C 1.1929858927 0.3803442285 0.9561519817 C3 -0.1393062000 2 C5_1 C 1.1726090826 0.1637337465 0.9797886676 C3 -0.1201610000 2 H4_1 H 1.0219327003 0.1045690054 0.8710365029 H 0.1201610000 0 C8_1 C 1.0821527946 0.6250367051 0.8294740014 C3 0.4517458000 2 H0_1 H 0.9688519647 0.5089157543 0.7574608978 H 0.3325750000 0 C6_1 C 1.2331950309 0.2650215490 1.0092200538 C3 -0.1201610000 2 H7_1 H 1.2420159368 0.4550946061 0.9828609300 H 0.1201610000 0 H5_1 H 1.2055042307 0.0735118389 1.0221693883 H 0.1201610000 0 S0_1 S 1.2219046240 0.6627251545 0.9127725227 S2 -0.0456008000 3 C9_1 C 1.0138569361 0.7286064606 0.7700893780 C3 -0.4854364000 2 H6_1 H 1.3113532859 0.2522606811 1.0755819539 H 0.1201610000 0 C11_1 C 1.1944814878 0.8162075437 0.8677284101 C3 0.0995224000 2 C0_1 C 0.9002254519 0.7258127471 0.6931803555 C2 0.5043514000 1 C10_1 C 1.0795593161 0.8361441638 0.7931191980 C3 -0.1193350000 2 C1_1 C 1.2936283693 0.9070976412 0.9080865515 C4 -0.1639421000 3 N2_1 N 0.8077560950 0.7227525877 0.6281955291 N -0.4826460000 1 H8_1 H 1.0414104219 0.9251184302 0.7548627331 H 0.1201610000 0 H1_1 H 1.4290064855 0.9189230911 0.8907287179 H 0.0677642000 0 H2_1 H 1.2729569987 0.8774300399 0.9928482640 H 0.0677642000 0 H3_1 H 1.2576527198 0.9979425982 0.8702136304 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_870 _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 3.9177582893 _cell_length_b 8.7310307187 _cell_length_c 34.7208779938 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8854930546 0.8224172946 0.3546309769 S2 -0.0456008000 3 C8_0 C 0.9942391271 0.6319453583 0.3491864641 C3 0.4517458000 2 C11_0 C 1.0523879813 0.8725571183 0.3100798036 C3 0.0995224000 2 N0_0 N 0.9191516778 0.5131440543 0.3738184096 N -0.5066723000 2 C9_0 C 1.1649619727 0.6106143720 0.3140466092 C3 -0.4854364000 2 C1_0 C 1.0395207546 1.0338976663 0.2964865225 C4 -0.1639421000 3 C10_0 C 1.1920051486 0.7481445667 0.2920567003 C3 -0.1193350000 2 C2_0 C 0.7590923511 0.5104963591 0.4087806584 C3 0.4659746000 2 H0_0 H 0.9732175166 0.4035208285 0.3641613819 H 0.3325750000 0 C0_0 C 1.3095915754 0.4702028400 0.3025983151 C2 0.5043514000 1 H1_0 H 0.7790878513 1.0802491642 0.2959966471 H 0.0677642000 0 H2_0 H 1.1447561531 1.0400836438 0.2672748594 H 0.0677642000 0 H3_0 H 1.1900996032 1.1104431711 0.3148917091 H 0.0677642000 0 H8_0 H 1.3147614730 0.7548072791 0.2639690608 H 0.1201610000 0 C3_0 C 0.6784837703 0.3677171240 0.4272590870 C3 -0.3694294000 2 C7_0 C 0.6626690268 0.6454116630 0.4286944876 C3 -0.1393062000 2 N2_0 N 1.4432594401 0.3560180567 0.2933396142 N -0.4826460000 1 N1_0 N 0.7599534974 0.2214709555 0.4106044144 N 0.6580224000 2 C4_0 C 0.5154883893 0.3651032209 0.4633140779 C3 -0.0094750000 2 C6_0 C 0.5024189104 0.6394388944 0.4641232249 C3 -0.1201610000 2 H7_0 H 0.7182753155 0.7572046747 0.4164145349 H 0.1201610000 0 O0_0 O 0.9267487246 0.2175112957 0.3793776976 O1 -0.3770620000 2 O1_0 O 0.6664343066 0.1019717262 0.4272226625 O1 -0.3770620000 2 C5_0 C 0.4292335772 0.4990216098 0.4821241052 C3 -0.1201610000 2 H4_0 H 0.4591986301 0.2535192607 0.4757231892 H 0.1201610000 0 H6_0 H 0.4324746357 0.7468795361 0.4780525363 H 0.1201610000 0 H5_0 H 0.3066690862 0.4945664825 0.5102691336 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_871 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.3252885215 _cell_length_b 8.1805507527 _cell_length_c 7.4895640533 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.7989935363 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1746773599 0.7675655543 0.0381200075 S2 -0.0456008000 3 C8_0 C -0.2001753686 0.9698424221 0.0434793215 C3 0.4517458000 2 C11_0 C -0.0949101202 0.8152568333 -0.0530925979 C3 0.0995224000 2 N0_0 N -0.2604419420 1.0306217064 0.1100359963 N -0.5066723000 2 C9_0 C -0.1484425659 1.0703240056 -0.0275236291 C3 -0.4854364000 2 C1_0 C -0.0427076524 0.6854721536 -0.0875482650 C4 -0.1639421000 3 C10_0 C -0.0891484720 0.9798211388 -0.0814110549 C3 -0.1193350000 2 C2_0 C -0.3158406531 0.9569407060 0.1885585402 C3 0.4659746000 2 H0_0 H -0.2650877487 1.1568974744 0.1137646955 H 0.3325750000 0 C0_0 C -0.1539351746 1.2415904684 -0.0371825652 C2 0.5043514000 1 H1_0 H -0.0632953042 0.5901893981 -0.1770049566 H 0.0677642000 0 H2_0 H -0.0262775913 0.6243551990 0.0366050974 H 0.0677642000 0 H3_0 H 0.0032762710 0.7404663537 -0.1475941907 H 0.0677642000 0 H8_0 H -0.0435602040 1.0364992591 -0.1381685417 H 0.1201610000 0 C3_0 C -0.3696786410 1.0552111687 0.2635618978 C3 -0.3694294000 2 C7_0 C -0.3241738880 0.7855718931 0.1999210228 C3 -0.1393062000 2 N2_0 N -0.1581696143 1.3844056855 -0.0434674121 N -0.4826460000 1 N1_0 N -0.3659699780 1.2298829869 0.2725224111 N 0.6580224000 2 C4_0 C -0.4289919952 0.9821602514 0.3352191939 C3 -0.0094750000 2 C6_0 C -0.3824399746 0.7162459164 0.2740270989 C3 -0.1201610000 2 H7_0 H -0.2851431550 0.7043811369 0.1460444873 H 0.1201610000 0 O0_0 O -0.3168137741 1.3045101995 0.1966376001 O1 -0.3770620000 2 O1_0 O -0.4110446935 1.3066861997 0.3561526738 O1 -0.3770620000 2 C5_0 C -0.4359449946 0.8143673964 0.3401843729 C3 -0.1201610000 2 H4_0 H -0.4687906776 1.0628979156 0.3859913683 H 0.1201610000 0 H6_0 H -0.3864642002 0.5833768009 0.2796740836 H 0.1201610000 0 H5_0 H -0.4819735707 0.7587422175 0.3963131241 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_872 _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 24.6607885333 _cell_length_b 4.0772458242 _cell_length_c 12.0101982796 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.4422175929 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0765307632 0.6735035145 -0.4826675154 S2 -0.0456008000 3 C8_0 C -0.1138778645 0.4721996272 -0.6046858014 C3 0.4517458000 2 C11_0 C -0.1310364501 0.6460155849 -0.4150724135 C3 0.0995224000 2 N0_0 N -0.0866724744 0.3993689890 -0.6887171070 N -0.5066723000 2 C9_0 C -0.1673477493 0.3905207123 -0.5936660492 C3 -0.4854364000 2 C1_0 C -0.1251137006 0.7713660024 -0.2961697250 C4 -0.1639421000 3 C10_0 C -0.1762759140 0.4941321013 -0.4855411489 C3 -0.1193350000 2 C2_0 C -0.1086008186 0.3575835277 -0.8050087576 C3 0.4659746000 2 H0_0 H -0.0449502060 0.3335502034 -0.6640621346 H 0.3325750000 0 C0_0 C -0.2069638020 0.2022692910 -0.6727799681 C2 0.5043514000 1 H1_0 H -0.1143714713 1.0331818747 -0.2896407957 H 0.0677642000 0 H2_0 H -0.0914723198 0.6440497436 -0.2338219417 H 0.0677642000 0 H3_0 H -0.1647031222 0.7355107419 -0.2717895515 H 0.0677642000 0 H8_0 H -0.2149056172 0.4466981746 -0.4600218954 H 0.1201610000 0 C3_0 C -0.0778427933 0.1828034056 -0.8724433186 C3 -0.3694294000 2 C7_0 C -0.1608966989 0.4894247737 -0.8631182772 C3 -0.1393062000 2 N2_0 N -0.2404506205 0.0414361807 -0.7357545380 N -0.4826460000 1 N1_0 N -0.0247832487 0.0330836570 -0.8219340347 N 0.6580224000 2 C4_0 C -0.0993097159 0.1421248325 -0.9914833844 C3 -0.0094750000 2 C6_0 C -0.1812794943 0.4475903764 -0.9805285621 C3 -0.1201610000 2 H7_0 H -0.1846099686 0.6335254655 -0.8152040748 H 0.1201610000 0 O0_0 O 0.0009534959 0.1087159491 -0.7197710875 O1 -0.3770620000 2 O1_0 O -0.0052405285 -0.1697981251 -0.8787753107 O1 -0.3770620000 2 C5_0 C -0.1508717972 0.2721637870 -1.0455468414 C3 -0.1201610000 2 H4_0 H -0.0740569564 0.0062661470 -1.0382903323 H 0.1201610000 0 H6_0 H -0.2212006415 0.5580824526 -1.0240395033 H 0.1201610000 0 H5_0 H -0.1681155317 0.2428943951 -1.1376043896 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_873 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.0505358221 _cell_length_b 8.1678486136 _cell_length_c 22.0870940567 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.1302459309 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1294012591 0.1838001783 0.3697055755 S2 -0.0456008000 3 C8_0 C -0.1330839389 0.3870547548 0.3918978216 C3 0.4517458000 2 C11_0 C -0.1363601341 0.2308019931 0.2943934792 C3 0.0995224000 2 N0_0 N -0.1336533071 0.4472326811 0.4499601274 N -0.5066723000 2 C9_0 C -0.1381435051 0.4881556475 0.3415556788 C3 -0.4854364000 2 C1_0 C -0.1382888026 0.0994273232 0.2479413472 C4 -0.1639421000 3 C10_0 C -0.1400156749 0.3965763083 0.2868770898 C3 -0.1193350000 2 C2_0 C -0.1232366794 0.3718847808 0.5029357394 C3 0.4659746000 2 H0_0 H -0.1406232650 0.5730570742 0.4562271538 H 0.3325750000 0 C0_0 C -0.1405125698 0.6602763835 0.3452154522 C2 0.5043514000 1 H1_0 H -0.1971608516 0.0086812661 0.2694388795 H 0.0677642000 0 H2_0 H -0.0668142589 0.0317618843 0.2313680853 H 0.0677642000 0 H3_0 H -0.1514429196 0.1542584026 0.2060208740 H 0.0677642000 0 H8_0 H -0.1444642492 0.4534098139 0.2433936987 H 0.1201610000 0 C3_0 C -0.1161616855 0.4682661775 0.5556505494 C3 -0.3694294000 2 C7_0 C -0.1168618173 0.2001633213 0.5089085288 C3 -0.1393062000 2 N2_0 N -0.1413583505 0.8034769415 0.3484492821 N -0.4826460000 1 N1_0 N -0.1216395118 0.6436534435 0.5566671668 N 0.6580224000 2 C4_0 C -0.1014395716 0.3932882810 0.6091885146 C3 -0.0094750000 2 C6_0 C -0.1038465809 0.1288015796 0.5625573687 C3 -0.1201610000 2 H7_0 H -0.1224249341 0.1200705939 0.4709125975 H 0.1201610000 0 O0_0 O -0.1400662676 0.7184570891 0.5115204771 O1 -0.3770620000 2 O1_0 O -0.1072787476 0.7195773153 0.6020091610 O1 -0.3770620000 2 C5_0 C -0.0953401643 0.2253263089 0.6131635699 C3 -0.1201610000 2 H4_0 H -0.0942121987 0.4732848003 0.6467575507 H 0.1201610000 0 H6_0 H -0.1004094677 -0.0042902203 0.5650614660 H 0.1201610000 0 H5_0 H -0.0833476222 0.1689445776 0.6547292487 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_874 _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 17.2684906663 _cell_length_b 6.9678814676 _cell_length_c 19.9933679536 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9246491224 0.5472121890 0.5959637530 S2 -0.0456008000 3 C8_0 C -0.8440257087 0.5909422244 0.6448907205 C3 0.4517458000 2 C11_0 C -0.9874613323 0.5564061353 0.6639676449 C3 0.0995224000 2 N0_0 N -0.7678826631 0.5958769019 0.6253282365 N -0.5066723000 2 C9_0 C -0.8664594628 0.6153156194 0.7117872356 C3 -0.4854364000 2 C1_0 C -1.0717684268 0.5216514280 0.6537936271 C4 -0.1639421000 3 C10_0 C -0.9479068038 0.5941866343 0.7217964531 C3 -0.1193350000 2 C2_0 C -0.7335375439 0.5798155899 0.5639106978 C3 0.4659746000 2 H0_0 H -0.7268421102 0.6069881557 0.6631129718 H 0.3325750000 0 C0_0 C -0.8109422072 0.6584186851 0.7612210448 C2 0.5043514000 1 H1_0 H -1.1028634211 0.5445056810 0.7009146570 H 0.0677642000 0 H2_0 H -1.0827722429 0.3737955991 0.6368387374 H 0.0677642000 0 H3_0 H -1.0966539864 0.6195673412 0.6164185391 H 0.0677642000 0 H8_0 H -0.9761161994 0.6052947708 0.7703710735 H 0.1201610000 0 C3_0 C -0.6506805930 0.5701897258 0.5584918395 C3 -0.3694294000 2 C7_0 C -0.7760400541 0.5723708083 0.5035517645 C3 -0.1393062000 2 N2_0 N -0.7618493310 0.6962895275 0.7994340427 N -0.4826460000 1 N1_0 N -0.6005435635 0.5755005950 0.6155933385 N 0.6580224000 2 C4_0 C -0.6150974484 0.5553142469 0.4954232974 C3 -0.0094750000 2 C6_0 C -0.7397483373 0.5565713210 0.4422102892 C3 -0.1201610000 2 H7_0 H -0.8387915999 0.5838387918 0.5049071012 H 0.1201610000 0 O0_0 O -0.6295444160 0.6018727506 0.6731705634 O1 -0.3770620000 2 O1_0 O -0.5292391830 0.5559362069 0.6078659624 O1 -0.3770620000 2 C5_0 C -0.6586595746 0.5476886695 0.4376881079 C3 -0.1201610000 2 H4_0 H -0.5523422776 0.5513845774 0.4931646037 H 0.1201610000 0 H6_0 H -0.7738865713 0.5529185517 0.3965108732 H 0.1201610000 0 H5_0 H -0.6304944349 0.5358945562 0.3891904774 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_875 _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 5.7696349135 _cell_length_b 5.7696349135 _cell_length_c 35.5592397893 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9100203728 0.5162074366 -0.4239349606 S2 -0.0456008000 3 C8_0 C -0.7258885392 0.7426088405 -0.4347312012 C3 0.4517458000 2 C11_0 C -0.7483924700 0.4363780885 -0.3846415447 C3 0.0995224000 2 N0_0 N -0.7474074354 0.8999393478 -0.4633890112 N -0.5066723000 2 C9_0 C -0.5438638619 0.7534474995 -0.4085410022 C3 -0.4854364000 2 C1_0 C -0.8219132317 0.2393964390 -0.3603521115 C4 -0.1639421000 3 C10_0 C -0.5601240586 0.5781931616 -0.3803470099 C3 -0.1193350000 2 C2_0 C -0.9055684861 0.9234431188 -0.4917372991 C3 0.4659746000 2 H0_0 H -0.6254466767 1.0321214175 -0.4641180731 H 0.3325750000 0 C0_0 C -0.3728918798 0.9272231840 -0.4102403394 C2 0.5043514000 1 H1_0 H -0.8237699990 0.0742855895 -0.3756538175 H 0.0677642000 0 H2_0 H -0.9987860577 0.2635327579 -0.3495961747 H 0.0677642000 0 H3_0 H -0.7030056373 0.2241332849 -0.3364572175 H 0.0677642000 0 H8_0 H -0.4363107737 0.5579021094 -0.3575045260 H 0.1201610000 0 C3_0 C -0.8859029918 1.1128782611 -0.5177824822 C3 -0.3694294000 2 C7_0 C -1.0912801585 0.7675123428 -0.4976771691 C3 -0.1393062000 2 N2_0 N -0.2360673845 1.0765633593 -0.4125795277 N -0.4826460000 1 N1_0 N -0.6989161436 1.2752926468 -0.5166253317 N 0.6580224000 2 C4_0 C -1.0498500029 1.1435247441 -0.5466730125 C3 -0.0094750000 2 C6_0 C -1.2481469551 0.7986603402 -0.5266547031 C3 -0.1201610000 2 H7_0 H -1.1138013970 0.6185136562 -0.4793000046 H 0.1201610000 0 O0_0 O -0.6797873219 1.4210896195 -0.5425560924 O1 -0.3770620000 2 O1_0 O -0.5547188058 1.2695710243 -0.4897876147 O1 -0.3770620000 2 C5_0 C -1.2296337116 0.9887599919 -0.5512203445 C3 -0.1201610000 2 H4_0 H -1.0278236114 1.2914391873 -0.5652826646 H 0.1201610000 0 H6_0 H -1.3876668798 0.6727890007 -0.5301031712 H 0.1201610000 0 H5_0 H -1.3542907846 1.0123382299 -0.5738725626 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_876 _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 13.6821345485 _cell_length_b 9.0463271370 _cell_length_c 19.3320111709 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.7673405672 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1221526656 0.0933905665 0.0288650785 S2 -0.0456008000 3 C8_0 C -0.1444477133 -0.0919994394 0.0426680617 C3 0.4517458000 2 C11_0 C -0.1495909263 0.1432166138 0.1116176568 C3 0.0995224000 2 N0_0 N -0.1311225009 -0.2075769540 -0.0014429746 N -0.5066723000 2 C9_0 C -0.1733907676 -0.1123813678 0.1095767172 C3 -0.4854364000 2 C1_0 C -0.1435543582 0.3002821780 0.1345597039 C4 -0.1639421000 3 C10_0 C -0.1755426677 0.0220836413 0.1480306498 C3 -0.1193350000 2 C2_0 C -0.1072418656 -0.2114574311 -0.0685982783 C3 0.4659746000 2 H0_0 H -0.1361896420 -0.3132407248 0.0185713713 H 0.3325750000 0 C0_0 C -0.1963155320 -0.2509837879 0.1367018248 C2 0.5043514000 1 H1_0 H -0.1690809224 0.3094820284 0.1863350083 H 0.0677642000 0 H2_0 H -0.1889149053 0.3736792072 0.0994963001 H 0.0677642000 0 H3_0 H -0.0680943420 0.3429228106 0.1363962588 H 0.0677642000 0 H8_0 H -0.1970091094 0.0283154617 0.2007455722 H 0.1201610000 0 C3_0 C -0.0881868705 -0.3497152631 -0.1011089593 C3 -0.3694294000 2 C7_0 C -0.1021823231 -0.0831737531 -0.1096465958 C3 -0.1393062000 2 N2_0 N -0.2148743101 -0.3651750170 0.1607560773 N -0.4826460000 1 N1_0 N -0.0960811415 -0.4896300873 -0.0669594002 N 0.6580224000 2 C4_0 C -0.0631605032 -0.3540208998 -0.1697724145 C3 -0.0094750000 2 C6_0 C -0.0788417158 -0.0904671228 -0.1775197369 C3 -0.1201610000 2 H7_0 H -0.1210705702 0.0238278752 -0.0892317698 H 0.1201610000 0 O0_0 O -0.0825439474 -0.6060507236 -0.0989308649 O1 -0.3770620000 2 O1_0 O -0.1177811887 -0.4919354571 -0.0046803932 O1 -0.3770620000 2 C5_0 C -0.0579042833 -0.2260329794 -0.2081148779 C3 -0.1201610000 2 H4_0 H -0.0495813731 -0.4619219551 -0.1915270864 H 0.1201610000 0 H6_0 H -0.0787892611 0.0118469160 -0.2071964951 H 0.1201610000 0 H5_0 H -0.0396341808 -0.2312104605 -0.2616126325 H 0.1201610000 0 H5_1 H 0.0159004933 0.2471633544 0.2515210666 H 0.1201610000 0 C5_1 C 0.0434232342 0.2516336528 0.3063342219 C3 -0.1201610000 2 C4_1 C 0.0537675299 0.1237300863 0.3453077067 C3 -0.0094750000 2 C6_1 C 0.0701454713 0.3871371551 0.3383116532 C3 -0.1201610000 2 C3_1 C 0.0888232362 0.1278686698 0.4161544789 C3 -0.3694294000 2 H4_1 H 0.0354514185 0.0160629097 0.3226971357 H 0.1201610000 0 C7_1 C 0.1035396048 0.3943737274 0.4081369923 C3 -0.1393062000 2 H6_1 H 0.0664814662 0.4890807999 0.3082726848 H 0.1201610000 0 N1_1 N 0.1001248893 -0.0118737727 0.4512332889 N 0.6580224000 2 C2_1 C 0.1125300359 0.2662790561 0.4502010416 C3 0.4659746000 2 H7_1 H 0.1259575708 0.5011204338 0.4301847372 H 0.1201610000 0 O0_1 O 0.1300722376 -0.0140111432 0.5155681078 O1 -0.3770620000 2 O1_1 O 0.0811566101 -0.1283556124 0.4182211004 O1 -0.3770620000 2 N0_1 N 0.1425366600 0.2711818680 0.5198834764 N -0.5066723000 2 C8_1 C 0.1563295726 0.3878412453 0.5653294356 C3 0.4517458000 2 H0_1 H 0.1500183159 0.1659345926 0.5408772164 H 0.3325750000 0 S0_1 S 0.1277816764 0.5716874773 0.5487927703 S2 -0.0456008000 3 C9_1 C 0.1900508835 0.3692901998 0.6357405069 C3 -0.4854364000 2 C11_1 C 0.1584945864 0.6230371323 0.6349924003 C3 0.0995224000 2 C0_1 C 0.2181886565 0.2311942947 0.6648026040 C2 0.5043514000 1 C10_1 C 0.1901886939 0.5036339962 0.6745473614 C3 -0.1193350000 2 C1_1 C 0.1503329170 0.7800006848 0.6569314311 C4 -0.1639421000 3 N2_1 N 0.2413964718 0.1164997324 0.6893910709 N -0.4826460000 1 H8_1 H 0.2127698209 0.5117252555 0.7300848832 H 0.1201610000 0 H1_1 H 0.1619040765 0.7859721591 0.7137908885 H 0.0677642000 0 H2_1 H 0.0781029005 0.8268115797 0.6390731982 H 0.0677642000 0 H3_1 H 0.2054623626 0.8508710061 0.6360873635 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_877 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3643760450 _cell_length_b 10.6385572322 _cell_length_c 15.7734482159 _cell_angle_alpha 82.9276548379 _cell_angle_beta 99.4725364184 _cell_angle_gamma 81.2742589526 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5660584172 0.2195846676 0.0853790194 S2 -0.0456008000 3 C8_0 C 0.4030311075 0.3526888844 0.0347632197 C3 0.4517458000 2 C11_0 C 0.5913943089 0.1646587255 -0.0118098970 C3 0.0995224000 2 N0_0 N 0.3149006024 0.4454563943 0.0743861371 N -0.5066723000 2 C9_0 C 0.3698165776 0.3534624968 -0.0556121854 C3 -0.4854364000 2 C1_0 C 0.7282803043 0.0464032519 -0.0126058501 C4 -0.1639421000 3 C10_0 C 0.4777851679 0.2455553286 -0.0805548295 C3 -0.1193350000 2 C2_0 C 0.3369292349 0.4645566944 0.1595767735 C3 0.4659746000 2 H0_0 H 0.2178973946 0.5188204444 0.0346437348 H 0.3325750000 0 C0_0 C 0.2465180627 0.4520745829 -0.1143845466 C2 0.5043514000 1 H1_0 H 0.7457080966 -0.0246745421 0.0460482763 H 0.0677642000 0 H2_0 H 0.8661133109 0.0708328622 -0.0182126457 H 0.0677642000 0 H3_0 H 0.6811264962 0.0009575730 -0.0690945651 H 0.0677642000 0 H8_0 H 0.4704570486 0.2292056911 -0.1476474457 H 0.1201610000 0 C3_0 C 0.2376352782 0.5783504824 0.1826518072 C3 -0.3694294000 2 C7_0 C 0.4562485948 0.3774388257 0.2282792784 C3 -0.1393062000 2 N2_0 N 0.1449118549 0.5347002610 -0.1634735501 N -0.4826460000 1 N1_0 N 0.1146340020 0.6759460553 0.1196190202 N 0.6580224000 2 C4_0 C 0.2587916030 0.5992146216 0.2697515349 C3 -0.0094750000 2 C6_0 C 0.4763620144 0.4007694918 0.3133875495 C3 -0.1201610000 2 H7_0 H 0.5358530961 0.2891950631 0.2157790571 H 0.1201610000 0 O0_0 O 0.0404179791 0.7760615935 0.1434284573 O1 -0.3770620000 2 O1_0 O 0.0825494485 0.6598986252 0.0405920923 O1 -0.3770620000 2 C5_0 C 0.3771270927 0.5121055150 0.3350139671 C3 -0.1201610000 2 H4_0 H 0.1777614684 0.6854135438 0.2841726081 H 0.1201610000 0 H6_0 H 0.5707371660 0.3312493571 0.3642408368 H 0.1201610000 0 H5_0 H 0.3934492911 0.5307230958 0.4019671572 H 0.1201610000 0 H3_1 H 0.9755955653 0.2442082868 0.1531967020 H 0.0677642000 0 C1_1 C 1.0823744485 0.1570217509 0.1649492296 C4 -0.1639421000 3 C11_1 C 1.1316516093 0.0999348920 0.2586353892 C3 0.0995224000 2 H1_1 H 1.2048966370 0.1837079948 0.1403438773 H 0.0677642000 0 H2_1 H 1.0299372327 0.0862582624 0.1268110279 H 0.0677642000 0 S0_1 S 1.1368758118 0.1985410487 0.3386101497 S2 -0.0456008000 3 C10_1 C 1.1789241539 -0.0268756158 0.2949521805 C3 -0.1193350000 2 C8_1 C 1.2058962332 0.0703920647 0.4221628566 C3 0.4517458000 2 C9_1 C 1.2209253508 -0.0459841497 0.3879391419 C3 -0.4854364000 2 H8_1 H 1.1799201003 -0.1048987158 0.2563155363 H 0.1201610000 0 N0_1 N 1.2340593555 0.0761906931 0.5097087487 N -0.5066723000 2 C0_1 C 1.2627790512 -0.1673740735 0.4405821479 C2 0.5043514000 1 C2_1 C 1.2269475993 0.1793460172 0.5541842395 C3 0.4659746000 2 H0_1 H 1.2569786659 -0.0099134466 0.5518503518 H 0.3325750000 0 N2_1 N 1.2945611037 -0.2683401883 0.4844548576 N -0.4826460000 1 C3_1 C 1.2342934561 0.1606090762 0.6462961938 C3 -0.3694294000 2 C7_1 C 1.2132390317 0.3073854160 0.5136312530 C3 -0.1393062000 2 N1_1 N 1.2698587110 0.0354270318 0.6979286305 N 0.6580224000 2 C4_1 C 1.2079166636 0.2665316929 0.6909539997 C3 -0.0094750000 2 C6_1 C 1.1956481390 0.4099991414 0.5595450375 C3 -0.1201610000 2 H7_1 H 1.2216126452 0.3263837462 0.4452103959 H 0.1201610000 0 O0_1 O 1.2831018370 0.0271383681 0.7781771919 O1 -0.3770620000 2 O1_1 O 1.2889006914 -0.0639324188 0.6609463549 O1 -0.3770620000 2 C5_1 C 1.1861741955 0.3907555490 0.6483220618 C3 -0.1201610000 2 H4_1 H 1.2031626824 0.2466143561 0.7597734896 H 0.1201610000 0 H6_1 H 1.1896390165 0.5069798080 0.5260278360 H 0.1201610000 0 H5_1 H 1.1655438856 0.4716967319 0.6838614802 H 0.1201610000 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 11.9868255484 _cell_length_b 7.3212418330 _cell_length_c 29.3449206962 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.0913300884 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3547608117 0.8009083109 0.4795132800 S2 -0.0456008000 3 C8_0 C 0.3232580458 0.6735672237 0.4271014602 C3 0.4517458000 2 C11_0 C 0.2064139678 0.8174358334 0.4741852283 C3 0.0995224000 2 N0_0 N 0.4020138217 0.6078753636 0.4064878029 N -0.5066723000 2 C9_0 C 0.2000039936 0.6468325745 0.4061391112 C3 -0.4854364000 2 C1_0 C 0.1719312034 0.9152908350 0.5119863186 C4 -0.1639421000 3 C10_0 C 0.1353333837 0.7286343029 0.4335332135 C3 -0.1193350000 2 C2_0 C 0.5233388025 0.5977200321 0.4232796440 C3 0.4659746000 2 H0_0 H 0.3660144896 0.5472026417 0.3726323613 H 0.3325750000 0 C0_0 C 0.1485732019 0.5486136693 0.3626776036 C2 0.5043514000 1 H1_0 H 0.1308694507 1.0481329567 0.4986923808 H 0.0677642000 0 H2_0 H 0.2491442461 0.9407170545 0.5447461060 H 0.0677642000 0 H3_0 H 0.1075304191 0.8335977490 0.5222633184 H 0.0677642000 0 H8_0 H 0.0394619909 0.7169821417 0.4234875058 H 0.1201610000 0 C3_0 C 0.5841949332 0.5129723964 0.3943194942 C3 -0.3694294000 2 C7_0 C 0.5949082569 0.6641072793 0.4693082574 C3 -0.1393062000 2 N2_0 N 0.1077370372 0.4680097392 0.3262346915 N -0.4826460000 1 N1_0 N 0.5228048093 0.4289429581 0.3485059973 N 0.6580224000 2 C4_0 C 0.7091085363 0.5039361351 0.4109130463 C3 -0.0094750000 2 C6_0 C 0.7172669408 0.6498143909 0.4851704111 C3 -0.1201610000 2 H7_0 H 0.5545639175 0.7245054666 0.4937648184 H 0.1201610000 0 O0_0 O 0.4103571844 0.4390891131 0.3306846182 O1 -0.3770620000 2 O1_0 O 0.5806739289 0.3458757845 0.3267452288 O1 -0.3770620000 2 C5_0 C 0.7759096192 0.5720614436 0.4558292681 C3 -0.1201610000 2 H4_0 H 0.7508017740 0.4399950775 0.3874050231 H 0.1201610000 0 H6_0 H 0.7685583682 0.6980621311 0.5213983173 H 0.1201610000 0 H5_0 H 0.8723923982 0.5619954831 0.4688333439 H 0.1201610000 0 O1_1 O 0.5321104686 0.8931014191 0.5946575035 O1 -0.3770620000 2 N1_1 N 0.6426737556 0.8951544938 0.6131903210 N 0.6580224000 2 O0_1 O 0.7074126080 0.8227589268 0.5918879019 O1 -0.3770620000 2 C3_1 C 0.6976531826 0.9816139348 0.6593361503 C3 -0.3694294000 2 C2_1 C 0.8236574825 1.0063443782 0.6806630252 C3 0.4659746000 2 C4_1 C 0.6212010216 1.0449065665 0.6830288328 C3 -0.0094750000 2 N0_1 N 0.8971925628 0.9533574817 0.6562426879 N -0.5066723000 2 C7_1 C 0.8663946517 1.0879589475 0.7270496241 C3 -0.1393062000 2 C5_1 C 0.6656834770 1.1304296728 0.7275546126 C3 -0.1201610000 2 H4_1 H 0.5266140774 1.0212506976 0.6651266864 H 0.1201610000 0 C8_1 C 1.0142762219 0.9902566951 0.6642694624 C3 0.4517458000 2 H0_1 H 0.8519657186 0.8782055861 0.6256252966 H 0.3325750000 0 C6_1 C 0.7892981374 1.1485629177 0.7496671882 C3 -0.1201610000 2 H7_1 H 0.9614754649 1.0974389807 0.7466855038 H 0.1201610000 0 H5_1 H 0.6065647366 1.1781838471 0.7460829101 H 0.1201610000 0 S0_1 S 1.1028366520 1.1460015379 0.7050553193 S2 -0.0456008000 3 C9_1 C 1.0773982980 0.9132356237 0.6365201066 C3 -0.4854364000 2 H6_1 H 0.8261426291 1.2088850319 0.7857012527 H 0.1201610000 0 C11_1 C 1.2223419041 1.1114312436 0.6852870327 C3 0.0995224000 2 C0_1 C 1.0285436010 0.7839131800 0.5995956816 C2 0.5043514000 1 C10_1 C 1.1953566613 0.9842593806 0.6489956813 C3 -0.1193350000 2 C1_1 C 1.3357282428 1.2127827931 0.7081399822 C4 -0.1639421000 3 N2_1 N 0.9898326879 0.6778176345 0.5681626136 N -0.4826460000 1 H8_1 H 1.2581490138 0.9383608166 0.6320594177 H 0.1201610000 0 H1_1 H 1.3995973772 1.1695952038 0.6910378570 H 0.0677642000 0 H2_1 H 1.3236231068 1.3611356532 0.7032054802 H 0.0677642000 0 H3_1 H 1.3744041676 1.1863160103 0.7473278812 H 0.0677642000 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 14.6138381505 _cell_length_b 3.9749569522 _cell_length_c 24.7648842698 _cell_angle_alpha 90.0000000000 _cell_angle_beta 54.1040251024 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.8581120833 0.5181439173 0.9156148833 S2 -0.0456008000 3 C8_0 C -1.7701128533 0.3604856663 0.9346683212 C3 0.4517458000 2 C11_0 C -1.7537861494 0.5103332352 0.8304643526 C3 0.0995224000 2 N0_0 N -1.8172337538 0.2810406935 1.0003973537 N -0.5066723000 2 C9_0 C -1.6615797948 0.3111468436 0.8763452696 C3 -0.4854364000 2 C1_0 C -1.7786805741 0.6084355186 0.7822105885 C4 -0.1639421000 3 C10_0 C -1.6540507824 0.3995479160 0.8176977499 C3 -0.1193350000 2 C2_0 C -1.7783625270 0.3482489859 1.0380534266 C3 0.4659746000 2 H0_0 H -1.8960773326 0.1700968120 1.0285540646 H 0.3325750000 0 C0_0 C -1.5713395654 0.1631523449 0.8737300412 C2 0.5043514000 1 H1_0 H -1.8023471073 0.8748517538 0.7872578347 H 0.0677642000 0 H2_0 H -1.8495382770 0.4615136517 0.7902988920 H 0.0677642000 0 H3_0 H -1.7036336619 0.5641637932 0.7312395458 H 0.0677642000 0 H8_0 H -1.5771817978 0.3710771899 0.7674301868 H 0.1201610000 0 C3_0 C -1.8400807407 0.2363862553 1.1057778664 C3 -0.3694294000 2 C7_0 C -1.6786778812 0.5333410713 1.0130264230 C3 -0.1393062000 2 N2_0 N -1.4958086843 0.0359511245 0.8703420166 N -0.4826460000 1 N1_0 N -1.9424550654 0.0455501522 1.1369118879 N 0.6580224000 2 C4_0 C -1.8012163346 0.3053816425 1.1448393331 C3 -0.0094750000 2 C6_0 C -1.6423104044 0.5997837193 1.0524805278 C3 -0.1201610000 2 H7_0 H -1.6308406911 0.6301340177 0.9623631494 H 0.1201610000 0 O0_0 O -1.9889848787 -0.0617012416 1.1945251479 O1 -0.3770620000 2 O1_0 O -1.9838662459 -0.0138675470 1.1047221095 O1 -0.3770620000 2 C5_0 C -1.7025180411 0.4836890176 1.1184954296 C3 -0.1201610000 2 H4_0 H -1.8520936546 0.2167180630 1.1960730071 H 0.1201610000 0 H6_0 H -1.5661487143 0.7491801490 1.0320889036 H 0.1201610000 0 H5_0 H -1.6713892326 0.5357474635 1.1481788004 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_880 _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 46.8679448774 _cell_length_b 25.0661391034 _cell_length_c 3.9864014400 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0376403321 -0.0322985773 0.2152999160 S2 -0.0456008000 3 C8_0 C -0.0581173002 0.0184558697 0.0472496085 C3 0.4517458000 2 C11_0 C -0.0654238932 -0.0780231122 0.2015519343 C3 0.0995224000 2 N0_0 N -0.0448543142 0.0661491355 -0.0281134248 N -0.5066723000 2 C9_0 C -0.0859909852 0.0006702686 -0.0094251579 C3 -0.4854364000 2 C1_0 C -0.0615087958 -0.1345906551 0.3067927183 C4 -0.1639421000 3 C10_0 C -0.0896637989 -0.0542336889 0.0818600894 C3 -0.1193350000 2 C2_0 C -0.0546699925 0.1173448543 0.0143025246 C3 0.4659746000 2 H0_0 H -0.0244766246 0.0655150650 -0.1260738252 H 0.3325750000 0 C0_0 C -0.1075600242 0.0311225681 -0.1648820919 C2 0.5043514000 1 H1_0 H -0.0434640348 -0.1533439635 0.1762127701 H 0.0677642000 0 H2_0 H -0.0810417713 -0.1569271076 0.2493790590 H 0.0677642000 0 H3_0 H -0.0570258342 -0.1378229267 0.5763074895 H 0.0677642000 0 H8_0 H -0.1096478778 -0.0758141008 0.0522209677 H 0.1201610000 0 C3_0 C -0.0388073858 0.1619359348 -0.1101614759 C3 -0.3694294000 2 C7_0 C -0.0802873492 0.1285916075 0.1859104286 C3 -0.1393062000 2 N2_0 N -0.1254531101 0.0560531483 -0.2973359548 N -0.4826460000 1 N1_0 N -0.0125445746 0.1557212627 -0.2912688517 N 0.6580224000 2 C4_0 C -0.0486219912 0.2144204770 -0.0638343800 C3 -0.0094750000 2 C6_0 C -0.0896100355 0.1805240263 0.2272293490 C3 -0.1201610000 2 H7_0 H -0.0926228909 0.0960551463 0.2929288648 H 0.1201610000 0 O0_0 O -0.0009666878 0.1954463970 -0.4179866423 O1 -0.3770620000 2 O1_0 O -0.0017253165 0.1094095278 -0.3207842476 O1 -0.3770620000 2 C5_0 C -0.0739572960 0.2239875723 0.1024378702 C3 -0.1201610000 2 H4_0 H -0.0354846787 0.2467174296 -0.1596929213 H 0.1201610000 0 H6_0 H -0.1093689124 0.1876160391 0.3639421352 H 0.1201610000 0 H5_0 H -0.0816798695 0.2644767700 0.1407234045 H 0.1201610000 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 19.4445041072 _cell_length_b 15.6186947500 _cell_length_c 3.9021561792 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4084309686 0.5811113268 0.9277117265 S2 -0.0456008000 3 C8_0 C -0.3482998941 0.6626818064 0.9478433482 C3 0.4517458000 2 C11_0 C -0.3513147860 0.5102768276 0.7342292228 C3 0.0995224000 2 N0_0 N -0.3563718931 0.7415873193 1.0980927897 N -0.5066723000 2 C9_0 C -0.2860757413 0.6346323052 0.8047679378 C3 -0.4854364000 2 C1_0 C -0.3734161149 0.4217467514 0.6440426816 C4 -0.1639421000 3 C10_0 C -0.2888086599 0.5482890369 0.6846615085 C3 -0.1193350000 2 C2_0 C -0.4141381821 0.7837840039 1.2083551820 C3 0.4659746000 2 H0_0 H -0.3120698717 0.7756895783 1.1546506739 H 0.3325750000 0 C0_0 C -0.2275871177 0.6876458617 0.7807987881 C2 0.5043514000 1 H1_0 H -0.4229626770 0.4214583309 0.5077786821 H 0.0677642000 0 H2_0 H -0.3786202789 0.3809201203 0.8723376646 H 0.0677642000 0 H3_0 H -0.3348115684 0.3917654632 0.4782669907 H 0.0677642000 0 H8_0 H -0.2459799315 0.5163243523 0.5589420731 H 0.1201610000 0 C3_0 C -0.4085353133 0.8630060972 1.3919497988 C3 -0.3694294000 2 C7_0 C -0.4814102150 0.7535585354 1.1451402046 C3 -0.1393062000 2 N2_0 N -0.1795790795 0.7326025008 0.7589355633 N -0.4826460000 1 N1_0 N -0.3435475187 0.8994792344 1.4874086134 N 0.6580224000 2 C4_0 C -0.4675932849 0.9077693092 1.4961544736 C3 -0.0094750000 2 C6_0 C -0.5389730995 0.7984198723 1.2512071013 C3 -0.1201610000 2 H7_0 H -0.4885400641 0.6955405622 0.9954415696 H 0.1201610000 0 O0_0 O -0.2886582602 0.8646871817 1.3830090228 O1 -0.3770620000 2 O1_0 O -0.3425102131 0.9641964619 1.6751532034 O1 -0.3770620000 2 C5_0 C -0.5324899345 0.8762915994 1.4280256226 C3 -0.1201610000 2 H4_0 H -0.4601098933 0.9675855662 1.6335531387 H 0.1201610000 0 H6_0 H -0.5898147252 0.7735587833 1.1895999392 H 0.1201610000 0 H5_0 H -0.5780663555 0.9111410983 1.5107349584 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_882 _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 8.3102803750 _cell_length_b 8.3102803750 _cell_length_c 29.8784463241 _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 -0.6101737429 0.0479538502 -0.0041894784 S2 -0.0456008000 3 C8_0 C -0.5652667566 -0.1298641099 0.0077010613 C3 0.4517458000 2 C11_0 C -0.6496029862 -0.0108641269 -0.0605005105 C3 0.0995224000 2 N0_0 N -0.4954103641 -0.1515939622 0.0477561562 N -0.5066723000 2 C9_0 C -0.5821524204 -0.2310554190 -0.0310413602 C3 -0.4854364000 2 C1_0 C -0.7073752866 0.0908913722 -0.0916279921 C4 -0.1639421000 3 C10_0 C -0.6273686037 -0.1600241055 -0.0696331664 C3 -0.1193350000 2 C2_0 C -0.5419345516 -0.1283943592 0.0903124247 C3 0.4659746000 2 H0_0 H -0.3831797484 -0.1725645759 0.0468165944 H 0.3325750000 0 C0_0 C -0.5642188708 -0.3910500216 -0.0305719557 C2 0.5043514000 1 H1_0 H -0.6990145916 0.0518869389 -0.1262338111 H 0.0677642000 0 H2_0 H -0.6177160775 0.2415579008 -0.0878779337 H 0.0677642000 0 H3_0 H -0.8511378277 0.0581851905 -0.0853249173 H 0.0677642000 0 H8_0 H -0.6444166290 -0.2190881965 -0.1029536242 H 0.1201610000 0 C3_0 C -0.4319046605 -0.1199333614 0.1280604122 C3 -0.3694294000 2 C7_0 C -0.7021918646 -0.1155749009 0.0990571466 C3 -0.1393062000 2 N2_0 N -0.5545600854 -0.5268406436 -0.0295629617 N -0.4826460000 1 N1_0 N -0.2656056816 -0.1305495193 0.1237043207 N 0.6580224000 2 C4_0 C -0.4841203563 -0.1005731861 0.1716512519 C3 -0.0094750000 2 C6_0 C -0.7513596011 -0.0966590922 0.1420897756 C3 -0.1201610000 2 H7_0 H -0.7909406798 -0.1255758493 0.0711552723 H 0.1201610000 0 O0_0 O -0.2189047577 -0.1604044568 0.0855994074 O1 -0.3770620000 2 O1_0 O -0.1690429290 -0.1090372632 0.1576393747 O1 -0.3770620000 2 C5_0 C -0.6415642577 -0.0881007161 0.1788458949 C3 -0.1201610000 2 H4_0 H -0.3970485158 -0.0973118293 0.1991738095 H 0.1201610000 0 H6_0 H -0.8787118885 -0.0916755977 0.1473191540 H 0.1201610000 0 H5_0 H -0.6819528500 -0.0747778743 0.2127077775 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_883 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 23.5146502459 _cell_length_b 8.4622745123 _cell_length_c 13.4038311984 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.4626932959 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3812875332 0.5378738658 -0.5985266435 S2 -0.0456008000 3 C8_0 C -0.4112454650 0.3474150233 -0.5701074691 C3 0.4517458000 2 C11_0 C -0.4202374142 0.5945204845 -0.4603208769 C3 0.0995224000 2 N0_0 N -0.3919629215 0.2220969104 -0.6421175598 N -0.5066723000 2 C9_0 C -0.4516651021 0.3321272438 -0.4576365806 C3 -0.4854364000 2 C1_0 C -0.4130559308 0.7565254827 -0.4238011999 C4 -0.1639421000 3 C10_0 C -0.4555767226 0.4731382186 -0.3964060932 C3 -0.1193350000 2 C2_0 C -0.3612176815 0.2208650447 -0.7551587063 C3 0.4659746000 2 H0_0 H -0.3945332944 0.1109499986 -0.6089133116 H 0.3325750000 0 C0_0 C -0.4834260740 0.1912613324 -0.4093578342 C2 0.5043514000 1 H1_0 H -0.4334662715 0.7583297451 -0.3331656621 H 0.0677642000 0 H2_0 H -0.4373717427 0.8459855807 -0.4505332694 H 0.0677642000 0 H3_0 H -0.3632394716 0.7905737150 -0.4560271135 H 0.0677642000 0 H8_0 H -0.4823927979 0.4824413380 -0.3071293276 H 0.1201610000 0 C3_0 C -0.3294926466 0.0821592504 -0.8138840662 C3 -0.3694294000 2 C7_0 C -0.3600998172 0.3548993747 -0.8188782532 C3 -0.1393062000 2 N2_0 N -0.5102980421 0.0751406827 -0.3676119394 N -0.4826460000 1 N1_0 N -0.3259642573 -0.0606948232 -0.7589408683 N 0.6580224000 2 C4_0 C -0.2979803511 0.0826059294 -0.9298490940 C3 -0.0094750000 2 C6_0 C -0.3286200174 0.3524893977 -0.9329882795 C3 -0.1201610000 2 H7_0 H -0.3861295570 0.4601088886 -0.7772072043 H 0.1201610000 0 O0_0 O -0.2964248146 -0.1761412440 -0.8153971435 O1 -0.3770620000 2 O1_0 O -0.3521780108 -0.0663360824 -0.6545863696 O1 -0.3770620000 2 C5_0 C -0.2966254538 0.2166155595 -0.9895464806 C3 -0.1201610000 2 H4_0 H -0.2748871215 -0.0258618863 -0.9707953797 H 0.1201610000 0 H6_0 H -0.3294674877 0.4568894545 -0.9799084796 H 0.1201610000 0 H5_0 H -0.2720523311 0.2171268989 -1.0793794942 H 0.1201610000 0 H4_1 H -0.2397264783 0.4058731851 -0.7547044865 H 0.1201610000 0 C4_1 C -0.1917820377 0.4451657571 -0.7765167661 C3 -0.0094750000 2 C3_1 C -0.1452102504 0.3286597014 -0.7966505475 C3 -0.3694294000 2 C5_1 C -0.1766559450 0.6036587767 -0.7861361735 C3 -0.1201610000 2 N1_1 N -0.1657389250 0.1679077895 -0.7836681892 N 0.6580224000 2 C2_1 C -0.0805752788 0.3723892744 -0.8288209312 C3 0.4659746000 2 C6_1 C -0.1135371961 0.6478964528 -0.8178563132 C3 -0.1201610000 2 H5_1 H -0.2128862108 0.6925242460 -0.7718986160 H 0.1201610000 0 O0_1 O -0.1255829015 0.0572570087 -0.8060957390 O1 -0.3770620000 2 O1_1 O -0.2232246946 0.1377838931 -0.7490922628 O1 -0.3770620000 2 N0_1 N -0.0358373124 0.2580867519 -0.8487964563 N -0.5066723000 2 C7_1 C -0.0669213432 0.5359321666 -0.8389652360 C3 -0.1393062000 2 H6_1 H -0.1004482893 0.7723328155 -0.8277784909 H 0.1201610000 0 C8_1 C 0.0279766357 0.2659098220 -0.8831716091 C3 0.4517458000 2 H0_1 H -0.0548555456 0.1462186211 -0.8435869907 H 0.3325750000 0 H7_1 H -0.0188822935 0.5781432714 -0.8658987854 H 0.1201610000 0 S0_1 S 0.0718711798 0.4316333871 -0.8876166256 S2 -0.0456008000 3 C9_1 C 0.0674941606 0.1329335198 -0.9183939333 C3 -0.4854364000 2 C11_1 C 0.1422231947 0.3269785821 -0.9379440678 C3 0.0995224000 2 C0_1 C 0.0454349090 -0.0217537933 -0.9184327776 C2 0.5043514000 1 C10_1 C 0.1321560229 0.1706118323 -0.9503973432 C3 -0.1193350000 2 C1_1 C 0.2025072710 0.4095359712 -0.9607236840 C4 -0.1639421000 3 N2_1 N 0.0274202866 -0.1513826499 -0.9162126526 N -0.4826460000 1 H8_1 H 0.1696081252 0.0830821348 -0.9823065429 H 0.1201610000 0 H1_1 H 0.2056019882 0.5239494727 -1.0014969128 H 0.0677642000 0 H2_1 H 0.2078722707 0.4317221664 -0.8842964766 H 0.0677642000 0 H3_1 H 0.2421583191 0.3368034714 -1.0162315263 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_884 _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 7.7647564287 _cell_length_b 8.2097540403 _cell_length_c 18.8789856468 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5280011738 0.6580387578 0.3270915759 S2 -0.0456008000 3 C8_0 C 0.4887175078 0.8606122143 0.3453622918 C3 0.4517458000 2 C11_0 C 0.6324922268 0.7027836326 0.2479581512 C3 0.0995224000 2 N0_0 N 0.4044232116 0.9235232351 0.4031117088 N -0.5066723000 2 C9_0 C 0.5583067029 0.9598074618 0.2919005011 C3 -0.4854364000 2 C1_0 C 0.7075072193 0.5709745451 0.2033903630 C4 -0.1639421000 3 C10_0 C 0.6380065356 0.8674925834 0.2368005550 C3 -0.1193350000 2 C2_0 C 0.3177841859 0.8508095052 0.4578891423 C3 0.4659746000 2 H0_0 H 0.3963922857 1.0495130948 0.4062567839 H 0.3325750000 0 C0_0 C 0.5542758529 1.1311158958 0.2953650973 C2 0.5043514000 1 H1_0 H 0.6114304168 0.4794990330 0.1877857490 H 0.0677642000 0 H2_0 H 0.8087316650 0.5053996034 0.2323584840 H 0.0677642000 0 H3_0 H 0.7634726923 0.6252173137 0.1555834391 H 0.0677642000 0 H8_0 H 0.7001923814 0.9223442547 0.1909886345 H 0.1201610000 0 C3_0 C 0.2390444872 0.9490614129 0.5118772715 C3 -0.3694294000 2 C7_0 C 0.3001981893 0.6801581360 0.4649031879 C3 -0.1393062000 2 N2_0 N 0.5524739701 1.2732839526 0.3005697131 N -0.4826460000 1 N1_0 N 0.2409364771 1.1234109652 0.5102848148 N 0.6580224000 2 C4_0 C 0.1518586508 0.8762987771 0.5690619323 C3 -0.0094750000 2 C6_0 C 0.2124137113 0.6112991539 0.5211403334 C3 -0.1201610000 2 H7_0 H 0.3540884551 0.5993834138 0.4250457314 H 0.1201610000 0 O0_0 O 0.1707292937 1.2006833323 0.5595396988 O1 -0.3770620000 2 O1_0 O 0.3123123694 1.1969205398 0.4590502602 O1 -0.3770620000 2 C5_0 C 0.1382161708 0.7092935995 0.5740337500 C3 -0.1201610000 2 H4_0 H 0.0934278044 0.9561238304 0.6082588020 H 0.1201610000 0 H6_0 H 0.2014070217 0.4790066067 0.5238322526 H 0.1201610000 0 H5_0 H 0.0690255733 0.6549579401 0.6181837388 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_885 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.1967037216 _cell_length_b 3.8317511779 _cell_length_c 15.3029705481 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.2779692616 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3370664972 0.4418777327 -0.1130261674 S2 -0.0456008000 3 C8_0 C -0.3475085885 0.5512124246 -0.2144618722 C3 0.4517458000 2 C11_0 C -0.2965811129 0.5769157454 -0.1451073226 C3 0.0995224000 2 N0_0 N -0.3772989769 0.4852827616 -0.2403292908 N -0.5066723000 2 C9_0 C -0.3202067023 0.6885480235 -0.2710122338 C3 -0.4854364000 2 C1_0 C -0.2728630704 0.5650121809 -0.0815746771 C4 -0.1639421000 3 C10_0 C -0.2914340497 0.6991243553 -0.2303621102 C3 -0.1193350000 2 C2_0 C -0.4073837095 0.4183649015 -0.1890664287 C3 0.4659746000 2 H0_0 H -0.3776703009 0.4538602636 -0.3072475030 H 0.3325750000 0 C0_0 C -0.3215136245 0.8115347052 -0.3571118506 C2 0.5043514000 1 H1_0 H -0.2828934055 0.7024830995 -0.0199175913 H 0.0677642000 0 H2_0 H -0.2496393994 0.6900236508 -0.1113847580 H 0.0677642000 0 H3_0 H -0.2674796587 0.2964551823 -0.0634440777 H 0.0677642000 0 H8_0 H -0.2679691703 0.8034973935 -0.2631101565 H 0.1201610000 0 C3_0 C -0.4338510377 0.2748346587 -0.2274752134 C3 -0.3694294000 2 C7_0 C -0.4138423771 0.4881453922 -0.0971250091 C3 -0.1393062000 2 N2_0 N -0.3224949621 0.9205553051 -0.4281513021 N -0.4826460000 1 N1_0 N -0.4306335409 0.1952683623 -0.3203081772 N 0.6580224000 2 C4_0 C -0.4644231312 0.2028010198 -0.1746329563 C3 -0.0094750000 2 C6_0 C -0.4442421731 0.4180626290 -0.0464500749 C3 -0.1201610000 2 H7_0 H -0.3950556620 0.6104162111 -0.0652449260 H 0.1201610000 0 O0_0 O -0.4050574454 0.2926919472 -0.3723322538 O1 -0.3770620000 2 O1_0 O -0.4531743649 0.0326216415 -0.3477232759 O1 -0.3770620000 2 C5_0 C -0.4697690170 0.2732867830 -0.0849562400 C3 -0.1201610000 2 H4_0 H -0.4837671066 0.0901805560 -0.2058507823 H 0.1201610000 0 H6_0 H -0.4480321191 0.4798716715 0.0239849084 H 0.1201610000 0 H5_0 H -0.4937563775 0.2193626519 -0.0454285037 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_886 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2835765283 _cell_length_b 12.2337857807 _cell_length_c 13.1681036906 _cell_angle_alpha 64.8265153554 _cell_angle_beta 96.5286934669 _cell_angle_gamma 95.0374887480 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2290400721 0.8321501665 0.5279378927 S2 -0.0456008000 3 C8_0 C 0.4190860862 0.8523448379 0.5874836208 C3 0.4517458000 2 C11_0 C 0.3062730564 0.7710485016 0.4471238779 C3 0.0995224000 2 N0_0 N 0.4564458165 0.9003094979 0.6645852800 N -0.5066723000 2 C9_0 C 0.5388124417 0.8132955407 0.5443630158 C3 -0.4854364000 2 C1_0 C 0.1924438792 0.7344496375 0.3697264727 C4 -0.1639421000 3 C10_0 C 0.4721026320 0.7665573518 0.4652269803 C3 -0.1193350000 2 C2_0 C 0.3623032590 0.9438413337 0.7166749738 C3 0.4659746000 2 H0_0 H 0.5788920204 0.9078224782 0.6891389058 H 0.3325750000 0 C0_0 C 0.7053316897 0.8268969366 0.5748996095 C2 0.5043514000 1 H1_0 H 0.2579323231 0.6867183868 0.3341682812 H 0.0677642000 0 H2_0 H 0.1383050152 0.8136541837 0.3000085592 H 0.0677642000 0 H3_0 H 0.0921417647 0.6739979422 0.4134213944 H 0.0677642000 0 H8_0 H 0.5466527237 0.7297064642 0.4254471248 H 0.1201610000 0 C3_0 C 0.4371611326 0.9924838059 0.7935180927 C3 -0.3694294000 2 C7_0 C 0.1908221399 0.9442677111 0.6990052895 C3 -0.1393062000 2 N2_0 N 0.8416768004 0.8433361883 0.6019149864 N -0.4826460000 1 N1_0 N 0.6092883781 1.0010077270 0.8164519058 N 0.6580224000 2 C4_0 C 0.3418165890 1.0355424664 0.8494886377 C3 -0.0094750000 2 C6_0 C 0.0997601861 0.9876135810 0.7545484020 C3 -0.1201610000 2 H7_0 H 0.1252981861 0.9090589441 0.6421018883 H 0.1201610000 0 O0_0 O 0.7012668300 0.9614253430 0.7699502193 O1 -0.3770620000 2 O1_0 O 0.6678291314 1.0483701858 0.8808091558 O1 -0.3770620000 2 C5_0 C 0.1745298673 1.0328050579 0.8310379168 C3 -0.1201610000 2 H4_0 H 0.4040413257 1.0684287880 0.9089768437 H 0.1201610000 0 H6_0 H -0.0323205045 0.9835940735 0.7401948025 H 0.1201610000 0 H5_0 H 0.1013733662 1.0624538455 0.8774958448 H 0.1201610000 0 C9_1 C 0.0525747748 0.5377192249 0.6914542380 C3 -0.4854364000 2 C0_1 C -0.0974000539 0.5578618601 0.6255816321 C2 0.5043514000 1 C8_1 C 0.0940484839 0.5719328234 0.7807321754 C3 0.4517458000 2 C10_1 C 0.1834704005 0.4848355987 0.6688799507 C3 -0.1193350000 2 N2_1 N -0.2182121063 0.5735692427 0.5664460782 N -0.4826460000 1 S0_1 S 0.2946001735 0.5414814576 0.8305039778 S2 -0.0456008000 3 N0_1 N -0.0130398298 0.6179768277 0.8230177221 N -0.5066723000 2 C11_1 C 0.3221802513 0.4795923999 0.7376277013 C3 0.0995224000 2 H8_1 H 0.1754469024 0.4541277200 0.6019419815 H 0.1201610000 0 C2_1 C 0.0099673124 0.6648636567 0.9015439944 C3 0.4659746000 2 H0_1 H -0.1338594928 0.6186138849 0.7926870689 H 0.3325750000 0 C1_1 C 0.4813516565 0.4293190099 0.7405494158 C4 -0.1639421000 3 C3_1 C -0.1261532594 0.6985513147 0.9389906966 C3 -0.3694294000 2 C7_1 C 0.1660601471 0.6841631827 0.9489428296 C3 -0.1393062000 2 H1_1 H 0.5159123639 0.4569880546 0.6546982887 H 0.0677642000 0 H2_1 H 0.5788851923 0.4617328109 0.7858474046 H 0.0677642000 0 H3_1 H 0.4746259447 0.3297641565 0.7826211974 H 0.0677642000 0 N1_1 N -0.2912050379 0.6826937721 0.8998730150 N 0.6580224000 2 C4_1 C -0.1025337139 0.7477570830 1.0189435938 C3 -0.0094750000 2 C6_1 C 0.1858368111 0.7323861248 1.0275496425 C3 -0.1201610000 2 H7_1 H 0.2748183695 0.6658109387 0.9207643097 H 0.1201610000 0 O0_1 O -0.4042345128 0.7099455554 0.9387690542 O1 -0.3770620000 2 O1_1 O -0.3197314020 0.6396424129 0.8270475235 O1 -0.3770620000 2 C5_1 C 0.0514198667 0.7639821179 1.0639197046 C3 -0.1201610000 2 H4_1 H -0.2100541565 0.7719688652 1.0436812173 H 0.1201610000 0 H6_1 H 0.3085332725 0.7484117055 1.0595292725 H 0.1201610000 0 H5_1 H 0.0699286061 0.8029089253 1.1250037536 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_887 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7454640759 _cell_length_b 8.3272909875 _cell_length_c 20.4713192326 _cell_angle_alpha 84.5643519589 _cell_angle_beta 88.0008943467 _cell_angle_gamma 113.5432462141 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5784178051 0.7058496740 0.7107044407 S2 -0.0456008000 3 C8_0 C 0.4165220711 0.5041033354 0.6927275807 C3 0.4517458000 2 C11_0 C 0.6360300086 0.7913865776 0.6282298711 C3 0.0995224000 2 N0_0 N 0.3025574683 0.3630865714 0.7365721321 N -0.5066723000 2 C9_0 C 0.4124488975 0.5041641124 0.6241901526 C3 -0.4854364000 2 C1_0 C 0.7742473984 0.9761588548 0.6083220263 C4 -0.1639421000 3 C10_0 C 0.5371513018 0.6682309476 0.5886931143 C3 -0.1193350000 2 C2_0 C 0.2873573882 0.3342215524 0.8038828624 C3 0.4659746000 2 H0_0 H 0.2067704276 0.2554651899 0.7168647774 H 0.3325750000 0 C0_0 C 0.3003472183 0.3588054830 0.5927400081 C2 0.5043514000 1 H1_0 H 0.9004259292 1.0109356222 0.6357759100 H 0.0677642000 0 H2_0 H 0.7107651901 1.0703280668 0.6165338047 H 0.0677642000 0 H3_0 H 0.8194520247 0.9915120841 0.5559061574 H 0.0677642000 0 H8_0 H 0.5550146442 0.6928148020 0.5352290218 H 0.1201610000 0 C3_0 C 0.1481562287 0.1727227464 0.8377973130 C3 -0.3694294000 2 C7_0 C 0.4043150201 0.4574653199 0.8435497997 C3 -0.1393062000 2 N2_0 N 0.2116744732 0.2409569282 0.5642243239 N -0.4826460000 1 N1_0 N 0.0167304148 0.0377251003 0.8040832633 N 0.6580224000 2 C4_0 C 0.1329844599 0.1406032671 0.9068458340 C3 -0.0094750000 2 C6_0 C 0.3849959883 0.4235899198 0.9115128824 C3 -0.1201610000 2 H7_0 H 0.5141637543 0.5809833893 0.8207901860 H 0.1201610000 0 O0_0 O 0.0229758453 0.0605837801 0.7416941343 O1 -0.3770620000 2 O1_0 O -0.1018377789 -0.0986477581 0.8361778753 O1 -0.3770620000 2 C5_0 C 0.2494208616 0.2645360017 0.9439226297 C3 -0.1201610000 2 H4_0 H 0.0273134858 0.0147345902 0.9295545303 H 0.1201610000 0 H6_0 H 0.4783550562 0.5236300167 0.9397051629 H 0.1201610000 0 H5_0 H 0.2339511893 0.2394140894 0.9974397130 H 0.1201610000 0 O0_1 O 0.2754945092 0.8800247250 0.7657635708 O1 -0.3770620000 2 N1_1 N 0.2806043619 0.9066006808 0.7034826719 N 0.6580224000 2 O1_1 O 0.3988164033 1.0448002485 0.6721413643 O1 -0.3770620000 2 C3_1 C 0.1485651917 0.7746425720 0.6688709685 C3 -0.3694294000 2 C2_1 C 0.0080994049 0.6123254592 0.7017585110 C3 0.4659746000 2 C4_1 C 0.1619391595 0.8118416293 0.5999940117 C3 -0.0094750000 2 N0_1 N -0.0080814993 0.5803827459 0.7689756772 N -0.5066723000 2 C7_1 C -0.1102571486 0.4922628350 0.6613780921 C3 -0.1393062000 2 C5_1 C 0.0420816540 0.6923334931 0.5622863702 C3 -0.1201610000 2 H4_1 H 0.2669409132 0.9389911614 0.5779884787 H 0.1201610000 0 C8_1 C -0.1237163552 0.4382108796 0.8120174360 C3 0.4517458000 2 H0_1 H 0.0888587044 0.6858502584 0.7894474903 H 0.3325750000 0 C6_1 C -0.0936570720 0.5318204006 0.5936518038 C3 -0.1201610000 2 H7_1 H -0.2201973417 0.3679107792 0.6834830926 H 0.1201610000 0 H5_1 H 0.0484199976 0.7239881212 0.5092254968 H 0.1201610000 0 S0_1 S -0.2845354236 0.2371827609 0.7930753453 S2 -0.0456008000 3 C9_1 C -0.1197149622 0.4357998862 0.8806075999 C3 -0.4854364000 2 H6_1 H -0.1903314341 0.4368024398 0.5645317767 H 0.1201610000 0 C11_1 C -0.3396097075 0.1480902010 0.8753599112 C3 0.0995224000 2 C0_1 C -0.0069856558 0.5822758863 0.9113567942 C2 0.5043514000 1 C10_1 C -0.2414254060 0.2698015881 0.9155433450 C3 -0.1193350000 2 C1_1 C -0.4757947153 -0.0380223712 0.8942118586 C4 -0.1639421000 3 N2_1 N 0.0840144201 0.7049394511 0.9371209759 N -0.4826460000 1 H8_1 H -0.2485872802 0.2430761040 0.9688874353 H 0.1201610000 0 H1_1 H -0.4452904878 -0.1286714574 0.8648592393 H 0.0677642000 0 H2_1 H -0.4656554275 -0.0763964153 0.9462764135 H 0.0677642000 0 H3_1 H -0.6225173443 -0.0569190978 0.8880994649 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_888 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9347651521 _cell_length_b 7.2614316173 _cell_length_c 83.3018826876 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.4407600214 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4922900582 0.6588846779 -0.7047394543 S2 -0.0456008000 3 C8_0 C -0.6404255459 0.8736373733 -0.6995928733 C3 0.4517458000 2 C11_0 C -0.6351960195 0.6839719436 -0.7247640242 C3 0.0995224000 2 N0_0 N -0.6067794759 0.9569375811 -0.6848182880 N -0.5066723000 2 C9_0 C -0.8039911299 0.9593538615 -0.7130543373 C3 -0.4854364000 2 C1_0 C -0.5724205175 0.5384604533 -0.7368521644 C4 -0.1639421000 3 C10_0 C -0.7964572366 0.8492869851 -0.7272146256 C3 -0.1193350000 2 C2_0 C -0.4546752916 0.9010988186 -0.6704028980 C3 0.4659746000 2 H0_0 H -0.7071637876 1.0885328221 -0.6839638928 H 0.3325750000 0 C0_0 C -0.9604106933 1.1332726545 -0.7124410684 C2 0.5043514000 1 H1_0 H -0.6530906935 0.5886846243 -0.7489197123 H 0.0677642000 0 H2_0 H -0.7101141514 0.4106312371 -0.7344260538 H 0.0677642000 0 H3_0 H -0.3014304772 0.5025174412 -0.7366876512 H 0.0677642000 0 H8_0 H -0.9089934606 0.8927178157 -0.7388356232 H 0.1201610000 0 C3_0 C -0.4517054522 1.0211273418 -0.6566940651 C3 -0.3694294000 2 C7_0 C -0.2963644548 0.7275368468 -0.6680810264 C3 -0.1393062000 2 N2_0 N -1.0946889220 1.2770049357 -0.7118844686 N -0.4826460000 1 N1_0 N -0.6139144030 1.1982491371 -0.6570974838 N 0.6580224000 2 C4_0 C -0.2934998789 0.9665387905 -0.6418916888 C3 -0.0094750000 2 C6_0 C -0.1405763698 0.6767982189 -0.6533962021 C3 -0.1201610000 2 H7_0 H -0.2949007484 0.6294134101 -0.6779292311 H 0.1201610000 0 O0_0 O -0.7610178816 1.2554627622 -0.6701348464 O1 -0.3770620000 2 O1_0 O -0.6116489697 1.2925592932 -0.6445780128 O1 -0.3770620000 2 C5_0 C -0.1367407902 0.7971227882 -0.6401894458 C3 -0.1201610000 2 H4_0 H -0.2976369044 1.0604501642 -0.6317759856 H 0.1201610000 0 H6_0 H -0.0183675892 0.5422868163 -0.6522558730 H 0.1201610000 0 H5_0 H -0.0145108420 0.7585939343 -0.6286202804 H 0.1201610000 0 H5_1 H -0.5675577310 0.5852791921 -0.6198591484 H 0.1201610000 0 C5_1 C -0.4445124453 0.5458608948 -0.6083310028 C3 -0.1201610000 2 C4_1 C -0.2885344992 0.3761252216 -0.6067378221 C3 -0.0094750000 2 C6_1 C -0.4390023217 0.6653809650 -0.5950654768 C3 -0.1201610000 2 C3_1 C -0.1292390378 0.3205237273 -0.5919877758 C3 -0.3694294000 2 H4_1 H -0.2858876332 0.2827839154 -0.6169003923 H 0.1201610000 0 C7_1 C -0.2820801290 0.6136386336 -0.5804319493 C3 -0.1393062000 2 H6_1 H -0.5609169613 0.8000258332 -0.5961192991 H 0.1201610000 0 N1_1 N 0.0323428635 0.1432127782 -0.5916946855 N 0.6580224000 2 C2_1 C -0.1241873403 0.4398150645 -0.5782257932 C3 0.4659746000 2 H7_1 H -0.2827445122 0.7110487918 -0.5705271423 H 0.1201610000 0 O0_1 O 0.1793521556 0.0848502014 -0.5786946228 O1 -0.3770620000 2 O1_1 O 0.0296630410 0.0498965327 -0.6042698153 O1 -0.3770620000 2 N0_1 N 0.0292344025 0.3829559285 -0.5638682725 N -0.5066723000 2 C8_1 C 0.0682585068 0.4660884838 -0.5491040933 C3 0.4517458000 2 H0_1 H 0.1274066404 0.2509353653 -0.5647879614 H 0.3325750000 0 S0_1 S -0.0725306653 0.6820509415 -0.5438821270 S2 -0.0456008000 3 C9_1 C 0.2329994710 0.3793299178 -0.5357278387 C3 -0.4854364000 2 C11_1 C 0.0759299962 0.6566689161 -0.5239286522 C3 0.0995224000 2 C0_1 C 0.3904664815 0.2058669025 -0.5365112791 C2 0.5043514000 1 C10_1 C 0.2313937263 0.4895738290 -0.5215521053 C3 -0.1193350000 2 C1_1 C 0.0292709011 0.8060321920 -0.5119893294 C4 -0.1639421000 3 N2_1 N 0.5277083925 0.0631315808 -0.5372446219 N -0.4826460000 1 H8_1 H 0.3435584274 0.4442403071 -0.5099813127 H 0.1201610000 0 H1_1 H -0.2409229912 0.8389121415 -0.5109331221 H 0.0677642000 0 H2_1 H 0.1381835334 0.7632504578 -0.5001298531 H 0.0677642000 0 H3_1 H 0.1544397292 0.9337162863 -0.5155076866 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_889 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 68.2551690674 _cell_length_b 4.5590792560 _cell_length_c 15.1767982053 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.2771979764 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2070786040 1.0923525495 0.3077376464 S2 -0.0456008000 3 C8_0 C 0.2002279248 1.2791027374 0.3985453695 C3 0.4517458000 2 C11_0 C 0.2271563735 0.9274267891 0.3685011084 C3 0.0995224000 2 N0_0 N 0.1846079762 1.4662483881 0.4018582150 N -0.5066723000 2 C9_0 C 0.2133145444 1.2117234865 0.4738957954 C3 -0.4854364000 2 C1_0 C 0.2402306921 0.7242765192 0.3243959646 C4 -0.1639421000 3 C10_0 C 0.2284691452 1.0133024482 0.4554018400 C3 -0.1193350000 2 C2_0 C 0.1714006390 1.5861733865 0.3371455033 C3 0.4659746000 2 H0_0 H 0.1825621230 1.5515488053 0.4636521051 H 0.3325750000 0 C0_0 C 0.2118993486 1.3364175949 0.5577665660 C2 0.5043514000 1 H1_0 H 0.2555149275 0.8044257920 0.3307093502 H 0.0677642000 0 H2_0 H 0.2350986829 0.6979491313 0.2539072994 H 0.0677642000 0 H3_0 H 0.2402942489 0.5047070214 0.3544379293 H 0.0677642000 0 H8_0 H 0.2399039549 0.9404276053 0.5060770236 H 0.1201610000 0 C3_0 C 0.1572746941 1.7985216062 0.3603199268 C3 -0.3694294000 2 C7_0 C 0.1710684005 1.5162130410 0.2464431856 C3 -0.1393062000 2 N2_0 N 0.2109530775 1.4440782593 0.6272798686 N -0.4826460000 1 N1_0 N 0.1568047385 1.9036191633 0.4492275013 N 0.6580224000 2 C4_0 C 0.1436648231 1.9241264159 0.2947906941 C3 -0.0094750000 2 C6_0 C 0.1577096133 1.6455301582 0.1829138542 C3 -0.1201610000 2 H7_0 H 0.1817193510 1.3629018929 0.2244915868 H 0.1201610000 0 O0_0 O 0.1450160598 2.1016947186 0.4641894082 O1 -0.3770620000 2 O1_0 O 0.1685663912 1.7955751125 0.5114132107 O1 -0.3770620000 2 C5_0 C 0.1437735947 1.8486990743 0.2067204732 C3 -0.1201610000 2 H4_0 H 0.1332871620 2.0848939732 0.3150522387 H 0.1201610000 0 H6_0 H 0.1582279149 1.5883972343 0.1135081738 H 0.1201610000 0 H5_0 H 0.1334118742 1.9502302636 0.1561480898 H 0.1201610000 0 H4_1 H 0.1190388804 1.4158173918 0.4168547714 H 0.1201610000 0 C4_1 C 0.1088012078 1.5767527698 0.4381506158 C3 -0.0094750000 2 C3_1 C 0.0951444599 1.7060745531 0.3735868392 C3 -0.3694294000 2 C5_1 C 0.1089434116 1.6493585579 0.5265546953 C3 -0.1201610000 2 N1_1 N 0.0954992686 1.6055391058 0.2841310492 N 0.6580224000 2 C2_1 C 0.0811937479 1.9189929932 0.3981024092 C3 0.4659746000 2 C6_1 C 0.0952297715 1.8537711929 0.5516277783 C3 -0.1201610000 2 H5_1 H 0.1193500172 1.5449645953 0.5763487003 H 0.1201610000 0 O0_1 O 0.0838126887 1.7188051814 0.2226310450 O1 -0.3770620000 2 O1_1 O 0.1071378410 1.4066303682 0.2680635965 O1 -0.3770620000 2 N0_1 N 0.0679812014 2.0436017511 0.3342862654 N -0.5066723000 2 C7_1 C 0.0818154837 1.9864808502 0.4890506760 C3 -0.1393062000 2 H6_1 H 0.0949141064 1.9093154018 0.6212590245 H 0.1201610000 0 C8_1 C 0.0527988504 2.2379044792 0.3385101005 C3 0.4517458000 2 H0_1 H 0.0700342122 1.9637754286 0.2718755050 H 0.3325750000 0 H7_1 H 0.0714245956 2.1419578756 0.5119498386 H 0.1201610000 0 S0_1 S 0.0452694215 2.4035777576 0.4316175487 S2 -0.0456008000 3 C9_1 C 0.0408655241 2.3323363492 0.2624516114 C3 -0.4854364000 2 C11_1 C 0.0263429710 2.5953177021 0.3705889536 C3 0.0995224000 2 C0_1 C 0.0425475924 2.2223288229 0.1769630914 C2 0.5043514000 1 C10_1 C 0.0261312228 2.5364834089 0.2820638270 C3 -0.1193350000 2 C1_1 C 0.0125102253 2.7828436450 0.4157805673 C4 -0.1639421000 3 N2_1 N 0.0434250041 2.1234189211 0.1062455408 N -0.4826460000 1 H8_1 H 0.0158482881 2.6350483353 0.2308172717 H 0.1201610000 0 H1_1 H 0.0066106504 2.9591476457 0.3711424904 H 0.0677642000 0 H2_1 H -0.0000971281 2.6550341445 0.4345430322 H 0.0677642000 0 H3_1 H 0.0198771057 2.8834722819 0.4762090999 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_890 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1676734412 _cell_length_b 8.0618525596 _cell_length_c 21.2078015988 _cell_angle_alpha 89.4752956587 _cell_angle_beta 93.0781482309 _cell_angle_gamma 61.5034700918 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8919241537 0.7765912831 0.0739777894 S2 -0.0456008000 3 C8_0 C 1.0877286086 0.6366051117 0.0342551846 C3 0.4517458000 2 C11_0 C 0.9812585190 0.6383583518 0.1433815662 C3 0.0995224000 2 N0_0 N 1.1182538274 0.6602684075 -0.0272197062 N -0.5066723000 2 C9_0 C 1.2172875331 0.4854956769 0.0741653659 C3 -0.4854364000 2 C1_0 C 0.8702133005 0.6928560859 0.2003667154 C4 -0.1639421000 3 C10_0 C 1.1545897526 0.4898961572 0.1360535172 C3 -0.1193350000 2 C2_0 C 1.0148122947 0.7977535780 -0.0727244097 C3 0.4659746000 2 H0_0 H 1.2417917429 0.5581913687 -0.0439137076 H 0.3325750000 0 C0_0 C 1.3872998922 0.3445722013 0.0533754463 C2 0.5043514000 1 H1_0 H 0.7274739332 0.7160717174 0.1896469441 H 0.0677642000 0 H2_0 H 0.8598952352 0.8230176626 0.2200577411 H 0.0677642000 0 H3_0 H 0.9382939950 0.5813714779 0.2375531371 H 0.0677642000 0 H8_0 H 1.2374572410 0.3854315137 0.1734761690 H 0.1201610000 0 C3_0 C 1.0846969996 0.7911495467 -0.1338834406 C3 -0.3694294000 2 C7_0 C 0.8381397422 0.9515594003 -0.0628266445 C3 -0.1393062000 2 N2_0 N 1.5269483326 0.2284703564 0.0346179830 N -0.4826460000 1 N1_0 N 1.2631892938 0.6455718093 -0.1499761466 N 0.6580224000 2 C4_0 C 0.9782187855 0.9296174365 -0.1814384876 C3 -0.0094750000 2 C6_0 C 0.7360328052 1.0866094125 -0.1101865474 C3 -0.1201610000 2 H7_0 H 0.7769913161 0.9693593867 -0.0174567524 H 0.1201610000 0 O0_0 O 1.3525080542 0.5025228321 -0.1126941000 O1 -0.3770620000 2 O1_0 O 1.3273923056 0.6604013588 -0.2006200455 O1 -0.3770620000 2 C5_0 C 0.8045705317 1.0760923426 -0.1701911511 C3 -0.1201610000 2 H4_0 H 1.0363691935 0.9158148804 -0.2272594444 H 0.1201610000 0 H6_0 H 0.6011433365 1.2034615600 -0.1001302143 H 0.1201610000 0 H5_0 H 0.7223475509 1.1824119683 -0.2072242673 H 0.1201610000 0 H1_1 H 0.3849632589 1.1112035158 0.2521296422 H 0.0677642000 0 C1_1 C 0.3203089565 1.1453445337 0.2975939715 C4 -0.1639421000 3 C11_1 C 0.4527957062 1.1582290693 0.3458645405 C3 0.0995224000 2 H2_1 H 0.1886385673 1.2789380592 0.2915554803 H 0.0677642000 0 H3_1 H 0.2840783231 1.0354224299 0.3106681056 H 0.0677642000 0 S0_1 S 0.3949651508 1.2083363028 0.4237602143 S2 -0.0456008000 3 C10_1 C 0.6264844871 1.1371158367 0.3377065662 C3 -0.1193350000 2 C8_1 C 0.6036892458 1.2051328026 0.4456188769 C3 0.4517458000 2 C9_1 C 0.7151026144 1.1626438674 0.3938096858 C3 -0.4854364000 2 H8_1 H 0.6891031968 1.1087300469 0.2923878264 H 0.1201610000 0 N0_1 N 0.6579915319 1.2421705892 0.5036861950 N -0.5066723000 2 C0_1 C 0.8918846829 1.1531792212 0.3971618766 C2 0.5043514000 1 C2_1 C 0.5719807223 1.2884864794 0.5593351838 C3 0.4659746000 2 H0_1 H 0.7863037489 1.2396276130 0.5076892802 H 0.3325750000 0 N2_1 N 1.0391192728 1.1452788505 0.4004028600 N -0.4826460000 1 C3_1 C 0.6627740957 1.3236341357 0.6134580044 C3 -0.3694294000 2 C7_1 C 0.3944896784 1.3041034141 0.5673106985 C3 -0.1393062000 2 N1_1 N 0.8435764601 1.3109043404 0.6125202900 N 0.6580224000 2 C4_1 C 0.5750909567 1.3747053118 0.6706802504 C3 -0.0094750000 2 C6_1 C 0.3116087738 1.3523813430 0.6242930468 C3 -0.1201610000 2 H7_1 H 0.3192374546 1.2774234820 0.5283648171 H 0.1201610000 0 O0_1 O 0.9197437924 1.3292875004 0.6627542795 O1 -0.3770620000 2 O1_1 O 0.9232395105 1.2822399394 0.5610988543 O1 -0.3770620000 2 C5_1 C 0.4012090772 1.3894935609 0.6763768855 C3 -0.1201610000 2 H4_1 H 0.6470790675 1.4057690143 0.7096020751 H 0.1201610000 0 H6_1 H 0.1750045021 1.3614594191 0.6280581489 H 0.1201610000 0 H5_1 H 0.3342670927 1.4335815740 0.7206425774 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 21.0395003833 _cell_length_b 3.9040620008 _cell_length_c 14.9903149122 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.9084632663 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3168621642 0.1905350000 -0.8378391375 S2 -0.0456008000 3 C8_0 C -0.2968366929 0.3160282080 -0.9385777100 C3 0.4517458000 2 C11_0 C -0.3963310899 0.3412746791 -0.8724375598 C3 0.0995224000 2 N0_0 N -0.2391236446 0.2634203945 -0.9644433450 N -0.5066723000 2 C9_0 C -0.3502405724 0.4775372887 -0.9962017481 C3 -0.4854364000 2 C1_0 C -0.4434914613 0.3003141582 -0.8122932092 C4 -0.1639421000 3 C10_0 C -0.4061598137 0.4890950549 -0.9571850634 C3 -0.1193350000 2 C2_0 C -0.1818725216 0.1121518026 -0.9207781185 C3 0.4659746000 2 H0_0 H -0.2373515918 0.3381790749 -1.0303208461 H 0.3325750000 0 C0_0 C -0.3473857820 0.6117733645 -1.0823093825 C2 0.5043514000 1 H1_0 H -0.4249907045 0.4207799321 -0.7452791891 H 0.0677642000 0 H2_0 H -0.4524084524 0.0290295762 -0.8000101316 H 0.0677642000 0 H3_0 H -0.4902104962 0.4195563337 -0.8447222801 H 0.0677642000 0 H8_0 H -0.4515854771 0.6114774024 -0.9909885678 H 0.1201610000 0 C3_0 C -0.1302667481 0.0667647087 -0.9682438749 C3 -0.3694294000 2 C7_0 C -0.1699255801 -0.0034443583 -0.8292255172 C3 -0.1393062000 2 N2_0 N -0.3438217523 0.7246468653 -1.1534839859 N -0.4826460000 1 N1_0 N -0.1340860023 0.1916809417 -1.0593026313 N 0.6580224000 2 C4_0 C -0.0719118613 -0.0966027112 -0.9253887918 C3 -0.0094750000 2 C6_0 C -0.1118702082 -0.1617231614 -0.7881862471 C3 -0.1201610000 2 H7_0 H -0.2058440038 0.0373980160 -0.7882063805 H 0.1201610000 0 O0_0 O -0.1850068330 0.3473971945 -1.1010165953 O1 -0.3770620000 2 O1_0 O -0.0867650467 0.1493610247 -1.0956131280 O1 -0.3770620000 2 C5_0 C -0.0625404955 -0.2122278662 -0.8363972263 C3 -0.1201610000 2 H4_0 H -0.0341867479 -0.1282581196 -0.9637432780 H 0.1201610000 0 H6_0 H -0.1048387000 -0.2463271707 -0.7173869313 H 0.1201610000 0 H5_0 H -0.0171227949 -0.3393341269 -0.8044232495 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_892 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3471159508 _cell_length_b 3.8399850522 _cell_length_c 42.0804911272 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.7862825225 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7635528798 0.0206094793 0.5880763682 S2 -0.0456008000 3 C8_0 C -0.5563178231 0.1699570698 0.5978831803 C3 0.4517458000 2 C11_0 C -0.7006901299 0.1162450909 0.5476528137 C3 0.0995224000 2 N0_0 N -0.4998244481 0.1386657546 0.6275652882 N -0.5066723000 2 C9_0 C -0.4437713356 0.2923237501 0.5706030003 C3 -0.4854364000 2 C1_0 C -0.8292457073 0.0533549214 0.5238778748 C4 -0.1639421000 3 C10_0 C -0.5275921606 0.2559389656 0.5421858132 C3 -0.1193350000 2 C2_0 C -0.6036101862 0.1522563390 0.6573953892 C3 0.4659746000 2 H0_0 H -0.3641040245 0.0754173901 0.6285313568 H 0.3325750000 0 C0_0 C -0.2714964582 0.4489147892 0.5718527547 C2 0.5043514000 1 H1_0 H -0.7668879079 0.1449377330 0.5000828882 H 0.0677642000 0 H2_0 H -0.9600646344 0.1902606995 0.5307724503 H 0.0677642000 0 H3_0 H -0.8624421487 -0.2240747892 0.5221449157 H 0.0677642000 0 H8_0 H -0.4610855589 0.3357649817 0.5185799122 H 0.1201610000 0 C3_0 C -0.5298141110 0.0379342114 0.6853089759 C3 -0.3694294000 2 C7_0 C -0.7851327083 0.2830684025 0.6620495979 C3 -0.1393062000 2 N2_0 N -0.1305816120 0.5877928980 0.5729469868 N -0.4826460000 1 N1_0 N -0.3489283939 -0.1089684615 0.6834493147 N 0.6580224000 2 C4_0 C -0.6347362737 0.0600229810 0.7159010600 C3 -0.0094750000 2 C6_0 C -0.8862538397 0.3035393212 0.6923702366 C3 -0.1201610000 2 H7_0 H -0.8451143933 0.3779999808 0.6414768598 H 0.1201610000 0 O0_0 O -0.2407226383 -0.0952622248 0.6572382092 O1 -0.3770620000 2 O1_0 O -0.3025178246 -0.2511723370 0.7077278500 O1 -0.3770620000 2 C5_0 C -0.8111052966 0.1927928049 0.7195642906 C3 -0.1201610000 2 H4_0 H -0.5729172450 -0.0265786024 0.7365042975 H 0.1201610000 0 H6_0 H -1.0240224449 0.4152924675 0.6949240990 H 0.1201610000 0 H5_0 H -0.8889366950 0.2159687461 0.7434964327 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_893 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9223477315 _cell_length_b 12.0411609269 _cell_length_c 12.8660141486 _cell_angle_alpha 94.3964821069 _cell_angle_beta 92.0908472191 _cell_angle_gamma 85.0954468835 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7457886873 0.6233470227 0.4494084260 S2 -0.0456008000 3 C8_0 C 0.8801368443 0.5967227042 0.3462169990 C3 0.4517458000 2 C11_0 C 0.7339334680 0.7670013129 0.4403311314 C3 0.0995224000 2 N0_0 N 0.9459073750 0.4939463339 0.3064276101 N -0.5066723000 2 C9_0 C 0.9137272584 0.6975022018 0.3059436434 C3 -0.4854364000 2 C1_0 C 0.6280550912 0.8427798484 0.5139915161 C4 -0.1639421000 3 C10_0 C 0.8304736907 0.7930995701 0.3610523735 C3 -0.1193350000 2 C2_0 C 0.9324397562 0.3884634056 0.3363335278 C3 0.4659746000 2 H0_0 H 1.0196321572 0.4922811404 0.2413780289 H 0.3325750000 0 C0_0 C 1.0144055018 0.7022548005 0.2186587494 C2 0.5043514000 1 H1_0 H 0.6709723018 0.9272774150 0.5178098762 H 0.0677642000 0 H2_0 H 0.6372859523 0.8141189153 0.5932028905 H 0.0677642000 0 H3_0 H 0.4932957928 0.8478763791 0.4894508478 H 0.0677642000 0 H8_0 H 0.8451582592 0.8780800905 0.3419646275 H 0.1201610000 0 C3_0 C 1.0173751808 0.2934260836 0.2800433975 C3 -0.3694294000 2 C7_0 C 0.8390374343 0.3661806092 0.4229460274 C3 -0.1393062000 2 N2_0 N 1.0953036970 0.7057146973 0.1447114154 N -0.4826460000 1 N1_0 N 1.1209786434 0.3034017657 0.1929054665 N 0.6580224000 2 C4_0 C 1.0050440663 0.1845110241 0.3101313335 C3 -0.0094750000 2 C6_0 C 0.8301260880 0.2585263319 0.4515399635 C3 -0.1201610000 2 H7_0 H 0.7743263484 0.4338997254 0.4707493370 H 0.1201610000 0 O0_0 O 1.2017324345 0.2184702903 0.1523058643 O1 -0.3770620000 2 O1_0 O 1.1293800214 0.3985353576 0.1583278600 O1 -0.3770620000 2 C5_0 C 0.9123031163 0.1662945991 0.3950123433 C3 -0.1201610000 2 H4_0 H 1.0728543165 0.1156086442 0.2653875085 H 0.1201610000 0 H6_0 H 0.7608474387 0.2460109329 0.5206442554 H 0.1201610000 0 H5_0 H 0.9071172080 0.0821533293 0.4195495102 H 0.1201610000 0 O1_1 O 0.5984754862 0.5905908063 0.6683338305 O1 -0.3770620000 2 N1_1 N 0.5820223128 0.5014980169 0.7088911328 N 0.6580224000 2 O0_1 O 0.6564218356 0.4097663400 0.6734198593 O1 -0.3770620000 2 C3_1 C 0.4758178163 0.5029337162 0.7968931485 C3 -0.3694294000 2 C2_1 C 0.4390976820 0.4032638379 0.8432353807 C3 0.4659746000 2 C4_1 C 0.4048357744 0.6086182566 0.8353830845 C3 -0.0094750000 2 N0_1 N 0.5080322206 0.3003929500 0.8053279571 N -0.5066723000 2 C7_1 C 0.3292231964 0.4176106864 0.9281710304 C3 -0.1393062000 2 C5_1 C 0.2964531063 0.6186368201 0.9176568699 C3 -0.1201610000 2 H4_1 H 0.4390625604 0.6808914823 0.7975552976 H 0.1201610000 0 C8_1 C 0.4770913013 0.1947956046 0.8278023996 C3 0.4517458000 2 H0_1 H 0.5946561786 0.3071611549 0.7484632864 H 0.3325750000 0 C6_1 C 0.2590051547 0.5220150292 0.9635642065 C3 -0.1201610000 2 H7_1 H 0.3007249496 0.3467601660 0.9699689706 H 0.1201610000 0 H5_1 H 0.2410695295 0.6995328880 0.9489056083 H 0.1201610000 0 S0_1 S 0.3252434792 0.1607246757 0.9102742368 S2 -0.0456008000 3 C9_1 C 0.5595203615 0.0965998267 0.7807084003 C3 -0.4854364000 2 H6_1 H 0.1757813592 0.5292844109 1.0295375454 H 0.1201610000 0 C11_1 C 0.3663925006 0.0182266111 0.8809349628 C3 0.0995224000 2 C0_1 C 0.6875154303 0.0947755996 0.7074241149 C2 0.5043514000 1 C10_1 C 0.4943624632 -0.0027420979 0.8118361114 C3 -0.1193350000 2 C1_1 C 0.2668843169 -0.0623050188 0.9303211035 C4 -0.1639421000 3 N2_1 N 0.7925240989 0.0897413653 0.6449118653 N -0.4826460000 1 H8_1 H 0.5447085978 -0.0864186135 0.7845651292 H 0.1201610000 0 H1_1 H 0.3165850994 -0.1475122177 0.9055612649 H 0.0677642000 0 H2_1 H 0.2761798820 -0.0524200210 1.0159548521 H 0.0677642000 0 H3_1 H 0.1316027973 -0.0529262850 0.9071738410 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_894 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9157488332 _cell_length_b 14.0746109230 _cell_length_c 7.3204424972 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.1129004468 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5089646964 0.5974501197 -0.2095488572 S2 -0.0456008000 3 C8_0 C -0.6163147534 0.6796002988 -0.1208177936 C3 0.4517458000 2 C11_0 C -0.4098039437 0.6849021283 -0.3104519475 C3 0.0995224000 2 N0_0 N -0.7229747373 0.6617928862 -0.0061707547 N -0.5066723000 2 C9_0 C -0.5747357113 0.7718590420 -0.1670620755 C3 -0.4854364000 2 C1_0 C -0.2910064881 0.6583699187 -0.4173958871 C4 -0.1639421000 3 C10_0 C -0.4577606322 0.7732965512 -0.2751099644 C3 -0.1193350000 2 C2_0 C -0.7872493114 0.5802880686 0.0285702935 C3 0.4659746000 2 H0_0 H -0.7646919362 0.7177971567 0.0744276849 H 0.3325750000 0 C0_0 C -0.6431026066 0.8526506983 -0.1055401003 C2 0.5043514000 1 H1_0 H -0.2318127551 0.6492449600 -0.3241941811 H 0.0677642000 0 H2_0 H -0.2552510914 0.7142885859 -0.5191070026 H 0.0677642000 0 H3_0 H -0.2895275812 0.5907996247 -0.4925308554 H 0.0677642000 0 H8_0 H -0.4123381354 0.8384626301 -0.3278005121 H 0.1201610000 0 C3_0 C -0.8894306379 0.5771266939 0.1789450034 C3 -0.3694294000 2 C7_0 C -0.7589490078 0.4973585260 -0.0812435170 C3 -0.1393062000 2 N2_0 N -0.7019850629 0.9183191747 -0.0502837500 N -0.4826460000 1 N1_0 N -0.9317821267 0.6588327663 0.2919299272 N 0.6580224000 2 C4_0 C -0.9539748109 0.4930317974 0.2203352323 C3 -0.0094750000 2 C6_0 C -0.8253916425 0.4158528486 -0.0402157093 C3 -0.1201610000 2 H7_0 H -0.6875756932 0.4998149705 -0.2059437814 H 0.1201610000 0 O0_0 O -0.8778846526 0.7371616334 0.2578991163 O1 -0.3770620000 2 O1_0 O -1.0211214054 0.6520683938 0.4206717808 O1 -0.3770620000 2 C5_0 C -0.9219662716 0.4121099958 0.1135940356 C3 -0.1201610000 2 H4_0 H -1.0304606605 0.4937952281 0.3365192966 H 0.1201610000 0 H6_0 H -0.8034980037 0.3541515435 -0.1318891557 H 0.1201610000 0 H5_0 H -0.9733879416 0.3476101453 0.1455818050 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_895 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5550851180 _cell_length_b 8.4096304007 _cell_length_c 21.1004036602 _cell_angle_alpha 87.6381979939 _cell_angle_beta 77.6485284874 _cell_angle_gamma 65.9861042955 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3948560891 0.7623308384 0.4015920959 S2 -0.0456008000 3 C8_0 C 0.3257290179 0.9533931149 0.4466102677 C3 0.4517458000 2 C11_0 C 0.4978188123 0.8388972991 0.3317488539 C3 0.0995224000 2 N0_0 N 0.2311983394 0.9925230716 0.5105950169 N -0.5066723000 2 C9_0 C 0.3819773979 1.0721139557 0.4079388150 C3 -0.4854364000 2 C1_0 C 0.5872583501 0.7308042434 0.2695249965 C4 -0.1639421000 3 C10_0 C 0.4806045471 1.0039452291 0.3431847778 C3 -0.1193350000 2 C2_0 C 0.1757074347 0.8966120300 0.5585425435 C3 0.4659746000 2 H0_0 H 0.2005892868 1.1160738351 0.5288607778 H 0.3325750000 0 C0_0 C 0.3438070669 1.2393993375 0.4319561821 C2 0.5043514000 1 H1_0 H 0.4729688493 0.7277444406 0.2454558793 H 0.0677642000 0 H2_0 H 0.6835954255 0.5955430474 0.2767260638 H 0.0677642000 0 H3_0 H 0.6774153430 0.7863175389 0.2362813756 H 0.0677642000 0 H8_0 H 0.5391724407 1.0750588130 0.3065696967 H 0.1201610000 0 C3_0 C 0.0984351654 0.9690046851 0.6241676008 C3 -0.3694294000 2 C7_0 C 0.1910158437 0.7267899409 0.5472800368 C3 -0.1393062000 2 N2_0 N 0.3116979425 1.3776022749 0.4528811240 N -0.4826460000 1 N1_0 N 0.0705989379 1.1417750825 0.6419010859 N 0.6580224000 2 C4_0 C 0.0476961531 0.8710475757 0.6748240737 C3 -0.0094750000 2 C6_0 C 0.1370771581 0.6334634147 0.5975810219 C3 -0.1201610000 2 H7_0 H 0.2450999362 0.6645898974 0.4986771594 H 0.1201610000 0 O0_0 O 0.1075472217 1.2385009269 0.5980840933 O1 -0.3770620000 2 O1_0 O 0.0103625609 1.1943494567 0.7001355607 O1 -0.3770620000 2 C5_0 C 0.0673607921 0.7042953464 0.6618719242 C3 -0.1201610000 2 H4_0 H -0.0065390295 0.9304479123 0.7238675806 H 0.1201610000 0 H6_0 H 0.1483933199 0.5037675710 0.5866238151 H 0.1201610000 0 H5_0 H 0.0264793649 0.6294070409 0.7012227026 H 0.1201610000 0 H2_1 H 0.4937566995 0.4140926522 0.2855522044 H 0.0677642000 0 C1_1 C 0.3760957554 0.4172081460 0.2618317205 C4 -0.1639421000 3 C11_1 C 0.4589419285 0.3098850497 0.1994328520 C3 0.0995224000 2 H1_1 H 0.2833140610 0.5542283625 0.2555347285 H 0.0677642000 0 H3_1 H 0.2820917976 0.3662748651 0.2956229644 H 0.0677642000 0 S0_1 S 0.5905949611 0.3727619787 0.1324839597 S2 -0.0456008000 3 C10_1 C 0.4472228063 0.1577153041 0.1851499642 C3 -0.1193350000 2 C8_1 C 0.6311240535 0.1942494149 0.0846145358 C3 0.4517458000 2 C9_1 C 0.5469948553 0.0881802718 0.1205441759 C3 -0.4854364000 2 H8_1 H 0.3672495929 0.0964874107 0.2191598475 H 0.1201610000 0 N0_1 N 0.7324965777 0.1520605125 0.0214451019 N -0.5066723000 2 C0_1 C 0.5662919908 -0.0715952563 0.0950641529 C2 0.5043514000 1 C2_1 C 0.7996662432 0.2440468600 -0.0253887936 C3 0.4659746000 2 H0_1 H 0.7544061674 0.0320194136 0.0024045880 H 0.3325750000 0 N2_1 N 0.5867362018 -0.2059771684 0.0737705792 N -0.4826460000 1 C3_1 C 0.8863344163 0.1694995975 -0.0904881516 C3 -0.3694294000 2 C7_1 C 0.7854685362 0.4133082810 -0.0136894319 C3 -0.1393062000 2 N1_1 N 0.9054244875 0.0004506204 -0.1093873478 N 0.6580224000 2 C4_1 C 0.9546278954 0.2621043355 -0.1395899232 C3 -0.0094750000 2 C6_1 C 0.8550886416 0.5016584989 -0.0625678632 C3 -0.1201610000 2 H7_1 H 0.7171701116 0.4795955711 0.0340817604 H 0.1201610000 0 O0_1 O 0.9657251065 -0.0510403822 -0.1677585317 O1 -0.3770620000 2 O1_1 O 0.8618686315 -0.0952301000 -0.0662908197 O1 -0.3770620000 2 C5_1 C 0.9414243460 0.4262012439 -0.1259039054 C3 -0.1201610000 2 H4_1 H 1.0165228317 0.1999142524 -0.1881664474 H 0.1201610000 0 H6_1 H 0.8411422676 0.6321369902 -0.0514787098 H 0.1201610000 0 H5_1 H 0.9958433849 0.4975189589 -0.1637172198 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_896 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3455642579 _cell_length_b 11.7193697992 _cell_length_c 13.4771513786 _cell_angle_alpha 67.7413379089 _cell_angle_beta 93.1742923483 _cell_angle_gamma 100.5322741631 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2679289660 0.1557464666 0.0520651152 S2 -0.0456008000 3 C8_0 C 0.4253846853 0.0725151188 0.0947886048 C3 0.4517458000 2 C11_0 C 0.3999759013 0.2981944060 -0.0012390092 C3 0.0995224000 2 N0_0 N 0.4139575890 -0.0543198555 0.1457323052 N -0.5066723000 2 C9_0 C 0.5762469068 0.1539104612 0.0680620053 C3 -0.4854364000 2 C1_0 C 0.3316500392 0.4147943203 -0.0581985390 C4 -0.1639421000 3 C10_0 C 0.5591344426 0.2818521060 0.0140542496 C3 -0.1193350000 2 C2_0 C 0.2838149777 -0.1502736546 0.1778835966 C3 0.4659746000 2 H0_0 H 0.5231307540 -0.0879084552 0.1619704844 H 0.3325750000 0 C0_0 C 0.7242826257 0.1080877350 0.0901384124 C2 0.5043514000 1 H1_0 H 0.2347302787 0.4251243174 -0.0118665328 H 0.0677642000 0 H2_0 H 0.2787202626 0.4166102702 -0.1351321091 H 0.0677642000 0 H3_0 H 0.4279214883 0.4973726055 -0.0757709205 H 0.0677642000 0 H8_0 H 0.6633499369 0.3576652853 -0.0111392923 H 0.1201610000 0 C3_0 C 0.3108244042 -0.2773167734 0.2261069654 C3 -0.3694294000 2 C7_0 C 0.1199101771 -0.1321209294 0.1658234004 C3 -0.1393062000 2 N2_0 N 0.8427554665 0.0637170800 0.1087206554 N -0.4826460000 1 N1_0 N 0.4700720300 -0.3093750926 0.2454649673 N 0.6580224000 2 C4_0 C 0.1785902730 -0.3775977251 0.2556613020 C3 -0.0094750000 2 C6_0 C -0.0081019628 -0.2322264358 0.1967142917 C3 -0.1201610000 2 H7_0 H 0.0899857046 -0.0384799497 0.1317445773 H 0.1201610000 0 O0_0 O 0.5941570696 -0.2234734196 0.2141058123 O1 -0.3770620000 2 O1_0 O 0.4850716176 -0.4214275565 0.2923306682 O1 -0.3770620000 2 C5_0 C 0.0202645903 -0.3562039831 0.2410958820 C3 -0.1201610000 2 H4_0 H 0.2058384515 -0.4719094986 0.2902657094 H 0.1201610000 0 H6_0 H -0.1324321463 -0.2136621068 0.1869538778 H 0.1201610000 0 H5_0 H -0.0809723179 -0.4347858404 0.2643005237 H 0.1201610000 0 C9_1 C 0.1367624573 0.2455674709 0.2630483354 C3 -0.4854364000 2 C0_1 C 0.0057456201 0.3016685659 0.2076975365 C2 0.5043514000 1 C8_1 C 0.1275908011 0.1173420187 0.3247504329 C3 0.4517458000 2 C10_1 C 0.2974906031 0.3153146972 0.2582965818 C3 -0.1193350000 2 N2_1 N -0.0984478806 0.3523411385 0.1586929708 N -0.4826460000 1 S0_1 S 0.3192542233 0.0874871756 0.3703482998 S2 -0.0456008000 3 N0_1 N -0.0147219192 0.0316651640 0.3470802093 N -0.5066723000 2 C11_1 C 0.4098784045 0.2436453886 0.3127511415 C3 0.0995224000 2 H8_1 H 0.3278252770 0.4162222774 0.2162587317 H 0.1201610000 0 C2_1 C -0.0435962549 -0.0961200475 0.3967444892 C3 0.4659746000 2 H0_1 H -0.1218854419 0.0659003249 0.3219108851 H 0.3325750000 0 C1_1 C 0.5873750476 0.2833424865 0.3251300207 C4 -0.1639421000 3 C3_1 C -0.2074396534 -0.1651001712 0.4150473457 C3 -0.3694294000 2 C7_1 C 0.0829908795 -0.1673048519 0.4319527901 C3 -0.1393062000 2 H1_1 H 0.6599965548 0.2789228838 0.2615612488 H 0.0677642000 0 H2_1 H 0.6310252179 0.2242833723 0.4025239222 H 0.0677642000 0 H3_1 H 0.6099020188 0.3806711603 0.3201477060 H 0.0677642000 0 N1_1 N -0.3479322725 -0.1056393446 0.3864215421 N 0.6580224000 2 C4_1 C -0.2376230003 -0.2965037381 0.4637020171 C3 -0.0094750000 2 C6_1 C 0.0502100707 -0.2964355034 0.4804890961 C3 -0.1201610000 2 H7_1 H 0.2097894122 -0.1215473825 0.4177354845 H 0.1201610000 0 O0_1 O -0.3284020801 0.0124310467 0.3401422736 O1 -0.3770620000 2 O1_1 O -0.4869089024 -0.1707375341 0.4086075855 O1 -0.3770620000 2 C5_1 C -0.1105504189 -0.3623523346 0.4961116221 C3 -0.1201610000 2 H4_1 H -0.3637824544 -0.3440791833 0.4749125915 H 0.1201610000 0 H6_1 H 0.1525161850 -0.3466129480 0.5052183651 H 0.1201610000 0 H5_1 H -0.1353235887 -0.4640408155 0.5330850876 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_897 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5276832961 _cell_length_b 8.7442276966 _cell_length_c 13.6866445851 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.7381979498 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0784321191 0.3205272345 0.5801323474 S2 -0.0456008000 3 C8_0 C -0.1158016252 0.1320678822 0.5983516991 C3 0.4517458000 2 C11_0 C -0.2466744319 0.3733317663 0.5341244107 C3 0.0995224000 2 N0_0 N -0.0277415444 0.0127649950 0.6316511226 N -0.5066723000 2 C9_0 C -0.2552066236 0.1138226010 0.5715262882 C3 -0.4854364000 2 C1_0 C -0.2862847347 0.5336885066 0.5016580931 C4 -0.1639421000 3 C10_0 C -0.3276871179 0.2512189219 0.5344088681 C3 -0.1193350000 2 C2_0 C 0.1092968703 0.0060990558 0.6614179012 C3 0.4659746000 2 H0_0 H -0.0690613421 -0.0948657346 0.6313986733 H 0.3325750000 0 C0_0 C -0.3147668547 -0.0258844976 0.5835832479 C2 0.5043514000 1 H1_0 H -0.2733719274 0.6099794017 0.5678479483 H 0.0677642000 0 H2_0 H -0.3926617819 0.5359207012 0.4545482941 H 0.0677642000 0 H3_0 H -0.2273911952 0.5810400861 0.4556216823 H 0.0677642000 0 H8_0 H -0.4367829471 0.2559161758 0.5064587840 H 0.1201610000 0 C3_0 C 0.1771864673 -0.1388544632 0.6788692711 C3 -0.3694294000 2 C7_0 C 0.1908884791 0.1379345355 0.6761157591 C3 -0.1393062000 2 N2_0 N -0.3622837405 -0.1421659060 0.5964458198 N -0.4826460000 1 N1_0 N 0.1076556587 -0.2818705149 0.6696810013 N 0.6580224000 2 C4_0 C 0.3175281079 -0.1465617190 0.7050010957 C3 -0.0094750000 2 C6_0 C 0.3288535102 0.1272295257 0.7021229287 C3 -0.1201610000 2 H7_0 H 0.1457571199 0.2508272423 0.6703010838 H 0.1201610000 0 O0_0 O -0.0187627321 -0.2816508822 0.6494240490 O1 -0.3770620000 2 O1_0 O 0.1721528777 -0.4038071443 0.6817013563 O1 -0.3770620000 2 C5_0 C 0.3935990358 -0.0153015461 0.7155594745 C3 -0.1201610000 2 H4_0 H 0.3627657705 -0.2596116044 0.7155568130 H 0.1201610000 0 H6_0 H 0.3870436935 0.2324632030 0.7135158669 H 0.1201610000 0 H5_0 H 0.5019615577 -0.0226672320 0.7334239050 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_898 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2715358390 _cell_length_b 24.4601496748 _cell_length_c 11.7282197445 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.3264618323 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2758814286 0.1632092270 0.8564741215 S2 -0.0456008000 3 C8_0 C -0.0852548728 0.1344231424 0.8518431360 C3 0.4517458000 2 C11_0 C -0.3337894688 0.1273177927 0.9790678053 C3 0.0995224000 2 N0_0 N 0.0396283806 0.1475508710 0.7772933374 N -0.5066723000 2 C9_0 C -0.0694732493 0.0971565540 0.9418204437 C3 -0.4854364000 2 C1_0 C -0.4984391181 0.1350384002 1.0315064568 C4 -0.1639421000 3 C10_0 C -0.2120605407 0.0938737271 1.0132844808 C3 -0.1193350000 2 C2_0 C 0.0420413584 0.1783624343 0.6795870252 C3 0.4659746000 2 H0_0 H 0.1550225588 0.1358524150 0.7989537692 H 0.3325750000 0 C0_0 C 0.0727318774 0.0665510628 0.9556885288 C2 0.5043514000 1 H1_0 H -0.5091639250 0.1106166567 1.1098006877 H 0.0677642000 0 H2_0 H -0.5931380218 0.1215917633 0.9741278874 H 0.0677642000 0 H3_0 H -0.5218531434 0.1779870384 1.0543980200 H 0.0677642000 0 H8_0 H -0.2227369753 0.0666367129 1.0862995832 H 0.1201610000 0 C3_0 C 0.1924983992 0.1948905886 0.6263030655 C3 -0.3694294000 2 C7_0 C -0.1009405478 0.1948052225 0.6261335606 C3 -0.1393062000 2 N2_0 N 0.1931710477 0.0417815295 0.9641214782 N -0.4826460000 1 N1_0 N 0.3468399473 0.1802897825 0.6707069309 N 0.6580224000 2 C4_0 C 0.1953746688 0.2255998983 0.5252273836 C3 -0.0094750000 2 C6_0 C -0.0952484656 0.2257393894 0.5272705974 C3 -0.1201610000 2 H7_0 H -0.2186354840 0.1819654185 0.6603804811 H 0.1201610000 0 O0_0 O 0.4730420208 0.1954803264 0.6198963497 O1 -0.3770620000 2 O1_0 O 0.3506361204 0.1514450442 0.7604801562 O1 -0.3770620000 2 C5_0 C 0.0530380726 0.2412766445 0.4758860497 C3 -0.1201610000 2 H4_0 H 0.3120700036 0.2355947523 0.4854906268 H 0.1201610000 0 H6_0 H -0.2085562257 0.2373595227 0.4888729175 H 0.1201610000 0 H5_0 H 0.0571745314 0.2644372872 0.3967876916 H 0.1201610000 0 C0_1 C -0.4187007885 0.3140612438 0.8169920872 C2 0.5043514000 1 N2_1 N -0.5339043440 0.2862422456 0.8149155758 N -0.4826460000 1 C9_1 C -0.2770061696 0.3459368057 0.8198391100 C3 -0.4854364000 2 C8_1 C -0.2551985672 0.3893738495 0.8961226670 C3 0.4517458000 2 C10_1 C -0.1347621592 0.3344810924 0.7521767983 C3 -0.1193350000 2 S0_1 S -0.0601088834 0.4141999185 0.8825713818 S2 -0.0456008000 3 N0_1 N -0.3764591902 0.4093722257 0.9667751258 N -0.5066723000 2 C11_1 C -0.0068436319 0.3674469136 0.7765097107 C3 0.0995224000 2 H8_1 H -0.1283289545 0.3021564765 0.6886215793 H 0.1201610000 0 C2_1 C -0.3723006017 0.4381897348 1.0669051270 C3 0.4659746000 2 H0_1 H -0.4942713371 0.3996175597 0.9469535382 H 0.3325750000 0 C1_1 C 0.1602543901 0.3657593215 0.7260569585 C4 -0.1639421000 3 C3_1 C -0.5203958727 0.4538278290 1.1250475936 C3 -0.3694294000 2 C7_1 C -0.2268671231 0.4531707963 1.1190200113 C3 -0.1393062000 2 H1_1 H 0.2483527891 0.3530894019 0.7891092911 H 0.0677642000 0 H2_1 H 0.1651410999 0.3357889614 0.6564071884 H 0.0677642000 0 H3_1 H 0.1987446251 0.4055041391 0.6912720418 H 0.0677642000 0 N1_1 N -0.6762143414 0.4421755197 1.0804182981 N 0.6580224000 2 C4_1 C -0.5187830836 0.4802133349 1.2316064496 C3 -0.0094750000 2 C6_1 C -0.2284966021 0.4796947919 1.2232705378 C3 -0.1201610000 2 H7_1 H -0.1106343743 0.4427236048 1.0789275895 H 0.1201610000 0 O0_1 O -0.8005689906 0.4587693432 1.1322336184 O1 -0.3770620000 2 O1_1 O -0.6853093310 0.4149873003 0.9884519288 O1 -0.3770620000 2 C5_1 C -0.3743643284 0.4928846557 1.2814432716 C3 -0.1201610000 2 H4_1 H -0.6344617103 0.4888783770 1.2743067082 H 0.1201610000 0 H6_1 H -0.1131462858 0.4895468403 1.2609842902 H 0.1201610000 0 H5_1 H -0.3728306598 0.5117732742 1.3655440511 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_899 _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 7.5029012028 _cell_length_b 15.3618501577 _cell_length_c 20.8847584779 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9809853696 0.6470353182 0.3295866782 S2 -0.0456008000 3 C8_0 C 0.9068474153 0.5435481707 0.3111214105 C3 0.4517458000 2 C11_0 C 0.9646405754 0.6294303735 0.4116599797 C3 0.0995224000 2 N0_0 N 0.8812428014 0.5085706559 0.2514262894 N -0.5066723000 2 C9_0 C 0.8691343797 0.4974096138 0.3676223342 C3 -0.4854364000 2 C1_0 C 1.0104952338 0.6997291641 0.4578320897 C4 -0.1639421000 3 C10_0 C 0.9033271525 0.5473052530 0.4239131663 C3 -0.1193350000 2 C2_0 C 0.9063006679 0.5418681697 0.1912007274 C3 0.4659746000 2 H0_0 H 0.8309690695 0.4456260041 0.2493376517 H 0.3325750000 0 C0_0 C 0.7982344590 0.4126247200 0.3680066289 C2 0.5043514000 1 H1_0 H 1.1479000526 0.7229134569 0.4514436025 H 0.0677642000 0 H2_0 H 0.9941700058 0.6755506845 0.5068983408 H 0.0677642000 0 H3_0 H 0.9223226417 0.7560765188 0.4507853405 H 0.0677642000 0 H8_0 H 0.8809923438 0.5227216248 0.4720396575 H 0.1201610000 0 C3_0 C 0.8587630235 0.4912118552 0.1361251767 C3 -0.3694294000 2 C7_0 C 0.9768718180 0.6257170437 0.1795295219 C3 -0.1393062000 2 N2_0 N 0.7363992504 0.3425609840 0.3683313123 N -0.4826460000 1 N1_0 N 0.7809840629 0.4059543723 0.1405157676 N 0.6580224000 2 C4_0 C 0.8846818098 0.5243655680 0.0741653907 C3 -0.0094750000 2 C6_0 C 1.0001105668 0.6573209313 0.1180472245 C3 -0.1201610000 2 H7_0 H 1.0143673897 0.6674888114 0.2193042748 H 0.1201610000 0 O0_0 O 0.7362913553 0.3675451906 0.0904034685 O1 -0.3770620000 2 O1_0 O 0.7578707137 0.3717248639 0.1950623159 O1 -0.3770620000 2 C5_0 C 0.9550973282 0.6063345922 0.0646429176 C3 -0.1201610000 2 H4_0 H 0.8484696692 0.4826833738 0.0342162537 H 0.1201610000 0 H6_0 H 1.0555763771 0.7223872135 0.1120683695 H 0.1201610000 0 H5_0 H 0.9756021621 0.6308135912 0.0162883162 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_900 _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 15.8603803535 _cell_length_b 4.0761183765 _cell_length_c 18.3162874602 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1565694872 0.1489580710 0.7422581881 S2 -0.0456008000 3 C8_0 C -0.0505034111 0.1042618287 0.7229962466 C3 0.4517458000 2 C11_0 C -0.1488113459 -0.0704805852 0.8234802956 C3 0.0995224000 2 N0_0 N -0.0069711503 0.2297077609 0.6645598650 N -0.5066723000 2 C9_0 C -0.0110588617 -0.0823251589 0.7776641565 C3 -0.4854364000 2 C1_0 C -0.2241260411 -0.1347647458 0.8699439099 C4 -0.1639421000 3 C10_0 C -0.0679406750 -0.1767981297 0.8342905556 C3 -0.1193350000 2 C2_0 C -0.0314579713 0.4189908980 0.6065710902 C3 0.4659746000 2 H0_0 H 0.0577252345 0.1911685469 0.6640853532 H 0.3325750000 0 C0_0 C 0.0738492336 -0.1822087662 0.7742974771 C2 0.5043514000 1 H1_0 H -0.2527429326 0.0939133907 0.8897473665 H 0.0677642000 0 H2_0 H -0.2047835830 -0.2815788990 0.9172911206 H 0.0677642000 0 H3_0 H -0.2727568343 -0.2706868338 0.8396909304 H 0.0677642000 0 H8_0 H -0.0490771568 -0.3279419139 0.8804487759 H 0.1201610000 0 C3_0 C 0.0302778969 0.5378823330 0.5557583271 C3 -0.3694294000 2 C7_0 C -0.1161588143 0.5089691907 0.5930445055 C3 -0.1393062000 2 N2_0 N 0.1436472801 -0.2749929799 0.7705635895 N -0.4826460000 1 N1_0 N 0.1188970300 0.4746915600 0.5634277910 N 0.6580224000 2 C4_0 C 0.0061465796 0.7257041946 0.4948750956 C3 -0.0094750000 2 C6_0 C -0.1383660700 0.6966888385 0.5331217686 C3 -0.1201610000 2 H7_0 H -0.1661612099 0.4277507875 0.6293988955 H 0.1201610000 0 O0_0 O 0.1443990928 0.2851240940 0.6134957031 O1 -0.3770620000 2 O1_0 O 0.1691545805 0.6079314347 0.5201378520 O1 -0.3770620000 2 C5_0 C -0.0773921753 0.8034739645 0.4827972649 C3 -0.1201610000 2 H4_0 H 0.0556048513 0.8083848697 0.4580706325 H 0.1201610000 0 H6_0 H -0.2046389098 0.7575400442 0.5257005427 H 0.1201610000 0 H5_0 H -0.0954113157 0.9490854269 0.4354486547 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_901 _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 14.3051758930 _cell_length_b 20.9424378796 _cell_length_c 3.9714779492 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1501901766 0.9512250886 0.2709291595 S2 -0.0456008000 3 C8_0 C 0.2589575729 0.9163373462 0.2180741119 C3 0.4517458000 2 C11_0 C 0.1970052934 1.0203790967 0.4457350853 C3 0.0995224000 2 N0_0 N 0.2770862696 0.8593056815 0.0610432042 N -0.5066723000 2 C9_0 C 0.3288217424 0.9576957421 0.3349456587 C3 -0.4854364000 2 C1_0 C 0.1334557501 1.0727745928 0.5572509455 C4 -0.1639421000 3 C10_0 C 0.2923881712 1.0164899994 0.4630627167 C3 -0.1193350000 2 C2_0 C 0.2214931256 0.8069492311 0.0061055078 C3 0.4659746000 2 H0_0 H 0.3435259414 0.8528461383 -0.0368715393 H 0.3325750000 0 C0_0 C 0.4246174414 0.9413195160 0.3284913148 C2 0.5043514000 1 H1_0 H 0.1731348146 1.1091075538 0.6949780993 H 0.0677642000 0 H2_0 H 0.0780645339 1.0550810029 0.7252938402 H 0.0677642000 0 H3_0 H 0.0991875977 1.0968749827 0.3441109325 H 0.0677642000 0 H8_0 H 0.3372631464 1.0531420148 0.5712555556 H 0.1201610000 0 C3_0 C 0.2564061662 0.7532199381 -0.1797182168 C3 -0.3694294000 2 C7_0 C 0.1296428256 0.8018163117 0.1336805457 C3 -0.1393062000 2 N2_0 N 0.5035313211 0.9266055630 0.3240276840 N -0.4826460000 1 N1_0 N 0.3470565345 0.7529128131 -0.3303256222 N 0.6580224000 2 C4_0 C 0.2009772054 0.6984579634 -0.2268655340 C3 -0.0094750000 2 C6_0 C 0.0766077820 0.7473383867 0.0852801533 C3 -0.1201610000 2 H7_0 H 0.1009515024 0.8401969723 0.2866155159 H 0.1201610000 0 O0_0 O 0.3997207457 0.8011465163 -0.2963364921 O1 -0.3770620000 2 O1_0 O 0.3728408742 0.7056835743 -0.4989119915 O1 -0.3770620000 2 C5_0 C 0.1117701308 0.6951304836 -0.0974435309 C3 -0.1201610000 2 H4_0 H 0.2302423266 0.6593518835 -0.3725527254 H 0.1201610000 0 H6_0 H 0.0072365264 0.7451071056 0.1974037820 H 0.1201610000 0 H5_0 H 0.0691434095 0.6528442067 -0.1377190596 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_902 _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 11.7230281562 _cell_length_b 13.7878573461 _cell_length_c 14.6975629548 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6004191137 0.1597495430 0.0495377432 S2 -0.0456008000 3 C8_0 C 0.5362925412 0.1198435677 -0.0496370163 C3 0.4517458000 2 C11_0 C 0.4865129033 0.2346551561 0.0779114987 C3 0.0995224000 2 N0_0 N 0.5817889206 0.0567248680 -0.1116714970 N -0.5066723000 2 C9_0 C 0.4285914508 0.1635298679 -0.0592180652 C3 -0.4854364000 2 C1_0 C 0.4892761317 0.2920011026 0.1638216073 C4 -0.1639421000 3 C10_0 C 0.4027349527 0.2288778912 0.0135289818 C3 -0.1193350000 2 C2_0 C 0.6789492066 0.0011341739 -0.1102428324 C3 0.4659746000 2 H0_0 H 0.5363353259 0.0453718245 -0.1713738036 H 0.3325750000 0 C0_0 C 0.3517325612 0.1418924604 -0.1301763973 C2 0.5043514000 1 H1_0 H 0.4818793691 0.2450427510 0.2241204771 H 0.0677642000 0 H2_0 H 0.4171831730 0.3425979192 0.1653974891 H 0.0677642000 0 H3_0 H 0.5684526144 0.3340486035 0.1708900481 H 0.0677642000 0 H8_0 H 0.3229434037 0.2688264651 0.0174128319 H 0.1201610000 0 C3_0 C 0.7041790766 -0.0622467478 -0.1849677937 C3 -0.3694294000 2 C7_0 C 0.7574726281 0.0012780221 -0.0373694364 C3 -0.1393062000 2 N2_0 N 0.2861800790 0.1231745126 -0.1877579496 N -0.4826460000 1 N1_0 N 0.6360987701 -0.0648815164 -0.2660000274 N 0.6580224000 2 C4_0 C 0.7989489504 -0.1243705230 -0.1823332220 C3 -0.0094750000 2 C6_0 C 0.8517484649 -0.0592822235 -0.0369638720 C3 -0.1201610000 2 H7_0 H 0.7445093895 0.0478803764 0.0213673014 H 0.1201610000 0 O0_0 O 0.6663026827 -0.1169198311 -0.3310793348 O1 -0.3770620000 2 O1_0 O 0.5464822488 -0.0138132929 -0.2704394655 O1 -0.3770620000 2 C5_0 C 0.8724641640 -0.1237716491 -0.1088965080 C3 -0.1201610000 2 H4_0 H 0.8120192547 -0.1724525826 -0.2400277620 H 0.1201610000 0 H6_0 H 0.9093759461 -0.0564541293 0.0212200488 H 0.1201610000 0 H5_0 H 0.9470363190 -0.1707303887 -0.1078113237 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 11.8062794412 _cell_length_b 8.3421217260 _cell_length_c 14.0301560288 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.5920741759 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8149581543 0.4700263969 0.1022415140 S2 -0.0456008000 3 C8_0 C -0.7900726012 0.6428132666 0.0470283941 C3 0.4517458000 2 C11_0 C -0.8951465075 0.5716497031 0.1604325436 C3 0.0995224000 2 N0_0 N -0.7288278331 0.6574129105 -0.0143561067 N -0.5066723000 2 C9_0 C -0.8412050010 0.7754406831 0.0753294989 C3 -0.4854364000 2 C1_0 C -0.9487145200 0.4825353531 0.2221107337 C4 -0.1639421000 3 C10_0 C -0.9008753288 0.7323059870 0.1392309996 C3 -0.1193350000 2 C2_0 C -0.6885821895 0.5463967425 -0.0637559744 C3 0.4659746000 2 H0_0 H -0.7090121609 0.7730004331 -0.0297236249 H 0.3325750000 0 C0_0 C -0.8330569129 0.9320262527 0.0416114984 C2 0.5043514000 1 H1_0 H -0.9943749774 0.3694902056 0.1817282356 H 0.0677642000 0 H2_0 H -1.0224203917 0.5562752584 0.2276588469 H 0.0677642000 0 H3_0 H -0.8741150145 0.4537638492 0.3051503852 H 0.0677642000 0 H8_0 H -0.9504389318 0.8182938887 0.1644048254 H 0.1201610000 0 C3_0 C -0.6295843258 0.5980954543 -0.1273924220 C3 -0.3694294000 2 C7_0 C -0.7019996137 0.3794409846 -0.0557231803 C3 -0.1393062000 2 N2_0 N -0.8234676619 1.0600921862 0.0118808322 N -0.4826460000 1 N1_0 N -0.6070867120 0.7641022122 -0.1398353264 N 0.6580224000 2 C4_0 C -0.5890859375 0.4860621032 -0.1796783652 C3 -0.0094750000 2 C6_0 C -0.6591704705 0.2712439942 -0.1063400806 C3 -0.1201610000 2 H7_0 H -0.7459324007 0.3313741349 -0.0090526991 H 0.1201610000 0 O0_0 O -0.6410042203 0.8699184412 -0.0934631194 O1 -0.3770620000 2 O1_0 O -0.5542343501 0.8016692567 -0.1948761813 O1 -0.3770620000 2 C5_0 C -0.6030671687 0.3236186013 -0.1693400537 C3 -0.1201610000 2 H4_0 H -0.5452962823 0.5301802994 -0.2273717565 H 0.1201610000 0 H6_0 H -0.6677086581 0.1433088743 -0.0955589507 H 0.1201610000 0 H5_0 H -0.5699626065 0.2381969139 -0.2092177040 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_904 _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 6.9199964583 _cell_length_b 10.6524792562 _cell_length_c 16.4333158838 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.1009319030 0.7539009528 1.1566342648 S2 -0.0456008000 3 C8_0 C 1.1069998574 0.8387805086 1.0668025021 C3 0.4517458000 2 C11_0 C 1.0980441503 0.8881760810 1.2170031352 C3 0.0995224000 2 N0_0 N 1.1088536417 0.7929562019 0.9888345742 N -0.5066723000 2 C9_0 C 1.1067740499 0.9676274230 1.0843905819 C3 -0.4854364000 2 C1_0 C 1.0868870433 0.8774957968 1.3072948844 C4 -0.1639421000 3 C10_0 C 1.1030714603 0.9935353502 1.1695999706 C3 -0.1193350000 2 C2_0 C 1.1089614331 0.6728388588 0.9587949947 C3 0.4659746000 2 H0_0 H 1.1041151173 0.8586415136 0.9421665996 H 0.3325750000 0 C0_0 C 1.1070482305 1.0595257035 1.0227116744 C2 0.5043514000 1 H1_0 H 1.1896365071 0.8089511094 1.3320417943 H 0.0677642000 0 H2_0 H 0.9405794008 0.8502190559 1.3269542143 H 0.0677642000 0 H3_0 H 1.1232783841 0.9684098209 1.3345334658 H 0.0677642000 0 H8_0 H 1.1079315803 1.0882013276 1.1942786077 H 0.1201610000 0 C3_0 C 1.1012217953 0.6512664396 0.8725656708 C3 -0.3694294000 2 C7_0 C 1.1170465779 0.5654748412 1.0090304147 C3 -0.1393062000 2 N2_0 N 1.1048381950 1.1339575410 0.9702567995 N -0.4826460000 1 N1_0 N 1.1033552328 0.7516224365 0.8144023637 N 0.6580224000 2 C4_0 C 1.0909405554 0.5286701504 0.8411193560 C3 -0.0094750000 2 C6_0 C 1.1090048274 0.4455646201 0.9766786291 C3 -0.1201610000 2 H7_0 H 1.1317443635 0.5760279452 1.0744909480 H 0.1201610000 0 O0_0 O 1.0991506550 0.8645609739 0.8392820870 O1 -0.3770620000 2 O1_0 O 1.1102809816 0.7266200668 0.7404106959 O1 -0.3770620000 2 C5_0 C 1.0922880949 0.4261423340 0.8925756383 C3 -0.1201610000 2 H4_0 H 1.0783139223 0.5173086637 0.7755368161 H 0.1201610000 0 H6_0 H 1.1150998602 0.3645484271 1.0170339968 H 0.1201610000 0 H5_0 H 1.0774184250 0.3314943240 0.8686388505 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_905 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3173075906 _cell_length_b 8.4502984183 _cell_length_c 18.6442678545 _cell_angle_alpha 93.3846691816 _cell_angle_beta 86.5482324485 _cell_angle_gamma 114.6236501254 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3342585990 0.0597373420 0.7843310258 S2 -0.0456008000 3 C8_0 C 0.4902213753 0.2708694425 0.7986795159 C3 0.4517458000 2 C11_0 C 0.2326755519 0.0542374513 0.8690646296 C3 0.0995224000 2 N0_0 N 0.6302407775 0.3649217994 0.7534669351 N -0.5066723000 2 C9_0 C 0.4609675510 0.3341137530 0.8672523555 C3 -0.4854364000 2 C1_0 C 0.0772755355 -0.1049346065 0.8920330116 C4 -0.1639421000 3 C10_0 C 0.3149610371 0.2091726100 0.9064893540 C3 -0.1193350000 2 C2_0 C 0.6820911468 0.3260375870 0.6860000215 C3 0.4659746000 2 H0_0 H 0.7218530896 0.4826271611 0.7737970147 H 0.3325750000 0 C0_0 C 0.5676346404 0.5011596380 0.8954636049 C2 0.5043514000 1 H1_0 H 0.1061079366 -0.2207299703 0.8867666552 H 0.0677642000 0 H2_0 H -0.0383692635 -0.1335915235 0.8598554451 H 0.0677642000 0 H3_0 H 0.0398768406 -0.0872073037 0.9483330296 H 0.0677642000 0 H8_0 H 0.2761586257 0.2354262325 0.9612016131 H 0.1201610000 0 C3_0 C 0.8483152150 0.4387223043 0.6532101009 C3 -0.3694294000 2 C7_0 C 0.5773467208 0.1758531600 0.6450951732 C3 -0.1393062000 2 N2_0 N 0.6563854260 0.6391930040 0.9198300740 N -0.4826460000 1 N1_0 N 0.9665963827 0.5981581387 0.6874542897 N 0.6580224000 2 C4_0 C 0.9034715656 0.3965423489 0.5848062791 C3 -0.0094750000 2 C6_0 C 0.6347009286 0.1370104568 0.5779986904 C3 -0.1201610000 2 H7_0 H 0.4466489892 0.0894461369 0.6653875190 H 0.1201610000 0 O0_0 O 0.9263738739 0.6394887369 0.7503049505 O1 -0.3770620000 2 O1_0 O 1.1060217824 0.6934148252 0.6551060895 O1 -0.3770620000 2 C5_0 C 0.7989412910 0.2466658725 0.5470275993 C3 -0.1201610000 2 H4_0 H 1.0317915163 0.4854958107 0.5632352053 H 0.1201610000 0 H6_0 H 0.5501144501 0.0174956954 0.5496477564 H 0.1201610000 0 H5_0 H 0.8431069353 0.2135635346 0.4943713678 H 0.1201610000 0 H0_1 H 0.0227284452 0.1884229700 0.7271010842 H 0.3325750000 0 N0_1 N -0.0920706999 0.0928970544 0.7483704910 N -0.5066723000 2 C2_1 C -0.1331565242 0.1395105261 0.8163020760 C3 0.4659746000 2 C8_1 C -0.1850508636 -0.0469036701 0.7036687236 C3 0.4517458000 2 C3_1 C -0.0306192298 0.3080182188 0.8481700293 C3 -0.3694294000 2 C7_1 C -0.2752147527 0.0246958828 0.8589983991 C3 -0.1393062000 2 S0_1 S -0.3989215284 -0.2019438955 0.7183233226 S2 -0.0456008000 3 C9_1 C -0.1213082468 -0.0730381599 0.6346809156 C3 -0.4854364000 2 N1_1 N 0.1274513965 0.4319131525 0.8139832682 N 0.6580224000 2 C4_1 C -0.0807247036 0.3585259591 0.9159685047 C3 -0.0094750000 2 C6_1 C -0.3185455626 0.0753975590 0.9265024962 C3 -0.1201610000 2 H7_1 H -0.3484152146 -0.1095355160 0.8404288308 H 0.1201610000 0 C11_1 C -0.4054164923 -0.2984432264 0.6328747630 C3 0.0995224000 2 C0_1 C 0.0474868522 0.0346230043 0.6062829253 C2 0.5043514000 1 C10_1 C -0.2486437965 -0.2154746969 0.5951822662 C3 -0.1193350000 2 O0_1 O 0.1732862119 0.3957355724 0.7512360936 O1 -0.3770620000 2 O1_1 O 0.2174863405 0.5712890557 0.8464893621 O1 -0.3770620000 2 C5_1 C -0.2250087311 0.2450267713 0.9549870669 C3 -0.1201610000 2 H4_1 H -0.0019294267 0.4899985216 0.9362442928 H 0.1201610000 0 H6_1 H -0.4264219594 -0.0208395247 0.9574375592 H 0.1201610000 0 C1_1 C -0.5679226060 -0.4495454243 0.6091959036 C4 -0.1639421000 3 N2_1 N 0.1871266813 0.1239719429 0.5818187053 N -0.4826460000 1 H8_1 H -0.2247779995 -0.2498414218 0.5396199805 H 0.1201610000 0 H5_1 H -0.2637907982 0.2864782578 1.0071291592 H 0.1201610000 0 H1_1 H -0.5581429034 -0.4700743563 0.5507404424 H 0.0677642000 0 H2_1 H -0.6873630095 -0.4273178537 0.6225939825 H 0.0677642000 0 H3_1 H -0.5867721202 -0.5710415825 0.6339800119 H 0.0677642000 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 5.8524984489 _cell_length_b 9.2252987921 _cell_length_c 11.2010080787 _cell_angle_alpha 98.2644212592 _cell_angle_beta 84.1754037880 _cell_angle_gamma 82.1678839876 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6377726564 0.0651128654 0.7778596520 S2 -0.0456008000 3 C8_0 C 0.5898395669 0.2568606749 0.8008043098 C3 0.4517458000 2 C11_0 C 0.3771609639 0.0545812694 0.8636320736 C3 0.0995224000 2 N0_0 N 0.7315036860 0.3500621557 0.7584084902 N -0.5066723000 2 C9_0 C 0.3784837460 0.3091640467 0.8748681838 C3 -0.4854364000 2 C1_0 C 0.3079467492 -0.0924781931 0.8761924520 C4 -0.1639421000 3 C10_0 C 0.2608092845 0.1933737371 0.9099134838 C3 -0.1193350000 2 C2_0 C 0.9321188461 0.3239586429 0.6796662974 C3 0.4659746000 2 H0_0 H 0.6812313981 0.4624907009 0.7892394063 H 0.3325750000 0 C0_0 C 0.2934770379 0.4613039282 0.9095206296 C2 0.5043514000 1 H1_0 H 0.2192102037 -0.1359014420 0.7997652525 H 0.0677642000 0 H2_0 H 0.1876667480 -0.0822571071 0.9596535652 H 0.0677642000 0 H3_0 H 0.4570895322 -0.1761027517 0.8812915870 H 0.0677642000 0 H8_0 H 0.0949328836 0.2161844376 0.9678516557 H 0.1201610000 0 C3_0 C 1.0467241806 0.4443744952 0.6498367249 C3 -0.3694294000 2 C7_0 C 1.0385495767 0.1799085907 0.6234459273 C3 -0.1393062000 2 N2_0 N 0.2240745210 0.5881997926 0.9367129022 N -0.4826460000 1 N1_0 N 0.9559756689 0.5970687958 0.6960401839 N 0.6580224000 2 C4_0 C 1.2559422977 0.4175492283 0.5711407311 C3 -0.0094750000 2 C6_0 C 1.2425673744 0.1568551774 0.5449269754 C3 -0.1201610000 2 H7_0 H 0.9595858260 0.0841818449 0.6420149666 H 0.1201610000 0 O0_0 O 0.7678667277 0.6277744698 0.7674251086 O1 -0.3770620000 2 O1_0 O 1.0619777149 0.6959680154 0.6636318001 O1 -0.3770620000 2 C5_0 C 1.3555134180 0.2755232859 0.5183853162 C3 -0.1201610000 2 H4_0 H 1.3334428288 0.5139998348 0.5533783652 H 0.1201610000 0 H6_0 H 1.3146175008 0.0438523501 0.5026281836 H 0.1201610000 0 H5_0 H 1.5164802521 0.2564303970 0.4563195144 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_907 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.8864325650 _cell_length_b 7.1846361993 _cell_length_c 37.3306975613 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.4774224165 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8039694228 0.7947845267 0.2341477858 S2 -0.0456008000 3 C8_0 C -0.6207937770 0.7357645044 0.2234622801 C3 0.4517458000 2 C11_0 C -0.8593241385 0.8038388465 0.1893151335 C3 0.0995224000 2 N0_0 N -0.5007144083 0.7225213238 0.2467621473 N -0.5066723000 2 C9_0 C -0.6056106006 0.7207420070 0.1862336040 C3 -0.4854364000 2 C1_0 C -1.0159728008 0.8564071853 0.1789837422 C4 -0.1639421000 3 C10_0 C -0.7419182806 0.7616397751 0.1672986005 C3 -0.1193350000 2 C2_0 C -0.4961900372 0.7033902840 0.2832922302 C3 0.4659746000 2 H0_0 H -0.3942662947 0.7426539360 0.2363735900 H 0.3325750000 0 C0_0 C -0.4680155079 0.6745976961 0.1699595140 C2 0.5043514000 1 H1_0 H -1.0229974962 0.8661071297 0.1496942697 H 0.0677642000 0 H2_0 H -1.0466411583 0.9923961095 0.1902686764 H 0.0677642000 0 H3_0 H -1.0993060798 0.7542341483 0.1879911056 H 0.0677642000 0 H8_0 H -0.7511278373 0.7662382861 0.1382170683 H 0.1201610000 0 C3_0 C -0.3578730670 0.7272760785 0.3027558125 C3 -0.3694294000 2 C7_0 C -0.6247179101 0.6569205422 0.3033891637 C3 -0.1393062000 2 N2_0 N -0.3528834488 0.6359500931 0.1568192806 N -0.4826460000 1 N1_0 N -0.2194157953 0.7776547776 0.2856377278 N 0.6580224000 2 C4_0 C -0.3524637582 0.7030958066 0.3400804334 C3 -0.0094750000 2 C6_0 C -0.6170663405 0.6371457735 0.3402148065 C3 -0.1201610000 2 H7_0 H -0.7308316125 0.6314300045 0.2895080665 H 0.1201610000 0 O0_0 O -0.2164429830 0.7902328379 0.2517323879 O1 -0.3770620000 2 O1_0 O -0.1054522285 0.8089885265 0.3042664317 O1 -0.3770620000 2 C5_0 C -0.4807280254 0.6600597912 0.3590011083 C3 -0.1201610000 2 H4_0 H -0.2439396815 0.7171182252 0.3534385609 H 0.1201610000 0 H6_0 H -0.7192700149 0.6009062357 0.3545574234 H 0.1201610000 0 H5_0 H -0.4752997276 0.6429055111 0.3879502567 H 0.1201610000 0 H5_1 H -1.0394935458 0.4853522543 0.1401496944 H 0.1201610000 0 C5_1 C -1.0314690715 0.4379100060 0.1125586591 C3 -0.1201610000 2 C4_1 C -1.1598187645 0.3865744142 0.0939231440 C3 -0.0094750000 2 C6_1 C -0.8924448958 0.4301399275 0.0950906344 C3 -0.1201610000 2 C3_1 C -1.1516802117 0.3237120089 0.0583590777 C3 -0.3694294000 2 H4_1 H -1.2698835209 0.3974022433 0.1062227078 H 0.1201610000 0 C7_1 C -0.8816336109 0.3696926999 0.0600143252 C3 -0.1393062000 2 H6_1 H -0.7900651477 0.4729355211 0.1090790412 H 0.1201610000 0 N1_1 N -1.2917987931 0.2741689607 0.0414011110 N 0.6580224000 2 C2_1 C -1.0098544701 0.3127844198 0.0402964810 C3 0.4659746000 2 H7_1 H -0.7709612727 0.3639099992 0.0479214629 H 0.1201610000 0 O0_1 O -1.4114062091 0.2906808832 0.0582402991 O1 -0.3770620000 2 O1_1 O -1.2911089998 0.2150923675 0.0094004832 O1 -0.3770620000 2 N0_1 N -1.0031592060 0.2491987152 0.0056852015 N -0.5066723000 2 C8_1 C -0.8853583642 0.2299312662 -0.0175708724 C3 0.4517458000 2 H0_1 H -1.1096912313 0.2162741634 -0.0039796063 H 0.3325750000 0 S0_1 S -0.6966807515 0.2698088056 -0.0086558537 S2 -0.0456008000 3 C9_1 C -0.9040830996 0.1720758320 -0.0532638061 C3 -0.4854364000 2 C11_1 C -0.6433945606 0.2168034053 -0.0521832454 C3 0.0995224000 2 C0_1 C -1.0433101237 0.1249186978 -0.0690345315 C2 0.5043514000 1 C10_1 C -0.7657087248 0.1674221189 -0.0724331568 C3 -0.1193350000 2 C1_1 C -0.4832069746 0.2280942654 -0.0631920668 C4 -0.1639421000 3 N2_1 N -1.1565634824 0.0819510484 -0.0830624378 N -0.4826460000 1 H8_1 H -0.7587762198 0.1344282866 -0.1007996979 H 0.1201610000 0 H1_1 H -0.4771613944 0.2169268218 -0.0924278448 H 0.0677642000 0 H2_1 H -0.4312123178 0.3603006523 -0.0550262731 H 0.0677642000 0 H3_1 H -0.4154878842 0.1154586081 -0.0515006940 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_908 _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 3.8398486407 _cell_length_b 15.4717727261 _cell_length_c 20.3969429831 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.1384373901 0.8136640203 0.7888885457 S2 -0.0456008000 3 C8_0 C 1.0132107526 0.9194518176 0.7748434906 C3 0.4517458000 2 C11_0 C 1.2231141246 0.8329691398 0.8712942266 C3 0.0995224000 2 N0_0 N 0.9451666766 0.9560470450 0.7147134951 N -0.5066723000 2 C9_0 C 1.0308201021 0.9672064402 0.8330838436 C3 -0.4854364000 2 C1_0 C 1.3490000513 0.7619823708 0.9145472331 C4 -0.1639421000 3 C10_0 C 1.1534597203 0.9171604237 0.8871842034 C3 -0.1193350000 2 C2_0 C 0.8551162990 0.9188007615 0.6562033912 C3 0.4659746000 2 H0_0 H 0.9990411171 1.0212018852 0.7094322742 H 0.3325750000 0 C0_0 C 0.9310363053 1.0548170396 0.8375559553 C2 0.5043514000 1 H1_0 H 1.5356158300 0.7194833952 0.8896648195 H 0.0677642000 0 H2_0 H 1.1329748907 0.7210962308 0.9315537164 H 0.0677642000 0 H3_0 H 1.4758983542 0.7900599062 0.9577033128 H 0.0677642000 0 H8_0 H 1.1883326516 0.9427509106 0.9364053132 H 0.1201610000 0 C3_0 C 0.8844502889 0.9667491004 0.5962867567 C3 -0.3694294000 2 C7_0 C 0.7301820479 0.8332225110 0.6512739440 C3 -0.1393062000 2 N2_0 N 0.8416416051 1.1269711061 0.8421442700 N -0.4826460000 1 N1_0 N 1.0324479087 1.0514282767 0.5942589724 N 0.6580224000 2 C4_0 C 0.7826130642 0.9301565508 0.5361142240 C3 -0.0094750000 2 C6_0 C 0.6283368338 0.7986552473 0.5917576238 C3 -0.1201610000 2 H7_0 H 0.7037490474 0.7940487185 0.6952563933 H 0.1201610000 0 O0_0 O 1.0865876122 1.0919854518 0.6474095821 O1 -0.3770620000 2 O1_0 O 1.1101597977 1.0840319778 0.5401949470 O1 -0.3770620000 2 C5_0 C 0.6514857858 0.8471838925 0.5335715593 C3 -0.1201610000 2 H4_0 H 0.8089358386 0.9694415802 0.4921843790 H 0.1201610000 0 H6_0 H 0.5237097468 0.7331668815 0.5915778010 H 0.1201610000 0 H5_0 H 0.5668059332 0.8202120375 0.4869021954 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_909 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.0237378023 _cell_length_b 8.0601400196 _cell_length_c 19.9968216983 _cell_angle_alpha 95.0204480488 _cell_angle_beta 84.1849848508 _cell_angle_gamma 114.9324094455 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6512222002 0.5253458444 0.6323432181 S2 -0.0456008000 3 C8_0 C 0.8292099994 0.6699979237 0.5803086073 C3 0.4517458000 2 C11_0 C 0.7015510494 0.6860692784 0.6998405643 C3 0.0995224000 2 N0_0 N 0.8769930522 0.6338740837 0.5147728890 N -0.5066723000 2 C9_0 C 0.9270637545 0.8362752793 0.6156433516 C3 -0.4854364000 2 C1_0 C 0.5879929731 0.6469706716 0.7649745729 C4 -0.1639421000 3 C10_0 C 0.8506926507 0.8433744677 0.6829455991 C3 -0.1193350000 2 C2_0 C 0.7878166795 0.4971778648 0.4684014719 C3 0.4659746000 2 H0_0 H 0.9957838383 0.7331997334 0.4929963737 H 0.3325750000 0 C0_0 C 1.0867655280 0.9779885317 0.5883090799 C2 0.5043514000 1 H1_0 H 0.6307375071 0.7717220406 0.7978598109 H 0.0677642000 0 H2_0 H 0.6029578856 0.5408976854 0.7916099876 H 0.0677642000 0 H3_0 H 0.4404256942 0.5997178340 0.7584866087 H 0.0677642000 0 H8_0 H 0.9031164202 0.9636845612 0.7170772375 H 0.1201610000 0 C3_0 C 0.8589182962 0.5093691818 0.3993147600 C3 -0.3694294000 2 C7_0 C 0.6251229096 0.3409370444 0.4846359574 C3 -0.1393062000 2 N2_0 N 1.2225311433 1.0958473651 0.5670966150 N -0.4826460000 1 N1_0 N 1.0203341088 0.6623111315 0.3754393726 N 0.6580224000 2 C4_0 C 0.7716424316 0.3685424354 0.3512945381 C3 -0.0094750000 2 C6_0 C 0.5417353403 0.2037235724 0.4366087087 C3 -0.1201610000 2 H7_0 H 0.5614796066 0.3243408415 0.5356614236 H 0.1201610000 0 O0_0 O 1.0576455114 0.6795947398 0.3135621265 O1 -0.3770620000 2 O1_0 O 1.1235873796 0.7764350248 0.4175861465 O1 -0.3770620000 2 C5_0 C 0.6154293685 0.2158829431 0.3695456470 C3 -0.1201610000 2 H4_0 H 0.8330659573 0.3835372984 0.2999383592 H 0.1201610000 0 H6_0 H 0.4168387595 0.0855192611 0.4516770599 H 0.1201610000 0 H5_0 H 0.5496975772 0.1067982500 0.3322723957 H 0.1201610000 0 H5_1 H 0.3664648642 0.1617727651 0.6898799862 H 0.1201610000 0 C5_1 C 0.3632060695 0.1678750458 0.7446069662 C3 -0.1201610000 2 C4_1 C 0.4958162613 0.1430015671 0.7762002136 C3 -0.0094750000 2 C6_1 C 0.2243033810 0.2019306786 0.7840255577 C3 -0.1201610000 2 C3_1 C 0.4899464626 0.1475161860 0.8469018368 C3 -0.3694294000 2 H4_1 H 0.6093195442 0.1223281371 0.7477883677 H 0.1201610000 0 C7_1 C 0.2185864866 0.2101582955 0.8534803769 C3 -0.1393062000 2 H6_1 H 0.1194360570 0.2236882805 0.7599920475 H 0.1201610000 0 N1_1 N 0.6341191944 0.1227506615 0.8756181097 N 0.6580224000 2 C2_1 C 0.3502032428 0.1827579505 0.8876985271 C3 0.4659746000 2 H7_1 H 0.1077264225 0.2331691005 0.8827479633 H 0.1201610000 0 O0_1 O 0.6203743897 0.0988479523 0.9378294720 O1 -0.3770620000 2 O1_1 O 0.7717786289 0.1294714228 0.8386692594 O1 -0.3770620000 2 N0_1 N 0.3423425644 0.1886686768 0.9567114875 N -0.5066723000 2 C8_1 C 0.2471410770 0.2653349833 1.0009394099 C3 0.4517458000 2 H0_1 H 0.4235718842 0.1366610841 0.9758558969 H 0.3325750000 0 S0_1 S 0.1408959881 0.1598521359 1.0745955666 S2 -0.0456008000 3 C9_1 C 0.2298406641 0.4304460056 0.9988793615 C3 -0.4854364000 2 C11_1 C 0.0749275083 0.3333717373 1.1037872767 C3 0.0995224000 2 C0_1 C 0.3114120491 0.5575061670 0.9480719293 C2 0.5043514000 1 C10_1 C 0.1300664206 0.4658022616 1.0577120556 C3 -0.1193350000 2 C1_1 C -0.0296271331 0.3262448411 1.1704497926 C4 -0.1639421000 3 N2_1 N 0.3784738579 0.6675522024 0.9074751074 N -0.4826460000 1 H8_1 H 0.1038405751 0.5881190342 1.0650131607 H 0.1201610000 0 H1_1 H -0.1786700638 0.2483979159 1.1660081584 H 0.0677642000 0 H2_1 H -0.0057385707 0.4659338086 1.1894581552 H 0.0677642000 0 H3_1 H 0.0131435922 0.2629140593 1.2078817779 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_910 _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 21.7935703216 _cell_length_b 14.1572964671 _cell_length_c 3.8436624030 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6398702142 0.7879411663 0.7740638196 S2 -0.0456008000 3 C8_0 C -0.6497256063 0.6728622545 0.9122992223 C3 0.4517458000 2 C11_0 C -0.5606903213 0.7768927391 0.7594485134 C3 0.0995224000 2 N0_0 N -0.7057017208 0.6289419199 0.9566645339 N -0.5066723000 2 C9_0 C -0.5928730825 0.6276017535 0.9431138489 C3 -0.4854364000 2 C1_0 C -0.5222439310 0.8595326091 0.6563431244 C4 -0.1639421000 3 C10_0 C -0.5425930474 0.6877727300 0.8535662159 C3 -0.1193350000 2 C2_0 C -0.7610143530 0.6670556742 1.0533896518 C3 0.4659746000 2 H0_0 H -0.7090410812 0.5580466953 0.8981194833 H 0.3325750000 0 C0_0 C -0.5869159078 0.5336267717 1.0617692953 C2 0.5043514000 1 H1_0 H -0.5332791315 0.9227178535 0.8106772141 H 0.0677642000 0 H2_0 H -0.5295132826 0.8785399141 0.3825490901 H 0.0677642000 0 H3_0 H -0.4736171858 0.8426215504 0.6932978248 H 0.0677642000 0 H8_0 H -0.4950771216 0.6639380625 0.8601123812 H 0.1201610000 0 C3_0 C -0.8164506778 0.6129501168 1.0339704344 C3 -0.3694294000 2 C7_0 C -0.7664113486 0.7604881856 1.1787222248 C3 -0.1393062000 2 N2_0 N -0.5829170770 0.4560567361 1.1650572240 N -0.4826460000 1 N1_0 N -0.8183533845 0.5201456686 0.8884610839 N 0.6580224000 2 C4_0 C -0.8727241248 0.6512364848 1.1457624036 C3 -0.0094750000 2 C6_0 C -0.8222267296 0.7969330795 1.2835705483 C3 -0.1201610000 2 H7_0 H -0.7258701077 0.8048588287 1.1997801518 H 0.1201610000 0 O0_0 O -0.7684477138 0.4785105765 0.8156182489 O1 -0.3770620000 2 O1_0 O -0.8690734779 0.4823006214 0.8300696219 O1 -0.3770620000 2 C5_0 C -0.8760490888 0.7424272149 1.2696923825 C3 -0.1201610000 2 H4_0 H -0.9128161397 0.6057888680 1.1311598231 H 0.1201610000 0 H6_0 H -0.8243793679 0.8686693928 1.3841060463 H 0.1201610000 0 H5_0 H -0.9192927826 0.7727557510 1.3565316489 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 13.4310596815 _cell_length_b 8.7200994237 _cell_length_c 40.6399675473 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.0964619250 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6539902772 -0.2515497524 0.8419709477 S2 -0.0456008000 3 C8_0 C -0.6346332180 -0.4419117904 0.8318307503 C3 0.4517458000 2 C11_0 C -0.6757287935 -0.1982109525 0.8013318222 C3 0.0995224000 2 N0_0 N -0.6219796708 -0.5618250686 0.8534047240 N -0.5066723000 2 C9_0 C -0.6417515503 -0.4606650638 0.7975879229 C3 -0.4854364000 2 C1_0 C -0.7013762670 -0.0370890975 0.7928014466 C4 -0.1639421000 3 C10_0 C -0.6661184775 -0.3212604120 0.7808014421 C3 -0.1193350000 2 C2_0 C -0.6068471205 -0.5640075973 0.8868705754 C3 0.4659746000 2 H0_0 H -0.6298215521 -0.6714972508 0.8439822352 H 0.3325750000 0 C0_0 C -0.6279584098 -0.6014247750 0.7813216870 C2 0.5043514000 1 H1_0 H -0.7195778483 -0.0301775626 0.7664558130 H 0.0677642000 0 H2_0 H -0.6393269512 0.0415732970 0.7979194558 H 0.0677642000 0 H3_0 H -0.7654604644 0.0040725533 0.8067244269 H 0.0677642000 0 H8_0 H -0.6785605117 -0.3142672272 0.7543298761 H 0.1201610000 0 C3_0 C -0.6067914740 -0.7063614573 0.9046723722 C3 -0.3694294000 2 C7_0 C -0.5896664935 -0.4296728961 0.9055625337 C3 -0.1393062000 2 N2_0 N -0.6162803675 -0.7166334308 0.7670608080 N -0.4826460000 1 N1_0 N -0.6206140007 -0.8520746933 0.8888475526 N 0.6580224000 2 C4_0 C -0.5919573141 -0.7086153587 0.9389974938 C3 -0.0094750000 2 C6_0 C -0.5755243699 -0.4346285588 0.9393641405 C3 -0.1201610000 2 H7_0 H -0.5853866190 -0.3189907309 0.8933707943 H 0.1201610000 0 O0_0 O -0.6390631873 -0.8561870829 0.8581313150 O1 -0.3770620000 2 O1_0 O -0.6139546689 -0.9720997883 0.9054217247 O1 -0.3770620000 2 C5_0 C -0.5771807162 -0.5744829520 0.9564354805 C3 -0.1201610000 2 H4_0 H -0.5910865175 -0.8187146244 0.9515037831 H 0.1201610000 0 H6_0 H -0.5603541655 -0.3280185646 0.9525441933 H 0.1201610000 0 H5_0 H -0.5652801491 -0.5802165431 0.9829559107 H 0.1201610000 0 H7_1 H -0.8988857516 -0.2718886186 0.8569274154 H 0.1201610000 0 C7_1 C -0.8984615213 -0.3827746623 0.8446264353 C3 -0.1393062000 2 C2_1 C -0.8837831578 -0.5179100587 0.8633450845 C3 0.4659746000 2 C6_1 C -0.9136386695 -0.3878876336 0.8108812185 C3 -0.1201610000 2 N0_1 N -0.8681010651 -0.5165579539 0.8967651828 N -0.5066723000 2 C3_1 C -0.8873103838 -0.6606811017 0.8457444981 C3 -0.3694294000 2 C5_1 C -0.9158781802 -0.5285411513 0.7939753974 C3 -0.1201610000 2 H6_1 H -0.9245354489 -0.2819335349 0.7970813463 H 0.1201610000 0 C8_1 C -0.8597467341 -0.3979339319 0.9189238071 C3 0.4517458000 2 H0_1 H -0.8633488087 -0.6268617552 0.9060985517 H 0.3325750000 0 N1_1 N -0.8766900005 -0.8064951944 0.8617600337 N 0.6580224000 2 C4_1 C -0.9037317908 -0.6631318000 0.8114302453 C3 -0.0094750000 2 H5_1 H -0.9276172978 -0.5300708091 0.7674130083 H 0.1201610000 0 S0_1 S -0.8243025597 -0.2115479448 0.9105656603 S2 -0.0456008000 3 C9_1 C -0.8706619725 -0.4175864571 0.9529249954 C3 -0.4854364000 2 O0_1 O -0.8566097803 -0.8107999256 0.8924249768 O1 -0.3770620000 2 O1_1 O -0.8877208964 -0.9266312542 0.8454672442 O1 -0.3770620000 2 H4_1 H -0.9072189146 -0.7746027726 0.7994543849 H 0.1201610000 0 C11_1 C -0.8222239804 -0.1601601099 0.9518700518 C3 0.0995224000 2 C0_1 C -0.9037662602 -0.5552068486 0.9671815567 C2 0.5043514000 1 C10_1 C -0.8483256897 -0.2816159308 0.9712002121 C3 -0.1193350000 2 C1_1 C -0.7968374317 -0.0004792885 0.9619631003 C4 -0.1639421000 3 N2_1 N -0.9326317207 -0.6686734977 0.9791473995 N -0.4826460000 1 H8_1 H -0.8540221249 -0.2747804957 0.9978031013 H 0.1201610000 0 H1_1 H -0.8557227307 0.0811306726 0.9548496284 H 0.0677642000 0 H2_1 H -0.7278836888 0.0384428610 0.9505633152 H 0.0677642000 0 H3_1 H -0.7868211879 0.0048345669 0.9887835363 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_912 _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 13.2149074066 _cell_length_b 8.0168007734 _cell_length_c 22.5922708848 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8499241309 0.5419236652 0.0879104845 S2 -0.0456008000 3 C8_0 C -0.8763631392 0.3402184749 0.1097741636 C3 0.4517458000 2 C11_0 C -0.8640072377 0.4953601043 0.0131489610 C3 0.0995224000 2 N0_0 N -0.8768593963 0.2789521446 0.1664103424 N -0.5066723000 2 C9_0 C -0.8961965687 0.2405381138 0.0599733449 C3 -0.4854364000 2 C1_0 C -0.8484196828 0.6265231429 -0.0327547087 C4 -0.1639421000 3 C10_0 C -0.8896253268 0.3314005586 0.0057183071 C3 -0.1193350000 2 C2_0 C -0.8732783407 0.3567930638 0.2203033204 C3 0.4659746000 2 H0_0 H -0.8842354361 0.1507854139 0.1712255894 H 0.3325750000 0 C0_0 C -0.9205090247 0.0698900968 0.0638951624 C2 0.5043514000 1 H1_0 H -0.7676180925 0.6555997305 -0.0383390325 H 0.0677642000 0 H2_0 H -0.8865427045 0.7433080578 -0.0205875504 H 0.0677642000 0 H3_0 H -0.8778446659 0.5829278904 -0.0754306005 H 0.0677642000 0 H8_0 H -0.9079117168 0.2756916758 -0.0368462147 H 0.1201610000 0 C3_0 C -0.8773170837 0.2601091291 0.2737405451 C3 -0.3694294000 2 C7_0 C -0.8672184216 0.5318239024 0.2271040916 C3 -0.1393062000 2 N2_0 N -0.9405744433 -0.0721221508 0.0674814008 N -0.4826460000 1 N1_0 N -0.8874386694 0.0825003451 0.2737264660 N 0.6580224000 2 C4_0 C -0.8725223703 0.3377122041 0.3294779371 C3 -0.0094750000 2 C6_0 C -0.8633783231 0.6055445691 0.2824433078 C3 -0.1201610000 2 H7_0 H -0.8678784532 0.6124812713 0.1884150434 H 0.1201610000 0 O0_0 O -0.8879570481 0.0039903167 0.2249589656 O1 -0.3770620000 2 O1_0 O -0.8958217605 0.0068960225 0.3218230274 O1 -0.3770620000 2 C5_0 C -0.8645139379 0.5085630254 0.3342232930 C3 -0.1201610000 2 H4_0 H -0.8763199397 0.2578084842 0.3682184699 H 0.1201610000 0 H6_0 H -0.8611916509 0.7411233668 0.2854446944 H 0.1201610000 0 H5_0 H -0.8610780412 0.5675003347 0.3775829184 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_913 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 26.4036887013 _cell_length_b 8.1369289255 _cell_length_c 11.2491287482 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.6786405829 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0930770973 0.7554227728 0.7620284985 S2 -0.0456008000 3 C8_0 C 0.1003048294 0.9602333592 0.7984140003 C3 0.4517458000 2 C11_0 C 0.0543333995 0.8006548843 0.6459873946 C3 0.0995224000 2 N0_0 N 0.1296055276 1.0240416062 0.8837594451 N -0.5066723000 2 C9_0 C 0.0725520826 1.0598369468 0.7236826730 C3 -0.4854364000 2 C1_0 C 0.0341138159 0.6668378841 0.5714763911 C4 -0.1639421000 3 C10_0 C 0.0472567206 0.9666555857 0.6374369189 C3 -0.1193350000 2 C2_0 C 0.1575165065 0.9512123723 0.9681221798 C3 0.4659746000 2 H0_0 H 0.1331905915 1.1510156938 0.8859634791 H 0.3325750000 0 C0_0 C 0.0704165683 1.2319108757 0.7361286419 C2 0.5043514000 1 H1_0 H 0.0107855399 0.7203370036 0.5037036340 H 0.0677642000 0 H2_0 H 0.0106614096 0.5795777245 0.6249929746 H 0.0677642000 0 H3_0 H 0.0648385764 0.5965919932 0.5250651751 H 0.0677642000 0 H8_0 H 0.0242994739 1.0234435272 0.5716007633 H 0.1201610000 0 C3_0 C 0.1868985492 1.0506975232 1.0439608574 C3 -0.3694294000 2 C7_0 C 0.1587212381 0.7796032024 0.9869907011 C3 -0.1393062000 2 N2_0 N 0.0690071785 1.3745321705 0.7501117712 N -0.4826460000 1 N1_0 N 0.1884019746 1.2263387834 1.0366458007 N 0.6580224000 2 C4_0 C 0.2153366111 0.9777934972 1.1316474840 C3 -0.0094750000 2 C6_0 C 0.1865171619 0.7107196064 1.0749696087 C3 -0.1201610000 2 H7_0 H 0.1369879864 0.6979315968 0.9328702674 H 0.1201610000 0 O0_0 O 0.1633558995 1.2998961857 0.9597693237 O1 -0.3770620000 2 O1_0 O 0.2141008528 1.3050295606 1.1070250993 O1 -0.3770620000 2 C5_0 C 0.2151609333 0.8098573275 1.1480616379 C3 -0.1201610000 2 H4_0 H 0.2375450414 1.0575430819 1.1858832022 H 0.1201610000 0 H6_0 H 0.1862393495 0.5776579718 1.0860712585 H 0.1201610000 0 H5_0 H 0.2372856239 0.7571098148 1.2171796610 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_914 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9456584492 _cell_length_b 11.9873372899 _cell_length_c 24.7542687570 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.7643409311 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0149730816 0.6593785641 -0.0044904384 S2 -0.0456008000 3 C8_0 C 0.1926579348 0.6985046037 0.0568813459 C3 0.4517458000 2 C11_0 C 0.0489145064 0.7918343434 -0.0318663889 C3 0.0995224000 2 N0_0 N 0.2612843037 0.6153168357 0.0940818799 N -0.5066723000 2 C9_0 C 0.2688494948 0.8123725806 0.0565006476 C3 -0.4854364000 2 C1_0 C -0.0575341401 0.8158325238 -0.0886863155 C4 -0.1639421000 3 C10_0 C 0.1853289710 0.8634195210 0.0056768747 C3 -0.1193350000 2 C2_0 C 0.2134360061 0.6135950160 0.1489180269 C3 0.4659746000 2 H0_0 H 0.3564158939 0.5403151781 0.0804106451 H 0.3325750000 0 C0_0 C 0.4316970996 0.8723909380 0.0984537275 C2 0.5043514000 1 H1_0 H 0.0793718629 0.7626587348 -0.1172917719 H 0.0677642000 0 H2_0 H -0.0031498829 0.9033859198 -0.0982089330 H 0.0677642000 0 H3_0 H -0.3295128832 0.8010404280 -0.0953310077 H 0.0677642000 0 H8_0 H 0.2349195462 0.9508881542 -0.0027512198 H 0.1201610000 0 C3_0 C 0.3212672752 0.5194254196 0.1804502606 C3 -0.3694294000 2 C7_0 C 0.0519027756 0.7013257890 0.1764407928 C3 -0.1393062000 2 N2_0 N 0.5694940006 0.9254389842 0.1318529244 N -0.4826460000 1 N1_0 N 0.4819033820 0.4244939328 0.1570128149 N 0.6580224000 2 C4_0 C 0.2744914663 0.5173400577 0.2367309249 C3 -0.0094750000 2 C6_0 C 0.0027217005 0.6965279843 0.2316249116 C3 -0.1201610000 2 H7_0 H -0.0407115746 0.7729675784 0.1537102307 H 0.1201610000 0 O0_0 O 0.5267739513 0.4213184699 0.1061715207 O1 -0.3770620000 2 O1_0 O 0.5770111231 0.3458290253 0.1864102559 O1 -0.3770620000 2 C5_0 C 0.1164411489 0.6048034253 0.2622810760 C3 -0.1201610000 2 H4_0 H 0.3682203881 0.4461693467 0.2596525992 H 0.1201610000 0 H6_0 H -0.1286467110 0.7647758215 0.2514892532 H 0.1201610000 0 H5_0 H 0.0816050001 0.6017572969 0.3057344952 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_915 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.4191938957 _cell_length_b 8.9661008881 _cell_length_c 42.2019749379 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.6137993578 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5836626716 0.1777059216 0.4811591736 S2 -0.0456008000 3 C8_0 C 0.5935007858 0.3635544825 0.4715872901 C3 0.4517458000 2 C11_0 C 0.5223488124 0.1282299713 0.4388182392 C3 0.0995224000 2 N0_0 N 0.6293970207 0.4801504759 0.4937187877 N -0.5066723000 2 C9_0 C 0.5531445567 0.3835293899 0.4363400742 C3 -0.4854364000 2 C1_0 C 0.4880319585 -0.0284355793 0.4292380402 C4 -0.1639421000 3 C10_0 C 0.5122188671 0.2493589432 0.4182344454 C3 -0.1193350000 2 C2_0 C 0.6691621680 0.4870397736 0.5283127546 C3 0.4659746000 2 H0_0 H 0.6228998355 0.5857704516 0.4831505577 H 0.3325750000 0 C0_0 C 0.5514430622 0.5233779488 0.4210562272 C2 0.5043514000 1 H1_0 H 0.4320655083 -0.0306805144 0.4029880643 H 0.0677642000 0 H2_0 H 0.4477947233 -0.0757892491 0.4455078765 H 0.0677642000 0 H3_0 H 0.5548666662 -0.1023815105 0.4309193672 H 0.0677642000 0 H8_0 H 0.4739979860 0.2467088534 0.3907963854 H 0.1201610000 0 C3_0 C 0.6935714239 0.6286647373 0.5452223201 C3 -0.3694294000 2 C7_0 C 0.6883846329 0.3589655061 0.5491497290 C3 -0.1393062000 2 N2_0 N 0.5517046963 0.6404146141 0.4087731893 N -0.4826460000 1 N1_0 N 0.6765566411 0.7680173602 0.5273153561 N 0.6580224000 2 C4_0 C 0.7343498465 0.6368359031 0.5807380015 C3 -0.0094750000 2 C6_0 C 0.7276438609 0.3701217487 0.5840842900 C3 -0.1201610000 2 H7_0 H 0.6737982775 0.2486238044 0.5377645585 H 0.1201610000 0 O0_0 O 0.6374218381 0.7674432396 0.4952086416 O1 -0.3770620000 2 O1_0 O 0.6996531790 0.8869897099 0.5434490568 O1 -0.3770620000 2 C5_0 C 0.7509722508 0.5092715474 0.6002791337 C3 -0.1201610000 2 H4_0 H 0.7521005298 0.7470757057 0.5919897116 H 0.1201610000 0 H6_0 H 0.7402721968 0.2679328444 0.5989862296 H 0.1201610000 0 H5_0 H 0.7807868651 0.5168656691 0.6277948817 H 0.1201610000 0 H2_1 H 0.4910904388 0.0376556111 0.3528981181 H 0.0677642000 0 C1_1 C 0.4587745143 0.0353343051 0.3251207965 C4 -0.1639421000 3 C11_1 C 0.4329699626 -0.1216412963 0.3136798075 C3 0.0995224000 2 H1_1 H 0.3886602651 0.1082404620 0.3167058844 H 0.0677642000 0 H3_1 H 0.5178498793 0.0835233635 0.3155439511 H 0.0677642000 0 S0_1 S 0.4040711136 -0.1719672868 0.2715452243 S2 -0.0456008000 3 C10_1 C 0.4274891255 -0.2426438616 0.3327011838 C3 -0.1193350000 2 C8_1 C 0.3860933142 -0.3577095320 0.2793588687 C3 0.4517458000 2 C9_1 C 0.3999244297 -0.3772707411 0.3136134766 C3 -0.4854364000 2 H8_1 H 0.4453458889 -0.2389098716 0.3599050941 H 0.1201610000 0 N0_1 N 0.3686072027 -0.4753303308 0.2572007821 N -0.5066723000 2 C0_1 C 0.3882010470 -0.5156833657 0.3276028558 C2 0.5043514000 1 C2_1 C 0.3523421565 -0.4819514995 0.2233456849 C3 0.4659746000 2 H0_1 H 0.3750250629 -0.5812912912 0.2675675881 H 0.3325750000 0 N2_1 N 0.3775882261 -0.6302138402 0.3393801772 N -0.4826460000 1 C3_1 C 0.3518821735 -0.6231059056 0.2071603514 C3 -0.3694294000 2 C7_1 C 0.3347295182 -0.3538032071 0.2025815635 C3 -0.1393062000 2 N1_1 N 0.3644125714 -0.7625441557 0.2247765726 N 0.6580224000 2 C4_1 C 0.3382268920 -0.6301263816 0.1725850160 C3 -0.0094750000 2 C6_1 C 0.3212310282 -0.3637994439 0.1686267861 C3 -0.1201610000 2 H7_1 H 0.3286952296 -0.2448243282 0.2130680974 H 0.1201610000 0 O0_1 O 0.3595319894 -0.8815202509 0.2090380970 O1 -0.3770620000 2 O1_1 O 0.3799563146 -0.7624919912 0.2562672124 O1 -0.3770620000 2 C5_1 C 0.3240870075 -0.5021559609 0.1533197022 C3 -0.1201610000 2 H4_1 H 0.3395077805 -0.7399157982 0.1618119807 H 0.1201610000 0 H6_1 H 0.3067909754 -0.2617629817 0.1537404201 H 0.1201610000 0 H5_1 H 0.3156901603 -0.5078971018 0.1267142623 H 0.1201610000 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 8.0269816690 _cell_length_b 12.3046548756 _cell_length_c 13.4306728323 _cell_angle_alpha 110.0304301067 _cell_angle_beta 97.3317625577 _cell_angle_gamma 75.1547542343 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5798829344 0.3882922377 0.1442719805 S2 -0.0456008000 3 C8_0 C 0.4894661408 0.4682875674 0.2654965792 C3 0.4517458000 2 C11_0 C 0.5639443851 0.2534467249 0.1520119603 C3 0.0995224000 2 N0_0 N 0.4586815574 0.5888611212 0.3140364135 N -0.5066723000 2 C9_0 C 0.4488688158 0.3908232199 0.3101837348 C3 -0.4854364000 2 C1_0 C 0.6203809280 0.1417202064 0.0625700054 C4 -0.1639421000 3 C10_0 C 0.4932782477 0.2693706353 0.2449232376 C3 -0.1193350000 2 C2_0 C 0.4821857560 0.6784859357 0.2827258659 C3 0.4659746000 2 H0_0 H 0.4109095679 0.6213153045 0.3894046543 H 0.3325750000 0 C0_0 C 0.3664836599 0.4297921580 0.4068835732 C2 0.5043514000 1 H1_0 H 0.5125832462 0.1213949818 0.0053998089 H 0.0677642000 0 H2_0 H 0.6709918280 0.0666685917 0.0926260406 H 0.0677642000 0 H3_0 H 0.7224360438 0.1481703740 0.0191219578 H 0.0677642000 0 H8_0 H 0.4721260566 0.1971967011 0.2674678501 H 0.1201610000 0 C3_0 C 0.4321423652 0.8000934037 0.3492411342 C3 -0.3694294000 2 C7_0 C 0.5556230472 0.6585891232 0.1860096485 C3 -0.1393062000 2 N2_0 N 0.2942759768 0.4618156767 0.4859312196 N -0.4826460000 1 N1_0 N 0.3580119540 0.8336862860 0.4498675130 N 0.6580224000 2 C4_0 C 0.4569052279 0.8931375891 0.3184965920 C3 -0.0094750000 2 C6_0 C 0.5805920271 0.7512496349 0.1582053250 C3 -0.1201610000 2 H7_0 H 0.5974901695 0.5690024859 0.1318254745 H 0.1201610000 0 O0_0 O 0.3439952367 0.7536045973 0.4856991694 O1 -0.3770620000 2 O1_0 O 0.3090292129 0.9413687866 0.5013602416 O1 -0.3770620000 2 C5_0 C 0.5312721734 0.8696259570 0.2241475361 C3 -0.1201610000 2 H4_0 H 0.4198332013 0.9830200716 0.3730201984 H 0.1201610000 0 H6_0 H 0.6431610282 0.7306833628 0.0846094671 H 0.1201610000 0 H5_0 H 0.5561425194 0.9410755283 0.2020633709 H 0.1201610000 0 O0_1 O 0.1756187175 0.4562323066 0.0409933090 O1 -0.3770620000 2 N1_1 N 0.1410136191 0.5653794227 0.0968609702 N 0.6580224000 2 O1_1 O 0.1804852104 0.6413866211 0.0684762867 O1 -0.3770620000 2 C3_1 C 0.0564451728 0.6009142239 0.1947617769 C3 -0.3694294000 2 C2_1 C 0.0137526324 0.5176195968 0.2347971765 C3 0.4659746000 2 C4_1 C 0.0182991982 0.7231286760 0.2515542942 C3 -0.0094750000 2 N0_1 N 0.0513153436 0.3987953039 0.1781606745 N -0.5066723000 2 C7_1 C -0.0667642298 0.5644718305 0.3329141523 C3 -0.1393062000 2 C5_1 C -0.0594274135 0.7658065619 0.3477830333 C3 -0.1201610000 2 H4_1 H 0.0501141306 0.7819821470 0.2159446098 H 0.1201610000 0 C8_1 C 0.0382872676 0.3008226647 0.2003480748 C3 0.4517458000 2 H0_1 H 0.1038273321 0.3835987699 0.1066215880 H 0.3325750000 0 C6_1 C -0.1016075792 0.6851479593 0.3877230112 C3 -0.1201610000 2 H7_1 H -0.1061290467 0.5071167570 0.3671529846 H 0.1201610000 0 H5_1 H -0.0905394887 0.8607264986 0.3908470342 H 0.1201610000 0 S0_1 S -0.0181070000 0.2950018318 0.3180445890 S2 -0.0456008000 3 C9_1 C 0.0774055063 0.1857657565 0.1265619361 C3 -0.4854364000 2 H6_1 H -0.1652590370 0.7164129699 0.4627335111 H 0.1201610000 0 C11_1 C 0.0109064233 0.1411215265 0.2703919680 C3 0.0995224000 2 C0_1 C 0.1248818652 0.1622530472 0.0227479503 C2 0.5043514000 1 C10_1 C 0.0620252784 0.0964618401 0.1681277745 C3 -0.1193350000 2 C1_1 C -0.0229443315 0.0757141121 0.3380633783 C4 -0.1639421000 3 N2_1 N 0.1646202955 0.1404137195 -0.0642420031 N -0.4826460000 1 H8_1 H 0.0846157127 0.0024334466 0.1224758383 H 0.1201610000 0 H1_1 H -0.1391264359 0.1225918078 0.3835317640 H 0.0677642000 0 H2_1 H 0.0851916961 0.0616438246 0.3949826246 H 0.0677642000 0 H3_1 H -0.0420726340 -0.0116571832 0.2867837437 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_917 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3852104617 _cell_length_b 3.8430975172 _cell_length_c 41.3491712693 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.3880084123 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2527887847 0.1466151943 0.3380500772 S2 -0.0456008000 3 C8_0 C 0.0439875330 -0.0018523430 0.3481274888 C3 0.4517458000 2 C11_0 C 0.2034807917 0.0385740909 0.2974303022 C3 0.0995224000 2 N0_0 N -0.0203403309 0.0371538277 0.3781109664 N -0.5066723000 2 C9_0 C -0.0589866151 -0.1329035724 0.3207499300 C3 -0.4854364000 2 C1_0 C 0.3388305489 0.0989050900 0.2734633264 C4 -0.1639421000 3 C10_0 C 0.0336096847 -0.1048786504 0.2920231495 C3 -0.1193350000 2 C2_0 C 0.0773594587 0.0411805412 0.4080860388 C3 0.4659746000 2 H0_0 H -0.1553879679 0.1017302799 0.3790802136 H 0.3325750000 0 C0_0 C -0.2306353004 -0.2894042364 0.3222063626 C2 0.5043514000 1 H1_0 H 0.3611119078 0.3776553406 0.2695973600 H 0.0677642000 0 H2_0 H 0.2909389459 -0.0199023381 0.2500635004 H 0.0677642000 0 H3_0 H 0.4712433500 -0.0142755912 0.2819203825 H 0.0677642000 0 H8_0 H -0.0230556853 -0.1969095456 0.2683423631 H 0.1201610000 0 C3_0 C -0.0000807507 0.1741240948 0.4360155280 C3 -0.3694294000 2 C7_0 C 0.2567305689 -0.0892629484 0.4128298493 C3 -0.1393062000 2 N2_0 N -0.3712345842 -0.4275281000 0.3234205562 N -0.4826460000 1 N1_0 N -0.1801959963 0.3178640263 0.4342421345 N 0.6580224000 2 C4_0 C 0.1007778135 0.1751951970 0.4665499572 C3 -0.0094750000 2 C6_0 C 0.3532259395 -0.0892818224 0.4431851678 C3 -0.1201610000 2 H7_0 H 0.3187577550 -0.2008482781 0.3923279706 H 0.1201610000 0 O0_0 O -0.2834922616 0.2879440772 0.4082159040 O1 -0.3770620000 2 O1_0 O -0.2307040152 0.4722135454 0.4584180329 O1 -0.3770620000 2 C5_0 C 0.2754898495 0.0446922014 0.4703203718 C3 -0.1201610000 2 H4_0 H 0.0372302658 0.2790957489 0.4871163930 H 0.1201610000 0 H6_0 H 0.4892654184 -0.2022942166 0.4457865787 H 0.1201610000 0 H5_0 H 0.3495264361 0.0425897685 0.4943334298 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_918 _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 15.4117009543 _cell_length_b 5.4855596173 _cell_length_c 14.4056322089 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.0253097018 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1817707874 0.8186669338 0.1769595214 S2 -0.0456008000 3 C8_0 C -0.2918068837 0.7894515896 0.1920110465 C3 0.4517458000 2 C11_0 C -0.1795316268 0.5647486611 0.1047633089 C3 0.0995224000 2 N0_0 N -0.3418346401 0.9323028197 0.2460508918 N -0.5066723000 2 C9_0 C -0.3254475550 0.5890850055 0.1411491436 C3 -0.4854364000 2 C1_0 C -0.0970445498 0.4834852638 0.0650343421 C4 -0.1639421000 3 C10_0 C -0.2605057886 0.4636903478 0.0924783696 C3 -0.1193350000 2 C2_0 C -0.3217187160 1.1241538928 0.3042283816 C3 0.4659746000 2 H0_0 H -0.4068239961 0.8848288369 0.2488474520 H 0.3325750000 0 C0_0 C -0.4129395867 0.5160051701 0.1417817174 C2 0.5043514000 1 H1_0 H -0.0452276177 0.4602474163 0.1194622782 H 0.0677642000 0 H2_0 H -0.0737392759 0.6159530874 0.0147860779 H 0.0677642000 0 H3_0 H -0.1075342707 0.3078616726 0.0299074744 H 0.0677642000 0 H8_0 H -0.2737651717 0.3026022682 0.0499839419 H 0.1201610000 0 C3_0 C -0.3887348769 1.2396220986 0.3541885712 C3 -0.3694294000 2 C7_0 C -0.2370167740 1.2216541533 0.3172616229 C3 -0.1393062000 2 N2_0 N -0.4857143667 0.4548982583 0.1433024354 N -0.4826460000 1 N1_0 N -0.4774725388 1.1574379471 0.3488048732 N 0.6580224000 2 C4_0 C -0.3701591607 1.4433169348 0.4109710200 C3 -0.0094750000 2 C6_0 C -0.2202144232 1.4238073116 0.3728822936 C3 -0.1201610000 2 H7_0 H -0.1832190240 1.1404721422 0.2824792494 H 0.1201610000 0 O0_0 O -0.4975760215 0.9681228920 0.3016969303 O1 -0.3770620000 2 O1_0 O -0.5330066923 1.2719615097 0.3908671058 O1 -0.3770620000 2 C5_0 C -0.2869013450 1.5366883017 0.4200071034 C3 -0.1201610000 2 H4_0 H -0.4233353141 1.5228240146 0.4473571076 H 0.1201610000 0 H6_0 H -0.1542187308 1.4959246369 0.3792557568 H 0.1201610000 0 H5_0 H -0.2730394519 1.6955194649 0.4635181361 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 19.9093331876 _cell_length_b 4.0076380299 _cell_length_c 15.7596379396 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.7392445376 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3278452018 1.0141999687 -0.1973585590 S2 -0.0456008000 3 C8_0 C -0.2981909908 0.9304542248 -0.3124767780 C3 0.4517458000 2 C11_0 C -0.4061133356 1.2052874531 -0.1972157134 C3 0.0995224000 2 N0_0 N -0.2364069393 0.7649540071 -0.3629750674 N -0.5066723000 2 C9_0 C -0.3474773878 1.0554509271 -0.3497550456 C3 -0.4854364000 2 C1_0 C -0.4598348742 1.3325483377 -0.1101929690 C4 -0.1639421000 3 C10_0 C -0.4084112808 1.2111972719 -0.2829221603 C3 -0.1193350000 2 C2_0 C -0.1821324705 0.6278969764 -0.3397602235 C3 0.4659746000 2 H0_0 H -0.2279854577 0.7219379712 -0.4310296677 H 0.3325750000 0 C0_0 C -0.3377608722 1.0225126495 -0.4424171350 C2 0.5043514000 1 H1_0 H -0.4333558657 1.4705723006 -0.0708334989 H 0.0677642000 0 H2_0 H -0.4908554177 1.1280676768 -0.0669096279 H 0.0677642000 0 H3_0 H -0.4983740092 1.4978147476 -0.1243064838 H 0.0677642000 0 H8_0 H -0.4519186725 1.3275330120 -0.2986273258 H 0.1201610000 0 C3_0 C -0.1243241252 0.4510002188 -0.4068123864 C3 -0.3694294000 2 C7_0 C -0.1795248603 0.6491326421 -0.2516108032 C3 -0.1393062000 2 N2_0 N -0.3299137281 0.9915604842 -0.5193736676 N -0.4826460000 1 N1_0 N -0.1228239353 0.3889114251 -0.4973000283 N 0.6580224000 2 C4_0 C -0.0670260963 0.3192869861 -0.3853332762 C3 -0.0094750000 2 C6_0 C -0.1228685081 0.5150487566 -0.2316074520 C3 -0.1201610000 2 H7_0 H -0.2221473660 0.7741247115 -0.1970978109 H 0.1201610000 0 O0_0 O -0.1704008563 0.5196762573 -0.5227033970 O1 -0.3770620000 2 O1_0 O -0.0750341072 0.2045138211 -0.5491562555 O1 -0.3770620000 2 C5_0 C -0.0656702031 0.3525225847 -0.2987690839 C3 -0.1201610000 2 H4_0 H -0.0243844197 0.1873221827 -0.4380891954 H 0.1201610000 0 H6_0 H -0.1234125252 0.5364539603 -0.1624339227 H 0.1201610000 0 H5_0 H -0.0210978884 0.2485098403 -0.2829305174 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_920 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4017036687 _cell_length_b 8.1493446218 _cell_length_c 10.7120221290 _cell_angle_alpha 81.9287162571 _cell_angle_beta 97.1294689290 _cell_angle_gamma 108.9152229247 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7692531186 0.9549691466 0.3618190817 S2 -0.0456008000 3 C8_0 C 0.7770855450 0.7451999016 0.4070838542 C3 0.4517458000 2 C11_0 C 0.8253419782 0.9542220476 0.2088393911 C3 0.0995224000 2 N0_0 N 0.7389547124 0.6488161060 0.5217750178 N -0.5066723000 2 C9_0 C 0.8242522494 0.6783927184 0.3061490301 C3 -0.4854364000 2 C1_0 C 0.8394269485 1.1083359744 0.1130056786 C4 -0.1639421000 3 C10_0 C 0.8512300666 0.7992551493 0.1947031528 C3 -0.1193350000 2 C2_0 C 0.7012951926 0.6890827377 0.6334222952 C3 0.4659746000 2 H0_0 H 0.7445915924 0.5221813552 0.5302513087 H 0.3325750000 0 C0_0 C 0.8391063153 0.5091309391 0.3156065793 C2 0.5043514000 1 H1_0 H 0.9601056555 1.2222596559 0.1383369123 H 0.0677642000 0 H2_0 H 0.7098509952 1.1483182790 0.1027788712 H 0.0677642000 0 H3_0 H 0.8590829019 1.0759806780 0.0206777993 H 0.0677642000 0 H8_0 H 0.8890237703 0.7701329115 0.1072827052 H 0.1201610000 0 C3_0 C 0.6737675578 0.5608072658 0.7418560036 C3 -0.3694294000 2 C7_0 C 0.6899119169 0.8544218680 0.6502802580 C3 -0.1393062000 2 N2_0 N 0.8504885307 0.3677731359 0.3251670827 N -0.4826460000 1 N1_0 N 0.6829644619 0.3883950235 0.7393513404 N 0.6580224000 2 C4_0 C 0.6367767829 0.6003236620 0.8578600515 C3 -0.0094750000 2 C6_0 C 0.6531161658 0.8904502702 0.7651840560 C3 -0.1201610000 2 H7_0 H 0.7121745881 0.9579449367 0.5723757378 H 0.1201610000 0 O0_0 O 0.7057171547 0.3410393858 0.6361502743 O1 -0.3770620000 2 O1_0 O 0.6672947811 0.2867498438 0.8391721462 O1 -0.3770620000 2 C5_0 C 0.6252593233 0.7628560852 0.8701198609 C3 -0.1201610000 2 H4_0 H 0.6191384673 0.4983533976 0.9367835005 H 0.1201610000 0 H6_0 H 0.6479991074 1.0206313062 0.7735775090 H 0.1201610000 0 H5_0 H 0.5958301845 0.7915530628 0.9604701081 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_921 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 38.3558657621 _cell_length_b 3.8944440187 _cell_length_c 16.1578010589 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.7386105951 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3902905039 0.9406942955 0.1580590540 S2 -0.0456008000 3 C8_0 C 0.4001269640 0.7549359334 0.2480268368 C3 0.4517458000 2 C11_0 C 0.4349494802 0.9887292003 0.1119845106 C3 0.0995224000 2 N0_0 N 0.3761932642 0.6779462041 0.3211258570 N -0.5066723000 2 C9_0 C 0.4369412405 0.7259804288 0.2407907630 C3 -0.4854364000 2 C1_0 C 0.4458784948 1.1415179040 0.0263513186 C4 -0.1639421000 3 C10_0 C 0.4563287587 0.8639989777 0.1636489402 C3 -0.1193350000 2 C2_0 C 0.3408754500 0.5976169199 0.3333736812 C3 0.4659746000 2 H0_0 H 0.3851305058 0.6920741145 0.3773542606 H 0.3325750000 0 C0_0 C 0.4524662680 0.5636018766 0.3027171413 C2 0.5043514000 1 H1_0 H 0.4287324950 1.3558760337 0.0162179384 H 0.0677642000 0 H2_0 H 0.4454723455 0.9519828581 -0.0239400334 H 0.0677642000 0 H3_0 H 0.4731730499 1.2383169147 0.0189620954 H 0.0677642000 0 H8_0 H 0.4851932455 0.8682344015 0.1473573780 H 0.1201610000 0 C3_0 C 0.3197116764 0.5735001372 0.4168935955 C3 -0.3694294000 2 C7_0 C 0.3234662317 0.5298089406 0.2654870754 C3 -0.1393062000 2 N2_0 N 0.4650522902 0.4206459284 0.3534942584 N -0.4826460000 1 N1_0 N 0.3339037647 0.6327712357 0.4914103748 N 0.6580224000 2 C4_0 C 0.2833232195 0.4931756125 0.4290407478 C3 -0.0094750000 2 C6_0 C 0.2878348886 0.4449393210 0.2792817535 C3 -0.1201610000 2 H7_0 H 0.3385555635 0.5337360104 0.2010424920 H 0.1201610000 0 O0_0 O 0.3136515698 0.6252749738 0.5620603956 O1 -0.3770620000 2 O1_0 O 0.3668616254 0.6934402999 0.4840145983 O1 -0.3770620000 2 C5_0 C 0.2671864108 0.4290645926 0.3614203360 C3 -0.1201610000 2 H4_0 H 0.2685761822 0.4847160247 0.4936757334 H 0.1201610000 0 H6_0 H 0.2759781922 0.3873300384 0.2248111862 H 0.1201610000 0 H5_0 H 0.2389679413 0.3666610599 0.3719999982 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 3.8959267877 _cell_length_b 39.9583960717 _cell_length_c 8.2202767740 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.6150875244 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5407855312 0.0874221729 0.1790180864 S2 -0.0456008000 3 C8_0 C -0.4685838423 0.0972454917 -0.0356540930 C3 0.4517458000 2 C11_0 C -0.6926202613 0.0472189581 0.1593418053 C3 0.0995224000 2 N0_0 N -0.3240126179 0.1262542174 -0.1226766054 N -0.5066723000 2 C9_0 C -0.5691124358 0.0702000586 -0.1180167023 C3 -0.4854364000 2 C1_0 C -0.8094795050 0.0236355884 0.3101963503 C4 -0.1639421000 3 C10_0 C -0.6923118962 0.0420091342 -0.0051334047 C3 -0.1193350000 2 C2_0 C -0.2007893542 0.1549692720 -0.0707843079 C3 0.4659746000 2 H0_0 H -0.2809667155 0.1270171721 -0.2549403327 H 0.3325750000 0 C0_0 C -0.5577755418 0.0715401062 -0.2909039812 C2 0.5043514000 1 H1_0 H -1.0359946440 0.0341971631 0.4215343445 H 0.0677642000 0 H2_0 H -0.5840736980 0.0180228006 0.3561575485 H 0.0677642000 0 H3_0 H -0.9021003524 0.0000502051 0.2712333094 H 0.0677642000 0 H8_0 H -0.7786596969 0.0186611016 -0.0463081121 H 0.1201610000 0 C3_0 C -0.0293231785 0.1806452640 -0.1963943180 C3 -0.3694294000 2 C7_0 C -0.2325879608 0.1610692683 0.1034970992 C3 -0.1393062000 2 N2_0 N -0.5545468395 0.0730501595 -0.4338315740 N -0.4826460000 1 N1_0 N 0.0133795306 0.1781735061 -0.3770311562 N 0.6580224000 2 C4_0 C 0.0999271088 0.2101574199 -0.1452271278 C3 -0.0094750000 2 C6_0 C -0.1035937567 0.1903617616 0.1508472673 C3 -0.1201610000 2 H7_0 H -0.3663929744 0.1428521267 0.2050903233 H 0.1201610000 0 O0_0 O -0.1154711640 0.1529365138 -0.4290133847 O1 -0.3770620000 2 O1_0 O 0.1732562460 0.2010965515 -0.4797367856 O1 -0.3770620000 2 C5_0 C 0.0630770715 0.2152387968 0.0263834020 C3 -0.1201610000 2 H4_0 H 0.2306427646 0.2288014997 -0.2448529439 H 0.1201610000 0 H6_0 H -0.1327053674 0.1937794680 0.2867345743 H 0.1201610000 0 H5_0 H 0.1635812087 0.2383990575 0.0624656808 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_923 _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 42.4063727235 _cell_length_b 3.9465342177 _cell_length_c 7.2055488300 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0428389017 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4072055700 1.1989502817 0.1223686702 S2 -0.0456008000 3 C8_0 C 0.3973007372 1.0427089797 -0.1011064424 C3 0.4517458000 2 C11_0 C 0.4466533121 1.0730566282 0.1295366386 C3 0.0995224000 2 N0_0 N 0.3684677750 1.0622224133 -0.2094946677 N -0.5066723000 2 C9_0 C 0.4237938331 0.8892218674 -0.1653677353 C3 -0.4854364000 2 C1_0 C 0.4702054345 1.1446973814 0.2960937017 C4 -0.1639421000 3 C10_0 C 0.4515396080 0.9108092524 -0.0323407862 C3 -0.1193350000 2 C2_0 C 0.3398712331 1.1979332792 -0.1781133574 C3 0.4659746000 2 H0_0 H 0.3672659490 0.9620163842 -0.3434751926 H 0.3325750000 0 C0_0 C 0.4223650904 0.7275954592 -0.3402113984 C2 0.5043514000 1 H1_0 H 0.4718137480 1.4168486605 0.3273581897 H 0.0677642000 0 H2_0 H 0.4937615856 1.0550276580 0.2698721075 H 0.0677642000 0 H3_0 H 0.4636698868 1.0183690894 0.4216859014 H 0.0677642000 0 H8_0 H 0.4742401166 0.8030902886 -0.0572883410 H 0.1201610000 0 C3_0 C 0.3133680223 1.1849782079 -0.3225874961 C3 -0.3694294000 2 C7_0 C 0.3345596413 1.3535375704 -0.0080041972 C3 -0.1393062000 2 N2_0 N 0.4206920456 0.5893194617 -0.4850041301 N -0.4826460000 1 N1_0 N 0.3150104197 1.0238367837 -0.4994977537 N 0.6580224000 2 C4_0 C 0.2838654529 1.3246249902 -0.2939334136 C3 -0.0094750000 2 C6_0 C 0.3053215774 1.4908040876 0.0170529398 C3 -0.1201610000 2 H7_0 H 0.3535942222 1.3673726089 0.1074814505 H 0.1201610000 0 O0_0 O 0.3409764969 0.8936519100 -0.5349491362 O1 -0.3770620000 2 O1_0 O 0.2906733034 1.0102768454 -0.6156960092 O1 -0.3770620000 2 C5_0 C 0.2797215288 1.4778652168 -0.1264325118 C3 -0.1201610000 2 H4_0 H 0.2644309287 1.3092237883 -0.4068654704 H 0.1201610000 0 H6_0 H 0.3024846334 1.6126125067 0.1497860203 H 0.1201610000 0 H5_0 H 0.2567915830 1.5876595429 -0.1074261851 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_924 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.7440179435 _cell_length_b 8.1109293730 _cell_length_c 12.2843306045 _cell_angle_alpha 79.8225245091 _cell_angle_beta 94.8616112579 _cell_angle_gamma 113.1259696207 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7824736659 0.1590759590 0.7201749869 S2 -0.0456008000 3 C8_0 C 0.7396764099 0.3368930897 0.7588588127 C3 0.4517458000 2 C11_0 C 0.7655979086 0.2370178793 0.5798243657 C3 0.0995224000 2 N0_0 N 0.7331359217 0.3685285545 0.8641016995 N -0.5066723000 2 C9_0 C 0.7112726317 0.4522927646 0.6644406021 C3 -0.4854364000 2 C1_0 C 0.7945642603 0.1378722546 0.4948767513 C4 -0.1639421000 3 C10_0 C 0.7272717331 0.3933294665 0.5637580867 C3 -0.1193350000 2 C2_0 C 0.7506506257 0.2736704241 0.9659239434 C3 0.4659746000 2 H0_0 H 0.7171192111 0.4881731699 0.8714853842 H 0.3325750000 0 C0_0 C 0.6710577939 0.6083521136 0.6697001690 C2 0.5043514000 1 H1_0 H 0.7110358732 -0.0095747896 0.5176108497 H 0.0677642000 0 H2_0 H 0.9657882167 0.1662843753 0.4837522652 H 0.0677642000 0 H3_0 H 0.7279591678 0.1809993815 0.4155273393 H 0.0677642000 0 H8_0 H 0.7103855590 0.4651567091 0.4821646516 H 0.1201610000 0 C3_0 C 0.7531221751 0.3475610046 1.0642099129 C3 -0.3694294000 2 C7_0 C 0.7670059296 0.1027440457 0.9810993959 C3 -0.1393062000 2 N2_0 N 0.6375943087 0.7385809502 0.6733103242 N -0.4826460000 1 N1_0 N 0.7407317577 0.5205422959 1.0615848615 N 0.6580224000 2 C4_0 C 0.7712219750 0.2525337458 1.1694386890 C3 -0.0094750000 2 C6_0 C 0.7864255829 0.0121047643 1.0854266283 C3 -0.1201610000 2 H7_0 H 0.7601408659 0.0371814011 0.9101724572 H 0.1201610000 0 O0_0 O 0.7247872492 0.6138474342 0.9692437330 O1 -0.3770620000 2 O1_0 O 0.7476590112 0.5778138951 1.1502143132 O1 -0.3770620000 2 C5_0 C 0.7892757684 0.0867152996 1.1806273727 C3 -0.1201610000 2 H4_0 H 0.7689382426 0.3146906675 1.2405200444 H 0.1201610000 0 H6_0 H 0.7952891152 -0.1207725260 1.0929833829 H 0.1201610000 0 H5_0 H 0.8041104455 0.0140191344 1.2623527622 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_925 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9380850895 _cell_length_b 20.4992350036 _cell_length_c 15.1351911289 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.2190124655 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0489419104 0.6349913017 0.2713877052 S2 -0.0456008000 3 C8_0 C -0.0132030162 0.6410605561 0.1612112428 C3 0.4517458000 2 C11_0 C 0.0263984919 0.5552353253 0.2807741694 C3 0.0995224000 2 N0_0 N -0.0527157843 0.6926506964 0.1051804958 N -0.5066723000 2 C9_0 C 0.0546116798 0.5823176542 0.1329389680 C3 -0.4854364000 2 C1_0 C 0.0303434574 0.5204810224 0.3676343559 C4 -0.1639421000 3 C10_0 C 0.0754865166 0.5342058164 0.2016876917 C3 -0.1193350000 2 C2_0 C -0.1311516597 0.7510062854 0.1181665883 C3 0.4659746000 2 H0_0 H -0.0396761331 0.6851746849 0.0386531137 H 0.3325750000 0 C0_0 C 0.0899185233 0.5735937950 0.0445798482 C2 0.5043514000 1 H1_0 H -0.0957445250 0.5191540322 0.3914297139 H 0.0677642000 0 H2_0 H 0.1194857486 0.5438318137 0.4188341299 H 0.0677642000 0 H3_0 H 0.0720647760 0.4699844423 0.3598360739 H 0.0677642000 0 H8_0 H 0.1238623585 0.4854619532 0.1914924188 H 0.1201610000 0 C3_0 C -0.2043695212 0.7884971866 0.0436694702 C3 -0.3694294000 2 C7_0 C -0.1485531708 0.7763684902 0.2032775889 C3 -0.1393062000 2 N2_0 N 0.1171678683 0.5688441331 -0.0297403404 N -0.4826460000 1 N1_0 N -0.2048214251 0.7662467302 -0.0460981580 N 0.6580224000 2 C4_0 C -0.2896396685 0.8473986427 0.0558896576 C3 -0.0094750000 2 C6_0 C -0.2326562731 0.8345012233 0.2138962851 C3 -0.1201610000 2 H7_0 H -0.0931902080 0.7510360067 0.2624844633 H 0.1201610000 0 O0_0 O -0.2970063883 0.7939327919 -0.1066225845 O1 -0.3770620000 2 O1_0 O -0.1124505966 0.7180565563 -0.0624931145 O1 -0.3770620000 2 C5_0 C -0.3041636818 0.8707232855 0.1404135025 C3 -0.1201610000 2 H4_0 H -0.3457889707 0.8733228039 -0.0028126961 H 0.1201610000 0 H6_0 H -0.2422302130 0.8515722076 0.2813352593 H 0.1201610000 0 H5_0 H -0.3729660557 0.9158844517 0.1492279477 H 0.1201610000 0 N1_1 N 0.2982853345 0.6934245126 0.4124123979 N 0.6580224000 2 O0_1 O 0.2400434166 0.7111070402 0.4818587496 O1 -0.3770620000 2 O1_1 O 0.3518036327 0.6358019713 0.4037529373 O1 -0.3770620000 2 C3_1 C 0.3021614668 0.7389455124 0.3404474105 C3 -0.3694294000 2 C2_1 C 0.3587367211 0.7212404855 0.2567715934 C3 0.4659746000 2 C4_1 C 0.2434191146 0.8023210154 0.3546960321 C3 -0.0094750000 2 N0_1 N 0.4197645464 0.6597633852 0.2445749838 N -0.5066723000 2 C7_1 C 0.3466819217 0.7697089101 0.1901672644 C3 -0.1393062000 2 C5_1 C 0.2367203309 0.8488683183 0.2883427872 C3 -0.1201610000 2 H4_1 H 0.2013469596 0.8135578414 0.4188545687 H 0.1201610000 0 C8_1 C 0.4835247874 0.6307393238 0.1739702262 C3 0.4517458000 2 H0_1 H 0.4194079851 0.6320392195 0.3019790193 H 0.3325750000 0 C6_1 C 0.2874415154 0.8318084312 0.2053721476 C3 -0.1201610000 2 H7_1 H 0.3840615293 0.7590840782 0.1247649422 H 0.1201610000 0 H5_1 H 0.1900462218 0.8975841268 0.3008926612 H 0.1201610000 0 S0_1 S 0.4870400202 0.6619412133 0.0680947577 S2 -0.0456008000 3 C9_1 C 0.5549704334 0.5679240727 0.1784551400 C3 -0.4854364000 2 H6_1 H 0.2816507603 0.8674485951 0.1516588507 H 0.1201610000 0 C11_1 C 0.5852678536 0.5929924032 0.0304098153 C3 0.0995224000 2 C0_1 C 0.5676708226 0.5300650561 0.2565821886 C2 0.5043514000 1 C10_1 C 0.6132025411 0.5477309919 0.0967090098 C3 -0.1193350000 2 C1_1 C 0.6294831062 0.5893148731 -0.0627446995 C4 -0.1639421000 3 N2_1 N 0.5769866601 0.4991329183 0.3220973813 N -0.4826460000 1 H8_1 H 0.6766060784 0.5014498345 0.0880160605 H 0.1201610000 0 H1_1 H 0.5189312192 0.5982399294 -0.1115539991 H 0.0677642000 0 H2_1 H 0.7274285115 0.6250967728 -0.0750554306 H 0.0677642000 0 H3_1 H 0.6784668823 0.5404321252 -0.0743712963 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_926 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.7446376565 _cell_length_b 8.1154986283 _cell_length_c 12.2899567784 _cell_angle_alpha 100.2086788110 _cell_angle_beta 85.1665616849 _cell_angle_gamma 113.0010994542 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7820696467 0.6593988664 0.2796481482 S2 -0.0456008000 3 C8_0 C 0.7394143839 0.8372282296 0.2409870235 C3 0.4517458000 2 C11_0 C 0.7652592438 0.7374317120 0.4199554161 C3 0.0995224000 2 N0_0 N 0.7329662662 0.8688228846 0.1357795449 N -0.5066723000 2 C9_0 C 0.7110962455 0.9527009496 0.3353796993 C3 -0.4854364000 2 C1_0 C 0.7942016175 0.6383062737 0.5048539348 C4 -0.1639421000 3 C10_0 C 0.7270339423 0.8937704585 0.4360215230 C3 -0.1193350000 2 C2_0 C 0.7506019237 0.7739666958 0.0339882548 C3 0.4659746000 2 H0_0 H 0.7170140040 0.9884485247 0.1284082159 H 0.3325750000 0 C0_0 C 0.6710016704 1.1087996835 0.3301474289 C2 0.5043514000 1 H1_0 H 0.7270550921 0.6811228074 0.5840998024 H 0.0677642000 0 H2_0 H 0.9653017277 0.6668244342 0.5162334243 H 0.0677642000 0 H3_0 H 0.7113260969 0.4910596176 0.4819156669 H 0.0677642000 0 H8_0 H 0.7102112804 0.9656744321 0.5175861896 H 0.1201610000 0 C3_0 C 0.7533161291 0.8478372997 -0.0642526817 C3 -0.3694294000 2 C7_0 C 0.7668692194 0.6030595715 0.0188062221 C3 -0.1393062000 2 N2_0 N 0.6376497709 1.2390624320 0.3265581101 N -0.4826460000 1 N1_0 N 0.7408849061 1.0207330700 -0.0616207449 N 0.6580224000 2 C4_0 C 0.7716575106 0.7528431686 -0.1694380812 C3 -0.0094750000 2 C6_0 C 0.7864693286 0.5124247780 -0.0854793228 C3 -0.1201610000 2 H7_0 H 0.7597939678 0.5375169471 0.0896945180 H 0.1201610000 0 O0_0 O 0.7479991856 1.0779789265 -0.1502011110 O1 -0.3770620000 2 O1_0 O 0.7246986017 1.1139837094 0.0306825669 O1 -0.3770620000 2 C5_0 C 0.7896333067 0.5870426581 -0.1806307455 C3 -0.1201610000 2 H4_0 H 0.7696257843 0.8149979271 -0.2404949448 H 0.1201610000 0 H6_0 H 0.7952647014 0.3795716983 -0.0930371046 H 0.1201610000 0 H5_0 H 0.8046405519 0.5143762571 -0.2623243148 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_927 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4699411327 _cell_length_b 12.0060827400 _cell_length_c 13.2205659225 _cell_angle_alpha 91.4545553712 _cell_angle_beta 82.7618632321 _cell_angle_gamma 88.7553532460 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7502320727 0.8318907575 0.5154255165 S2 -0.0456008000 3 C8_0 C 0.6401416177 0.7419000815 0.6008951824 C3 0.4517458000 2 C11_0 C 0.6733120966 0.9495225334 0.5896487443 C3 0.0995224000 2 N0_0 N 0.6485735628 0.6276265870 0.5957428247 N -0.5066723000 2 C9_0 C 0.5472570159 0.8025314730 0.6842446484 C3 -0.4854364000 2 C1_0 C 0.7195331752 1.0631716402 0.5532850612 C4 -0.1639421000 3 C10_0 C 0.5684292830 0.9202204442 0.6769343321 C3 -0.1193350000 2 C2_0 C 0.7184256453 0.5550224543 0.5182452726 C3 0.4659746000 2 H0_0 H 0.6098985861 0.5867926754 0.6626720920 H 0.3325750000 0 C0_0 C 0.4434994494 0.7466416174 0.7628171759 C2 0.5043514000 1 H1_0 H 0.8662963814 1.0747912024 0.5407935052 H 0.0677642000 0 H2_0 H 0.6600901235 1.1254363778 0.6106173351 H 0.0677642000 0 H3_0 H 0.6660577718 1.0795879640 0.4811109211 H 0.0677642000 0 H8_0 H 0.5062595122 0.9805679754 0.7342497196 H 0.1201610000 0 C3_0 C 0.7622587867 0.4419496747 0.5393760215 C3 -0.3694294000 2 C7_0 C 0.7528044959 0.5871689383 0.4157669108 C3 -0.1393062000 2 N2_0 N 0.3567582547 0.6935211968 0.8228578014 N -0.4826460000 1 N1_0 N 0.7375548050 0.4001524827 0.6409809539 N 0.6580224000 2 C4_0 C 0.8403345553 0.3681117449 0.4613742210 C3 -0.0094750000 2 C6_0 C 0.8290623626 0.5127672671 0.3398816457 C3 -0.1201610000 2 H7_0 H 0.7141266432 0.6707231210 0.3949689152 H 0.1201610000 0 O0_0 O 0.6386572047 0.4561694090 0.7098855026 O1 -0.3770620000 2 O1_0 O 0.8145148325 0.3112834362 0.6589801280 O1 -0.3770620000 2 C5_0 C 0.8747595989 0.4027607259 0.3621215495 C3 -0.1201610000 2 H4_0 H 0.8730349432 0.2836460716 0.4820727752 H 0.1201610000 0 H6_0 H 0.8521448073 0.5403748972 0.2615315059 H 0.1201610000 0 H5_0 H 0.9340173824 0.3450918340 0.3017320479 H 0.1201610000 0 H5_1 H 0.9420496606 0.8959705402 0.3091341833 H 0.1201610000 0 C5_1 C 0.9979857334 0.9487206636 0.2478897458 C3 -0.1201610000 2 C4_1 C 1.1229497773 0.9045787219 0.1705120151 C3 -0.0094750000 2 C6_1 C 0.9407874475 1.0605373891 0.2442652576 C3 -0.1201610000 2 C3_1 C 1.1907309871 0.9704561508 0.0887940946 C3 -0.3694294000 2 H4_1 H 1.1712684528 0.8184884487 0.1710258480 H 0.1201610000 0 C7_1 C 1.0082819005 1.1272736939 0.1652107444 C3 -0.1393062000 2 H6_1 H 0.8381896666 1.0955009667 0.3031819422 H 0.1201610000 0 N1_1 N 1.3201488354 0.9180266572 0.0118038949 N 0.6580224000 2 C2_1 C 1.1362028259 1.0851156609 0.0848334802 C3 0.4659746000 2 H7_1 H 0.9527849732 1.2113961602 0.1612332190 H 0.1201610000 0 O0_1 O 1.3887172937 0.8263813544 0.0287768955 O1 -0.3770620000 2 O1_1 O 1.3621020287 0.9668567268 -0.0715719362 O1 -0.3770620000 2 N0_1 N 1.2057898938 1.1492980771 0.0058118972 N -0.5066723000 2 C8_1 C 1.2157165421 1.2626661321 -0.0007203507 C3 0.4517458000 2 H0_1 H 1.2813688432 1.1020299271 -0.0513630521 H 0.3325750000 0 S0_1 S 1.1609940585 1.3596773350 0.0976781241 S2 -0.0456008000 3 C9_1 C 1.2892084121 1.3160337359 -0.0891264474 C3 -0.4854364000 2 C11_1 C 1.2324345622 1.4709610323 0.0222576046 C3 0.0995224000 2 C0_1 C 1.3500083591 1.2570977770 -0.1810470439 C2 0.5043514000 1 C10_1 C 1.2985280819 1.4340873343 -0.0742747914 C3 -0.1193350000 2 C1_1 C 1.2123601463 1.5872996933 0.0643745571 C4 -0.1639421000 3 N2_1 N 1.3977722252 1.2072670140 -0.2574365541 N -0.4826460000 1 H8_1 H 1.3522854436 1.4902017558 -0.1332328145 H 0.1201610000 0 H1_1 H 1.0691986992 1.6123791616 0.0832081941 H 0.0677642000 0 H2_1 H 1.2768355408 1.5976011653 0.1340811844 H 0.0677642000 0 H3_1 H 1.2743520231 1.6437577429 0.0070940475 H 0.0677642000 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 13.8989525879 _cell_length_b 8.9260697041 _cell_length_c 39.6460815673 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.2246896445 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1340750562 0.2373849218 -0.0308161525 S2 -0.0456008000 3 C8_0 C -0.0143034086 0.3039473277 -0.0222400970 C3 0.4517458000 2 C11_0 C -0.1663144066 0.3306417056 -0.0702808982 C3 0.0995224000 2 N0_0 N 0.0596627238 0.2752116410 0.0064216332 N -0.5066723000 2 C9_0 C -0.0007262771 0.3972610882 -0.0493144995 C3 -0.4854364000 2 C1_0 C -0.2677107965 0.3144384694 -0.0926583811 C4 -0.1639421000 3 C10_0 C -0.0880817060 0.4108263701 -0.0763738520 C3 -0.1193350000 2 C2_0 C 0.0613345621 0.1931433227 0.0357547278 C3 0.4659746000 2 H0_0 H 0.1270844366 0.3272684830 0.0075932531 H 0.3325750000 0 C0_0 C 0.0892897759 0.4706915590 -0.0486840353 C2 0.5043514000 1 H1_0 H -0.2809519963 0.4024619894 -0.1125001817 H 0.0677642000 0 H2_0 H -0.3246197017 0.3232854226 -0.0776377282 H 0.0677642000 0 H3_0 H -0.2773188722 0.2045324814 -0.1055421158 H 0.0677642000 0 H8_0 H -0.0916014130 0.4784723642 -0.0994679120 H 0.1201610000 0 C3_0 C 0.1460682472 0.1990392513 0.0642995544 C3 -0.3694294000 2 C7_0 C -0.0177145238 0.1006736271 0.0399641591 C3 -0.1393062000 2 N2_0 N 0.1645933080 0.5317608037 -0.0476194829 N -0.4826460000 1 N1_0 N 0.2327012646 0.2852133034 0.0634036802 N 0.6580224000 2 C4_0 C 0.1472744992 0.1207125066 0.0951074447 C3 -0.0094750000 2 C6_0 C -0.0141598549 0.0216287280 0.0703039452 C3 -0.1201610000 2 H7_0 H -0.0827757886 0.0882647043 0.0188907028 H 0.1201610000 0 O0_0 O 0.2390783133 0.3501072683 0.0355836422 O1 -0.3770620000 2 O1_0 O 0.3005443465 0.2946178696 0.0900739981 O1 -0.3770620000 2 C5_0 C 0.0680138511 0.0329794145 0.0983933067 C3 -0.1201610000 2 H4_0 H 0.2117929153 0.1330303230 0.1163569095 H 0.1201610000 0 H6_0 H -0.0763597495 -0.0501408086 0.0720813123 H 0.1201610000 0 H5_0 H 0.0694606023 -0.0261228522 0.1225580132 H 0.1201610000 0 H8_1 H -0.2045692689 0.2289536848 -0.1573825131 H 0.1201610000 0 C10_1 C -0.2534980861 0.2259141608 -0.1830657362 C3 -0.1193350000 2 C9_1 C -0.2785127768 0.0910368430 -0.2023206677 C3 -0.4854364000 2 C11_1 C -0.2965811264 0.3506720497 -0.2001068998 C3 0.0995224000 2 C0_1 C -0.2447709636 -0.0508263306 -0.1894985232 C2 0.5043514000 1 C8_1 C -0.3421512272 0.1148326517 -0.2348159161 C3 0.4517458000 2 S0_1 S -0.3681724341 0.3037360229 -0.2406405872 S2 -0.0456008000 3 C1_1 C -0.2897279403 0.5087861274 -0.1880393346 C4 -0.1639421000 3 N2_1 N -0.2164966633 -0.1676969299 -0.1779290440 N -0.4826460000 1 N0_1 N -0.3801978320 -0.0006800155 -0.2566942142 N -0.5066723000 2 H1_1 H -0.2784259109 0.5867501286 -0.2080974317 H 0.0677642000 0 H2_1 H -0.3578848631 0.5444658218 -0.1806926287 H 0.0677642000 0 H3_1 H -0.2277047515 0.5224462299 -0.1655525299 H 0.0677642000 0 C2_1 C -0.4382723630 -0.0028985034 -0.2896690211 C3 0.4659746000 2 H0_1 H -0.3659892740 -0.1084017364 -0.2470475050 H 0.3325750000 0 C3_1 C -0.4731431052 -0.1427902556 -0.3058620103 C3 -0.3694294000 2 C7_1 C -0.4649831447 0.1281780409 -0.3095664483 C3 -0.1393062000 2 N1_1 N -0.4465250892 -0.2849796726 -0.2893912142 N 0.6580224000 2 C4_1 C -0.5342269436 -0.1460298601 -0.3394436319 C3 -0.0094750000 2 C6_1 C -0.5241280959 0.1220945062 -0.3427339169 C3 -0.1201610000 2 H7_1 H -0.4359521297 0.2361968720 -0.2994183714 H 0.1201610000 0 O0_1 O -0.3961075213 -0.2883203861 -0.2583820908 O1 -0.3770620000 2 O1_1 O -0.4723442470 -0.4026356664 -0.3058799459 O1 -0.3770620000 2 C5_1 C -0.5606834347 -0.0150880625 -0.3577930149 C3 -0.1201610000 2 H4_1 H -0.5603924814 -0.2539994781 -0.3505482567 H 0.1201610000 0 H6_1 H -0.5413101374 0.2262618312 -0.3572125717 H 0.1201610000 0 H5_1 H -0.6085971535 -0.0196130469 -0.3836719840 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_929 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.0818943592 _cell_length_b 13.7072169005 _cell_length_c 12.2934385910 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.7249630854 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8226375473 0.7939485655 0.0855468730 S2 -0.0456008000 3 C8_0 C -0.7966604001 0.8969625125 0.0069590841 C3 0.4517458000 2 C11_0 C -0.9150194919 0.7253106833 -0.0232476953 C3 0.0995224000 2 N0_0 N -0.7288980772 0.9861878423 0.0406386472 N -0.5066723000 2 C9_0 C -0.8594578388 0.8777146572 -0.1010681641 C3 -0.4854364000 2 C1_0 C -0.9745982745 0.6226892411 -0.0052604434 C4 -0.1639421000 3 C10_0 C -0.9253092442 0.7798020978 -0.1165257078 C3 -0.1193350000 2 C2_0 C -0.6684697097 1.0200651419 0.1413513800 C3 0.4659746000 2 H0_0 H -0.7295680986 1.0414390205 -0.0171287789 H 0.3325750000 0 C0_0 C -0.8616639816 0.9505374557 -0.1820523981 C2 0.5043514000 1 H1_0 H -0.8602245190 0.5788154638 0.0335372079 H 0.0677642000 0 H2_0 H -1.0189885206 0.5894463106 -0.0835232448 H 0.0677642000 0 H3_0 H -1.0945158244 0.6193774040 0.0482990034 H 0.0677642000 0 H8_0 H -0.9808600343 0.7514505571 -0.1943081145 H 0.1201610000 0 C3_0 C -0.6273920905 1.1217337630 0.1569519050 C3 -0.3694294000 2 C7_0 C -0.6450818207 0.9595770531 0.2339685830 C3 -0.1393062000 2 N2_0 N -0.8646311528 1.0135720261 -0.2464828856 N -0.4826460000 1 N1_0 N -0.6268557366 1.1900196053 0.0685129944 N 0.6580224000 2 C4_0 C -0.5839258602 1.1591832367 0.2615748987 C3 -0.0094750000 2 C6_0 C -0.5963703249 0.9975321912 0.3356498973 C3 -0.1201610000 2 H7_0 H -0.6639643705 0.8812186717 0.2263128259 H 0.1201610000 0 O0_0 O -0.6714377468 1.1612786719 -0.0274145794 O1 -0.3770620000 2 O1_0 O -0.5805217885 1.2762367108 0.0875959570 O1 -0.3770620000 2 C5_0 C -0.5704552831 1.0982375345 0.3510086975 C3 -0.1201610000 2 H4_0 H -0.5627187909 1.2374150605 0.2700476223 H 0.1201610000 0 H6_0 H -0.5787614150 0.9472207936 0.4039258630 H 0.1201610000 0 H5_0 H -0.5406581853 1.1292638102 0.4315437491 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_930 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.1970514035 _cell_length_b 7.1044201981 _cell_length_c 21.0554166655 _cell_angle_alpha 90.0000000000 _cell_angle_beta 135.8716171151 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0543041092 0.1621672085 0.5628177563 S2 -0.0456008000 3 C8_0 C -0.1238068825 0.1994596694 0.4467787028 C3 0.4517458000 2 C11_0 C -0.1323498657 0.1174455863 0.5560883162 C3 0.0995224000 2 N0_0 N -0.1067248353 0.2392327286 0.3980353465 N -0.5066723000 2 C9_0 C -0.2051870140 0.1794854067 0.4049420419 C3 -0.4854364000 2 C1_0 C -0.1119361421 0.0732212445 0.6397254545 C4 -0.1639421000 3 C10_0 C -0.2085918993 0.1300650408 0.4678798205 C3 -0.1193350000 2 C2_0 C -0.0344436778 0.2767516679 0.4237502485 C3 0.4659746000 2 H0_0 H -0.1568318991 0.2422514001 0.3276028249 H 0.3325750000 0 C0_0 C -0.2749469423 0.2142899118 0.3114272133 C2 0.5043514000 1 H1_0 H -0.0680993851 -0.0444850401 0.6781770961 H 0.0677642000 0 H2_0 H -0.1684351874 0.0319066597 0.6203971544 H 0.0677642000 0 H3_0 H -0.0851410283 0.1950199084 0.6858840109 H 0.0677642000 0 H8_0 H -0.2664053572 0.1034423015 0.4470003531 H 0.1201610000 0 C3_0 C -0.0358395684 0.3202096892 0.3560436217 C3 -0.3694294000 2 C7_0 C 0.0438137735 0.2756978563 0.5155238526 C3 -0.1393062000 2 N2_0 N -0.3324237920 0.2483133713 0.2340459399 N -0.4826460000 1 N1_0 N -0.1109972307 0.3284440137 0.2605578178 N 0.6580224000 2 C4_0 C 0.0380560606 0.3561085325 0.3813337489 C3 -0.0094750000 2 C6_0 C 0.1159111174 0.3090847639 0.5388082783 C3 -0.1201610000 2 H7_0 H 0.0497851733 0.2468784439 0.5707546679 H 0.1201610000 0 O0_0 O -0.1784143672 0.2781049415 0.2328623430 O1 -0.3770620000 2 O1_0 O -0.1090324418 0.3841200528 0.2058416837 O1 -0.3770620000 2 C5_0 C 0.1136395324 0.3479827326 0.4716525187 C3 -0.1201610000 2 H4_0 H 0.0342436636 0.3884496711 0.3279724720 H 0.1201610000 0 H6_0 H 0.1748724272 0.3027075616 0.6104474817 H 0.1201610000 0 H5_0 H 0.1705928306 0.3716833922 0.4901938410 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_931 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.1430668041 _cell_length_b 10.5050869190 _cell_length_c 16.6231553440 _cell_angle_alpha 87.8365616477 _cell_angle_beta 91.4929725584 _cell_angle_gamma 70.5701804591 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8752584552 0.2853372677 0.1155758024 S2 -0.0456008000 3 C8_0 C 0.8002389640 0.4151100603 0.0426042802 C3 0.4517458000 2 C11_0 C 0.7545047435 0.3869547951 0.1911438661 C3 0.0995224000 2 N0_0 N 0.8395205064 0.4070258786 -0.0376534108 N -0.5066723000 2 C9_0 C 0.6851632896 0.5349545469 0.0770568624 C3 -0.4854364000 2 C1_0 C 0.7645580882 0.3302038703 0.2751790383 C4 -0.1639421000 3 C10_0 C 0.6609729771 0.5163976250 0.1613523932 C3 -0.1193350000 2 C2_0 C 0.9402948135 0.3003339331 -0.0824394646 C3 0.4659746000 2 H0_0 H 0.7789048625 0.4945463831 -0.0739611772 H 0.3325750000 0 C0_0 C 0.6009992551 0.6585562754 0.0323280064 C2 0.5043514000 1 H1_0 H 0.9094206574 0.3164936294 0.3053071725 H 0.0677642000 0 H2_0 H 0.7426880692 0.2316020964 0.2786804321 H 0.0677642000 0 H3_0 H 0.6490945713 0.4005782791 0.3094106416 H 0.0677642000 0 H8_0 H 0.5766631342 0.5962503506 0.1990839441 H 0.1201610000 0 C3_0 C 0.9561419024 0.3203029858 -0.1674482961 C3 -0.3694294000 2 C7_0 C 1.0366365865 0.1680214456 -0.0490944117 C3 -0.1393062000 2 N2_0 N 0.5304441690 0.7613519162 -0.0049404237 N -0.4826460000 1 N1_0 N 0.8816485138 0.4510896265 -0.2085044945 N 0.6580224000 2 C4_0 C 1.0502679541 0.2108752593 -0.2146970847 C3 -0.0094750000 2 C6_0 C 1.1331699563 0.0623031182 -0.0965065828 C3 -0.1201610000 2 H7_0 H 1.0395560475 0.1479690750 0.0155815109 H 0.1201610000 0 O0_0 O 0.7744040693 0.5506703308 -0.1710548589 O1 -0.3770620000 2 O1_0 O 0.9245881066 0.4647025975 -0.2795581370 O1 -0.3770620000 2 C5_0 C 1.1358364077 0.0821552835 -0.1803900614 C3 -0.1201610000 2 H4_0 H 1.0513522453 0.2307816624 -0.2791960480 H 0.1201610000 0 H6_0 H 1.2100811993 -0.0371295437 -0.0676719825 H 0.1201610000 0 H5_0 H 1.2062468101 -0.0013235441 -0.2183257455 H 0.1201610000 0 C7_1 C 1.3322987816 0.1400505138 0.2722500027 C3 -0.1393062000 2 C2_1 C 1.3241620670 0.0365681458 0.3276745462 C3 0.4659746000 2 C6_1 C 1.3569172407 0.1187281959 0.1909829402 C3 -0.1201610000 2 H7_1 H 1.3145148760 0.2405491637 0.2923490622 H 0.1201610000 0 N0_1 N 1.2976643856 0.0544197817 0.4082354871 N -0.5066723000 2 C3_1 C 1.3453040532 -0.0920547725 0.2951906729 C3 -0.3694294000 2 C5_1 C 1.3737017185 -0.0069298355 0.1599014270 C3 -0.1201610000 2 H6_1 H 1.3623581688 0.2016244469 0.1508375751 H 0.1201610000 0 C8_1 C 1.2761109565 0.1644505158 0.4536156518 C3 0.4517458000 2 H0_1 H 1.2801654975 -0.0298103645 0.4371237744 H 0.3325750000 0 N1_1 N 1.3442471159 -0.2069021035 0.3443236502 N 0.6580224000 2 C4_1 C 1.3677074313 -0.1104300929 0.2121650905 C3 -0.0094750000 2 H5_1 H 1.3931281884 -0.0232748629 0.0958997856 H 0.1201610000 0 S0_1 S 1.3163059689 0.3121883996 0.4239953911 S2 -0.0456008000 3 C9_1 C 1.2187737882 0.1706094452 0.5340658169 C3 -0.4854364000 2 O0_1 O 1.3857891494 -0.3197345014 0.3139888321 O1 -0.3770620000 2 O1_1 O 1.3021610794 -0.1927604339 0.4176106981 O1 -0.3770620000 2 H4_1 H 1.3777142131 -0.2084852502 0.1903510531 H 0.1201610000 0 C11_1 C 1.2540363845 0.3832324776 0.5161271272 C3 0.0995224000 2 C0_1 C 1.1829517828 0.0628175432 0.5765141320 C2 0.5043514000 1 C10_1 C 1.2056519605 0.2959846441 0.5680748893 C3 -0.1193350000 2 C1_1 C 1.2600739676 0.5211544344 0.5303782780 C4 -0.1639421000 3 N2_1 N 1.1575989606 -0.0274445589 0.6128782643 N -0.4826460000 1 H8_1 H 1.1585907657 0.3219983756 0.6287687298 H 0.1201610000 0 H1_1 H 1.2489276111 0.5823839809 0.4744174708 H 0.0677642000 0 H2_1 H 1.3992981361 0.5145543942 0.5628339488 H 0.0677642000 0 H3_1 H 1.1367335719 0.5750162349 0.5676281642 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_932 _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 42.3332989637 _cell_length_b 7.2150390096 _cell_length_c 3.9305880476 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6564940126 0.4942906420 0.6582834160 S2 -0.0456008000 3 C8_0 C -0.6467436650 0.7113781021 0.5051516024 C3 0.4517458000 2 C11_0 C -0.6957862606 0.5170838475 0.5364669742 C3 0.0995224000 2 N0_0 N -0.6179983673 0.7981395752 0.5221898334 N -0.5066723000 2 C9_0 C -0.6732221685 0.7960928787 0.3564252293 C3 -0.4854364000 2 C1_0 C -0.7195138507 0.3690841044 0.6051910445 C4 -0.1639421000 3 C10_0 C -0.7008275157 0.6836226828 0.3794495277 C3 -0.1193350000 2 C2_0 C -0.5894764067 0.7452999009 0.6549410951 C3 0.4659746000 2 H0_0 H -0.6168057938 0.9312558951 0.4223577257 H 0.3325750000 0 C0_0 C -0.6719592610 0.9701344012 0.1956058044 C2 0.5043514000 1 H1_0 H -0.7127689891 0.2369202824 0.4871113818 H 0.0677642000 0 H2_0 H -0.7424079934 0.4132201851 0.5011461251 H 0.0677642000 0 H3_0 H -0.7221792225 0.3434229683 0.8791556994 H 0.0677642000 0 H8_0 H -0.7236576040 0.7255341016 0.2792222496 H 0.1201610000 0 C3_0 C -0.5630523836 0.8698659914 0.6394247582 C3 -0.3694294000 2 C7_0 C -0.5841759046 0.5713252123 0.8101079113 C3 -0.1393062000 2 N2_0 N -0.6705941583 1.1136485137 0.0567624026 N -0.4826460000 1 N1_0 N -0.5647154093 1.0479292809 0.4784497533 N 0.6580224000 2 C4_0 C -0.5336296463 0.8191421936 0.7763503550 C3 -0.0094750000 2 C6_0 C -0.5550153862 0.5244038348 0.9446372303 C3 -0.1201610000 2 H7_0 H -0.6031639755 0.4702165162 0.8260253917 H 0.1201610000 0 O0_0 O -0.5906229641 1.1028693450 0.3509748974 O1 -0.3770620000 2 O1_0 O -0.5404615832 1.1458268943 0.4623232398 O1 -0.3770620000 2 C5_0 C -0.5294898025 0.6486486402 0.9292777730 C3 -0.1201610000 2 H4_0 H -0.5142546508 0.9174645427 0.7591612718 H 0.1201610000 0 H6_0 H -0.5521830554 0.3896427148 1.0663209546 H 0.1201610000 0 H5_0 H -0.5066206751 0.6125340972 1.0370547514 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_933 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.3766853595 _cell_length_b 7.5360798985 _cell_length_c 23.0164641788 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.6863741855 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1691599805 0.1213440319 -0.8163008294 S2 -0.0456008000 3 C8_0 C 0.2888570980 0.1214970851 -0.8470786655 C3 0.4517458000 2 C11_0 C 0.1887190929 0.1693553806 -0.7457139719 C3 0.0995224000 2 N0_0 N 0.3291951102 0.1005190231 -0.9056718656 N -0.5066723000 2 C9_0 C 0.3418106052 0.1594100858 -0.8033628810 C3 -0.4854364000 2 C1_0 C 0.1061366332 0.1862393796 -0.6954468633 C4 -0.1639421000 3 C10_0 C 0.2836121544 0.1849162615 -0.7459852452 C3 -0.1193350000 2 C2_0 C 0.2911680041 0.0534177119 -0.9536153224 C3 0.4659746000 2 H0_0 H 0.3994260869 0.1392936720 -0.9186566721 H 0.3325750000 0 C0_0 C 0.4414166420 0.1771640282 -0.8171146390 C2 0.5043514000 1 H1_0 H 0.0530442753 0.2809041703 -0.7051805554 H 0.0677642000 0 H2_0 H 0.1296354763 0.2359137508 -0.6559684526 H 0.0677642000 0 H3_0 H 0.0696951253 0.0588884598 -0.6839771874 H 0.0677642000 0 H8_0 H 0.3133114840 0.2134546687 -0.7069756777 H 0.1201610000 0 C3_0 C 0.3447152996 0.0781847492 -1.0125725322 C3 -0.3694294000 2 C7_0 C 0.1997077431 -0.0206837822 -0.9483142921 C3 -0.1393062000 2 N2_0 N 0.5239207896 0.1942880629 -0.8303947641 N -0.4826460000 1 N1_0 N 0.4367829279 0.1575387102 -1.0241009524 N 0.6580224000 2 C4_0 C 0.3072880383 0.0297616674 -1.0622915916 C3 -0.0094750000 2 C6_0 C 0.1632640529 -0.0642968029 -0.9978427673 C3 -0.1201610000 2 H7_0 H 0.1573575117 -0.0492887846 -0.9047058562 H 0.1201610000 0 O0_0 O 0.4768057846 0.1911838434 -0.9807263214 O1 -0.3770620000 2 O1_0 O 0.4761707812 0.1935204953 -1.0758092948 O1 -0.3770620000 2 C5_0 C 0.2168215754 -0.0389976879 -1.0551968384 C3 -0.1201610000 2 H4_0 H 0.3520497118 0.0472129457 -1.1058249826 H 0.1201610000 0 H6_0 H 0.0929169877 -0.1234649435 -0.9919755926 H 0.1201610000 0 H5_0 H 0.1874627935 -0.0751592672 -1.0936905391 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_934 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6644316436 _cell_length_b 44.0424881620 _cell_length_c 7.9431124734 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.3378036148 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7787180187 0.5542778660 0.2418495639 S2 -0.0456008000 3 C8_0 C -0.6680031382 0.5550371839 0.4838871069 C3 0.4517458000 2 C11_0 C -0.7028963211 0.5907947688 0.2248758925 C3 0.0995224000 2 N0_0 N -0.6743653463 0.5326196575 0.6005170494 N -0.5066723000 2 C9_0 C -0.5730496878 0.5829483612 0.5491743874 C3 -0.4854364000 2 C1_0 C -0.7571007078 0.6041977328 0.0357254998 C4 -0.1639421000 3 C10_0 C -0.5959540899 0.6030449889 0.3992512646 C3 -0.1193350000 2 C2_0 C -0.7339299737 0.5029643900 0.5658995471 C3 0.4659746000 2 H0_0 H -0.6362595279 0.5384991191 0.7386983810 H 0.3325750000 0 C0_0 C -0.4568421017 0.5884626595 0.7419354522 C2 0.5043514000 1 H1_0 H -0.6789857800 0.6255988740 0.0489251106 H 0.0677642000 0 H2_0 H -0.9146091655 0.6087011568 -0.0394491380 H 0.0677642000 0 H3_0 H -0.7183164115 0.5890584590 -0.0523126135 H 0.0677642000 0 H8_0 H -0.5320559187 0.6256150825 0.4216505578 H 0.1201610000 0 C3_0 C -0.7535169818 0.4851914573 0.7078033915 C3 -0.3694294000 2 C7_0 C -0.7776396984 0.4883189198 0.3935968862 C3 -0.1393062000 2 N2_0 N -0.3563144569 0.5916658878 0.9028465733 N -0.4826460000 1 N1_0 N -0.7301694171 0.4979993575 0.8822017054 N 0.6580224000 2 C4_0 C -0.8026676761 0.4542247043 0.6792257450 C3 -0.0094750000 2 C6_0 C -0.8330457511 0.4581053957 0.3654898494 C3 -0.1201610000 2 H7_0 H -0.7628749939 0.5002683842 0.2807745549 H 0.1201610000 0 O0_0 O -0.6663854726 0.5249426206 0.9238224386 O1 -0.3770620000 2 O1_0 O -0.7745770721 0.4826828727 0.9890885558 O1 -0.3770620000 2 C5_0 C -0.8433743346 0.4406753569 0.5089667315 C3 -0.1201610000 2 H4_0 H -0.8059492097 0.4415249473 0.7953182586 H 0.1201610000 0 H6_0 H -0.8636057460 0.4478642179 0.2303073025 H 0.1201610000 0 H5_0 H -0.8805365971 0.4166540647 0.4875025355 H 0.1201610000 0 H4_1 H -0.9216329287 0.6266246995 0.4781534584 H 0.1201610000 0 C4_1 C -1.0048483507 0.6469244875 0.4123622573 C3 -0.0094750000 2 C3_1 C -0.9294142304 0.6749741857 0.4992955606 C3 -0.3694294000 2 C5_1 C -1.1766327043 0.6455419395 0.2488957801 C3 -0.1201610000 2 N1_1 N -0.7546586392 0.6739125191 0.6716405344 N 0.6580224000 2 C2_1 C -1.0269462637 0.7029345222 0.4183391474 C3 0.4659746000 2 C6_1 C -1.2773909147 0.6726723021 0.1717106192 C3 -0.1201610000 2 H5_1 H -1.2326397071 0.6239583792 0.1785400360 H 0.1201610000 0 O0_1 O -0.6716749792 0.6983902023 0.7510482825 O1 -0.3770620000 2 O1_1 O -0.6857457834 0.6487025482 0.7427484813 O1 -0.3770620000 2 N0_1 N -0.9460302627 0.7300012554 0.5004256853 N -0.5066723000 2 C7_1 C -1.2050624813 0.7004907826 0.2539225466 C3 -0.1393062000 2 H6_1 H -1.4140247369 0.6720993954 0.0433517334 H 0.1201610000 0 C8_1 C -1.0013017773 0.7594978518 0.4498235015 C3 0.4517458000 2 H0_1 H -0.8139951991 0.7266561721 0.6177486662 H 0.3325750000 0 H7_1 H -1.2886807786 0.7207261409 0.1884634856 H 0.1201610000 0 S0_1 S -1.2106982961 0.7718971905 0.2618840995 S2 -0.0456008000 3 C9_1 C -0.8862729056 0.7843902194 0.5475478421 C3 -0.4854364000 2 C11_1 C -1.1442696039 0.8098454761 0.3072596763 C3 0.0995224000 2 C0_1 C -0.7118371633 0.7815659293 0.7138742614 C2 0.5043514000 1 C10_1 C -0.9694836076 0.8127230764 0.4630922819 C3 -0.1193350000 2 C1_1 C -1.2748391960 0.8342923484 0.1870883479 C4 -0.1639421000 3 N2_1 N -0.5697104686 0.7793860822 0.8554008028 N -0.4826460000 1 H8_1 H -0.9012793858 0.8344763720 0.5188495242 H 0.1201610000 0 H1_1 H -1.1887647717 0.8547387077 0.1971832694 H 0.0677642000 0 H2_1 H -1.3495667842 0.8272567891 0.0392953869 H 0.0677642000 0 H3_1 H -1.3860576318 0.8404230814 0.2331439555 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_935 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4994576569 _cell_length_b 10.4689121668 _cell_length_c 14.2089909846 _cell_angle_alpha 71.4820573178 _cell_angle_beta 90.4690500260 _cell_angle_gamma 94.2499166512 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6046083335 0.2657024368 0.5087827693 S2 -0.0456008000 3 C8_0 C 0.7648820806 0.1712162068 0.5462427712 C3 0.4517458000 2 C11_0 C 0.7202651679 0.4099562210 0.4433849894 C3 0.0995224000 2 N0_0 N 0.7630743583 0.0392884773 0.6051970420 N -0.5066723000 2 C9_0 C 0.9046093109 0.2509033099 0.5081704401 C3 -0.4854364000 2 C1_0 C 0.6431049659 0.5348770589 0.3874007034 C4 -0.1639421000 3 C10_0 C 0.8766991102 0.3858790257 0.4499162109 C3 -0.1193350000 2 C2_0 C 0.6417090064 -0.0542746333 0.6482192609 C3 0.4659746000 2 H0_0 H 0.8712282781 -0.0018175795 0.6206216066 H 0.3325750000 0 C0_0 C 1.0555114659 0.2023362885 0.5277137782 C2 0.5043514000 1 H1_0 H 0.6462627004 0.5513118629 0.3069689360 H 0.0677642000 0 H2_0 H 0.7014451474 0.6246372388 0.4008234797 H 0.0677642000 0 H3_0 H 0.5184541816 0.5285469560 0.4091796703 H 0.0677642000 0 H8_0 H 0.9713513961 0.4609443786 0.4140438250 H 0.1201610000 0 C3_0 C 0.6735815837 -0.1911713839 0.7013643437 C3 -0.3694294000 2 C7_0 C 0.4820856752 -0.0237743046 0.6431110613 C3 -0.1393062000 2 N2_0 N 1.1813222849 0.1623730248 0.5445673205 N -0.4826460000 1 N1_0 N 0.8303831269 -0.2358020648 0.7125004886 N 0.6580224000 2 C4_0 C 0.5501076563 -0.2888523850 0.7445830354 C3 -0.0094750000 2 C6_0 C 0.3624387475 -0.1210237904 0.6872775698 C3 -0.1201610000 2 H7_0 H 0.4484123539 0.0774661279 0.6042248986 H 0.1201610000 0 O0_0 O 0.8493221623 -0.3586025995 0.7502735769 O1 -0.3770620000 2 O1_0 O 0.9472600360 -0.1494730319 0.6842534961 O1 -0.3770620000 2 C5_0 C 0.3955781582 -0.2545934945 0.7381389069 C3 -0.1201610000 2 H4_0 H 0.5786133430 -0.3919015204 0.7830139913 H 0.1201610000 0 H6_0 H 0.2411107811 -0.0926323420 0.6810678747 H 0.1201610000 0 H5_0 H 0.3006581869 -0.3311472452 0.7711873475 H 0.1201610000 0 H5_1 H 0.8103533806 0.4113328207 0.6989090172 H 0.1201610000 0 C5_1 C 0.8065682554 0.3047180271 0.7424596997 C3 -0.1201610000 2 C4_1 C 0.6640162016 0.2346620197 0.7781911374 C3 -0.0094750000 2 C6_1 C 0.9455473041 0.2371611786 0.7651055114 C3 -0.1201610000 2 C3_1 C 0.6573711309 0.0982786052 0.8373795003 C3 -0.3694294000 2 H4_1 H 0.5534953660 0.2829198810 0.7636605074 H 0.1201610000 0 C7_1 C 0.9422890951 0.1031142899 0.8237992719 C3 -0.1393062000 2 H6_1 H 1.0596195408 0.2901882967 0.7377004998 H 0.1201610000 0 N1_1 N 0.5031077372 0.0349531583 0.8700526457 N 0.6580224000 2 C2_1 C 0.7988673306 0.0287743792 0.8634976640 C3 0.4659746000 2 H7_1 H 1.0537421724 0.0565660603 0.8408696044 H 0.1201610000 0 O0_1 O 0.3848757356 0.0991539766 0.8413572241 O1 -0.3770620000 2 O1_1 O 0.4902802253 -0.0862630806 0.9278358443 O1 -0.3770620000 2 N0_1 N 0.7908370775 -0.1026695754 0.9244830360 N -0.5066723000 2 C8_1 C 0.9051405823 -0.1907297132 0.9612577767 C3 0.4517458000 2 H0_1 H 0.6756344266 -0.1360857145 0.9484792778 H 0.3325750000 0 S0_1 S 1.0999727165 -0.1720867766 0.9220365619 S2 -0.0456008000 3 C9_1 C 0.8762347985 -0.3142738670 1.0373963541 C3 -0.4854364000 2 C11_1 C 1.1425454950 -0.3269529653 1.0053007889 C3 0.0995224000 2 C0_1 C 0.7331629487 -0.3586925324 1.0905399099 C2 0.5043514000 1 C10_1 C 1.0119537702 -0.3901252693 1.0608632676 C3 -0.1193350000 2 C1_1 C 1.3043306015 -0.3740695190 1.0136828441 C4 -0.1639421000 3 N2_1 N 0.6182896311 -0.4008692631 1.1387474058 N -0.4826460000 1 H8_1 H 1.0126473838 -0.4877047772 1.1185059097 H 0.1201610000 0 H1_1 H 1.3588509019 -0.3622909985 0.9414350838 H 0.0677642000 0 H2_1 H 1.3830261186 -0.3186001076 1.0512052371 H 0.0677642000 0 H3_1 H 1.2990145931 -0.4811503045 1.0583368142 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_936 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5151795625 _cell_length_b 20.4654500895 _cell_length_c 7.4322383902 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.3985545370 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3259034278 0.0782302254 -0.8511706317 S2 -0.0456008000 3 C8_0 C -0.1425233974 0.0911161723 -1.0500594328 C3 0.4517458000 2 C11_0 C -0.3316550945 -0.0044117244 -0.9031546925 C3 0.0995224000 2 N0_0 N -0.0474366246 0.1472664096 -1.0951954368 N -0.5066723000 2 C9_0 C -0.0902268421 0.0328127367 -1.1536347802 C3 -0.4854364000 2 C1_0 C -0.4665068778 -0.0474265184 -0.7721892478 C4 -0.1639421000 3 C10_0 C -0.1988922669 -0.0209292260 -1.0678491157 C3 -0.1193350000 2 C2_0 C -0.0934501284 0.2115118584 -1.0603187542 C3 0.4659746000 2 H0_0 H 0.0800934077 0.1423493971 -1.1764686331 H 0.3325750000 0 C0_0 C 0.0563263026 0.0307062537 -1.3227763605 C2 0.5043514000 1 H1_0 H -0.5906839842 -0.0236821719 -0.7232534387 H 0.0677642000 0 H2_0 H -0.4391047268 -0.0601935530 -0.6427900592 H 0.0677642000 0 H3_0 H -0.4713412194 -0.0928520385 -0.8484382182 H 0.0677642000 0 H8_0 H -0.1801699108 -0.0700128887 -1.1279637444 H 0.1201610000 0 C3_0 C 0.0318256748 0.2621299330 -1.1196544278 C3 -0.3694294000 2 C7_0 C -0.2633208541 0.2314515720 -0.9703485495 C3 -0.1393062000 2 N2_0 N 0.1788228957 0.0320408943 -1.4627979636 N -0.4826460000 1 N1_0 N 0.2080635899 0.2490603466 -1.2226571251 N 0.6580224000 2 C4_0 C -0.0144231827 0.3281074813 -1.0818615411 C3 -0.0094750000 2 C6_0 C -0.3064454069 0.2967511554 -0.9384970703 C3 -0.1201610000 2 H7_0 H -0.3640908459 0.1952869831 -0.9290587087 H 0.1201610000 0 O0_0 O 0.3094470038 0.2954804280 -1.2747085691 O1 -0.3770620000 2 O1_0 O 0.2568271247 0.1902375168 -1.2597311660 O1 -0.3770620000 2 C5_0 C -0.1817555169 0.3457155229 -0.9921443443 C3 -0.1201610000 2 H4_0 H 0.0859620461 0.3643590096 -1.1231445805 H 0.1201610000 0 H6_0 H -0.4399783722 0.3093665417 -0.8725579620 H 0.1201610000 0 H5_0 H -0.2155041884 0.3970431537 -0.9649317613 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_937 _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 15.0610664936 _cell_length_b 3.8275313463 _cell_length_c 20.5245508147 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1165784476 0.9285778350 0.1865789287 S2 -0.0456008000 3 C8_0 C -0.2237055490 1.0528682907 0.2062624276 C3 0.4517458000 2 C11_0 C -0.1293975849 1.0512403599 0.1055743943 C3 0.0995224000 2 N0_0 N -0.2656262214 0.9961211376 0.2648946837 N -0.5066723000 2 C9_0 C -0.2672250160 1.1883772374 0.1515777261 C3 -0.4854364000 2 C1_0 C -0.0548980773 1.0193011802 0.0581115352 C4 -0.1639421000 3 C10_0 C -0.2127103045 1.1818218860 0.0947379142 C3 -0.1193350000 2 C2_0 C -0.2300220012 0.9392977253 0.3254631762 C3 0.4659746000 2 H0_0 H -0.3337417253 0.9624516077 0.2642177671 H 0.3325750000 0 C0_0 C -0.3538820690 1.3263495069 0.1537537280 C2 0.5043514000 1 H1_0 H -0.0363669300 0.7458598570 0.0495184049 H 0.0677642000 0 H2_0 H 0.0043942617 1.1548710603 0.0763859518 H 0.0677642000 0 H3_0 H -0.0746941143 1.1357392585 0.0114582976 H 0.0677642000 0 H8_0 H -0.2352272090 1.2743494252 0.0475174944 H 0.1201610000 0 C3_0 C -0.2836166077 0.8019257116 0.3770949761 C3 -0.3694294000 2 C7_0 C -0.1403958329 1.0141746555 0.3403687483 C3 -0.1393062000 2 N2_0 N -0.4250359354 1.4495950936 0.1557439748 N -0.4826460000 1 N1_0 N -0.3750931885 0.7093201389 0.3681783627 N 0.6580224000 2 C4_0 C -0.2476456946 0.7466648840 0.4393727213 C3 -0.0094750000 2 C6_0 C -0.1063840508 0.9573212387 0.4020600657 C3 -0.1201610000 2 H7_0 H -0.0974323135 1.1290705102 0.3034804956 H 0.1201610000 0 O0_0 O -0.4143949208 0.7994348602 0.3163983606 O1 -0.3770620000 2 O1_0 O -0.4140497925 0.5411678112 0.4118659191 O1 -0.3770620000 2 C5_0 C -0.1597962004 0.8218212170 0.4522164858 C3 -0.1201610000 2 H4_0 H -0.2921222127 0.6473216789 0.4767060841 H 0.1201610000 0 H6_0 H -0.0374651534 1.0260959617 0.4114407292 H 0.1201610000 0 H5_0 H -0.1326638613 0.7800158836 0.5008046591 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_938 _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 15.4594842135 _cell_length_b 7.4414595448 _cell_length_c 21.4459639712 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4734830480 0.4071463080 0.1244199357 S2 -0.0456008000 3 C8_0 C -0.5824220870 0.3947068983 0.1069666634 C3 0.4517458000 2 C11_0 C -0.4912127137 0.5315844336 0.1917949140 C3 0.0995224000 2 N0_0 N -0.6195639152 0.3130058050 0.0565226135 N -0.5066723000 2 C9_0 C -0.6307855884 0.4822611234 0.1533624114 C3 -0.4854364000 2 C1_0 C -0.4161452967 0.5942485134 0.2295690740 C4 -0.1639421000 3 C10_0 C -0.5777819613 0.5597952211 0.2008879578 C3 -0.1193350000 2 C2_0 C -0.5849801728 0.2396566065 0.0035414422 C3 0.4659746000 2 H0_0 H -0.6863776846 0.3012110231 0.0569057382 H 0.3325750000 0 C0_0 C -0.7216701560 0.4904733744 0.1512080085 C2 0.5043514000 1 H1_0 H -0.3668287020 0.6590083894 0.2002095419 H 0.0677642000 0 H2_0 H -0.3842861206 0.4848198116 0.2551994051 H 0.0677642000 0 H3_0 H -0.4378110060 0.6932593960 0.2640817954 H 0.0677642000 0 H8_0 H -0.6038290148 0.6364330276 0.2398183629 H 0.1201610000 0 C3_0 C -0.6401361019 0.1540255912 -0.0413861854 C3 -0.3694294000 2 C7_0 C -0.4955332831 0.2429852145 -0.0101177056 C3 -0.1393062000 2 N2_0 N -0.7973202257 0.4930004344 0.1479207471 N -0.4826460000 1 N1_0 N -0.7320630825 0.1416655139 -0.0339541416 N 0.6580224000 2 C4_0 C -0.6054151373 0.0764602125 -0.0957122123 C3 -0.0094750000 2 C6_0 C -0.4628826480 0.1655085722 -0.0637382373 C3 -0.1201610000 2 H7_0 H -0.4502546624 0.3081721649 0.0214241336 H 0.1201610000 0 O0_0 O -0.7677038807 0.2150325015 0.0128660090 O1 -0.3770620000 2 O1_0 O -0.7757654616 0.0589932068 -0.0735395452 O1 -0.3770620000 2 C5_0 C -0.5176276547 0.0815283344 -0.1071128052 C3 -0.1201610000 2 H4_0 H -0.6502769528 0.0120654566 -0.1277576908 H 0.1201610000 0 H6_0 H -0.3935929930 0.1703625457 -0.0723930694 H 0.1201610000 0 H5_0 H -0.4904620393 0.0213464354 -0.1489755408 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_939 _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 14.2278207507 _cell_length_b 7.2057811273 _cell_length_c 23.0307124565 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7849657118 0.5343457477 0.7375768938 S2 -0.0456008000 3 C8_0 C -0.8678279212 0.5293933098 0.7922680603 C3 0.4517458000 2 C11_0 C -0.8621563285 0.4433460947 0.6864368628 C3 0.0995224000 2 N0_0 N -0.8576310770 0.5908687655 0.8483234662 N -0.5066723000 2 C9_0 C -0.9530352229 0.4583234466 0.7710548691 C3 -0.4854364000 2 C1_0 C -0.8320942980 0.4140017897 0.6251211063 C4 -0.1639421000 3 C10_0 C -0.9482303186 0.4110445335 0.7109427004 C3 -0.1193350000 2 C2_0 C -0.7798460610 0.6272512372 0.8814748813 C3 0.4659746000 2 H0_0 H -0.9184644177 0.6027174324 0.8729886622 H 0.3325750000 0 C0_0 C -1.0325475623 0.4357041595 0.8067931007 C2 0.5043514000 1 H1_0 H -0.8779092675 0.3098612244 0.6049027325 H 0.0677642000 0 H2_0 H -0.7587593760 0.3674424304 0.6225046092 H 0.0677642000 0 H3_0 H -0.8380330703 0.5431862612 0.5998816119 H 0.0677642000 0 H8_0 H -1.0072594386 0.3536255281 0.6869646001 H 0.1201610000 0 C3_0 C -0.7907455540 0.6858659295 0.9406244266 C3 -0.3694294000 2 C7_0 C -0.6867777637 0.6076337391 0.8608489670 C3 -0.1393062000 2 N2_0 N -1.0974595566 0.4187704143 0.8376492983 N -0.4826460000 1 N1_0 N -0.8811162432 0.7081413407 0.9676152217 N 0.6580224000 2 C4_0 C -0.7119621852 0.7241097997 0.9753548273 C3 -0.0094750000 2 C6_0 C -0.6101594002 0.6447376841 0.8961468828 C3 -0.1201610000 2 H7_0 H -0.6748315618 0.5607071780 0.8165593682 H 0.1201610000 0 O0_0 O -0.9549335073 0.6784913263 0.9379606165 O1 -0.3770620000 2 O1_0 O -0.8857235787 0.7559607103 1.0193799702 O1 -0.3770620000 2 C5_0 C -0.6219369222 0.7044858230 0.9537280492 C3 -0.1201610000 2 H4_0 H -0.7244584500 0.7694584634 1.0197008085 H 0.1201610000 0 H6_0 H -0.5393997792 0.6284373696 0.8787237290 H 0.1201610000 0 H5_0 H -0.5610732360 0.7348122541 0.9807278464 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_940 _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 19.4348877840 _cell_length_b 13.5958168081 _cell_length_c 9.0590394710 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0408224122 -0.1205543770 0.1783312706 S2 -0.0456008000 3 C8_0 C 0.0560796147 -0.1474838208 -0.0055207506 C3 0.4517458000 2 C11_0 C 0.1252303709 -0.1465543776 0.2294081851 C3 0.0995224000 2 N0_0 N 0.0116214252 -0.1360483592 -0.1221440289 N -0.5066723000 2 C9_0 C 0.1246108101 -0.1773155536 -0.0241559557 C3 -0.4854364000 2 C1_0 C 0.1477669641 -0.1375162636 0.3859595391 C4 -0.1639421000 3 C10_0 C 0.1631730447 -0.1756673915 0.1099202653 C3 -0.1193350000 2 C2_0 C -0.0568748144 -0.1127265488 -0.1280701541 C3 0.4659746000 2 H0_0 H 0.0324953367 -0.1414418503 -0.2270984835 H 0.3325750000 0 C0_0 C 0.1522948026 -0.2056270241 -0.1612292801 C2 0.5043514000 1 H1_0 H 0.1216988123 -0.1902443888 0.4585194172 H 0.0677642000 0 H2_0 H 0.1370474665 -0.0639287425 0.4304738313 H 0.0677642000 0 H3_0 H 0.2031729871 -0.1519647548 0.3923877948 H 0.0677642000 0 H8_0 H 0.2171467282 -0.1967555612 0.1177622057 H 0.1201610000 0 C3_0 C -0.0897194773 -0.0934542150 -0.2671414089 C3 -0.3694294000 2 C7_0 C -0.0988803578 -0.1075791816 -0.0010127387 C3 -0.1393062000 2 N2_0 N 0.1760294704 -0.2294663265 -0.2745821676 N -0.4826460000 1 N1_0 N -0.0543553247 -0.1009664250 -0.4057735349 N 0.6580224000 2 C4_0 C -0.1597285057 -0.0678884224 -0.2732617172 C3 -0.0094750000 2 C6_0 C -0.1678543320 -0.0833853991 -0.0101342562 C3 -0.1201610000 2 H7_0 H -0.0777283267 -0.1265023722 0.1063943226 H 0.1201610000 0 O0_0 O 0.0091542524 -0.1229643068 -0.4063853387 O1 -0.3770620000 2 O1_0 O -0.0862957515 -0.0865563929 -0.5229470340 O1 -0.3770620000 2 C5_0 C -0.1989044466 -0.0621685243 -0.1464655298 C3 -0.1201610000 2 H4_0 H -0.1816495741 -0.0538917462 -0.3815947050 H 0.1201610000 0 H6_0 H -0.1980140698 -0.0833541652 0.0911078008 H 0.1201610000 0 H5_0 H -0.2532530361 -0.0430519050 -0.1526889507 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_941 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.3908536788 _cell_length_b 7.2293403949 _cell_length_c 15.4257343041 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.2489392460 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2120490255 0.6119003319 0.1918608143 S2 -0.0456008000 3 C8_0 C -0.2028312569 0.6408197654 0.0784531150 C3 0.4517458000 2 C11_0 C -0.3635741828 0.5261788778 0.2245208315 C3 0.0995224000 2 N0_0 N -0.1021278934 0.7007171415 0.0063510670 N -0.5066723000 2 C9_0 C -0.3168569759 0.5919771299 0.0682715096 C3 -0.4854364000 2 C1_0 C -0.4276723968 0.4621852644 0.3209229110 C4 -0.1639421000 3 C10_0 C -0.4064606840 0.5253903862 0.1517196845 C3 -0.1193350000 2 C2_0 C 0.0142263494 0.7590359139 0.0018582219 C3 0.4659746000 2 H0_0 H -0.1127107006 0.7065477119 -0.0578605922 H 0.3325750000 0 C0_0 C -0.3389481288 0.6109052917 -0.0158209571 C2 0.5043514000 1 H1_0 H -0.4280042765 0.5707574180 0.3709633651 H 0.0677642000 0 H2_0 H -0.3826455188 0.3382853151 0.3369065724 H 0.0677642000 0 H3_0 H -0.5241263230 0.4242653117 0.3293478843 H 0.0677642000 0 H8_0 H -0.4986611031 0.4768155068 0.1555520209 H 0.1201610000 0 C3_0 C 0.1025108557 0.8183178190 -0.0843877391 C3 -0.3694294000 2 C7_0 C 0.0543466586 0.7647748005 0.0790371357 C3 -0.1393062000 2 N2_0 N -0.3564932034 0.6310017876 -0.0858312157 N -0.4826460000 1 N1_0 N 0.0747948795 0.8206966957 -0.1686137725 N 0.6580224000 2 C4_0 C 0.2223845484 0.8783170435 -0.0905117210 C3 -0.0094750000 2 C6_0 C 0.1727089330 0.8253734557 0.0713584532 C3 -0.1201610000 2 H7_0 H -0.0068454606 0.7214454509 0.1467390657 H 0.1201610000 0 O0_0 O -0.0306935457 0.7644503319 -0.1683734535 O1 -0.3770620000 2 O1_0 O 0.1553692280 0.8774903456 -0.2403456955 O1 -0.3770620000 2 C5_0 C 0.2579931513 0.8825254735 -0.0134244103 C3 -0.1201610000 2 H4_0 H 0.2848703568 0.9204678927 -0.1579835466 H 0.1201610000 0 H6_0 H 0.1983116658 0.8244271928 0.1332168716 H 0.1201610000 0 H5_0 H 0.3511843338 0.9281941954 -0.0186515924 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_942 _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 7.5623273708 _cell_length_b 8.1388156144 _cell_length_c 19.5951770306 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2913608892 0.7607703035 0.0340030671 S2 -0.0456008000 3 C8_0 C 0.3016899299 0.5567835450 0.0102381084 C3 0.4517458000 2 C11_0 C 0.1933853753 0.7150774124 0.1119735941 C3 0.0995224000 2 N0_0 N 0.3746714626 0.4937510372 -0.0480930724 N -0.5066723000 2 C9_0 C 0.2268552704 0.4569127135 0.0610701071 C3 -0.4854364000 2 C1_0 C 0.1486067776 0.8475082285 0.1614678197 C4 -0.1639421000 3 C10_0 C 0.1662582836 0.5494218680 0.1183580066 C3 -0.1193350000 2 C2_0 C 0.4549443362 0.5661609344 -0.1028391357 C3 0.4659746000 2 H0_0 H 0.3801477809 0.3666669741 -0.0515632873 H 0.3325750000 0 C0_0 C 0.2173657894 0.2847931645 0.0552983074 C2 0.5043514000 1 H1_0 H 0.2675585823 0.9103138635 0.1804002417 H 0.0677642000 0 H2_0 H 0.0803171701 0.7930583198 0.2053230434 H 0.0677642000 0 H3_0 H 0.0633251383 0.9414656904 0.1384294525 H 0.0677642000 0 H8_0 H 0.1029324912 0.4936128293 0.1625365730 H 0.1201610000 0 C3_0 C 0.5317973060 0.4659798489 -0.1554389850 C3 -0.3694294000 2 C7_0 C 0.4666022532 0.7383587692 -0.1119097854 C3 -0.1393062000 2 N2_0 N 0.2114983477 0.1416153890 0.0494933176 N -0.4826460000 1 N1_0 N 0.5352584789 0.2904214396 -0.1520834095 N 0.6580224000 2 C4_0 C 0.6084651188 0.5380967558 -0.2136043447 C3 -0.0094750000 2 C6_0 C 0.5422742453 0.8065324442 -0.1695913782 C3 -0.1201610000 2 H7_0 H 0.4116173315 0.8210029877 -0.0738481746 H 0.1201610000 0 O0_0 O 0.6118280718 0.2114673478 -0.1982697489 O1 -0.3770620000 2 O1_0 O 0.4610837189 0.2168538552 -0.1027248438 O1 -0.3770620000 2 C5_0 C 0.6123064223 0.7064629855 -0.2214506840 C3 -0.1201610000 2 H4_0 H 0.6644624558 0.4564430557 -0.2517707970 H 0.1201610000 0 H6_0 H 0.5472024101 0.9399877360 -0.1741898579 H 0.1201610000 0 H5_0 H 0.6722256402 0.7608851204 -0.2667112399 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_943 _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 19.0390529303 _cell_length_b 16.1598659045 _cell_length_c 3.8698840651 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1622154818 0.3410100206 0.0901847388 S2 -0.0456008000 3 C8_0 C -0.1758634904 0.4467339345 0.1072370679 C3 0.4517458000 2 C11_0 C -0.0788066850 0.3487107356 0.2700171073 C3 0.0995224000 2 N0_0 N -0.2330578251 0.4890857160 -0.0179944385 N -0.5066723000 2 C9_0 C -0.1171569053 0.4862245974 0.2516912063 C3 -0.4854364000 2 C1_0 C -0.0358529287 0.2735873908 0.3419647221 C4 -0.1639421000 3 C10_0 C -0.0625833515 0.4293710311 0.3405582910 C3 -0.1193350000 2 C2_0 C -0.2971479427 0.4613854934 -0.1315652337 C3 0.4659746000 2 H0_0 H -0.2277422039 0.5524059983 -0.0510182862 H 0.3325750000 0 C0_0 C -0.1131594177 0.5722696853 0.3074040500 C2 0.5043514000 1 H1_0 H -0.0639755499 0.2307235097 0.5138160913 H 0.0677642000 0 H2_0 H 0.0135040571 0.2924350720 0.4651849967 H 0.0677642000 0 H3_0 H -0.0231172383 0.2395383656 0.1047095093 H 0.0677642000 0 H8_0 H -0.0133526897 0.4481254086 0.4590587700 H 0.1201610000 0 C3_0 C -0.3453937654 0.5171228399 -0.2952478726 C3 -0.3694294000 2 C7_0 C -0.3194911869 0.3784333957 -0.0951872427 C3 -0.1393062000 2 N2_0 N -0.1091372918 0.6436017057 0.3570912051 N -0.4826460000 1 N1_0 N -0.3280818102 0.6019714781 -0.3674507416 N 0.6580224000 2 C4_0 C -0.4119421823 0.4899956886 -0.4032987674 C3 -0.0094750000 2 C6_0 C -0.3850927490 0.3526798638 -0.2056214238 C3 -0.1201610000 2 H7_0 H -0.2857273047 0.3334063868 0.0314272376 H 0.1201610000 0 O0_0 O -0.2723428236 0.6323932737 -0.2446178472 O1 -0.3770620000 2 O1_0 O -0.3684813746 0.6434741334 -0.5535229058 O1 -0.3770620000 2 C5_0 C -0.4321748393 0.4086527884 -0.3587634894 C3 -0.1201610000 2 H4_0 H -0.4464562755 0.5350360471 -0.5245947157 H 0.1201610000 0 H6_0 H -0.3990434539 0.2877673502 -0.1702435449 H 0.1201610000 0 H5_0 H -0.4837858805 0.3882558151 -0.4453089080 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_944 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3483725222 _cell_length_b 11.4732624222 _cell_length_c 13.9246603197 _cell_angle_alpha 88.7785032097 _cell_angle_beta 83.5339354620 _cell_angle_gamma 66.9659947200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5285173202 0.2315530500 0.5810879355 S2 -0.0456008000 3 C8_0 C 0.6481259163 0.3195953812 0.6038384727 C3 0.4517458000 2 C11_0 C 0.7127751411 0.0896880595 0.5715283684 C3 0.0995224000 2 N0_0 N 0.5887905779 0.4475352484 0.6190692093 N -0.5066723000 2 C9_0 C 0.8258398713 0.2399651053 0.6034608258 C3 -0.4854364000 2 C1_0 C 0.7007726590 -0.0323674869 0.5478716489 C4 -0.1639421000 3 C10_0 C 0.8589458552 0.1100871486 0.5868623316 C3 -0.1193350000 2 C2_0 C 0.4243077381 0.5412597877 0.6334484478 C3 0.4659746000 2 H0_0 H 0.6833934102 0.4837666907 0.6258419324 H 0.3325750000 0 C0_0 C 0.9557985357 0.2867255779 0.6141490861 C2 0.5043514000 1 H1_0 H 0.6578460719 -0.0316426651 0.4759830973 H 0.0677642000 0 H2_0 H 0.6107819451 -0.0566975554 0.6007507259 H 0.0677642000 0 H3_0 H 0.8303144602 -0.1094370588 0.5470770614 H 0.0677642000 0 H8_0 H 0.9881772079 0.0345354510 0.5861244290 H 0.1201610000 0 C3_0 C 0.4033923777 0.6678488861 0.6576090669 C3 -0.3694294000 2 C7_0 C 0.2700635426 0.5204799393 0.6263843533 C3 -0.1393062000 2 N2_0 N 1.0630406235 0.3270204907 0.6214452258 N -0.4826460000 1 N1_0 N 0.5489849225 0.7013902059 0.6668694590 N 0.6580224000 2 C4_0 C 0.2357775048 0.7653630080 0.6744673027 C3 -0.0094750000 2 C6_0 C 0.1063402525 0.6180759456 0.6421308179 C3 -0.1201610000 2 H7_0 H 0.2758646816 0.4268506655 0.6088853726 H 0.1201610000 0 O0_0 O 0.7033437414 0.6204836317 0.6437958232 O1 -0.3770620000 2 O1_0 O 0.5225389330 0.8100660896 0.6966134477 O1 -0.3770620000 2 C5_0 C 0.0881563920 0.7411895224 0.6667612536 C3 -0.1201610000 2 H4_0 H 0.2272569023 0.8590348632 0.6940813111 H 0.1201610000 0 H6_0 H -0.0096019989 0.5983541134 0.6359701160 H 0.1201610000 0 H5_0 H -0.0415905726 0.8164072374 0.6811195714 H 0.1201610000 0 C2_1 C 0.2334806095 0.3108332064 0.8473168806 C3 0.4659746000 2 N0_1 N 0.0711790698 0.4069779802 0.8592469808 N -0.5066723000 2 C3_1 C 0.2499727033 0.1845234377 0.8253842492 C3 -0.3694294000 2 C7_1 C 0.3902437412 0.3281666539 0.8549402741 C3 -0.1393062000 2 C8_1 C 0.0154968954 0.5337113322 0.8789607436 C3 0.4517458000 2 H0_1 H -0.0257106099 0.3732700362 0.8518353112 H 0.3325750000 0 N1_1 N 0.1022770757 0.1547020012 0.8139714669 N 0.6580224000 2 C4_1 C 0.4152828490 0.0834615746 0.8135304128 C3 -0.0094750000 2 C6_1 C 0.5513842835 0.2273675709 0.8436873643 C3 -0.1201610000 2 H7_1 H 0.3883445822 0.4215963542 0.8692550988 H 0.1201610000 0 S0_1 S 0.1413390614 0.6163090469 0.9023535275 S2 -0.0456008000 3 C9_1 C -0.1624768190 0.6157082461 0.8853484067 C3 -0.4854364000 2 O0_1 O -0.0513468788 0.2385038229 0.8347394509 O1 -0.3770620000 2 O1_1 O 0.1250812527 0.0465004197 0.7846460155 O1 -0.3770620000 2 C5_1 C 0.5650179757 0.1039766106 0.8233712913 C3 -0.1201610000 2 H4_1 H 0.4206315065 -0.0099737011 0.7957384623 H 0.1201610000 0 H6_1 H 0.6692960088 0.2449078366 0.8491574310 H 0.1201610000 0 C11_1 C -0.0395390213 0.7591947867 0.9194733465 C3 0.0995224000 2 C0_1 C -0.2949544896 0.5719767854 0.8727715395 C2 0.5043514000 1 C10_1 C -0.1906602430 0.7433229417 0.9079580038 C3 -0.1193350000 2 H5_1 H 0.6929351144 0.0258186210 0.8133973797 H 0.1201610000 0 C1_1 C -0.0160023810 0.8771229969 0.9424134520 C4 -0.1639421000 3 N2_1 N -0.4012674192 0.5319112833 0.8621786001 N -0.4826460000 1 H8_1 H -0.3199056820 0.8199354304 0.9162764961 H 0.1201610000 0 H1_1 H 0.0751255880 0.8611593359 0.9970258979 H 0.0677642000 0 H2_1 H 0.0352054976 0.9157615402 0.8783802295 H 0.0677642000 0 H3_1 H -0.1426720289 0.9501476288 0.9710498025 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_945 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.7503518321 _cell_length_b 8.3772491113 _cell_length_c 41.6636654813 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.1465611742 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8738099789 -0.1602549545 -0.8037865624 S2 -0.0456008000 3 C8_0 C -0.8797271744 0.0145970477 -0.7819018474 C3 0.4517458000 2 C11_0 C -0.8788294383 -0.0607394991 -0.8402396863 C3 0.0995224000 2 N0_0 N -0.8764417730 0.0300662606 -0.7492161485 N -0.5066723000 2 C9_0 C -0.8855695332 0.1462824806 -0.8026624516 C3 -0.4854364000 2 C1_0 C -0.8788734512 -0.1537442534 -0.8707802832 C4 -0.1639421000 3 C10_0 C -0.8843475132 0.1007956182 -0.8356937101 C3 -0.1193350000 2 C2_0 C -0.8709289807 -0.0808295513 -0.7251399221 C3 0.4659746000 2 H0_0 H -0.8754935445 0.1453288953 -0.7401205183 H 0.3325750000 0 C0_0 C -0.8877380013 0.3050164607 -0.7914432872 C2 0.5043514000 1 H1_0 H -0.8233945664 -0.2482375918 -0.8708079450 H 0.0677642000 0 H2_0 H -0.8637802935 -0.0744695706 -0.8911794054 H 0.0677642000 0 H3_0 H -0.9499334431 -0.2101752848 -0.8747860403 H 0.0677642000 0 H8_0 H -0.8865262682 0.1861881101 -0.8553054162 H 0.1201610000 0 C3_0 C -0.8603575261 -0.0301848835 -0.6924391728 C3 -0.3694294000 2 C7_0 C -0.8752871426 -0.2470393964 -0.7306922753 C3 -0.1393062000 2 N2_0 N -0.8881416862 0.4359900130 -0.7815848516 N -0.4826460000 1 N1_0 N -0.8563616673 0.1342667132 -0.6833906062 N 0.6580224000 2 C4_0 C -0.8522677551 -0.1425031197 -0.6675278938 C3 -0.0094750000 2 C6_0 C -0.8683910093 -0.3555627115 -0.7058141760 C3 -0.1201610000 2 H7_0 H -0.8859603763 -0.2946265096 -0.7546703666 H 0.1201610000 0 O0_0 O -0.8411575673 0.1709401971 -0.6548069893 O1 -0.3770620000 2 O1_0 O -0.8685723667 0.2409776048 -0.7045646712 O1 -0.3770620000 2 C5_0 C -0.8558847425 -0.3038482617 -0.6740556313 C3 -0.1201610000 2 H4_0 H -0.8429271586 -0.0982615585 -0.6432279129 H 0.1201610000 0 H6_0 H -0.8730648067 -0.4826289942 -0.7111087634 H 0.1201610000 0 H5_0 H -0.8483366534 -0.3906170934 -0.6548374314 H 0.1201610000 0 H3_1 H -0.9336383790 -0.5269343501 -0.8624798496 H 0.0677642000 0 C1_1 C -0.9971034020 -0.5593381086 -0.8769231237 C4 -0.1639421000 3 C11_1 C -0.9691073565 -0.6474188147 -0.9067499580 C3 0.0995224000 2 H1_1 H -1.0460189361 -0.6331203120 -0.8620678941 H 0.0677642000 0 H2_1 H -1.0353523083 -0.4479071892 -0.8826001454 H 0.0677642000 0 S0_1 S -0.9186528563 -0.5445969007 -0.9391365462 S2 -0.0456008000 3 C10_1 C -0.9794515437 -0.8059742297 -0.9137768786 C3 -0.1193350000 2 C8_1 C -0.9108239442 -0.7141009706 -0.9626495041 C3 0.4517458000 2 C9_1 C -0.9450457011 -0.8469125024 -0.9452487689 C3 -0.4854364000 2 H8_1 H -1.0136708318 -0.8913978616 -0.8974993599 H 0.1201610000 0 N0_1 N -0.8750953366 -0.7247174778 -0.9934224035 N -0.5066723000 2 C0_1 C -0.9426602101 -1.0032860366 -0.9576266008 C2 0.5043514000 1 C2_1 C -0.8533637555 -0.6100892510 -1.0158896388 C3 0.4659746000 2 H0_1 H -0.8698492848 -0.8382338217 -1.0030810823 H 0.3325750000 0 N2_1 N -0.9380499660 -1.1336131558 -0.9677234262 N -0.4826460000 1 C3_1 C -0.8285046668 -0.6549095000 -1.0482112330 C3 -0.3694294000 2 C7_1 C -0.8554828711 -0.4449979792 -1.0091289502 C3 -0.1393062000 2 N1_1 N -0.8272742413 -0.8176694202 -1.0588239180 N 0.6580224000 2 C4_1 C -0.8048867035 -0.5385648672 -1.0713931671 C3 -0.0094750000 2 C6_1 C -0.8323892514 -0.3325449713 -1.0323164791 C3 -0.1201610000 2 H7_1 H -0.8763613902 -0.4012937483 -0.9854561375 H 0.1201610000 0 O0_1 O -0.8322267412 -0.9284250663 -1.0381877573 O1 -0.3770620000 2 O1_1 O -0.8204674640 -0.8472953546 -1.0881295361 O1 -0.3770620000 2 C5_1 C -0.8059365238 -0.3783774921 -1.0636636469 C3 -0.1201610000 2 H4_1 H -0.7854102233 -0.5802306421 -1.0953660286 H 0.1201610000 0 H6_1 H -0.8353101362 -0.2065779555 -1.0259788287 H 0.1201610000 0 H5_1 H -0.7874301654 -0.2883874091 -1.0815790114 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 7.5054196243 _cell_length_b 8.3221972897 _cell_length_c 22.7307932520 _cell_angle_alpha 96.0616741918 _cell_angle_beta 80.3641002254 _cell_angle_gamma 63.3879702816 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3171268647 0.4948330385 0.8942144305 S2 -0.0456008000 3 C8_0 C 0.3068687263 0.3353578658 0.9354878284 C3 0.4517458000 2 C11_0 C 0.3691731387 0.3536058038 0.8248967292 C3 0.0995224000 2 N0_0 N 0.2641647212 0.3562325764 0.9976435482 N -0.5066723000 2 C9_0 C 0.3442500226 0.1762615562 0.8957809866 C3 -0.4854364000 2 C1_0 C 0.3941295020 0.4213327128 0.7674245632 C4 -0.1639421000 3 C10_0 C 0.3793887966 0.1894787777 0.8331483220 C3 -0.1193350000 2 C2_0 C 0.2239347358 0.4987248491 1.0430544942 C3 0.4659746000 2 H0_0 H 0.2576146339 0.2486989745 1.0153140896 H 0.3325750000 0 C0_0 C 0.3374692989 0.0256758443 0.9170543728 C2 0.5043514000 1 H1_0 H 0.2865757563 0.5681415288 0.7735343442 H 0.0677642000 0 H2_0 H 0.3613240897 0.3469937796 0.7315459865 H 0.0677642000 0 H3_0 H 0.5501072818 0.4034741798 0.7517323359 H 0.0677642000 0 H8_0 H 0.4062523089 0.0813778754 0.7959798823 H 0.1201610000 0 C3_0 C 0.1798857741 0.4866041820 1.1059170865 C3 -0.3694294000 2 C7_0 C 0.2225499654 0.6625818492 1.0314313903 C3 -0.1393062000 2 N2_0 N 0.3295971311 -0.0971759812 0.9359680511 N -0.4826460000 1 N1_0 N 0.1775595686 0.3280307221 1.1243854746 N 0.6580224000 2 C4_0 C 0.1327714397 0.6342694296 1.1527239716 C3 -0.0094750000 2 C6_0 C 0.1765904303 0.8059587760 1.0782391409 C3 -0.1201610000 2 H7_0 H 0.2582868710 0.6814891153 0.9851667465 H 0.1201610000 0 O0_0 O 0.1991666657 0.1986175084 1.0843774453 O1 -0.3770620000 2 O1_0 O 0.1526440441 0.3201290755 1.1795598032 O1 -0.3770620000 2 C5_0 C 0.1297772897 0.7933749376 1.1394204900 C3 -0.1201610000 2 H4_0 H 0.0935295682 0.6215232245 1.1995817120 H 0.1201610000 0 H6_0 H 0.1763531391 0.9299636720 1.0669882109 H 0.1201610000 0 H5_0 H 0.0909446243 0.9079242498 1.1758988258 H 0.1201610000 0 H2_1 H 0.0817381980 0.6947633206 0.7040060597 H 0.0677642000 0 C1_1 C 0.0248463795 0.8389341851 0.7001288883 C4 -0.1639421000 3 C11_1 C -0.0462606875 0.8726991910 0.6429866460 C3 0.0995224000 2 H1_1 H 0.1486043278 0.8744260323 0.7024657921 H 0.0677642000 0 H3_1 H -0.1035704264 0.9222134051 0.7399087951 H 0.0677642000 0 S0_1 S 0.0954312681 0.7159038842 0.5747370793 S2 -0.0456008000 3 C10_1 C -0.2168603433 1.0171455924 0.6346581546 C3 -0.1193350000 2 C8_1 C -0.0744071829 0.8426011136 0.5341808376 C3 0.4517458000 2 C9_1 C -0.2353553019 1.0033446007 0.5730725035 C3 -0.4854364000 2 H8_1 H -0.3287013870 1.1307928083 0.6713030880 H 0.1201610000 0 N0_1 N -0.0622442841 0.8015161408 0.4732650394 N -0.5066723000 2 C0_1 C -0.3931594910 1.1360820603 0.5519694436 C2 0.5043514000 1 C2_1 C 0.0716286801 0.6524332881 0.4281630448 C3 0.4659746000 2 H0_1 H -0.1773054665 0.8970728209 0.4567311281 H 0.3325750000 0 N2_1 N -0.5207995161 1.2461833835 0.5331948408 N -0.4826460000 1 C3_1 C 0.0425740138 0.6456064559 0.3671808692 C3 -0.3694294000 2 C7_1 C 0.2412486629 0.4996893170 0.4381434580 C3 -0.1393062000 2 N1_1 N -0.1202869651 0.7925986160 0.3505172859 N 0.6580224000 2 C4_1 C 0.1766130176 0.4913554650 0.3205410757 C3 -0.0094750000 2 C6_1 C 0.3723295466 0.3504734020 0.3914964468 C3 -0.1201610000 2 H7_1 H 0.2720823093 0.4942290707 0.4831550854 H 0.1201610000 0 O0_1 O -0.1389347052 0.7783311329 0.2968002037 O1 -0.3770620000 2 O1_1 O -0.2425393222 0.9367578896 0.3902917207 O1 -0.3770620000 2 C5_1 C 0.3406954395 0.3449650808 0.3322529552 C3 -0.1201610000 2 H4_1 H 0.1463945300 0.4891277263 0.2753889050 H 0.1201610000 0 H6_1 H 0.4994540539 0.2346918983 0.4015175014 H 0.1201610000 0 H5_1 H 0.4428724253 0.2255382934 0.2960307830 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_947 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.1978063435 _cell_length_b 3.8932112147 _cell_length_c 36.1517096884 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.2542079789 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6400586295 0.4674360451 -0.3633957971 S2 -0.0456008000 3 C8_0 C 0.7325136128 0.4503947282 -0.3511469346 C3 0.4517458000 2 C11_0 C 0.5928148074 0.3172640280 -0.3196680717 C3 0.0995224000 2 N0_0 N 0.8044132861 0.5116427946 -0.3742322306 N -0.5066723000 2 C9_0 C 0.7256915320 0.3334471338 -0.3140087466 C3 -0.4854364000 2 C1_0 C 0.5054258251 0.2721786313 -0.3113482744 C4 -0.1639421000 3 C10_0 C 0.6461468826 0.2570982433 -0.2966896626 C3 -0.1193350000 2 C2_0 C 0.8225922118 0.6479702269 -0.4096031102 C3 0.4659746000 2 H0_0 H 0.8541780614 0.4170409113 -0.3654315974 H 0.3325750000 0 C0_0 C 0.7912121463 0.2976211068 -0.2960211524 C2 0.5043514000 1 H1_0 H 0.4842254075 0.1342750375 -0.3340249638 H 0.0677642000 0 H2_0 H 0.4735493984 0.5177068573 -0.3072006087 H 0.0677642000 0 H3_0 H 0.4884587615 0.1221903006 -0.2854374895 H 0.0677642000 0 H8_0 H 0.6303420511 0.1592399832 -0.2680888160 H 0.1201610000 0 C3_0 C 0.9019482639 0.6349277899 -0.4308080906 C3 -0.3694294000 2 C7_0 C 0.7652293871 0.8079989106 -0.4272817137 C3 -0.1393062000 2 N2_0 N 0.8459777181 0.2712373847 -0.2812438008 N -0.4826460000 1 N1_0 N 0.9658192970 0.4741763987 -0.4169091241 N 0.6580224000 2 C4_0 C 0.9197681725 0.7688115308 -0.4675256008 C3 -0.0094750000 2 C6_0 C 0.7844993857 0.9391836512 -0.4633422952 C3 -0.1201610000 2 H7_0 H 0.7048008354 0.8367782016 -0.4120119515 H 0.1201610000 0 O0_0 O 0.9522487368 0.3401524375 -0.3842971665 O1 -0.3770620000 2 O1_0 O 1.0329776717 0.4633586763 -0.4371503139 O1 -0.3770620000 2 C5_0 C 0.8620677398 0.9181408288 -0.4841418765 C3 -0.1201610000 2 H4_0 H 0.9805589783 0.7469513089 -0.4824140683 H 0.1201610000 0 H6_0 H 0.7378346491 1.0600228184 -0.4754243210 H 0.1201610000 0 H5_0 H 0.8770368030 1.0166939446 -0.5127956318 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_948 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 35.4821816751 _cell_length_b 4.3456813180 _cell_length_c 15.2949970598 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.6664908249 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0901262321 0.8970376582 -0.3726038616 S2 -0.0456008000 3 C8_0 C -0.1045888830 0.7406819934 -0.4718842101 C3 0.4517458000 2 C11_0 C -0.0521592170 1.0869812591 -0.4176087465 C3 0.0995224000 2 N0_0 N -0.1345779948 0.5482802000 -0.4880955143 N -0.5066723000 2 C9_0 C -0.0806976766 0.8393330567 -0.5380601979 C3 -0.4854364000 2 C1_0 C -0.0249037084 1.2633182496 -0.3608328537 C4 -0.1639421000 3 C10_0 C -0.0512435519 1.0360589241 -0.5058083979 C3 -0.1193350000 2 C2_0 C -0.1606874877 0.4201245941 -0.4344261942 C3 0.4659746000 2 H0_0 H -0.1385196470 0.4712128980 -0.5519654608 H 0.3325750000 0 C0_0 C -0.0844523401 0.7375965942 -0.6252381776 C2 0.5043514000 1 H1_0 H -0.0046194576 1.1093763617 -0.3269033973 H 0.0677642000 0 H2_0 H -0.0392670662 1.3957272517 -0.3105847441 H 0.0677642000 0 H3_0 H -0.0087357348 1.4220406401 -0.4011083287 H 0.0677642000 0 H8_0 H -0.0300613743 1.1348175909 -0.5474468598 H 0.1201610000 0 C3_0 C -0.1885163097 0.2107471836 -0.4697727046 C3 -0.3694294000 2 C7_0 C -0.1617903503 0.4810739090 -0.3439568676 C3 -0.1393062000 2 N2_0 N -0.0870368118 0.6445599082 -0.6970678046 N -0.4826460000 1 N1_0 N -0.1889898290 0.1103747884 -0.5592430401 N 0.6580224000 2 C4_0 C -0.2160111456 0.0833275398 -0.4161923880 C3 -0.0094750000 2 C6_0 C -0.1887456917 0.3491833885 -0.2920895100 C3 -0.1201610000 2 H7_0 H -0.1409807252 0.6315421295 -0.3127363351 H 0.1201610000 0 O0_0 O -0.1655761891 0.2239956019 -0.6114342529 O1 -0.3770620000 2 O1_0 O -0.2120968519 -0.0896207544 -0.5841901477 O1 -0.3770620000 2 C5_0 C -0.2163898788 0.1522343453 -0.3280890708 C3 -0.1201610000 2 H4_0 H -0.2365102422 -0.0743354018 -0.4455421768 H 0.1201610000 0 H6_0 H -0.1880661414 0.3997811263 -0.2223158428 H 0.1201610000 0 H5_0 H -0.2374584362 0.0493306886 -0.2868262312 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_949 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.7815131708 _cell_length_b 9.4896145813 _cell_length_c 16.4903810764 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.9047077251 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8546724922 0.8886566825 -0.3246571218 S2 -0.0456008000 3 C8_0 C -0.8066950536 0.8751901594 -0.4140971231 C3 0.4517458000 2 C11_0 C -0.9283042663 0.7156692632 -0.3377889380 C3 0.0995224000 2 N0_0 N -0.7439095762 0.9790758413 -0.4473651631 N -0.5066723000 2 C9_0 C -0.8467953189 0.7389486594 -0.4523817657 C3 -0.4854364000 2 C1_0 C -0.9914310868 0.6545698300 -0.2765835870 C4 -0.1639421000 3 C10_0 C -0.9155715008 0.6507336621 -0.4081484758 C3 -0.1193350000 2 C2_0 C -0.6939347638 1.1154216665 -0.4197240332 C3 0.4659746000 2 H0_0 H -0.7335786517 0.9548148712 -0.5057516151 H 0.3325750000 0 C0_0 C -0.8234725479 0.6942218497 -0.5269027316 C2 0.5043514000 1 H1_0 H -1.0769571974 0.5643409810 -0.3125364006 H 0.0677642000 0 H2_0 H -1.0651337440 0.7314837198 -0.2599913706 H 0.0677642000 0 H3_0 H -0.8811633607 0.6177258802 -0.2099388937 H 0.0677642000 0 H8_0 H -0.9542419481 0.5418145797 -0.4278366207 H 0.1201610000 0 C3_0 C -0.6432224256 1.2048971234 -0.4724821974 C3 -0.3694294000 2 C7_0 C -0.6893042172 1.1760036502 -0.3401637965 C3 -0.1393062000 2 N2_0 N -0.8058121235 0.6540386022 -0.5889177321 N -0.4826460000 1 N1_0 N -0.6379765221 1.1573999996 -0.5535078773 N 0.6580224000 2 C4_0 C -0.5970176349 1.3461970186 -0.4466330345 C3 -0.0094750000 2 C6_0 C -0.6417352279 1.3153381443 -0.3154755378 C3 -0.1201610000 2 H7_0 H -0.7223505904 1.1125089810 -0.2962410140 H 0.1201610000 0 O0_0 O -0.6802654663 1.0309785760 -0.5811017107 O1 -0.3770620000 2 O1_0 O -0.5916732663 1.2402247452 -0.5958838545 O1 -0.3770620000 2 C5_0 C -0.5965799223 1.4021150943 -0.3692751000 C3 -0.1201610000 2 H4_0 H -0.5622883891 1.4093115525 -0.4898697915 H 0.1201610000 0 H6_0 H -0.6391551755 1.3560287767 -0.2529020691 H 0.1201610000 0 H5_0 H -0.5606352251 1.5119392103 -0.3503790161 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_950 _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 15.2842436688 _cell_length_b 9.8081199495 _cell_length_c 15.9261444178 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2164393732 1.0116257954 0.5196641317 S2 -0.0456008000 3 C8_0 C -0.2687726583 0.8928253373 0.4569835265 C3 0.4517458000 2 C11_0 C -0.3128900143 1.0608490160 0.5693434222 C3 0.0995224000 2 N0_0 N -0.2315751548 0.8083032254 0.3988171717 N -0.5066723000 2 C9_0 C -0.3586234447 0.8910256829 0.4757688526 C3 -0.4854364000 2 C1_0 C -0.3121241499 1.1676993991 0.6359214673 C4 -0.1639421000 3 C10_0 C -0.3820746935 0.9872665260 0.5393349415 C3 -0.1193350000 2 C2_0 C -0.1466169256 0.7922648945 0.3729935604 C3 0.4659746000 2 H0_0 H -0.2726379353 0.7387848727 0.3696914597 H 0.3325750000 0 C0_0 C -0.4178134196 0.8009142377 0.4367376673 C2 0.5043514000 1 H1_0 H -0.2911601412 1.1247165317 0.6963925840 H 0.0677642000 0 H2_0 H -0.3781892168 1.2102894537 0.6424441480 H 0.0677642000 0 H3_0 H -0.2670988651 1.2514822445 0.6206968908 H 0.0677642000 0 H8_0 H -0.4484984516 1.0000314080 0.5622794120 H 0.1201610000 0 C3_0 C -0.1225955036 0.6778632697 0.3218404024 C3 -0.3694294000 2 C7_0 C -0.0793394540 0.8845474361 0.3939244238 C3 -0.1393062000 2 N2_0 N -0.4667417879 0.7246358326 0.4050249106 N -0.4826460000 1 N1_0 N -0.1854057074 0.5809592044 0.2917747857 N 0.6580224000 2 C4_0 C -0.0353134583 0.6575271593 0.2969199970 C3 -0.0094750000 2 C6_0 C 0.0058701376 0.8640251953 0.3673687078 C3 -0.1201610000 2 H7_0 H -0.0942321382 0.9774730207 0.4282013219 H 0.1201610000 0 O0_0 O -0.2664535620 0.6034080379 0.3026456736 O1 -0.3770620000 2 O1_0 O -0.1594503391 0.4765415302 0.2548129766 O1 -0.3770620000 2 C5_0 C 0.0289946037 0.7494164288 0.3193958436 C3 -0.1201610000 2 H4_0 H -0.0205808420 0.5696615803 0.2578015694 H 0.1201610000 0 H6_0 H 0.0547977773 0.9407229667 0.3829602363 H 0.1201610000 0 H5_0 H 0.0958918339 0.7347587276 0.2977945837 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_951 _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 13.4618397424 _cell_length_b 23.2144043557 _cell_length_c 3.8822841493 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3556633679 0.0408423907 0.2741433671 S2 -0.0456008000 3 C8_0 C 0.2461213065 0.0796225352 0.2526764241 C3 0.4517458000 2 C11_0 C 0.2989675948 -0.0227239273 0.1403802689 C3 0.0995224000 2 N0_0 N 0.2353015120 0.1378211378 0.2991077054 N -0.5066723000 2 C9_0 C 0.1682974918 0.0435140996 0.1469270733 C3 -0.4854364000 2 C1_0 C 0.3593764322 -0.0762929026 0.1095693205 C4 -0.1639421000 3 C10_0 C 0.1998136052 -0.0143424147 0.0829047359 C3 -0.1193350000 2 C2_0 C 0.3016768962 0.1790245214 0.4049157546 C3 0.4659746000 2 H0_0 H 0.1708545974 0.1563934766 0.2035654028 H 0.3325750000 0 C0_0 C 0.0705674417 0.0644850050 0.1048867197 C2 0.5043514000 1 H1_0 H 0.3148016319 -0.1108260080 -0.0049966767 H 0.0677642000 0 H2_0 H 0.3855426609 -0.0917349424 0.3612831558 H 0.0677642000 0 H3_0 H 0.4250636271 -0.0698301196 -0.0545385347 H 0.0677642000 0 H8_0 H 0.1491691073 -0.0479922523 -0.0026404083 H 0.1201610000 0 C3_0 C 0.2818974202 0.2389227508 0.3457343387 C3 -0.3694294000 2 C7_0 C 0.3916143313 0.1654740021 0.5729923350 C3 -0.1393062000 2 N2_0 N -0.0092326982 0.0839539452 0.0732473545 N -0.4826460000 1 N1_0 N 0.1947290141 0.2580940528 0.1700914042 N 0.6580224000 2 C4_0 C 0.3505035524 0.2814322366 0.4458471813 C3 -0.0094750000 2 C6_0 C 0.4579311441 0.2079971342 0.6717680127 C3 -0.1201610000 2 H7_0 H 0.4076271187 0.1208146814 0.6375076782 H 0.1201610000 0 O0_0 O 0.1850746521 0.3101321765 0.0967598214 O1 -0.3770620000 2 O1_0 O 0.1285961936 0.2216603021 0.0872235245 O1 -0.3770620000 2 C5_0 C 0.4379092136 0.2664067385 0.6079191892 C3 -0.1201610000 2 H4_0 H 0.3332460125 0.3261716526 0.3890923963 H 0.1201610000 0 H6_0 H 0.5260219160 0.1960870338 0.8059509291 H 0.1201610000 0 H5_0 H 0.4901132869 0.2994819678 0.6883131690 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_952 _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 3.9239403345 _cell_length_b 7.1881433672 _cell_length_c 21.2492077797 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.5217899294 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4822502795 0.1218088874 -0.6793184119 S2 -0.0456008000 3 C8_0 C -0.6357251458 0.3370909063 -0.6992069524 C3 0.4517458000 2 C11_0 C -0.6229886469 0.1499255816 -0.5997926003 C3 0.0995224000 2 N0_0 N -0.6121489475 0.4180841057 -0.7578495465 N -0.5066723000 2 C9_0 C -0.7972615908 0.4256402472 -0.6454984307 C3 -0.4854364000 2 C1_0 C -0.5587480585 0.0054556129 -0.5520314894 C4 -0.1639421000 3 C10_0 C -0.7859878967 0.3169072658 -0.5896255927 C3 -0.1193350000 2 C2_0 C -0.4695574542 0.3592136655 -0.8158004003 C3 0.4659746000 2 H0_0 H -0.7202001313 0.5492783677 -0.7608390973 H 0.3325750000 0 C0_0 C -0.9559503971 0.6006804562 -0.6476607348 C2 0.5043514000 1 H1_0 H -0.2851961617 -0.0275546285 -0.5534387196 H 0.0677642000 0 H2_0 H -0.6909655673 -0.1257211883 -0.5605512065 H 0.0677642000 0 H3_0 H -0.6465452418 0.0571043400 -0.5045986051 H 0.0677642000 0 H8_0 H -0.8972270458 0.3622766806 -0.5433671909 H 0.1201610000 0 C3_0 C -0.4843463893 0.4764524622 -0.8702026076 C3 -0.3694294000 2 C7_0 C -0.3041868330 0.1855871789 -0.8258453856 C3 -0.1393062000 2 N2_0 N -1.0911555122 0.7455241738 -0.6500026680 N -0.4826460000 1 N1_0 N -0.6448942389 0.6558483460 -0.8670268399 N 0.6580224000 2 C4_0 C -0.3454902684 0.4169924192 -0.9303048993 C3 -0.0094750000 2 C6_0 C -0.1653159987 0.1308155843 -0.8853058436 C3 -0.1201610000 2 H7_0 H -0.2837241630 0.0907532110 -0.7865271530 H 0.1201610000 0 O0_0 O -0.7904381096 0.7139412410 -0.8147858998 O1 -0.3770620000 2 O1_0 O -0.6410531284 0.7519754366 -0.9159895337 O1 -0.3770620000 2 C5_0 C -0.1864690181 0.2461884794 -0.9381462878 C3 -0.1201610000 2 H4_0 H -0.3710484691 0.5088257420 -0.9702388525 H 0.1201610000 0 H6_0 H -0.0367238518 -0.0034872742 -0.8905273478 H 0.1201610000 0 H5_0 H -0.0820060877 0.2025237484 -0.9850916557 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_953 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7707254180 _cell_length_b 8.3248199359 _cell_length_c 21.0454658852 _cell_angle_alpha 97.0475280508 _cell_angle_beta 96.3596396265 _cell_angle_gamma 63.5863334872 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4325752949 0.7731932529 0.0450862845 S2 -0.0456008000 3 C8_0 C 0.2759980684 0.9963410834 0.0628870746 C3 0.4517458000 2 C11_0 C 0.4933079759 0.7321859125 0.1254535538 C3 0.0995224000 2 N0_0 N 0.1593279919 1.1179011216 0.0201654330 N -0.5066723000 2 C9_0 C 0.2772128668 1.0371675007 0.1295878291 C3 -0.4854364000 2 C1_0 C 0.6322462412 0.5505923665 0.1444699773 C4 -0.1639421000 3 C10_0 C 0.4003872236 0.8853810887 0.1641264388 C3 -0.1193350000 2 C2_0 C 0.1479855493 1.1094078354 -0.0454557048 C3 0.4659746000 2 H0_0 H 0.0576483910 1.2400682136 0.0391772625 H 0.3325750000 0 C0_0 C 0.1730863199 1.2094959508 0.1598727110 C2 0.5043514000 1 H1_0 H 0.6000524783 0.4443329767 0.1177871191 H 0.0677642000 0 H2_0 H 0.6248415133 0.5446893300 0.1958616044 H 0.0677642000 0 H3_0 H 0.7810800055 0.5205318109 0.1365692522 H 0.0677642000 0 H8_0 H 0.4220130379 0.8945204661 0.2161589891 H 0.1201610000 0 C3_0 C 0.0014085983 1.2550702348 -0.0788382962 C3 -0.3694294000 2 C7_0 C 0.2771815297 0.9621540002 -0.0836735917 C3 -0.1393062000 2 N2_0 N 0.0904030973 1.3518322745 0.1865865500 N -0.4826460000 1 N1_0 N -0.1383758320 1.4130813474 -0.0462659634 N 0.6580224000 2 C4_0 C -0.0105364218 1.2489872258 -0.1461682295 C3 -0.0094750000 2 C6_0 C 0.2622745107 0.9592613269 -0.1499273860 C3 -0.1201610000 2 H7_0 H 0.3953122640 0.8506307600 -0.0611210360 H 0.1201610000 0 O0_0 O -0.2633687942 1.5338988014 -0.0779319610 O1 -0.3770620000 2 O1_0 O -0.1334147248 1.4270299193 0.0146236018 O1 -0.3770620000 2 C5_0 C 0.1178909962 1.1025074911 -0.1818515397 C3 -0.1201610000 2 H4_0 H -0.1208816235 1.3650849944 -0.1687157680 H 0.1201610000 0 H6_0 H 0.3674999037 0.8448390587 -0.1774352609 H 0.1201610000 0 H5_0 H 0.1093332213 1.0997772251 -0.2339475505 H 0.1201610000 0 H5_1 H 0.3156333111 0.7357996181 0.2716067200 H 0.1201610000 0 C5_1 C 0.3115418670 0.6627267496 0.3104815465 C3 -0.1201610000 2 C4_1 C 0.3501439403 0.4833238141 0.2997555090 C3 -0.0094750000 2 C6_1 C 0.2692643458 0.7486797983 0.3723801363 C3 -0.1201610000 2 C3_1 C 0.3426505507 0.3887043389 0.3495043549 C3 -0.3694294000 2 H4_1 H 0.3841890854 0.4109127012 0.2527634960 H 0.1201610000 0 C7_1 C 0.2584293035 0.6586565981 0.4217222131 C3 -0.1393062000 2 H6_1 H 0.2464236584 0.8879917327 0.3825981684 H 0.1201610000 0 N1_1 N 0.3945676344 0.2010356373 0.3345646262 N 0.6580224000 2 C2_1 C 0.2903514344 0.4766965590 0.4122025942 C3 0.4659746000 2 H7_1 H 0.2260280421 0.7333955466 0.4683991218 H 0.1201610000 0 O0_1 O 0.4821998136 0.1228191029 0.2852307109 O1 -0.3770620000 2 O1_1 O 0.3513589634 0.1178102987 0.3717128377 O1 -0.3770620000 2 N0_1 N 0.2776813033 0.3840401733 0.4595487451 N -0.5066723000 2 C8_1 C 0.2413344705 0.4328428486 0.5230333925 C3 0.4517458000 2 H0_1 H 0.3018311895 0.2539855452 0.4430584617 H 0.3325750000 0 S0_1 S 0.1976095744 0.6389573618 0.5637464740 S2 -0.0456008000 3 C9_1 C 0.2324616785 0.3171685556 0.5645661057 C3 -0.4854364000 2 C11_1 C 0.1684311392 0.5735683492 0.6355191421 C3 0.0995224000 2 C0_1 C 0.2571118261 0.1412260596 0.5436239432 C2 0.5043514000 1 C10_1 C 0.1915941010 0.3996249464 0.6283203520 C3 -0.1193350000 2 C1_1 C 0.1259351015 0.7041818314 0.6934531567 C4 -0.1639421000 3 N2_1 N 0.2757406436 -0.0034593041 0.5245289955 N -0.4826460000 1 H8_1 H 0.1796080394 0.3304428349 0.6670591455 H 0.1201610000 0 H1_1 H -0.0022744284 0.8306251052 0.6844600800 H 0.0677642000 0 H2_1 H 0.0976892571 0.6473292990 0.7332042037 H 0.0677642000 0 H3_1 H 0.2465917957 0.7384591736 0.7087112589 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_954 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.8842294111 _cell_length_b 8.5858555974 _cell_length_c 16.5754509927 _cell_angle_alpha 87.8841023047 _cell_angle_beta 77.8492057639 _cell_angle_gamma 72.7283406202 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6366956495 0.2973726178 0.1515414930 S2 -0.0456008000 3 C8_0 C 0.6863636318 0.3724437229 0.0546187397 C3 0.4517458000 2 C11_0 C 0.5500068600 0.1644991466 0.1157724847 C3 0.0995224000 2 N0_0 N 0.7558983426 0.4951287054 0.0345940769 N -0.5066723000 2 C9_0 C 0.6402206713 0.2922836659 -0.0040041219 C3 -0.4854364000 2 C1_0 C 0.4765871809 0.0583864749 0.1744791340 C4 -0.1639421000 3 C10_0 C 0.5614288229 0.1764867634 0.0323607620 C3 -0.1193350000 2 C2_0 C 0.7961266216 0.5972646382 0.0823794560 C3 0.4659746000 2 H0_0 H 0.7763894432 0.5255121564 -0.0271266587 H 0.3325750000 0 C0_0 C 0.6664111480 0.3238248610 -0.0890339061 C2 0.5043514000 1 H1_0 H 0.5695803265 -0.0428444906 0.1941627906 H 0.0677642000 0 H2_0 H 0.4017207483 0.0068305933 0.1450109203 H 0.0677642000 0 H3_0 H 0.3993174530 0.1274445960 0.2301856992 H 0.0677642000 0 H8_0 H 0.5123229696 0.1081548143 -0.0036341674 H 0.1201610000 0 C3_0 C 0.8568843695 0.7261434764 0.0450627136 C3 -0.3694294000 2 C7_0 C 0.7815385294 0.5832921865 0.1686332967 C3 -0.1393062000 2 N2_0 N 0.6876134928 0.3484201607 -0.1599274497 N -0.4826460000 1 N1_0 N 0.8693232473 0.7600961691 -0.0410781773 N 0.6580224000 2 C4_0 C 0.9058750790 0.8274737563 0.0922757798 C3 -0.0094750000 2 C6_0 C 0.8304300373 0.6843412653 0.2139536283 C3 -0.1201610000 2 H7_0 H 0.7313411375 0.4920594565 0.2013945168 H 0.1201610000 0 O0_0 O 0.9070846042 0.8839448819 -0.0679978239 O1 -0.3770620000 2 O1_0 O 0.8403728512 0.6645999932 -0.0883814917 O1 -0.3770620000 2 C5_0 C 0.8950745690 0.8059004830 0.1760095279 C3 -0.1201610000 2 H4_0 H 0.9527684611 0.9222136746 0.0611405934 H 0.1201610000 0 H6_0 H 0.8177768857 0.6690891099 0.2802636721 H 0.1201610000 0 H5_0 H 0.9350192026 0.8823759810 0.2125065169 H 0.1201610000 0 H2_1 H 0.9317824278 0.2729087778 0.2463176300 H 0.0677642000 0 C1_1 C 1.0165528137 0.1713890721 0.2707322891 C4 -0.1639421000 3 C11_1 C 1.0719148641 0.2254528353 0.3406403232 C3 0.0995224000 2 H1_1 H 0.9551566951 0.0794947153 0.2928184753 H 0.0677642000 0 H3_1 H 1.1161606420 0.1183881773 0.2186547934 H 0.0677642000 0 S0_1 S 1.1467837543 0.3925625160 0.3330902080 S2 -0.0456008000 3 C10_1 C 1.0735847141 0.1584698262 0.4165596112 C3 -0.1193350000 2 C8_1 C 1.1807454974 0.3734422901 0.4326753897 C3 0.4517458000 2 C9_1 C 1.1347304528 0.2402639020 0.4697766235 C3 -0.4854364000 2 H8_1 H 1.0331495282 0.0519053317 0.4339983057 H 0.1201610000 0 N0_1 N 1.2372067870 0.4734627252 0.4732994420 N -0.5066723000 2 C0_1 C 1.1457684150 0.1910438849 0.5507866431 C2 0.5043514000 1 C2_1 C 1.2992324576 0.5994346847 0.4469396651 C3 0.4659746000 2 H0_1 H 1.2361446294 0.4532773203 0.5354507595 H 0.3325750000 0 N2_1 N 1.1533383256 0.1454207046 0.6177505119 N -0.4826460000 1 C3_1 C 1.3519802741 0.6841288595 0.5034778579 C3 -0.3694294000 2 C7_1 C 1.3181142633 0.6507178460 0.3644578395 C3 -0.1393062000 2 N1_1 N 1.3414760537 0.6448468761 0.5891853781 N 0.6580224000 2 C4_1 C 1.4207450937 0.8097462437 0.4764292999 C3 -0.0094750000 2 C6_1 C 1.3859602423 0.7747213023 0.3394279206 C3 -0.1201610000 2 H7_1 H 1.2826395259 0.5918818642 0.3177067562 H 0.1201610000 0 O0_1 O 1.2829658361 0.5306661649 0.6167509968 O1 -0.3770620000 2 O1_1 O 1.3902874960 0.7226722899 0.6346499452 O1 -0.3770620000 2 C5_1 C 1.4387144575 0.8553784610 0.3950606498 C3 -0.1201610000 2 H4_1 H 1.4589772950 0.8683082347 0.5221855112 H 0.1201610000 0 H6_1 H 1.3984494605 0.8069354275 0.2747062227 H 0.1201610000 0 H5_1 H 1.4944912517 0.9510473738 0.3744561145 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_955 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.7266050352 _cell_length_b 7.1141189008 _cell_length_c 18.9465968008 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.3821906547 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9307035947 0.8110402588 0.8897486217 S2 -0.0456008000 3 C8_0 C -0.9527367364 0.7902125469 0.9754923046 C3 0.4517458000 2 C11_0 C -1.0200910825 0.7365665290 0.8518920435 C3 0.0995224000 2 N0_0 N -0.9057882795 0.8189933310 1.0379410990 N -0.5066723000 2 C9_0 C -1.0280422971 0.7268468917 0.9740860672 C3 -0.4854364000 2 C1_0 C -1.0386768131 0.7229084422 0.7730451883 C4 -0.1639421000 3 C10_0 C -1.0650440796 0.6966595698 0.9035625002 C3 -0.1193350000 2 C2_0 C -0.8346046639 0.8951628453 1.0532074754 C3 0.4659746000 2 H0_0 H -0.9267751999 0.7773628712 1.0842148633 H 0.3325750000 0 C0_0 C -1.0628416801 0.6986488976 1.0360759097 C2 0.5043514000 1 H1_0 H -1.0678535026 0.8493553866 0.7499053953 H 0.0677642000 0 H2_0 H -1.0762708571 0.6021255015 0.7596121253 H 0.0677642000 0 H3_0 H -0.9877097881 0.7043682712 0.7466208570 H 0.0677642000 0 H8_0 H -1.1233069876 0.6463877460 0.8921263099 H 0.1201610000 0 C3_0 C -0.8004311952 0.9115017763 1.1259702568 C3 -0.3694294000 2 C7_0 C -0.7912232217 0.9613553385 1.0007712614 C3 -0.1393062000 2 N2_0 N -1.0921602381 0.6776178854 1.0875446664 N -0.4826460000 1 N1_0 N -0.8387931800 0.8549932776 1.1843683269 N 0.6580224000 2 C4_0 C -0.7259264426 0.9800900086 1.1430631992 C3 -0.0094750000 2 C6_0 C -0.7179933247 1.0286977410 1.0188020328 C3 -0.1201610000 2 H7_0 H -0.8153302815 0.9584831349 0.9450747284 H 0.1201610000 0 O0_0 O -0.8107135689 0.8920045275 1.2465471062 O1 -0.3770620000 2 O1_0 O -0.9010069207 0.7644331930 1.1720393442 O1 -0.3770620000 2 C5_0 C -0.6842314788 1.0356069311 1.0900192137 C3 -0.1201610000 2 H4_0 H -0.7009824815 0.9838179754 1.1985594261 H 0.1201610000 0 H6_0 H -0.6854036562 1.0753349941 0.9770043248 H 0.1201610000 0 H5_0 H -0.6259068414 1.0837981958 1.1032573490 H 0.1201610000 0 H3_1 H -0.8042563976 1.0131690187 0.8100828501 H 0.0677642000 0 C1_1 C -0.7650449997 1.1324597384 0.8084812005 C4 -0.1639421000 3 C11_1 C -0.7018392303 1.0884937567 0.7663500086 C3 0.0995224000 2 H1_1 H -0.7984047008 1.2549406954 0.7874566469 H 0.0677642000 0 H2_1 H -0.7410358333 1.1663761254 0.8632284784 H 0.0677642000 0 S0_1 S -0.7206068744 1.0147756191 0.6783836593 S2 -0.0456008000 3 C10_1 C -0.6252608340 1.1011210639 0.7868055176 C3 -0.1193350000 2 C8_1 C -0.6251793064 1.0012815816 0.6679658811 C3 0.4517458000 2 C9_1 C -0.5809308557 1.0530820260 0.7316019916 C3 -0.4854364000 2 H8_1 H -0.6004353118 1.1462595921 0.8395783320 H 0.1201610000 0 N0_1 N -0.5950113606 0.9342209592 0.6097353613 N -0.5066723000 2 C0_1 C -0.5007752885 1.0572326665 0.7394827043 C2 0.5043514000 1 C2_1 C -0.6257556475 0.9150491052 0.5399841615 C3 0.4659746000 2 H0_1 H -0.5395823284 0.8853191617 0.6180302824 H 0.3325750000 0 N2_1 N -0.4341918473 1.0616546892 0.7456646184 N -0.4826460000 1 C3_1 C -0.5837084715 0.8243243701 0.4897211225 C3 -0.3694294000 2 C7_1 C -0.6985849349 0.9840604056 0.5133126561 C3 -0.1393062000 2 N1_1 N -0.5082805709 0.7527022016 0.5087817346 N 0.6580224000 2 C4_1 C -0.6147490867 0.8051790071 0.4179747761 C3 -0.0094750000 2 C6_1 C -0.7280371473 0.9640996796 0.4423992182 C3 -0.1201610000 2 H7_1 H -0.7314479417 1.0593771455 0.5489377145 H 0.1201610000 0 O0_1 O -0.4748087604 0.6749057849 0.4628041322 O1 -0.3770620000 2 O1_1 O -0.4765175744 0.7717393760 0.5723548504 O1 -0.3770620000 2 C5_1 C -0.6863201106 0.8735298528 0.3940402116 C3 -0.1201610000 2 H4_1 H -0.5803860348 0.7370975075 0.3818667961 H 0.1201610000 0 H6_1 H -0.7843625968 1.0210440539 0.4241411817 H 0.1201610000 0 H5_1 H -0.7094658626 0.8594928884 0.3382689431 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 8.6568664511 _cell_length_b 11.7578690393 _cell_length_c 12.5104310185 _cell_angle_alpha 86.4253455522 _cell_angle_beta 81.0916084811 _cell_angle_gamma 105.8886760533 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0946130937 0.3324510072 0.0668949024 S2 -0.0456008000 3 C8_0 C 0.0240001268 0.3121605500 -0.0545941749 C3 0.4517458000 2 C11_0 C 0.2275580399 0.4725614731 0.0172096614 C3 0.0995224000 2 N0_0 N -0.0962239309 0.2178999745 -0.0764066590 N -0.5066723000 2 C9_0 C 0.1046009152 0.4111335815 -0.1313159299 C3 -0.4854364000 2 C1_0 C 0.3318626625 0.5459171204 0.0865518367 C4 -0.1639421000 3 C10_0 C 0.2187608117 0.5010911344 -0.0887413929 C3 -0.1193350000 2 C2_0 C -0.1692837618 0.1057817706 -0.0233810108 C3 0.4659746000 2 H0_0 H -0.1387776117 0.2280203532 -0.1484566880 H 0.3325750000 0 C0_0 C 0.0767851165 0.4211518724 -0.2388741884 C2 0.5043514000 1 H1_0 H 0.4041254549 0.4959985124 0.1234684871 H 0.0677642000 0 H2_0 H 0.2588423220 0.5758002597 0.1530061993 H 0.0677642000 0 H3_0 H 0.4155380553 0.6248169181 0.0357972097 H 0.0677642000 0 H8_0 H 0.2932068768 0.5840224216 -0.1361320984 H 0.1201610000 0 C3_0 C -0.2895439337 0.0222949679 -0.0687137962 C3 -0.3694294000 2 C7_0 C -0.1291516550 0.0650731279 0.0743563747 C3 -0.1393062000 2 N2_0 N 0.0562454200 0.4322850949 -0.3289158345 N -0.4826460000 1 N1_0 N -0.3470542363 0.0527360792 -0.1652937844 N 0.6580224000 2 C4_0 C -0.3572527732 -0.0953949717 -0.0195236207 C3 -0.0094750000 2 C6_0 C -0.1997851060 -0.0505473892 0.1227845358 C3 -0.1201610000 2 H7_0 H -0.0367133364 0.1236327558 0.1114859903 H 0.1201610000 0 O0_0 O -0.2885691912 0.1575956593 -0.2139627366 O1 -0.3770620000 2 O1_0 O -0.4535045936 -0.0231672720 -0.1992641681 O1 -0.3770620000 2 C5_0 C -0.3134968436 -0.1320691244 0.0754967262 C3 -0.1201610000 2 H4_0 H -0.4428625834 -0.1559818333 -0.0598279151 H 0.1201610000 0 H6_0 H -0.1628879848 -0.0783481363 0.1973097516 H 0.1201610000 0 H5_0 H -0.3667370828 -0.2233537282 0.1132889384 H 0.1201610000 0 H6_1 H -0.2390763621 0.2049676109 0.2732032723 H 0.1201610000 0 C6_1 C -0.1981173309 0.1808298239 0.3472771743 C3 -0.1201610000 2 C5_1 C -0.0790067605 0.2646241086 0.3885613758 C3 -0.1201610000 2 C7_1 C -0.2684366690 0.0669385524 0.3998527198 C3 -0.1393062000 2 C4_1 C -0.0304648364 0.2319196181 0.4830270999 C3 -0.0094750000 2 H5_1 H -0.0282198953 0.3551378277 0.3486597535 H 0.1201610000 0 C2_1 C -0.2218831143 0.0303201929 0.4966744392 C3 0.4659746000 2 H7_1 H -0.3631441761 0.0064896177 0.3659510367 H 0.1201610000 0 C3_1 C -0.0983578317 0.1162776734 0.5370408083 C3 -0.3694294000 2 H4_1 H 0.0583644813 0.2945814214 0.5195217876 H 0.1201610000 0 N0_1 N -0.2882084074 -0.0810967973 0.5518208440 N -0.5066723000 2 N1_1 N -0.0370456547 0.0899250362 0.6328387940 N 0.6580224000 2 C8_1 C -0.3951816343 -0.1815369415 0.5282594492 C3 0.4517458000 2 H0_1 H -0.2424318826 -0.0878469285 0.6232012871 H 0.3325750000 0 O0_1 O -0.0980594342 -0.0113172260 0.6881489292 O1 -0.3770620000 2 O1_1 O 0.0763314974 0.1666708207 0.6602447437 O1 -0.3770620000 2 S0_1 S -0.4745786482 -0.2028213926 0.4102366040 S2 -0.0456008000 3 C9_1 C -0.4546430164 -0.2859328822 0.6011969211 C3 -0.4854364000 2 C11_1 C -0.5847697630 -0.3495587080 0.4563372776 C3 0.0995224000 2 C0_1 C -0.4175245152 -0.2937895684 0.7064412488 C2 0.5043514000 1 C10_1 C -0.5614232459 -0.3803547725 0.5584657420 C3 -0.1193350000 2 C1_1 C -0.6883446513 -0.4240021500 0.3875223523 C4 -0.1639421000 3 N2_1 N -0.3902847235 -0.3009515395 0.7951721343 N -0.4826460000 1 H8_1 H -0.6211275398 -0.4677472874 0.6029036977 H 0.1201610000 0 H1_1 H -0.7788183445 -0.3829216577 0.3628415888 H 0.0677642000 0 H2_1 H -0.6151487077 -0.4407099230 0.3133613917 H 0.0677642000 0 H3_1 H -0.7553765372 -0.5099699255 0.4344508011 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_957 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.9212060126 _cell_length_b 9.2553077058 _cell_length_c 28.9027739386 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.3084726412 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6163938877 0.1612010103 -0.5358070580 S2 -0.0456008000 3 C8_0 C -0.6758843274 0.2907626526 -0.5756989059 C3 0.4517458000 2 C11_0 C -0.7840515477 0.0656625064 -0.5408432714 C3 0.0995224000 2 N0_0 N -0.5901143522 0.4001477267 -0.5925481112 N -0.5066723000 2 C9_0 C -0.8234982111 0.2606384443 -0.5915020463 C3 -0.4854364000 2 C1_0 C -0.8043669228 -0.0683748614 -0.5133314145 C4 -0.1639421000 3 C10_0 C -0.8821763118 0.1320133029 -0.5715219340 C3 -0.1193350000 2 C2_0 C -0.4532845485 0.4533466376 -0.5773419666 C3 0.4659746000 2 H0_0 H -0.6305229467 0.4530434151 -0.6219846678 H 0.3325750000 0 C0_0 C -0.9067516668 0.3459262062 -0.6236895003 C2 0.5043514000 1 H1_0 H -0.7892536787 -0.0474584726 -0.4760134015 H 0.0677642000 0 H2_0 H -0.7247021987 -0.1526199277 -0.5228884740 H 0.0677642000 0 H3_0 H -0.9177138152 -0.1111170028 -0.5202803011 H 0.0677642000 0 H8_0 H -0.9940132664 0.0905513381 -0.5801236618 H 0.1201610000 0 C3_0 C -0.3735933703 0.5548419053 -0.6046943364 C3 -0.3694294000 2 C7_0 C -0.3843286738 0.4134923282 -0.5343782352 C3 -0.1393062000 2 N2_0 N -0.9797342241 0.4140572515 -0.6503041618 N -0.4826460000 1 N1_0 N -0.4311674680 0.6057926181 -0.6488375090 N 0.6580224000 2 C4_0 C -0.2336007461 0.6089479230 -0.5889330160 C3 -0.0094750000 2 C6_0 C -0.2465134767 0.4689097638 -0.5193452053 C3 -0.1201610000 2 H7_0 H -0.4433801803 0.3425004554 -0.5113236821 H 0.1201610000 0 O0_0 O -0.5605734576 0.5673675765 -0.6633489019 O1 -0.3770620000 2 O1_0 O -0.3524863733 0.6873782134 -0.6723312835 O1 -0.3770620000 2 C5_0 C -0.1694849455 0.5669358966 -0.5467802918 C3 -0.1201610000 2 H4_0 H -0.1778316649 0.6863261914 -0.6105504962 H 0.1201610000 0 H6_0 H -0.2013678907 0.4366557158 -0.4852388881 H 0.1201610000 0 H5_0 H -0.0613044214 0.6111996910 -0.5352164939 H 0.1201610000 0 O0_1 O -0.4605687170 -0.1081936201 -0.5973062970 O1 -0.3770620000 2 N1_1 N -0.3603271341 -0.0239075750 -0.6114659340 N 0.6580224000 2 O1_1 O -0.2287404399 -0.0291379045 -0.5950321087 O1 -0.3770620000 2 C3_1 C -0.3980154841 0.0795299417 -0.6468852462 C3 -0.3694294000 2 C2_1 C -0.5386063591 0.0766441439 -0.6728883148 C3 0.4659746000 2 C4_1 C -0.2891639917 0.1844246651 -0.6558869666 C3 -0.0094750000 2 N0_1 N -0.6467799424 -0.0211497625 -0.6620512119 N -0.5066723000 2 C7_1 C -0.5557918940 0.1770112480 -0.7095718915 C3 -0.1393062000 2 C5_1 C -0.3128860651 0.2853504976 -0.6905897880 C3 -0.1201610000 2 H4_1 H -0.1855923343 0.1839685852 -0.6348305081 H 0.1201610000 0 C8_1 C -0.7893404829 -0.0447556059 -0.6799724729 C3 0.4517458000 2 H0_1 H -0.6123077376 -0.0843721765 -0.6339732133 H 0.3325750000 0 C6_1 C -0.4461819700 0.2783965096 -0.7180382073 C3 -0.1201610000 2 H7_1 H -0.6556449564 0.1746625090 -0.7323421762 H 0.1201610000 0 H5_1 H -0.2274884499 0.3666510960 -0.6965027262 H 0.1201610000 0 S0_1 S -0.8831441549 0.0508252901 -0.7236399854 S2 -0.0456008000 3 C9_1 C -0.8834311174 -0.1522345683 -0.6628861454 C3 -0.4854364000 2 H6_1 H -0.4650784631 0.3533878764 -0.7467439699 H 0.1201610000 0 C11_1 C -1.0461628405 -0.0505757634 -0.7194255771 C3 0.0995224000 2 C0_1 C -0.8393711448 -0.2419217468 -0.6253470169 C2 0.5043514000 1 C10_1 C -1.0282062748 -0.1539442801 -0.6857897903 C3 -0.1193350000 2 C1_1 C -1.1793802786 -0.0208705787 -0.7507245419 C4 -0.1639421000 3 N2_1 N -0.8012914310 -0.3137130648 -0.5936380622 N -0.4826460000 1 H8_1 H -1.1164717685 -0.2293643131 -0.6773223538 H 0.1201610000 0 H1_1 H -1.1645292053 -0.0658174980 -0.7853919839 H 0.0677642000 0 H2_1 H -1.2006351599 0.0951865806 -0.7550750225 H 0.0677642000 0 H3_1 H -1.2790590673 -0.0695760495 -0.7361249484 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_958 _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 8.1412269389 _cell_length_b 13.1260412651 _cell_length_c 22.7374057973 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5014873570 0.6374677627 0.4081042645 S2 -0.0456008000 3 C8_0 C 0.7038481610 0.6199098990 0.3876203925 C3 0.4517458000 2 C11_0 C 0.5477224991 0.6330128928 0.4828483942 C3 0.0995224000 2 N0_0 N 0.7665354502 0.6176277125 0.3316688549 N -0.5066723000 2 C9_0 C 0.8028197580 0.6085954876 0.4378165669 C3 -0.4854364000 2 C1_0 C 0.4177540348 0.6498304038 0.5279956779 C4 -0.1639421000 3 C10_0 C 0.7117771350 0.6164368512 0.4912301625 C3 -0.1193350000 2 C2_0 C 0.6933659739 0.6230078946 0.2775628902 C3 0.4659746000 2 H0_0 H 0.8930086727 0.6103994632 0.3277795640 H 0.3325750000 0 C0_0 C 0.9733075762 0.5917248202 0.4351746524 C2 0.5043514000 1 H1_0 H 0.3867729519 0.7312198813 0.5314402855 H 0.0677642000 0 H2_0 H 0.4607425809 0.6240131278 0.5712248079 H 0.0677642000 0 H3_0 H 0.3044967023 0.6086933820 0.5170045076 H 0.0677642000 0 H8_0 H 0.7682526600 0.6079155811 0.5342405699 H 0.1201610000 0 C3_0 C 0.7913737221 0.6166754302 0.2251684799 C3 -0.3694294000 2 C7_0 C 0.5221370593 0.6347954267 0.2695697982 C3 -0.1393062000 2 N2_0 N 1.1152542968 0.5774768396 0.4326773084 N -0.4826460000 1 N1_0 N 0.9669342998 0.6092980947 0.2264426262 N 0.6580224000 2 C4_0 C 0.7176180852 0.6191854349 0.1693134751 C3 -0.0094750000 2 C6_0 C 0.4523750326 0.6385036316 0.2140823435 C3 -0.1201610000 2 H7_0 H 0.4412157773 0.6403591315 0.3074510852 H 0.1201610000 0 O0_0 O 1.0411887852 0.6097129572 0.2754317378 O1 -0.3770620000 2 O1_0 O 1.0445984815 0.6032067389 0.1791957719 O1 -0.3770620000 2 C5_0 C 0.5499329969 0.6302665097 0.1633631875 C3 -0.1201610000 2 H4_0 H 0.7978772325 0.6119060790 0.1313929586 H 0.1201610000 0 H6_0 H 0.3194204229 0.6460656803 0.2102617945 H 0.1201610000 0 H5_0 H 0.4939241556 0.6319137812 0.1198814250 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_959 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8395661280 _cell_length_b 8.3313940990 _cell_length_c 19.3100317779 _cell_angle_alpha 94.6921946016 _cell_angle_beta 86.5380352114 _cell_angle_gamma 74.1026997645 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9067074169 0.4803314974 0.8871647267 S2 -0.0456008000 3 C8_0 C 0.8628959852 0.3271990619 0.9347452246 C3 0.4517458000 2 C11_0 C 1.0256036894 0.3355438719 0.8193616402 C3 0.0995224000 2 N0_0 N 0.7673421746 0.3504657442 0.9981924533 N -0.5066723000 2 C9_0 C 0.9381433390 0.1682729034 0.8979696419 C3 -0.4854364000 2 C1_0 C 1.1020302908 0.3935288648 0.7566622346 C4 -0.1639421000 3 C10_0 C 1.0323853733 0.1755391805 0.8332368182 C3 -0.1193350000 2 C2_0 C 0.6857896047 0.4917659957 1.0421392152 C3 0.4659746000 2 H0_0 H 0.7548301882 0.2433969689 1.0193492476 H 0.3325750000 0 C0_0 C 0.9102860642 0.0203490426 0.9206105890 C2 0.5043514000 1 H1_0 H 1.0029706731 0.4303536780 0.7186222796 H 0.0677642000 0 H2_0 H 1.2133664050 0.2923727386 0.7304095377 H 0.0677642000 0 H3_0 H 1.1516512147 0.5022863017 0.7702607434 H 0.0677642000 0 H8_0 H 1.1038588148 0.0643440606 0.7988258164 H 0.1201610000 0 C3_0 C 0.5962071564 0.4786146348 1.1076792636 C3 -0.3694294000 2 C7_0 C 0.6852423069 0.6550180103 1.0268779991 C3 -0.1393062000 2 N2_0 N 0.8808264660 -0.1012098041 0.9384291519 N -0.4826460000 1 N1_0 N 0.5907191326 0.3207706349 1.1310680562 N 0.6580224000 2 C4_0 C 0.5109997170 0.6230860674 1.1531522422 C3 -0.0094750000 2 C6_0 C 0.6016111102 0.7950364673 1.0726428381 C3 -0.1201610000 2 H7_0 H 0.7540391129 0.6750835866 0.9791712915 H 0.1201610000 0 O0_0 O 0.5195561434 0.3177740838 1.1903180713 O1 -0.3770620000 2 O1_0 O 0.6593143196 0.1868721222 1.0911270842 O1 -0.3770620000 2 C5_0 C 0.5130888705 0.7802495165 1.1362579289 C3 -0.1201610000 2 H4_0 H 0.4436787627 0.6060791107 1.2017364899 H 0.1201610000 0 H6_0 H 0.6069485744 0.9180915753 1.0591410374 H 0.1201610000 0 H5_0 H 0.4483332262 0.8911664119 1.1719699040 H 0.1201610000 0 H2_1 H 0.8570903294 0.8352815602 0.7843353899 H 0.0677642000 0 C1_1 C 0.8091888071 0.8232873305 0.7322882301 C4 -0.1639421000 3 C11_1 C 0.9249408251 0.8699461990 0.6775144669 C3 0.0995224000 2 H1_1 H 0.6722421133 0.9048722709 0.7343052526 H 0.0677642000 0 H3_1 H 0.8025261266 0.6940264314 0.7215979499 H 0.0677642000 0 S0_1 S 1.0472118320 0.7197967678 0.6120783118 S2 -0.0456008000 3 C10_1 C 0.9500925392 1.0235684395 0.6687399203 C3 -0.1193350000 2 C8_1 C 1.1333245255 0.8616704338 0.5719314568 C3 0.4517458000 2 C9_1 C 1.0682498697 1.0213964161 0.6092549440 C3 -0.4854364000 2 H8_1 H 0.8849868440 1.1367505272 0.7031146355 H 0.1201610000 0 N0_1 N 1.2470851496 0.8324890708 0.5126688868 N -0.5066723000 2 C0_1 C 1.1140987703 1.1623122953 0.5873902794 C2 0.5043514000 1 C2_1 C 1.3123010735 0.6940211247 0.4652629900 C3 0.4659746000 2 H0_1 H 1.2904006089 0.9328079405 0.4981110600 H 0.3325750000 0 N2_1 N 1.1533887490 1.2776699953 0.5676588638 N -0.4826460000 1 C3_1 C 1.4136205644 0.7048563521 0.4022567881 C3 -0.3694294000 2 C7_1 C 1.2841836757 0.5368507126 0.4747256395 C3 -0.1393062000 2 N1_1 N 1.4474029370 0.8578370604 0.3849687359 N 0.6580224000 2 C4_1 C 1.4833723130 0.5630737558 0.3536824335 C3 -0.0094750000 2 C6_1 C 1.3548122159 0.3988354147 0.4263953368 C3 -0.1201610000 2 H7_1 H 1.2090086071 0.5186782345 0.5211481461 H 0.1201610000 0 O0_1 O 1.4074154281 0.9838787885 0.4303401824 O1 -0.3770620000 2 O1_1 O 1.5148719432 0.8649963771 0.3254578612 O1 -0.3770620000 2 C5_1 C 1.4559312501 0.4104194225 0.3653489530 C3 -0.1201610000 2 H4_1 H 1.5613460882 0.5772867505 0.3073453883 H 0.1201610000 0 H6_1 H 1.3331440129 0.2790938346 0.4368133917 H 0.1201610000 0 H5_1 H 1.5128492706 0.3009783664 0.3278324010 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 8.0090922506 _cell_length_b 21.6158418727 _cell_length_c 7.6581057622 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.7394560868 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3219845522 0.0705956333 -0.1598118823 S2 -0.0456008000 3 C8_0 C -0.1317730312 0.0893247044 0.0534502459 C3 0.4517458000 2 C11_0 C -0.3201122047 -0.0063507049 -0.0908940099 C3 0.0995224000 2 N0_0 N -0.0393181173 0.1447873594 0.1031357914 N -0.5066723000 2 C9_0 C -0.0712321559 0.0371151707 0.1736227334 C3 -0.4854364000 2 C1_0 C -0.4593419045 -0.0517449285 -0.2189145117 C4 -0.1639421000 3 C10_0 C -0.1793434689 -0.0166192424 0.0889143900 C3 -0.1193350000 2 C2_0 C -0.0956948254 0.2041191141 0.0443788453 C3 0.4659746000 2 H0_0 H 0.0901369510 0.1442355765 0.2208045740 H 0.3325750000 0 C0_0 C 0.0811293509 0.0404592994 0.3571883792 C2 0.5043514000 1 H1_0 H -0.4462885997 -0.0596540016 -0.3542940219 H 0.0677642000 0 H2_0 H -0.6010931860 -0.0355756693 -0.2581952985 H 0.0677642000 0 H3_0 H -0.4369109716 -0.0959763472 -0.1415376579 H 0.0677642000 0 H8_0 H -0.1557410378 -0.0611271329 0.1615586981 H 0.1201610000 0 C3_0 C 0.0228463875 0.2551798273 0.1416213412 C3 -0.3694294000 2 C7_0 C -0.2702320822 0.2185248090 -0.1080755662 C3 -0.1393062000 2 N2_0 N 0.2091218124 0.0465818775 0.5079666919 N -0.4826460000 1 N1_0 N 0.1988627809 0.2476382345 0.3065838477 N 0.6580224000 2 C4_0 C -0.0334193235 0.3162788130 0.0830064968 C3 -0.0094750000 2 C6_0 C -0.3236858706 0.2790958515 -0.1620324139 C3 -0.1201610000 2 H7_0 H -0.3667991733 0.1816526652 -0.1845426322 H 0.1201610000 0 O0_0 O 0.2614575582 0.1936678806 0.3614134211 O1 -0.3770620000 2 O1_0 O 0.2860245437 0.2944913040 0.3946095035 O1 -0.3770620000 2 C5_0 C -0.2047831051 0.3285128788 -0.0668579694 C3 -0.1201610000 2 H4_0 H 0.0634170436 0.3531519780 0.1581988071 H 0.1201610000 0 H6_0 H -0.4592361532 0.2877297294 -0.2815663456 H 0.1201610000 0 H5_0 H -0.2459871762 0.3760660799 -0.1107891924 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_961 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 38.8221825723 _cell_length_b 3.8844649099 _cell_length_c 16.2280653649 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.2656661220 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3893649696 0.5481491808 0.4130846634 S2 -0.0456008000 3 C8_0 C 0.3989686108 0.7363139292 0.5018503041 C3 0.4517458000 2 C11_0 C 0.4336596167 0.4978070197 0.3646953706 C3 0.0995224000 2 N0_0 N 0.3751547424 0.8357213451 0.5740999352 N -0.5066723000 2 C9_0 C 0.4356177449 0.7579515577 0.4930998322 C3 -0.4854364000 2 C1_0 C 0.4439357166 0.3496230421 0.2781492936 C4 -0.1639421000 3 C10_0 C 0.4549222206 0.6197774757 0.4151253858 C3 -0.1193350000 2 C2_0 C 0.3400508900 0.9145349763 0.5874095983 C3 0.4659746000 2 H0_0 H 0.3846755194 0.8661952591 0.6283817085 H 0.3325750000 0 C0_0 C 0.4512040580 0.9153698950 0.5541790487 C2 0.5043514000 1 H1_0 H 0.4255954052 0.1486605865 0.2677216215 H 0.0677642000 0 H2_0 H 0.4703073156 0.2347107612 0.2687119980 H 0.0677642000 0 H3_0 H 0.4448962920 0.5471996801 0.2290971124 H 0.0677642000 0 H8_0 H 0.4836436390 0.6199676316 0.3972990312 H 0.1201610000 0 C3_0 C 0.3201318760 1.0015342589 0.6703514348 C3 -0.3694294000 2 C7_0 C 0.3215038110 0.9189219751 0.5213884931 C3 -0.1393062000 2 N2_0 N 0.4636920514 1.0533663618 0.6047041889 N -0.4826460000 1 N1_0 N 0.3353998398 1.0107051067 0.7431059889 N 0.6580224000 2 C4_0 C 0.2840224702 1.0826887197 0.6838134231 C3 -0.0094750000 2 C6_0 C 0.2859898278 0.9982757286 0.5364994803 C3 -0.1201610000 2 H7_0 H 0.3353829498 0.8677840602 0.4566626587 H 0.1201610000 0 O0_0 O 0.3681361052 0.9507438921 0.7339637773 O1 -0.3770620000 2 O1_0 O 0.3162721648 1.0762029168 0.8139848906 O1 -0.3770620000 2 C5_0 C 0.2666881329 1.0795674318 0.6181797635 C3 -0.1201610000 2 H4_0 H 0.2704152213 1.1476311338 0.7478901511 H 0.1201610000 0 H6_0 H 0.2731713854 0.9991819912 0.4831219545 H 0.1201610000 0 H5_0 H 0.2386330587 1.1410970124 0.6298744370 H 0.1201610000 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 8.2161383708 _cell_length_b 12.9807521990 _cell_length_c 22.5890361732 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.1638756092 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2762820558 0.6386375992 -0.4741168633 S2 -0.0456008000 3 C8_0 C -0.0880686026 0.5896610425 -0.4467536929 C3 0.4517458000 2 C11_0 C -0.1905539253 0.7450227835 -0.5057176898 C3 0.0995224000 2 N0_0 N -0.0555701530 0.5012199864 -0.4145249127 N -0.5066723000 2 C9_0 C 0.0373554955 0.6548354954 -0.4622215140 C3 -0.4854364000 2 C1_0 C -0.2984754221 0.8219803484 -0.5399970022 C4 -0.1639421000 3 C10_0 C -0.0232620119 0.7429793192 -0.4952302346 C3 -0.1193350000 2 C2_0 C -0.1540314073 0.4268060163 -0.3946285622 C3 0.4659746000 2 H0_0 H 0.0671065517 0.4848356348 -0.4018627136 H 0.3325750000 0 C0_0 C 0.2035402160 0.6296473323 -0.4474289876 C2 0.5043514000 1 H1_0 H -0.4254521539 0.8167872600 -0.5293943605 H 0.0677642000 0 H2_0 H -0.2994610602 0.8102528810 -0.5882917926 H 0.0677642000 0 H3_0 H -0.2547953301 0.9005179263 -0.5297534481 H 0.0677642000 0 H8_0 H 0.0574073674 0.8027464384 -0.5089786135 H 0.1201610000 0 C3_0 C -0.0820211402 0.3404513318 -0.3616416172 C3 -0.3694294000 2 C7_0 C -0.3268125897 0.4303213702 -0.4039093653 C3 -0.1393062000 2 N2_0 N 0.3390713773 0.6030072442 -0.4347884047 N -0.4826460000 1 N1_0 N 0.0913525371 0.3278377500 -0.3489293602 N 0.6580224000 2 C4_0 C -0.1809275308 0.2634108198 -0.3401314624 C3 -0.0094750000 2 C6_0 C -0.4214624735 0.3542992848 -0.3818577114 C3 -0.1201610000 2 H7_0 H -0.3893204699 0.4946935668 -0.4273376589 H 0.1201610000 0 O0_0 O 0.1472227517 0.2494938198 -0.3218872271 O1 -0.3770620000 2 O1_0 O 0.1864112338 0.3967239677 -0.3656528014 O1 -0.3770620000 2 C5_0 C -0.3492804541 0.2696965091 -0.3501505322 C3 -0.1201610000 2 H4_0 H -0.1206299420 0.2001781026 -0.3149220275 H 0.1201610000 0 H6_0 H -0.5542312656 0.3621828492 -0.3880404613 H 0.1201610000 0 H5_0 H -0.4256875518 0.2103890642 -0.3330786648 H 0.1201610000 0 C8_1 C -0.3541564285 0.8261355408 -0.3553693435 C3 0.4517458000 2 S0_1 S -0.1498654026 0.8501113959 -0.3321779110 S2 -0.0456008000 3 N0_1 N -0.4514868110 0.7524237652 -0.3337668769 N -0.5066723000 2 C9_1 C -0.4139973702 0.8999011863 -0.3976038454 C3 -0.4854364000 2 C11_1 C -0.1443367015 0.9575434455 -0.3781573053 C3 0.0995224000 2 C2_1 C -0.4140612955 0.6619512035 -0.3041983976 C3 0.4659746000 2 H0_1 H -0.5767707397 0.7626792095 -0.3416775931 H 0.3325750000 0 C0_1 C -0.5717677218 0.8960077557 -0.4285508578 C2 0.5043514000 1 C10_1 C -0.2936753627 0.9744338988 -0.4093805140 C3 -0.1193350000 2 C1_1 C 0.0098146591 1.0160569990 -0.3822499360 C4 -0.1639421000 3 C3_1 C -0.5412644880 0.6011287210 -0.2827775416 C3 -0.3694294000 2 C7_1 C -0.2529317008 0.6233259870 -0.2941201948 C3 -0.1393062000 2 N2_1 N -0.7007137800 0.8932230340 -0.4563140185 N -0.4826460000 1 H8_1 H -0.3162425904 1.0361273822 -0.4418480154 H 0.1201610000 0 H1_1 H -0.0134442199 1.0754026961 -0.4166524948 H 0.0677642000 0 H2_1 H 0.0543731089 1.0552259898 -0.3405498038 H 0.0677642000 0 H3_1 H 0.1082215010 0.9661953980 -0.3951119650 H 0.0677642000 0 N1_1 N -0.7099135787 0.6323867139 -0.2891024796 N 0.6580224000 2 C4_1 C -0.5047163623 0.5070575616 -0.2534659449 C3 -0.0094750000 2 C6_1 C -0.2198951999 0.5308906434 -0.2648788969 C3 -0.1201610000 2 H7_1 H -0.1520465912 0.6654151786 -0.3102768451 H 0.1201610000 0 O0_1 O -0.8134657801 0.5773438594 -0.2677052195 O1 -0.3770620000 2 O1_1 O -0.7509139264 0.7161145776 -0.3155470563 O1 -0.3770620000 2 C5_1 C -0.3453899304 0.4719439185 -0.2441057764 C3 -0.1201610000 2 H4_1 H -0.6062856474 0.4632554639 -0.2391754977 H 0.1201610000 0 H6_1 H -0.0935889236 0.5039320829 -0.2591496369 H 0.1201610000 0 H5_1 H -0.3176127197 0.3983464287 -0.2222112380 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_963 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 38.0103911781 _cell_length_b 3.9507852716 _cell_length_c 15.7728937614 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.6462765105 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4144243672 -0.0119471342 -0.1525944005 S2 -0.0456008000 3 C8_0 C -0.3998392821 0.0710167271 -0.2599205115 C3 0.4517458000 2 C11_0 C -0.4534854960 -0.2007480336 -0.1725269445 C3 0.0995224000 2 N0_0 N -0.3690911522 0.2352486084 -0.2944744862 N -0.5066723000 2 C9_0 C -0.4245096434 -0.0527233111 -0.3097837149 C3 -0.4854364000 2 C1_0 C -0.4801321119 -0.3264447076 -0.0994684254 C4 -0.1639421000 3 C10_0 C -0.4547967009 -0.2067029509 -0.2586836313 C3 -0.1193350000 2 C2_0 C -0.3419520661 0.3705445465 -0.2573225971 C3 0.4659746000 2 H0_0 H -0.3650369950 0.2791740842 -0.3602261721 H 0.3325750000 0 C0_0 C -0.4198232122 -0.0207961341 -0.3998210127 C2 0.5043514000 1 H1_0 H -0.4993094547 -0.4939980463 -0.1233364765 H 0.0677642000 0 H2_0 H -0.4953495217 -0.1172922959 -0.0648881663 H 0.0677642000 0 H3_0 H -0.4671128527 -0.4654897182 -0.0528475197 H 0.0677642000 0 H8_0 H -0.4765428824 -0.3221669331 -0.2855181051 H 0.1201610000 0 C3_0 C -0.3131989525 0.5468610588 -0.3093684455 C3 -0.3694294000 2 C7_0 C -0.3404945386 0.3480822877 -0.1686514564 C3 -0.1393062000 2 N2_0 N -0.4160581315 0.0088617523 -0.4746716201 N -0.4826460000 1 N1_0 N -0.3127007666 0.6126934782 -0.3991644031 N 0.6580224000 2 C4_0 C -0.2844797858 0.6750188581 -0.2732630455 C3 -0.0094750000 2 C6_0 C -0.3121088411 0.4790368823 -0.1341650374 C3 -0.1201610000 2 H7_0 H -0.3617040956 0.2241061463 -0.1251771045 H 0.1201610000 0 O0_0 O -0.2889934653 0.7989641527 -0.4384130017 O1 -0.3770620000 2 O1_0 O -0.3365148200 0.4836238969 -0.4368155972 O1 -0.3770620000 2 C5_0 C -0.2836089545 0.6394493201 -0.1865545705 C3 -0.1201610000 2 H4_0 H -0.2632481900 0.8061600359 -0.3149613991 H 0.1201610000 0 H6_0 H -0.3122768576 0.4567962129 -0.0652382190 H 0.1201610000 0 H5_0 H -0.2612309000 0.7401745084 -0.1593924346 H 0.1201610000 0 H5_1 H -0.2423557079 0.2380420310 -0.0775393769 H 0.1201610000 0 C5_1 C -0.2197259393 0.1379674291 -0.0512589442 C3 -0.1201610000 2 C4_1 C -0.2183098840 0.1743739146 0.0351634763 C3 -0.0094750000 2 C6_1 C -0.1914831972 -0.0229457072 -0.1044266041 C3 -0.1201610000 2 C3_1 C -0.1892615681 0.0476952540 0.0702432239 C3 -0.3694294000 2 H4_1 H -0.2393567306 0.3053963200 0.0774560184 H 0.1201610000 0 C7_1 C -0.1627738620 -0.1524187714 -0.0709761636 C3 -0.1393062000 2 H6_1 H -0.1917442702 -0.0462194264 -0.1731691083 H 0.1201610000 0 N1_1 N -0.1892900737 0.1142330201 0.1598199259 N 0.6580224000 2 C2_1 C -0.1606578724 -0.1275296056 0.0173499103 C3 0.4659746000 2 H7_1 H -0.1417839731 -0.2770287218 -0.1149623318 H 0.1201610000 0 O0_1 O -0.1649795237 -0.0111432784 0.1964613370 O1 -0.3770620000 2 O1_1 O -0.2131271113 0.2971383522 0.1998911672 O1 -0.3770620000 2 N0_1 N -0.1329869315 -0.2586476493 0.0532287813 N -0.5066723000 2 C8_1 C -0.1018576016 -0.4135411850 0.0171528758 C3 0.4517458000 2 H0_1 H -0.1364443373 -0.2117792119 0.1188006715 H 0.3325750000 0 S0_1 S -0.0887320106 -0.5107226387 -0.0899565472 S2 -0.0456008000 3 C9_1 C -0.0753880244 -0.5114778589 0.0648870997 C3 -0.4854364000 2 C11_1 C -0.0478818926 -0.6698059003 -0.0729363595 C3 0.0995224000 2 C0_1 C -0.0784834245 -0.4639006538 0.1542270335 C2 0.5043514000 1 C10_1 C -0.0449071291 -0.6550312761 0.0122559836 C3 -0.1193350000 2 C1_1 C -0.0215869303 -0.7915155529 -0.1472179727 C4 -0.1639421000 3 N2_1 N -0.0809426919 -0.4232966691 0.2285366011 N -0.4826460000 1 H8_1 H -0.0214295460 -0.7398642401 0.0374704649 H 0.1201610000 0 H1_1 H 0.0016997952 -0.9013847663 -0.1245361073 H 0.0677642000 0 H2_1 H -0.0120427629 -0.5833271440 -0.1913088378 H 0.0677642000 0 H3_1 H -0.0334918328 -0.9816860819 -0.1847600963 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 14.0650963897 _cell_length_b 9.0517322555 _cell_length_c 18.9495907431 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.2186117164 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1378802202 -0.0424452861 -0.2200047002 S2 -0.0456008000 3 C8_0 C -0.1644423421 0.1428965258 -0.2054808220 C3 0.4517458000 2 C11_0 C -0.1966603867 -0.0931481993 -0.1352107511 C3 0.0995224000 2 N0_0 N -0.1341233914 0.2585377101 -0.2506380895 N -0.5066723000 2 C9_0 C -0.2185867875 0.1628235580 -0.1368303566 C3 -0.4854364000 2 C1_0 C -0.1984270527 -0.2502267421 -0.1116931258 C4 -0.1639421000 3 C10_0 C -0.2355681936 0.0277926059 -0.0977259908 C3 -0.1193350000 2 C2_0 C -0.0800472804 0.2626726305 -0.3179996814 C3 0.4659746000 2 H0_0 H -0.1482394732 0.3640045284 -0.2303160032 H 0.3325750000 0 C0_0 C -0.2504443177 0.3012560099 -0.1082159252 C2 0.5043514000 1 H1_0 H -0.1263618289 -0.2880217174 -0.1044690099 H 0.0677642000 0 H2_0 H -0.2221656287 -0.3251477948 -0.1506637444 H 0.0677642000 0 H3_0 H -0.2482899741 -0.2628514076 -0.0609194817 H 0.0677642000 0 H8_0 H -0.2732713011 0.0225362013 -0.0426614342 H 0.1201610000 0 C3_0 C -0.0481952744 0.4011239887 -0.3507249791 C3 -0.3694294000 2 C7_0 C -0.0531152566 0.1341057517 -0.3588059892 C3 -0.1393062000 2 N2_0 N -0.2773926606 0.4149235353 -0.0827196106 N -0.4826460000 1 N1_0 N -0.0718647434 0.5409909508 -0.3164494413 N 0.6580224000 2 C4_0 C 0.0081860035 0.4056833224 -0.4194052850 C3 -0.0094750000 2 C6_0 C 0.0028794319 0.1414643927 -0.4261423217 C3 -0.1201610000 2 H7_0 H -0.0781745035 0.0263836239 -0.3382719558 H 0.1201610000 0 O0_0 O -0.0457524487 0.6574128901 -0.3490373000 O1 -0.3770620000 2 O1_0 O -0.1196192911 0.5431557205 -0.2533166027 O1 -0.3770620000 2 C5_0 C 0.0340324130 0.2775193347 -0.4573445495 C3 -0.1201610000 2 H4_0 H 0.0309610521 0.5135630648 -0.4411663409 H 0.1201610000 0 H6_0 H 0.0235807411 0.0389911952 -0.4547154461 H 0.1201610000 0 H5_0 H 0.0779873148 0.2813621148 -0.5104423896 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_965 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.1075945329 _cell_length_b 9.0626739498 _cell_length_c 18.9663872161 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.8580504842 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1379067212 0.9579373969 -0.2202391841 S2 -0.0456008000 3 C8_0 C 0.1643857222 1.1430473533 -0.2056810263 C3 0.4517458000 2 C11_0 C 0.1967550920 0.9071916449 -0.1355379873 C3 0.0995224000 2 N0_0 N 0.1340147267 1.2585675407 -0.2507809420 N -0.5066723000 2 C9_0 C 0.2185525347 1.1629004384 -0.1370872926 C3 -0.4854364000 2 C1_0 C 0.1985743498 0.7502336718 -0.1121184342 C4 -0.1639421000 3 C10_0 C 0.2356169187 1.0279707293 -0.0980553732 C3 -0.1193350000 2 C2_0 C 0.0798713059 1.2627949527 -0.3180611894 C3 0.4659746000 2 H0_0 H 0.1481854107 1.3638931220 -0.2304640217 H 0.3325750000 0 C0_0 C 0.2503481488 1.3011874980 -0.1084824259 C2 0.5043514000 1 H1_0 H 0.2478249086 0.7377563089 -0.0611092042 H 0.0677642000 0 H2_0 H 0.2228829856 0.6756043877 -0.1508422865 H 0.0677642000 0 H3_0 H 0.1266146742 0.7120802026 -0.1054385335 H 0.0677642000 0 H8_0 H 0.2733581835 1.0226604019 -0.0430388633 H 0.1201610000 0 C3_0 C 0.0480646987 1.4011601474 -0.3506897671 C3 -0.3694294000 2 C7_0 C 0.0528259746 1.1344623620 -0.3588824217 C3 -0.1393062000 2 N2_0 N 0.2772310264 1.4147607853 -0.0830308651 N -0.4826460000 1 N1_0 N 0.0718432300 1.5408131245 -0.3163927671 N 0.6580224000 2 C4_0 C -0.0083986357 1.4058750608 -0.4192778399 C3 -0.0094750000 2 C6_0 C -0.0032566021 1.1419679630 -0.4261281230 C3 -0.1201610000 2 H7_0 H 0.0778382062 1.0268193269 -0.3384189605 H 0.1201610000 0 O0_0 O 0.1196779971 1.5428480091 -0.2533367317 O1 -0.3770620000 2 O1_0 O 0.0457059438 1.6571556506 -0.3488975008 O1 -0.3770620000 2 C5_0 C -0.0343830804 1.2779518966 -0.4572136350 C3 -0.1201610000 2 H4_0 H -0.0311180967 1.5136804285 -0.4409703890 H 0.1201610000 0 H6_0 H -0.0240378152 1.0396968412 -0.4547410406 H 0.1201610000 0 H5_0 H -0.0784068307 1.2819311619 -0.5102374705 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 11.9217774160 _cell_length_b 7.9248778018 _cell_length_c 15.3992343739 _cell_angle_alpha 90.0000000000 _cell_angle_beta 55.8965568209 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3473465055 0.2680282790 0.0398411477 S2 -0.0456008000 3 C8_0 C -0.3256393664 0.3487814064 -0.0727121801 C3 0.4517458000 2 C11_0 C -0.1863989447 0.3294083500 0.0033115938 C3 0.0995224000 2 N0_0 N -0.4164062248 0.3439739710 -0.1005799954 N -0.5066723000 2 C9_0 C -0.1967357891 0.4228833628 -0.1360594312 C3 -0.4854364000 2 C1_0 C -0.1389058756 0.2927843864 0.0725596450 C4 -0.1639421000 3 C10_0 C -0.1192164049 0.4091068128 -0.0917319349 C3 -0.1193350000 2 C2_0 C -0.5430351837 0.2743441674 -0.0532994444 C3 0.4659746000 2 H0_0 H -0.3859365150 0.3979647827 -0.1721016628 H 0.3325750000 0 C0_0 C -0.1531183397 0.5067907321 -0.2305383813 C2 0.5043514000 1 H1_0 H -0.1467350661 0.1580661667 0.0919528408 H 0.0677642000 0 H2_0 H -0.1980212281 0.3633654980 0.1467953296 H 0.0677642000 0 H3_0 H -0.0321939923 0.3296398705 0.0322190684 H 0.0677642000 0 H8_0 H -0.0162821530 0.4564452667 -0.1302705242 H 0.1201610000 0 C3_0 C -0.6149334952 0.2861449642 -0.1029280677 C3 -0.3694294000 2 C7_0 C -0.6100825600 0.1914655144 0.0447188662 C3 -0.1393062000 2 N2_0 N -0.1186440609 0.5773926382 -0.3086586201 N -0.4826460000 1 N1_0 N -0.5613833454 0.3733993987 -0.2000574280 N 0.6580224000 2 C4_0 C -0.7435386526 0.2127768199 -0.0570964543 C3 -0.0094750000 2 C6_0 C -0.7376750872 0.1223200253 0.0890673835 C3 -0.1201610000 2 H7_0 H -0.5631021405 0.1808380974 0.0879117789 H 0.1201610000 0 O0_0 O -0.4412494495 0.4310239584 -0.2494543036 O1 -0.3770620000 2 O1_0 O -0.6333421692 0.3928796558 -0.2346133977 O1 -0.3770620000 2 C5_0 C -0.8050791423 0.1305602538 0.0381210601 C3 -0.1201610000 2 H4_0 H -0.7915073969 0.2198697606 -0.0998233204 H 0.1201610000 0 H6_0 H -0.7851296789 0.0601538603 0.1650347858 H 0.1201610000 0 H5_0 H -0.9038518155 0.0716128078 0.0725925120 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_967 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3818917461 _cell_length_b 27.2615802726 _cell_length_c 5.6301040238 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.0613304231 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4756526874 0.3451775881 -0.3695236490 S2 -0.0456008000 3 C8_0 C -0.2559067549 0.3502993337 -0.2409453080 C3 0.4517458000 2 C11_0 C -0.4844831074 0.3077510627 -0.1248283824 C3 0.0995224000 2 N0_0 N -0.1525929976 0.3772016760 -0.3333298691 N -0.5066723000 2 C9_0 C -0.1921767867 0.3229390138 -0.0145289945 C3 -0.4854364000 2 C1_0 C -0.6529338821 0.2913679341 -0.1195601660 C4 -0.1639421000 3 C10_0 C -0.3236189351 0.2989704999 0.0476889321 C3 -0.1193350000 2 C2_0 C -0.1884562270 0.4072988636 -0.5410383340 C3 0.4659746000 2 H0_0 H -0.0227179070 0.3772044532 -0.2262590135 H 0.3325750000 0 C0_0 C -0.0178835421 0.3225440597 0.1396956039 C2 0.5043514000 1 H1_0 H -0.6563235298 0.2513793406 -0.0997303182 H 0.0677642000 0 H2_0 H -0.7577675708 0.3017401075 -0.2943416991 H 0.0677642000 0 H3_0 H -0.6778725854 0.3080916460 0.0412389484 H 0.0677642000 0 H8_0 H -0.2985940097 0.2766541158 0.2177095337 H 0.1201610000 0 C3_0 C -0.0523335508 0.4315807435 -0.5921990397 C3 -0.3694294000 2 C7_0 C -0.3558702914 0.4154499658 -0.7171547235 C3 -0.1393062000 2 N2_0 N 0.1273920242 0.3238022939 0.2677894737 N -0.4826460000 1 N1_0 N 0.1238727868 0.4278803184 -0.4280136864 N 0.6580224000 2 C4_0 C -0.0864852443 0.4606582347 -0.8108624890 C3 -0.0094750000 2 C6_0 C -0.3864064993 0.4443246147 -0.9312257575 C3 -0.1201610000 2 H7_0 H -0.4647842404 0.3984462502 -0.6883387133 H 0.1201610000 0 O0_0 O 0.1621855753 0.4035133338 -0.2231060351 O1 -0.3770620000 2 O1_0 O 0.2356771146 0.4491471359 -0.4874572820 O1 -0.3770620000 2 C5_0 C -0.2513177057 0.4672945678 -0.9803829927 C3 -0.1201610000 2 H4_0 H 0.0229918075 0.4773620403 -0.8389974225 H 0.1201610000 0 H6_0 H -0.5174419302 0.4485279384 -1.0640876447 H 0.1201610000 0 H5_0 H -0.2765226348 0.4899536531 -1.1495456703 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 11.9816712717 _cell_length_b 14.3455013324 _cell_length_c 18.0772946867 _cell_angle_alpha 90.0000000000 _cell_angle_beta 49.5918081823 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2748651843 0.0666364310 0.6117939903 S2 -0.0456008000 3 C8_0 C -1.3846843401 0.1580327639 0.6304347417 C3 0.4517458000 2 C11_0 C -1.1615604203 0.1391743896 0.6151279297 C3 0.0995224000 2 N0_0 N -1.4976153957 0.1534310441 0.6289590066 N -0.5066723000 2 C9_0 C -1.3338298056 0.2419138204 0.6391410212 C3 -0.4854364000 2 C1_0 C -1.0397049240 0.0992780680 0.6076532168 C4 -0.1639421000 3 C10_0 C -1.2060517328 0.2300350671 0.6291190595 C3 -0.1193350000 2 C2_0 C -1.5703812886 0.0777768513 0.6316995548 C3 0.4659746000 2 H0_0 H -1.5270753870 0.2146226323 0.6153534646 H 0.3325750000 0 C0_0 C -1.4092980688 0.3263621668 0.6597740217 C2 0.5043514000 1 H1_0 H -0.9774600909 0.1562700195 0.6063443850 H 0.0677642000 0 H2_0 H -0.9638845749 0.0574686311 0.5413662994 H 0.0677642000 0 H3_0 H -1.0818992919 0.0542418801 0.6702360785 H 0.0677642000 0 H8_0 H -1.1502562342 0.2870282231 0.6331262665 H 0.1201610000 0 C3_0 C -1.6507255654 0.0855263568 0.5984509084 C3 -0.3694294000 2 C7_0 C -1.5686839478 -0.0103985987 0.6655192203 C3 -0.1393062000 2 N2_0 N -1.4792146700 0.3937646865 0.6802967104 N -0.4826460000 1 N1_0 N -1.6561833148 0.1708503543 0.5593478035 N 0.6580224000 2 C4_0 C -1.7218740680 0.0079367064 0.5982747358 C3 -0.0094750000 2 C6_0 C -1.6407475055 -0.0858771070 0.6655417685 C3 -0.1201610000 2 H7_0 H -1.5149877259 -0.0187823350 0.6958588732 H 0.1201610000 0 O0_0 O -1.6181532173 0.2459342916 0.5745980894 O1 -0.3770620000 2 O1_0 O -1.6959710929 0.1690042474 0.5106597516 O1 -0.3770620000 2 C5_0 C -1.7173913463 -0.0776186698 0.6314341577 C3 -0.1201610000 2 H4_0 H -1.7801255170 0.0177307756 0.5713893677 H 0.1201610000 0 H6_0 H -1.6388675488 -0.1523954738 0.6938206700 H 0.1201610000 0 H5_0 H -1.7749587358 -0.1372251195 0.6329177031 H 0.1201610000 0 H5_1 H -1.2504954495 -0.1451107189 0.6218085780 H 0.1201610000 0 C5_1 C -1.1983219164 -0.2044811688 0.6259474464 C3 -0.1201610000 2 C4_1 C -1.2132288878 -0.2923943232 0.6021096289 C3 -0.0094750000 2 C6_1 C -1.1186392115 -0.1935932451 0.6575910483 C3 -0.1201610000 2 C3_1 C -1.1499783726 -0.3700951042 0.6097570042 C3 -0.3694294000 2 H4_1 H -1.2731691529 -0.3031826834 0.5765952664 H 0.1201610000 0 C7_1 C -1.0531090588 -0.2690467265 0.6638913082 C3 -0.1393062000 2 H6_1 H -1.1096729749 -0.1249717532 0.6792884785 H 0.1201610000 0 N1_1 N -1.1712117445 -0.4587817919 0.5836917452 N 0.6580224000 2 C2_1 C -1.0651119605 -0.3597897145 0.6393902858 C3 0.4659746000 2 H7_1 H -0.9983428389 -0.2589035748 0.6932607804 H 0.1201610000 0 O0_1 O -1.2257050412 -0.4614849675 0.5442434370 O1 -0.3770620000 2 O1_1 O -1.1335709422 -0.5325685091 0.6013473842 O1 -0.3770620000 2 N0_1 N -1.0001596287 -0.4356476242 0.6436851343 N -0.5066723000 2 C8_1 C -0.8861667433 -0.4416467283 0.6436466349 C3 0.4517458000 2 H0_1 H -1.0331154689 -0.4971808460 0.6330061210 H 0.3325750000 0 S0_1 S -0.7751112614 -0.3517536600 0.6259198811 S2 -0.0456008000 3 C9_1 C -0.8347089081 -0.5269509546 0.6493816387 C3 -0.4854364000 2 C11_1 C -0.6620292648 -0.4262678310 0.6277265164 C3 0.0995224000 2 C0_1 C -0.9021928910 -0.6118331891 0.6589118198 C2 0.5043514000 1 C10_1 C -0.7072463437 -0.5167820024 0.6399386629 C3 -0.1193350000 2 C1_1 C -0.5384236280 -0.3882542250 0.6191507860 C4 -0.1639421000 3 N2_1 N -0.9632074843 -0.6803819833 0.6678639013 N -0.4826460000 1 H8_1 H -0.6513786608 -0.5746074911 0.6427172352 H 0.1201610000 0 H1_1 H -0.4794600175 -0.4461382632 0.6197822766 H 0.0677642000 0 H2_1 H -0.4612120717 -0.3483635899 0.5517395723 H 0.0677642000 0 H3_1 H -0.5780751850 -0.3417345926 0.6802818717 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_969 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8441288548 _cell_length_b 22.5779919427 _cell_length_c 13.6219476547 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.4958720460 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3428419703 0.1134868851 0.1971864196 S2 -0.0456008000 3 C8_0 C -0.3875729015 0.1256083804 0.3213453607 C3 0.4517458000 2 C11_0 C -0.1982471951 0.0413701060 0.2155491975 C3 0.0995224000 2 N0_0 N -0.5130348042 0.1760418977 0.3642694597 N -0.5066723000 2 C9_0 C -0.2957209538 0.0744776922 0.3743997439 C3 -0.4854364000 2 C1_0 C -0.0951239128 0.0045551335 0.1301375110 C4 -0.1639421000 3 C10_0 C -0.1884510663 0.0269479297 0.3130695929 C3 -0.1193350000 2 C2_0 C -0.5103638226 0.2338865354 0.3335627787 C3 0.4659746000 2 H0_0 H -0.6117558663 0.1720771654 0.4339705034 H 0.3325750000 0 C0_0 C -0.3036606684 0.0723146780 0.4777615665 C2 0.5043514000 1 H1_0 H 0.0769204751 0.0291479906 0.0814712965 H 0.0677642000 0 H2_0 H -0.3215599692 -0.0101861920 0.0853191757 H 0.0677642000 0 H3_0 H 0.0441929080 -0.0350333610 0.1565242794 H 0.0677642000 0 H8_0 H -0.0983483012 -0.0154684810 0.3419269499 H 0.1201610000 0 C3_0 C -0.6494757604 0.2795787324 0.3943509178 C3 -0.3694294000 2 C7_0 C -0.3685425916 0.2518257985 0.2436358480 C3 -0.1393062000 2 N2_0 N -0.3112881483 0.0719362513 0.5636276076 N -0.4826460000 1 N1_0 N -0.8075672011 0.2674023134 0.4863432146 N 0.6580224000 2 C4_0 C -0.6427612389 0.3391660968 0.3643331417 C3 -0.0094750000 2 C6_0 C -0.3669383959 0.3106512208 0.2153952739 C3 -0.1201610000 2 H7_0 H -0.2504353820 0.2194698739 0.1955295185 H 0.1201610000 0 O0_0 O -0.8274401793 0.2142771602 0.5160317056 O1 -0.3770620000 2 O1_0 O -0.9287066362 0.3089949392 0.5351227470 O1 -0.3770620000 2 C5_0 C -0.5058689939 0.3549165950 0.2754341654 C3 -0.1201610000 2 H4_0 H -0.7537888181 0.3716376624 0.4134100760 H 0.1201610000 0 H6_0 H -0.2519773095 0.3225562312 0.1459284416 H 0.1201610000 0 H5_0 H -0.5054435484 0.4007718993 0.2506374810 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_970 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 25.1255766694 _cell_length_b 3.9625717338 _cell_length_c 24.4394838001 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.9417737394 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0112041747 0.0765586593 0.6741046808 S2 -0.0456008000 3 C8_0 C 0.0503666020 0.2466941820 0.6331506285 C3 0.4517458000 2 C11_0 C -0.0422677643 0.0931826116 0.6189508105 C3 0.0995224000 2 N0_0 N 0.0907733767 0.3215907338 0.6596548486 N -0.5066723000 2 C9_0 C 0.0472718352 0.3061402034 0.5777295907 C3 -0.4854364000 2 C1_0 C -0.1009128090 -0.0110679249 0.6269477117 C4 -0.1639421000 3 C10_0 C -0.0056446104 0.2150310033 0.5706334150 C3 -0.1193350000 2 C2_0 C 0.1472546765 0.2837304029 0.6401218848 C3 0.4659746000 2 H0_0 H 0.0790022537 0.4165178463 0.7006018602 H 0.3325750000 0 C0_0 C 0.0883266915 0.4668094381 0.5343853355 C2 0.5043514000 1 H1_0 H -0.1290646112 0.1187134371 0.6633124821 H 0.0677642000 0 H2_0 H -0.1066610785 -0.2824954041 0.6355236298 H 0.0677642000 0 H3_0 H -0.1131098617 0.0496688201 0.5882967636 H 0.0677642000 0 H8_0 H -0.0164700926 0.2481425839 0.5308569227 H 0.1201610000 0 C3_0 C 0.1825375547 0.4075849035 0.6726776449 C3 -0.3694294000 2 C7_0 C 0.1729977364 0.1177998244 0.5885243039 C3 -0.1393062000 2 N2_0 N 0.1211596019 0.6053028636 0.4978226194 N -0.4826460000 1 N1_0 N 0.1614760001 0.5841459739 0.7255229256 N 0.6580224000 2 C4_0 C 0.2402755044 0.3645905777 0.6536277222 C3 -0.0094750000 2 C6_0 C 0.2299370711 0.0793936122 0.5705282706 C3 -0.1201610000 2 H7_0 H 0.1476891419 0.0126909001 0.5631065337 H 0.1201610000 0 O0_0 O 0.1943565615 0.7104283302 0.7494430561 O1 -0.3770620000 2 O1_0 O 0.1093357763 0.6104419598 0.7467842677 O1 -0.3770620000 2 C5_0 C 0.2641360258 0.2023626613 0.6027759048 C3 -0.1201610000 2 H4_0 H 0.2649158067 0.4596166368 0.6804735539 H 0.1201610000 0 H6_0 H 0.2485980072 -0.0527372140 0.5307595688 H 0.1201610000 0 H5_0 H 0.3087135226 0.1658467782 0.5876657774 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_971 _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 10.4079377858 _cell_length_b 8.1605204644 _cell_length_c 14.3067616388 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.0896448561 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6003137702 0.8267819643 0.5673361593 S2 -0.0456008000 3 C8_0 C -0.6483254795 0.6239556655 0.5532875174 C3 0.4517458000 2 C11_0 C -0.4452188737 0.7788395821 0.6399472278 C3 0.0995224000 2 N0_0 N -0.7639354443 0.5631423107 0.4960738021 N -0.5066723000 2 C9_0 C -0.5475151411 0.5227286495 0.6064466775 C3 -0.4854364000 2 C1_0 C -0.3473075603 0.9100233947 0.6789266277 C4 -0.1639421000 3 C10_0 C -0.4326838578 0.6132187103 0.6538037074 C3 -0.1193350000 2 C2_0 C -0.8745348197 0.6394796070 0.4420894474 C3 0.4659746000 2 H0_0 H -0.7712413778 0.4368315841 0.4888620212 H 0.3325750000 0 C0_0 C -0.5619704037 0.3518355177 0.6134991082 C2 0.5043514000 1 H1_0 H -0.2557336012 0.8539459862 0.7210737557 H 0.0677642000 0 H2_0 H -0.3855348971 0.9953086381 0.7252003571 H 0.0677642000 0 H3_0 H -0.3233830826 0.9825222506 0.6207126036 H 0.0677642000 0 H8_0 H -0.3441637287 0.5564483319 0.6981000293 H 0.1201610000 0 C3_0 C -0.9821482623 0.5444441947 0.3859875331 C3 -0.3694294000 2 C7_0 C -0.8914683166 0.8115516758 0.4390762925 C3 -0.1393062000 2 N2_0 N -0.5767055690 0.2104193944 0.6203902291 N -0.4826460000 1 N1_0 N -0.9793913906 0.3690849086 0.3813076647 N 0.6580224000 2 C4_0 C -1.0979340439 0.6213037822 0.3328391870 C3 -0.0094750000 2 C6_0 C -1.0053318089 0.8845049949 0.3847453820 C3 -0.1201610000 2 H7_0 H -0.8148843403 0.8902370735 0.4815427644 H 0.1201610000 0 O0_0 O -0.8774675342 0.2924830829 0.4269478347 O1 -0.3770620000 2 O1_0 O -1.0781273564 0.2946875746 0.3326562353 O1 -0.3770620000 2 C5_0 C -1.1103456877 0.7893958113 0.3314874976 C3 -0.1201610000 2 H4_0 H -1.1767829035 0.5425943022 0.2933382622 H 0.1201610000 0 H6_0 H -1.0127006019 1.0177757615 0.3840333628 H 0.1201610000 0 H5_0 H -1.2009428881 0.8468957465 0.2907602147 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_972 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.3724074846 _cell_length_b 15.1454054874 _cell_length_c 8.7532687842 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.4065475873 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0066276059 0.6705818484 -0.4076537737 S2 -0.0456008000 3 C8_0 C 0.1089965896 0.7420637886 -0.5074616392 C3 0.4517458000 2 C11_0 C -0.1095163940 0.7564141468 -0.3262590315 C3 0.0995224000 2 N0_0 N 0.2205045556 0.7201112304 -0.6083090774 N -0.5066723000 2 C9_0 C 0.0676992628 0.8298242426 -0.4771015896 C3 -0.4854364000 2 C1_0 C -0.2371140342 0.7368303375 -0.2217042333 C4 -0.1639421000 3 C10_0 C -0.0564203491 0.8365310892 -0.3740125831 C3 -0.1193350000 2 C2_0 C 0.2887472931 0.6415716819 -0.6400071280 C3 0.4659746000 2 H0_0 H 0.2671301670 0.7709021616 -0.6736416259 H 0.3325750000 0 C0_0 C 0.1410528187 0.9019190306 -0.5468519964 C2 0.5043514000 1 H1_0 H -0.2107197701 0.6975513266 -0.1218378805 H 0.0677642000 0 H2_0 H -0.3189952979 0.7001597156 -0.2798669951 H 0.0677642000 0 H3_0 H -0.2854174751 0.7988648885 -0.1796221528 H 0.0677642000 0 H8_0 H -0.1053806767 0.8993756453 -0.3402533065 H 0.1201610000 0 C3_0 C 0.3955845978 0.6362430969 -0.7643113404 C3 -0.3694294000 2 C7_0 C 0.2608786057 0.5636989694 -0.5547297134 C3 -0.1393062000 2 N2_0 N 0.2036526226 0.9602940564 -0.6081345064 N -0.4826460000 1 N1_0 N 0.4358007835 0.7109122164 -0.8580118865 N 0.6580224000 2 C4_0 C 0.4673391301 0.5566378719 -0.7994117937 C3 -0.0094750000 2 C6_0 C 0.3336952017 0.4861199449 -0.5906975870 C3 -0.1201610000 2 H7_0 H 0.1867455639 0.5653351588 -0.4540493141 H 0.1201610000 0 O0_0 O 0.3891632901 0.7869815894 -0.8193119102 O1 -0.3770620000 2 O1_0 O 0.5161544961 0.7004635851 -0.9753379926 O1 -0.3770620000 2 C5_0 C 0.4370642338 0.4816352092 -0.7137925532 C3 -0.1201610000 2 H4_0 H 0.5493080503 0.5561418141 -0.8930089107 H 0.1201610000 0 H6_0 H 0.3122044811 0.4282142980 -0.5187910282 H 0.1201610000 0 H5_0 H 0.4956121486 0.4208199179 -0.7392190675 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_973 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.2638537190 _cell_length_b 5.5106559994 _cell_length_c 14.7980427759 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.8098174982 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7775085485 0.1265065136 -0.6697868908 S2 -0.0456008000 3 C8_0 C -0.7889948476 0.2481262103 -0.7800930662 C3 0.4517458000 2 C11_0 C -0.8614966704 -0.0913355416 -0.7136401682 C3 0.0995224000 2 N0_0 N -0.7404791252 0.4363731200 -0.8031342512 N -0.5066723000 2 C9_0 C -0.8575554211 0.1238014823 -0.8484065957 C3 -0.4854364000 2 C1_0 C -0.8875069469 -0.2650284133 -0.6488211036 C4 -0.1639421000 3 C10_0 C -0.8970556096 -0.0700755163 -0.8095041066 C3 -0.1193350000 2 C2_0 C -0.6748933318 0.5874874312 -0.7497482466 C3 0.4659746000 2 H0_0 H -0.7561792716 0.4800293397 -0.8742178003 H 0.3325750000 0 C0_0 C -0.8867991597 0.1956952601 -0.9438278259 C2 0.5043514000 1 H1_0 H -0.9342839680 -0.4016084809 -0.6904111182 H 0.0677642000 0 H2_0 H -0.9218600582 -0.1708698396 -0.6029864917 H 0.0677642000 0 H3_0 H -0.8280162581 -0.3581843850 -0.6021056473 H 0.0677642000 0 H8_0 H -0.9514033342 -0.1854039896 -0.8521302400 H 0.1201610000 0 C3_0 C -0.6407947715 0.7854969980 -0.7931187678 C3 -0.3694294000 2 C7_0 C -0.6374021188 0.5625533301 -0.6507500577 C3 -0.1393062000 2 N2_0 N -0.9117923255 0.2619804127 -1.0223032242 N -0.4826460000 1 N1_0 N -0.6730765161 0.8353905061 -0.8923679461 N 0.6580224000 2 C4_0 C -0.5733054359 0.9427922146 -0.7390594467 C3 -0.0094750000 2 C6_0 C -0.5704465221 0.7181262203 -0.5993194075 C3 -0.1201610000 2 H7_0 H -0.6615132580 0.4200284545 -0.6131020804 H 0.1201610000 0 O0_0 O -0.7269444185 0.6861030215 -0.9461178725 O1 -0.3770620000 2 O1_0 O -0.6468212363 1.0231629403 -0.9241197650 O1 -0.3770620000 2 C5_0 C -0.5373055394 0.9095112617 -0.6429891084 C3 -0.1201610000 2 H4_0 H -0.5504866974 1.0895383773 -0.7758944201 H 0.1201610000 0 H6_0 H -0.5437203904 0.6891573195 -0.5234785715 H 0.1201610000 0 H5_0 H -0.4835930742 1.0286779154 -0.6019599961 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_974 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.4368004869 _cell_length_b 7.9672297349 _cell_length_c 14.3087409345 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.3658692942 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3878976146 0.0186935857 0.6467165945 S2 -0.0456008000 3 C8_0 C 0.3176519787 -0.1710525417 0.5894874847 C3 0.4517458000 2 C11_0 C 0.5210054192 -0.0294725743 0.6413243585 C3 0.0995224000 2 N0_0 N 0.1982269762 -0.2183296241 0.5590898451 N -0.5066723000 2 C9_0 C 0.3969142696 -0.2675576115 0.5677909107 C3 -0.4854364000 2 C1_0 C 0.6267891910 0.0917546958 0.6830490301 C4 -0.1639421000 3 C10_0 C 0.5117520445 -0.1848185363 0.5972707736 C3 -0.1193350000 2 C2_0 C 0.1199009146 -0.1665282939 0.5946882080 C3 0.4659746000 2 H0_0 H 0.1556517887 -0.3065451614 0.4978488455 H 0.3325750000 0 C0_0 C 0.3638864262 -0.4283299548 0.5204679391 C2 0.5043514000 1 H1_0 H 0.5943953250 0.2224067532 0.6710862712 H 0.0677642000 0 H2_0 H 0.6775145797 0.0738997169 0.6395018010 H 0.0677642000 0 H3_0 H 0.6930147503 0.0711646707 0.7695450410 H 0.0677642000 0 H8_0 H 0.5834969959 -0.2407555439 0.5848858565 H 0.1201610000 0 C3_0 C -0.0077127715 -0.2192708861 0.5395828892 C3 -0.3694294000 2 C7_0 C 0.1593002040 -0.0627151632 0.6864119780 C3 -0.1393062000 2 N2_0 N 0.3351551460 -0.5616419253 0.4808452179 N -0.4826460000 1 N1_0 N -0.0605998204 -0.3200880699 0.4434213599 N 0.6580224000 2 C4_0 C -0.0879439168 -0.1729517937 0.5775647036 C3 -0.0094750000 2 C6_0 C 0.0787216150 -0.0176522647 0.7222854059 C3 -0.1201610000 2 H7_0 H 0.2555825508 -0.0202263370 0.7316433191 H 0.1201610000 0 O0_0 O 0.0108956903 -0.3853100708 0.4141667201 O1 -0.3770620000 2 O1_0 O -0.1753363791 -0.3415644802 0.3902352149 O1 -0.3770620000 2 C5_0 C -0.0456006761 -0.0730316872 0.6683814851 C3 -0.1201610000 2 H4_0 H -0.1829007304 -0.2209646928 0.5343934568 H 0.1201610000 0 H6_0 H 0.1140528274 0.0595019766 0.7947948695 H 0.1201610000 0 H5_0 H -0.1064574074 -0.0407041748 0.6997670528 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_975 _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 39.4945946843 _cell_length_b 31.4338592189 _cell_length_c 3.8596891420 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3934205998 -0.4575839490 0.8194994773 S2 -0.0456008000 3 C8_0 C -0.3862056773 -0.4059975348 0.9558100857 C3 0.4517458000 2 C11_0 C -0.4347623489 -0.4466094616 0.6937123900 C3 0.0995224000 2 N0_0 N -0.3564730824 -0.3895309819 1.0826827144 N -0.5066723000 2 C9_0 C -0.4152943616 -0.3811770647 0.9037012265 C3 -0.4854364000 2 C1_0 C -0.4566852490 -0.4809820116 0.5524305261 C4 -0.1639421000 3 C10_0 C -0.4424555201 -0.4048187316 0.7533902419 C3 -0.1193350000 2 C2_0 C -0.3272773196 -0.4087609191 1.1932283394 C3 0.4659746000 2 H0_0 H -0.3548811518 -0.3566981982 1.1029920576 H 0.3325750000 0 C0_0 C -0.4173860704 -0.3381690024 1.0051839149 C2 0.5043514000 1 H1_0 H -0.4661046232 -0.5018669918 0.7594975548 H 0.0677642000 0 H2_0 H -0.4431211149 -0.5012388134 0.3670969405 H 0.0677642000 0 H3_0 H -0.4784935461 -0.4668130465 0.4202653834 H 0.0677642000 0 H8_0 H -0.4671303980 -0.3911922682 0.6964239742 H 0.1201610000 0 C3_0 C -0.2984592455 -0.3835311006 1.2890113075 C3 -0.3694294000 2 C7_0 C -0.3236847757 -0.4533428010 1.2221735989 C3 -0.1393062000 2 N2_0 N -0.4191382465 -0.3027148669 1.0974016926 N -0.4826460000 1 N1_0 N -0.2986363204 -0.3379711339 1.2771360528 N 0.6580224000 2 C4_0 C -0.2681828445 -0.4028943750 1.3984883798 C3 -0.0094750000 2 C6_0 C -0.2939098847 -0.4715941088 1.3373748309 C3 -0.1201610000 2 H7_0 H -0.3446084737 -0.4743643054 1.1582387923 H 0.1201610000 0 O0_0 O -0.3259177457 -0.3186088467 1.2034148696 O1 -0.3770620000 2 O1_0 O -0.2719640570 -0.3181326854 1.3398435948 O1 -0.3770620000 2 C5_0 C -0.2656327678 -0.4465590583 1.4224104725 C3 -0.1201610000 2 H4_0 H -0.2470868848 -0.3821884454 1.4640992287 H 0.1201610000 0 H6_0 H -0.2931965081 -0.5060673129 1.3645326745 H 0.1201610000 0 H5_0 H -0.2420021015 -0.4610716925 1.5062922927 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 14.4314993873 _cell_length_b 7.7784588176 _cell_length_c 23.2702025473 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.0344897737 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2493868398 0.9722401760 0.0841608556 S2 -0.0456008000 3 C8_0 C -0.3557128245 1.1007433428 0.0626279299 C3 0.4517458000 2 C11_0 C -0.2329276906 0.9637825413 0.1623808217 C3 0.0995224000 2 N0_0 N -0.4121961636 1.1661868304 0.0039287988 N -0.5066723000 2 C9_0 C -0.3780211472 1.1338436306 0.1149963135 C3 -0.4854364000 2 C1_0 C -0.1469405454 0.8652396649 0.2094560526 C4 -0.1639421000 3 C10_0 C -0.3068884758 1.0556256704 0.1712202277 C3 -0.1193350000 2 C2_0 C -0.4005657733 1.1554169139 -0.0515596497 C3 0.4659746000 2 H0_0 H -0.4738967501 1.2422958278 -0.0008310856 H 0.3325750000 0 C0_0 C -0.4622740243 1.2321826388 0.1110961688 C2 0.5043514000 1 H1_0 H -0.1374101471 0.9013357218 0.2571272723 H 0.0677642000 0 H2_0 H -0.0758668283 0.8901787443 0.2043084699 H 0.0677642000 0 H3_0 H -0.1604572706 0.7258958414 0.2035333755 H 0.0677642000 0 H8_0 H -0.3105135890 1.0690720775 0.2167760190 H 0.1201610000 0 C3_0 C -0.4734661542 1.2337676738 -0.1075626220 C3 -0.3694294000 2 C7_0 C -0.3189290156 1.0682715770 -0.0575147033 C3 -0.1393062000 2 N2_0 N -0.5334682975 1.3124326769 0.1068305161 N -0.4826460000 1 N1_0 N -0.5610226270 1.3241545150 -0.1090679481 N 0.6580224000 2 C4_0 C -0.4621650889 1.2238367993 -0.1646040177 C3 -0.0094750000 2 C6_0 C -0.3091503964 1.0601671921 -0.1141584391 C3 -0.1201610000 2 H7_0 H -0.2611731790 1.0058730347 -0.0169595495 H 0.1201610000 0 O0_0 O -0.6259073321 1.3760629685 -0.1604274313 O1 -0.3770620000 2 O1_0 O -0.5711489427 1.3493524589 -0.0581375817 O1 -0.3770620000 2 C5_0 C -0.3810157271 1.1382413812 -0.1683846335 C3 -0.1201610000 2 H4_0 H -0.5192111663 1.2884062286 -0.2049294886 H 0.1201610000 0 H6_0 H -0.2439480676 0.9931989553 -0.1158671828 H 0.1201610000 0 H5_0 H -0.3719858430 1.1336654016 -0.2125898875 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_977 _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 10.9915484694 _cell_length_b 10.9380828278 _cell_length_c 10.9822702357 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.9271035067 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9152302787 -0.4381531543 -0.8864517553 S2 -0.0456008000 3 C8_0 C -0.7637525179 -0.3776147833 -0.8673507443 C3 0.4517458000 2 C11_0 C -0.9756418540 -0.4206324818 -1.0560908328 C3 0.0995224000 2 N0_0 N -0.6547085088 -0.3752878741 -0.7530086431 N -0.5066723000 2 C9_0 C -0.7612905100 -0.3457955561 -0.9898204982 C3 -0.4854364000 2 C1_0 C -1.1112286048 -0.4607183621 -1.1375131912 C4 -0.1639421000 3 C10_0 C -0.8824605578 -0.3705579807 -1.0958350983 C3 -0.1193350000 2 C2_0 C -0.6447544993 -0.3657937126 -0.6250599119 C3 0.4659746000 2 H0_0 H -0.5644884989 -0.3900170776 -0.7596379299 H 0.3325750000 0 C0_0 C -0.6477504457 -0.3001997143 -1.0046578412 C2 0.5043514000 1 H1_0 H -1.1836406278 -0.4278268461 -1.0983568150 H 0.0677642000 0 H2_0 H -1.1186053608 -0.5609928644 -1.1407427968 H 0.0677642000 0 H3_0 H -1.1383158480 -0.4271940550 -1.2382522652 H 0.0677642000 0 H8_0 H -0.8992981625 -0.3501904916 -1.1977905655 H 0.1201610000 0 C3_0 C -0.5237584454 -0.3933099192 -0.5197554938 C3 -0.3694294000 2 C7_0 C -0.7498214191 -0.3260886633 -0.5905113264 C3 -0.1393062000 2 N2_0 N -0.5522811080 -0.2651903155 -1.0170898236 N -0.4826460000 1 N1_0 N -0.4103893638 -0.4365628483 -0.5421502926 N 0.6580224000 2 C4_0 C -0.5109566164 -0.3794086580 -0.3884777230 C3 -0.0094750000 2 C6_0 C -0.7346536527 -0.3103430893 -0.4604514237 C3 -0.1201610000 2 H7_0 H -0.8431583985 -0.3031624932 -0.6678285052 H 0.1201610000 0 O0_0 O -0.4085595685 -0.4290331029 -0.6566336528 O1 -0.3770620000 2 O1_0 O -0.3164978122 -0.4798862905 -0.4492278269 O1 -0.3770620000 2 C5_0 C -0.6147250451 -0.3368723136 -0.3582375196 C3 -0.1201610000 2 H4_0 H -0.4172211178 -0.4028469691 -0.3123504052 H 0.1201610000 0 H6_0 H -0.8177502534 -0.2754228414 -0.4396763795 H 0.1201610000 0 H5_0 H -0.6027071703 -0.3234832665 -0.2560801302 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 32.2033676680 _cell_length_b 8.6215591193 _cell_length_c 20.5069087325 _cell_angle_alpha 90.0000000000 _cell_angle_beta 55.8956472593 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9203085623 -0.0489850401 0.9709857193 S2 -0.0456008000 3 C8_0 C -0.9347573893 0.1411562532 1.0033672648 C3 0.4517458000 2 C11_0 C -0.9119172682 -0.1018097348 1.0444709725 C3 0.0995224000 2 N0_0 N -0.9419774071 0.2609405962 0.9666179152 N -0.5066723000 2 C9_0 C -0.9338708640 0.1606484796 1.0704702877 C3 -0.4854364000 2 C1_0 C -0.8985106945 -0.2641372365 1.0499953664 C4 -0.1639421000 3 C10_0 C -0.9206004890 0.0215495607 1.0925006120 C3 -0.1193350000 2 C2_0 C -0.9467258161 0.2617115275 0.9042092719 C3 0.4659746000 2 H0_0 H -0.9413045459 0.3724964126 0.9846525815 H 0.3325750000 0 C0_0 C -0.9429723424 0.3017691281 1.1110118861 C2 0.5043514000 1 H1_0 H -0.9309233639 -0.3422668815 1.0753246846 H 0.0677642000 0 H2_0 H -0.8845715995 -0.2690235946 1.0880014200 H 0.0677642000 0 H3_0 H -0.8692900043 -0.3099388927 0.9919254305 H 0.0677642000 0 H8_0 H -0.9173765788 0.0150867772 1.1424606179 H 0.1201610000 0 C3_0 C -0.9463983416 0.4052142490 0.8682640096 C3 -0.3694294000 2 C7_0 C -0.9521161407 0.1244137788 0.8720301353 C3 -0.1393062000 2 N2_0 N -0.9497078234 0.4163452929 1.1463723672 N -0.4826460000 1 N1_0 N -0.9438514833 0.5536104288 0.8974695434 N 0.6580224000 2 C4_0 C -0.9490486931 0.4058374294 0.8021549546 C3 -0.0094750000 2 C6_0 C -0.9550275119 0.1279771333 0.8072023968 C3 -0.1201610000 2 H7_0 H -0.9549223841 0.0128316719 0.8989161481 H 0.1201610000 0 O0_0 O -0.9448101827 0.6742603013 0.8649370513 O1 -0.3770620000 2 O1_0 O -0.9408932201 0.5594283445 0.9567310040 O1 -0.3770620000 2 C5_0 C -0.9526809463 0.2686747167 0.7709036851 C3 -0.1201610000 2 H4_0 H -0.9491018547 0.5162810574 0.7767330458 H 0.1201610000 0 H6_0 H -0.9594624293 0.0184312278 0.7851523071 H 0.1201610000 0 H5_0 H -0.9547969683 0.2725881270 0.7198449960 H 0.1201610000 0 H7_1 H -0.7975495665 0.0239410488 0.8242278527 H 0.1201610000 0 C7_1 C -0.7990299605 0.1362256266 0.8496730545 C3 -0.1393062000 2 C2_1 C -0.8071077558 0.2721248652 0.8197314839 C3 0.4659746000 2 C6_1 C -0.7916788034 0.1421258366 0.9099448731 C3 -0.1201610000 2 N0_1 N -0.8139305604 0.2696393972 0.7594915059 N -0.5066723000 2 C3_1 C -0.8069118586 0.4164179414 0.8546427627 C3 -0.3694294000 2 C5_1 C -0.7919670997 0.2840077256 0.9438256697 C3 -0.1201610000 2 H6_1 H -0.7844633197 0.0345351108 0.9298380645 H 0.1201610000 0 C8_1 C -0.8173480591 0.1478985651 0.7194121350 C3 0.4517458000 2 H0_1 H -0.8175170227 0.3803604069 0.7438304623 H 0.3325750000 0 N1_1 N -0.8132839356 0.5634420985 0.8285905815 N 0.6580224000 2 C4_1 C -0.7992919917 0.4195515661 0.9157970620 C3 -0.0094750000 2 H5_1 H -0.7857014307 0.2894021735 0.9906868015 H 0.1201610000 0 S0_1 S -0.8333641245 -0.0413027042 0.7523540099 S2 -0.0456008000 3 C9_1 C -0.8128278532 0.1650983836 0.6476825353 C3 -0.4854364000 2 O0_1 O -0.8088409312 0.6853803719 0.8568745869 O1 -0.3770620000 2 O1_1 O -0.8232882151 0.5668600457 0.7769116429 O1 -0.3770620000 2 H4_1 H -0.7986749697 0.5311702457 0.9398717854 H 0.1201610000 0 C11_1 C -0.8359935283 -0.0963990549 0.6733416711 C3 0.0995224000 2 C0_1 C -0.7982927982 0.3040566542 0.6040893828 C2 0.5043514000 1 C10_1 C -0.8238832068 0.0253735471 0.6228729441 C3 -0.1193350000 2 C1_1 C -0.8492393315 -0.2585641791 0.6668883259 C4 -0.1639421000 3 N2_1 N -0.7857011517 0.4181458027 0.5665847460 N -0.4826460000 1 H8_1 H -0.8219133323 0.0166923246 0.5683375540 H 0.1201610000 0 H1_1 H -0.8821889763 -0.2997742309 0.7229171947 H 0.0677642000 0 H2_1 H -0.8184214688 -0.3395194792 0.6498192027 H 0.0677642000 0 H3_1 H -0.8575530656 -0.2650488955 0.6219319439 H 0.0677642000 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 3.9638842930 _cell_length_b 32.8060772875 _cell_length_c 10.0494088795 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.7870376841 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2743391470 0.3903294268 0.3160564804 S2 -0.0456008000 3 C8_0 C -0.4212029259 0.4004052370 0.1302943573 C3 0.4517458000 2 C11_0 C -0.0177315018 0.4352529374 0.3701397968 C3 0.0995224000 2 N0_0 N -0.6559821277 0.3773063150 0.0117942395 N -0.5066723000 2 C9_0 C -0.2657404637 0.4372887669 0.1129321861 C3 -0.4854364000 2 C1_0 C 0.1987640714 0.4452509322 0.5295186208 C4 -0.1639421000 3 C10_0 C -0.0413370403 0.4568191028 0.2499173612 C3 -0.1193350000 2 C2_0 C -0.8401698143 0.3415365485 0.0031793290 C3 0.4659746000 2 H0_0 H -0.7183647433 0.3888489674 -0.0923789192 H 0.3325750000 0 C0_0 C -0.3083273624 0.4519865508 -0.0252129574 C2 0.5043514000 1 H1_0 H 0.0238212518 0.4457629549 0.5892421776 H 0.0677642000 0 H2_0 H 0.3274772753 0.4753959590 0.5407344150 H 0.0677642000 0 H3_0 H 0.4235505895 0.4230989966 0.5869146234 H 0.0677642000 0 H8_0 H 0.0999739606 0.4856832537 0.2558643947 H 0.1201610000 0 C3_0 C -1.0790374924 0.3240193831 -0.1377414788 C3 -0.3694294000 2 C7_0 C -0.8111614930 0.3197799791 0.1295968751 C3 -0.1393062000 2 N2_0 N -0.3298198221 0.4633620160 -0.1390275132 N -0.4826460000 1 N1_0 N -1.1419654260 0.3427694000 -0.2756708446 N 0.6580224000 2 C4_0 C -1.2620357673 0.2867011486 -0.1467439830 C3 -0.0094750000 2 C6_0 C -0.9953648685 0.2832184505 0.1174420115 C3 -0.1201610000 2 H7_0 H -0.6422974085 0.3319782420 0.2392949547 H 0.1201610000 0 O0_0 O -0.9713138472 0.3755808456 -0.2740337981 O1 -0.3770620000 2 O1_0 O -1.3617729033 0.3265245747 -0.3940278244 O1 -0.3770620000 2 C5_0 C -1.2193349501 0.2658249479 -0.0211205452 C3 -0.1201610000 2 H4_0 H -1.4394164870 0.2751628261 -0.2567197682 H 0.1201610000 0 H6_0 H -0.9667677390 0.2679081880 0.2180954819 H 0.1201610000 0 H5_0 H -1.3581935798 0.2367144980 -0.0281551424 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_980 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8974256102 _cell_length_b 14.0597138168 _cell_length_c 21.2047213908 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.4699706340 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9430070743 0.7126870338 -0.1266605870 S2 -0.0456008000 3 C8_0 C -0.9282659529 0.8345784452 -0.1363446249 C3 0.4517458000 2 C11_0 C -0.7948212016 0.7186166680 -0.0518202609 C3 0.0995224000 2 N0_0 N -1.0358102264 0.8832501020 -0.1874660330 N -0.5066723000 2 C9_0 C -0.8130381194 0.8778972037 -0.0822767404 C3 -0.4854364000 2 C1_0 C -0.7289320041 0.6286434909 -0.0173777490 C4 -0.1639421000 3 C10_0 C -0.7394156201 0.8107623357 -0.0344891106 C3 -0.1193350000 2 C2_0 C -1.0901387693 0.8512239891 -0.2471131277 C3 0.4659746000 2 H0_0 H -1.1066882632 0.9536750046 -0.1811000692 H 0.3325750000 0 C0_0 C -0.7659634073 0.9769698358 -0.0766134038 C2 0.5043514000 1 H1_0 H -0.9638927492 0.5860033118 -0.0077792835 H 0.0677642000 0 H2_0 H -0.6296662363 0.6454761747 0.0282447118 H 0.0677642000 0 H3_0 H -0.5397656670 0.5837051743 -0.0447633096 H 0.0677642000 0 H8_0 H -0.6409225631 0.8323033273 0.0099883475 H 0.1201610000 0 C3_0 C -1.2551098593 0.9105838638 -0.2906219251 C3 -0.3694294000 2 C7_0 C -0.9846970139 0.7602284495 -0.2691726172 C3 -0.1393062000 2 N2_0 N -0.7213131035 1.0589824695 -0.0722380468 N -0.4826460000 1 N1_0 N -1.3878039699 1.0029680293 -0.2736953715 N 0.6580224000 2 C4_0 C -1.3037928335 0.8787946715 -0.3521275981 C3 -0.0094750000 2 C6_0 C -1.0380754865 0.7300095359 -0.3296501823 C3 -0.1201610000 2 H7_0 H -0.8464484162 0.7131925945 -0.2393522565 H 0.1201610000 0 O0_0 O -1.3263396782 1.0383884781 -0.2208794171 O1 -0.3770620000 2 O1_0 O -1.5651560525 1.0462707715 -0.3109044825 O1 -0.3770620000 2 C5_0 C -1.1985119533 0.7891924958 -0.3717985921 C3 -0.1201610000 2 H4_0 H -1.4327916945 0.9271361371 -0.3825696449 H 0.1201610000 0 H6_0 H -0.9503783941 0.6595525728 -0.3447285476 H 0.1201610000 0 H5_0 H -1.2392778840 0.7633451697 -0.4190230501 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_981 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.2894985353 _cell_length_b 23.6504923246 _cell_length_c 7.3065884903 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.5681256779 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0051919684 0.8069956205 -0.8855984217 S2 -0.0456008000 3 C8_0 C -0.1213594727 0.7930250706 -0.9004707398 C3 0.4517458000 2 C11_0 C -0.0204365265 0.8796837951 -0.8952877007 C3 0.0995224000 2 N0_0 N -0.1625030367 0.7408501229 -0.9056910504 N -0.5066723000 2 C9_0 C -0.1706379168 0.8439274863 -0.9121245565 C3 -0.4854364000 2 C1_0 C 0.0619982340 0.9183186883 -0.8941550305 C4 -0.1639421000 3 C10_0 C -0.1120850539 0.8926190319 -0.9079470918 C3 -0.1193350000 2 C2_0 C -0.1268829151 0.6871955564 -0.8994760678 C3 0.4659746000 2 H0_0 H -0.2325974348 0.7398063803 -0.9228433225 H 0.3325750000 0 C0_0 C -0.2652184762 0.8452931893 -0.9377006264 C2 0.5043514000 1 H1_0 H 0.1221084223 0.9111688614 -1.0167899050 H 0.0677642000 0 H2_0 H 0.0894288298 0.9129097986 -0.7665319616 H 0.0677642000 0 H3_0 H 0.0384002699 0.9623951952 -0.8980278178 H 0.0677642000 0 H8_0 H -0.1380082444 0.9356070267 -0.9161657238 H 0.1201610000 0 C3_0 C -0.1862142815 0.6391963336 -0.9130763513 C3 -0.3694294000 2 C7_0 C -0.0325997663 0.6758307574 -0.8798741622 C3 -0.1393062000 2 N2_0 N -0.3430735423 0.8455755448 -0.9639927051 N -0.4826460000 1 N1_0 N -0.2839859844 0.6443760451 -0.9297682165 N 0.6580224000 2 C4_0 C -0.1502293614 0.5839815882 -0.9105284746 C3 -0.0094750000 2 C6_0 C 0.0010845631 0.6211483145 -0.8750339834 C3 -0.1201610000 2 H7_0 H 0.0162234173 0.7101970895 -0.8692548297 H 0.1201610000 0 O0_0 O -0.3179491949 0.6930658462 -0.9476228427 O1 -0.3770620000 2 O1_0 O -0.3338229584 0.6009807633 -0.9263309547 O1 -0.3770620000 2 C5_0 C -0.0576741831 0.5746750669 -0.8911559265 C3 -0.1201610000 2 H4_0 H -0.1969855285 0.5490999451 -0.9273119987 H 0.1201610000 0 H6_0 H 0.0746790935 0.6146008784 -0.8614213677 H 0.1201610000 0 H5_0 H -0.0305735719 0.5317024926 -0.8890850661 H 0.1201610000 0 O1_1 O 0.1809641212 0.8050117302 -1.2412136614 O1 -0.3770620000 2 N1_1 N 0.2207354158 0.7581826318 -1.2792013571 N 0.6580224000 2 O0_1 O 0.1799202711 0.7127812122 -1.2090975517 O1 -0.3770620000 2 C3_1 C 0.3145507864 0.7556104147 -1.4019902792 C3 -0.3694294000 2 C2_1 C 0.3629125898 0.7033227251 -1.4596229612 C3 0.4659746000 2 C4_1 C 0.3590405324 0.8076769374 -1.4615694813 C3 -0.0094750000 2 N0_1 N 0.3189218257 0.6527248794 -1.4015073344 N -0.5066723000 2 C7_1 C 0.4571838920 0.7066535603 -1.5732027036 C3 -0.1393062000 2 C5_1 C 0.4512159042 0.8092141755 -1.5729642951 C3 -0.1201610000 2 H4_1 H 0.3184733569 0.8460600884 -1.4154062472 H 0.1201610000 0 C8_1 C 0.3469317431 0.5985866846 -1.4560542114 C3 0.4517458000 2 H0_1 H 0.2552621397 0.6584395232 -1.3016669072 H 0.3325750000 0 C6_1 C 0.5002704013 0.7582403774 -1.6273256111 C3 -0.1201610000 2 H7_1 H 0.4986686103 0.6682038685 -1.6127216227 H 0.1201610000 0 H5_1 H 0.4865326218 0.8493856382 -1.6162450342 H 0.1201610000 0 S0_1 S 0.4131866945 0.5785469176 -1.6757894656 S2 -0.0456008000 3 C9_1 C 0.3176755099 0.5506033564 -1.3448643554 C3 -0.4854364000 2 H6_1 H 0.5736515567 0.7589636147 -1.7122416014 H 0.1201610000 0 C11_1 C 0.4018990382 0.5070369462 -1.6213250991 C3 0.0995224000 2 C0_1 C 0.2658814975 0.5542416490 -1.1557515059 C2 0.5043514000 1 C10_1 C 0.3493003158 0.4988516224 -1.4413206436 C3 -0.1193350000 2 C1_1 C 0.4480349120 0.4640404927 -1.7630799356 C4 -0.1639421000 3 N2_1 N 0.2232098128 0.5572307090 -0.9981929164 N -0.4826460000 1 H8_1 H 0.3360450161 0.4573726790 -1.3759580967 H 0.1201610000 0 H1_1 H 0.4075801649 0.4579614893 -1.8726151783 H 0.0677642000 0 H2_1 H 0.5220556480 0.4759884197 -1.8324505868 H 0.0677642000 0 H3_1 H 0.4495707937 0.4232660280 -1.6924043106 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_982 _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 17.2311737948 _cell_length_b 71.6166773581 _cell_length_c 3.8854382002 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4040130252 0.4436518477 -0.7392127095 S2 -0.0456008000 3 C8_0 C -0.3069707033 0.4497095980 -0.7211238334 C3 0.4517458000 2 C11_0 C -0.4341002164 0.4654366929 -0.5936815904 C3 0.0995224000 2 N0_0 N -0.2441279395 0.4382651323 -0.7802475532 N -0.5066723000 2 C9_0 C -0.2992439737 0.4681905420 -0.6070894530 C3 -0.4854364000 2 C1_0 C -0.5180689345 0.4696566519 -0.5517091381 C4 -0.1639421000 3 C10_0 C -0.3718751518 0.4768434903 -0.5339011056 C3 -0.1193350000 2 C2_0 C -0.2391487719 0.4207113782 -0.9155806320 C3 0.4659746000 2 H0_0 H -0.1910237318 0.4427937820 -0.6877156442 H 0.3325750000 0 C0_0 C -0.2267890899 0.4771167211 -0.5724603909 C2 0.5043514000 1 H1_0 H -0.5478633942 0.4715886721 -0.7989943532 H 0.0677642000 0 H2_0 H -0.5248722923 0.4826043615 -0.4042739374 H 0.0677642000 0 H3_0 H -0.5484878774 0.4585259513 -0.4121095243 H 0.0677642000 0 H8_0 H -0.3765105065 0.4910857290 -0.4387783107 H 0.1201610000 0 C3_0 C -0.1673248975 0.4105289217 -0.9071265782 C3 -0.3694294000 2 C7_0 C -0.3031890374 0.4116443922 -1.0716985206 C3 -0.1393062000 2 N2_0 N -0.1662995857 0.4844380541 -0.5475513083 N -0.4826460000 1 N1_0 N -0.0981478230 0.4177882225 -0.7517620768 N 0.6580224000 2 C4_0 C -0.1627144438 0.3923522085 -1.0424038022 C3 -0.0094750000 2 C6_0 C -0.2970410753 0.3937543864 -1.2019731653 C3 -0.1201610000 2 H7_0 H -0.3581302839 0.4189962370 -1.0979351973 H 0.1201610000 0 O0_0 O -0.0378368816 0.4081630846 -0.7493221399 O1 -0.3770620000 2 O1_0 O -0.1000376141 0.4338709730 -0.6139419075 O1 -0.3770620000 2 C5_0 C -0.2268257077 0.3837720262 -1.1851986887 C3 -0.1201610000 2 H4_0 H -0.1066864573 0.3853944925 -1.0301023206 H 0.1201610000 0 H6_0 H -0.3477817625 0.3874646982 -1.3229657173 H 0.1201610000 0 H5_0 H -0.2234661269 0.3695915655 -1.2850372800 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_983 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5436239068 _cell_length_b 7.4505566868 _cell_length_c 21.9458208598 _cell_angle_alpha 90.9495390144 _cell_angle_beta 96.2613296999 _cell_angle_gamma 117.7715837726 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5866532666 0.3315954447 0.1010698504 S2 -0.0456008000 3 C8_0 C 0.3917887283 0.1520388854 0.0584375258 C3 0.4517458000 2 C11_0 C 0.5000784380 0.2699096164 0.1701836106 C3 0.0995224000 2 N0_0 N 0.3604270021 0.1109610665 -0.0040194359 N -0.5066723000 2 C9_0 C 0.2638034809 0.0471118476 0.0975617190 C3 -0.4854364000 2 C1_0 C 0.6155647226 0.3810169233 0.2285480136 C4 -0.1639421000 3 C10_0 C 0.3273452576 0.1178902280 0.1607550361 C3 -0.1193350000 2 C2_0 C 0.4610273013 0.2044510815 -0.0496015218 C3 0.4659746000 2 H0_0 H 0.2363296010 -0.0055274592 -0.0220298659 H 0.3325750000 0 C0_0 C 0.0934563812 -0.1130223275 0.0755773523 C2 0.5043514000 1 H1_0 H 0.7010203465 0.3138838607 0.2459230327 H 0.0677642000 0 H2_0 H 0.5336688859 0.3796149183 0.2638897440 H 0.0677642000 0 H3_0 H 0.7035384761 0.5414855972 0.2219872257 H 0.0677642000 0 H8_0 H 0.2444655242 0.0581691790 0.1972618890 H 0.1201610000 0 C3_0 C 0.3898996573 0.1381489428 -0.1130397469 C3 -0.3694294000 2 C7_0 C 0.6359563383 0.3680058960 -0.0376623443 C3 -0.1393062000 2 N2_0 N -0.0465778486 -0.2475055210 0.0563446457 N -0.4826460000 1 N1_0 N 0.2134916885 -0.0242472689 -0.1317777710 N 0.6580224000 2 C4_0 C 0.4925322695 0.2328706256 -0.1600964688 C3 -0.0094750000 2 C6_0 C 0.7344301658 0.4590637480 -0.0846942798 C3 -0.1201610000 2 H7_0 H 0.6984336275 0.4290845927 0.0090425367 H 0.1201610000 0 O0_0 O 0.1532189618 -0.0635236737 -0.1876317553 O1 -0.3770620000 2 O1_0 O 0.1217576985 -0.1266670589 -0.0913340269 O1 -0.3770620000 2 C5_0 C 0.6633425356 0.3920276446 -0.1464619195 C3 -0.1201610000 2 H4_0 H 0.4341161069 0.1777239866 -0.2074619846 H 0.1201610000 0 H6_0 H 0.8685672255 0.5850664582 -0.0732567225 H 0.1201610000 0 H5_0 H 0.7412062520 0.4659767570 -0.1831826388 H 0.1201610000 0 H2_1 H 0.9988939652 0.7397619547 0.2659472073 H 0.0677642000 0 C1_1 C 1.1129031728 0.7183139377 0.2853502993 C4 -0.1639421000 3 C11_1 C 1.2089705860 0.8537697240 0.3424541279 C3 0.0995224000 2 H1_1 H 1.2041790775 0.7529108888 0.2506532288 H 0.0677642000 0 H3_1 H 1.0615995176 0.5567467726 0.2935798758 H 0.0677642000 0 S0_1 S 1.1187401464 0.7970250896 0.4111564382 S2 -0.0456008000 3 C10_1 C 1.3668743900 1.0305131237 0.3499941360 C3 -0.1193350000 2 C8_1 C 1.2920526939 1.0119522596 0.4507613695 C3 0.4517458000 2 C9_1 C 1.4167396603 1.1234955009 0.4112634649 C3 -0.4854364000 2 H8_1 H 1.4479589350 1.0930560596 0.3132339766 H 0.1201610000 0 N0_1 N 1.3143384083 1.0718522395 0.5117354840 N -0.5066723000 2 C0_1 C 1.5734700634 1.3048569637 0.4318065587 C2 0.5043514000 1 C2_1 C 1.2113401655 0.9905411719 0.5576753903 C3 0.4659746000 2 H0_1 H 1.4303616447 1.2033653806 0.5281448052 H 0.3325750000 0 N2_1 N 1.7031878270 1.4543321156 0.4505415502 N -0.4826460000 1 C3_1 C 1.2748704294 1.0825861920 0.6194420576 C3 -0.3694294000 2 C7_1 C 1.0424240597 0.8160430801 0.5479757495 C3 -0.1393062000 2 N1_1 N 1.4447556982 1.2585907037 0.6358387274 N 0.6580224000 2 C4_1 C 1.1715840161 1.0001463269 0.6672900047 C3 -0.0094750000 2 C6_1 C 0.9428327681 0.7378930589 0.5957400478 C3 -0.1201610000 2 H7_1 H 0.9851440615 0.7386120505 0.5024232439 H 0.1201610000 0 O0_1 O 1.5422213019 1.3405840593 0.5943978905 O1 -0.3770620000 2 O1_1 O 1.4953339405 1.3277438760 0.6906913003 O1 -0.3770620000 2 C5_1 C 1.0068790097 0.8292380274 0.6559781505 C3 -0.1201610000 2 H4_1 H 1.2242575454 1.0740145498 0.7133665213 H 0.1201610000 0 H6_1 H 0.8125727385 0.6039338671 0.5861039985 H 0.1201610000 0 H5_1 H 0.9273943280 0.7681872151 0.6933522838 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_984 _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 8.2231044462 _cell_length_b 20.3598990198 _cell_length_c 7.3313450340 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.4188266031 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5043891484 0.4577964024 0.4517626812 S2 -0.0456008000 3 C8_0 C 0.2976588903 0.4506512019 0.5519366718 C3 0.4517458000 2 C11_0 C 0.4984598842 0.5430314070 0.4555652744 C3 0.0995224000 2 N0_0 N 0.2105012670 0.3928536436 0.5862235087 N -0.5066723000 2 C9_0 C 0.2265575749 0.5131853045 0.5830204021 C3 -0.4854364000 2 C1_0 C 0.6529229685 0.5814612562 0.3953239591 C4 -0.1639421000 3 C10_0 C 0.3424937782 0.5650233633 0.5271149950 C3 -0.1193350000 2 C2_0 C 0.2644512899 0.3308735234 0.6195301697 C3 0.4659746000 2 H0_0 H 0.0835855248 0.3947034237 0.5965564560 H 0.3325750000 0 C0_0 C 0.0603017155 0.5238128393 0.6670223804 C2 0.5043514000 1 H1_0 H 0.7443449464 0.5711401917 0.4838403682 H 0.0677642000 0 H2_0 H 0.6242920244 0.6340465304 0.4031808918 H 0.0677642000 0 H3_0 H 0.7121498475 0.5698493048 0.2524272016 H 0.0677642000 0 H8_0 H 0.3117004390 0.6169025941 0.5453905330 H 0.1201610000 0 C3_0 C 0.1515284042 0.2766348197 0.6526436866 C3 -0.3694294000 2 C7_0 C 0.4314838605 0.3169318959 0.6263000581 C3 -0.1393062000 2 N2_0 N -0.0769574718 0.5339794342 0.7383991314 N -0.4826460000 1 N1_0 N -0.0214572322 0.2829970786 0.6494491724 N 0.6580224000 2 C4_0 C 0.2068642016 0.2136891871 0.6911683441 C3 -0.0094750000 2 C6_0 C 0.4836605797 0.2545460036 0.6637504530 C3 -0.1201610000 2 H7_0 H 0.5223337331 0.3562446156 0.6053638113 H 0.1201610000 0 O0_0 O -0.0797370005 0.3389579622 0.6225305245 O1 -0.3770620000 2 O1_0 O -0.1112835481 0.2330771155 0.6719239045 O1 -0.3770620000 2 C5_0 C 0.3712037127 0.2020872994 0.6965864773 C3 -0.1201610000 2 H4_0 H 0.1153846738 0.1747055968 0.7176032839 H 0.1201610000 0 H6_0 H 0.6143434012 0.2471573636 0.6682902843 H 0.1201610000 0 H5_0 H 0.4106916599 0.1530207849 0.7280206597 H 0.1201610000 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 8.1314826292 _cell_length_b 8.3482561271 _cell_length_c 9.7204610954 _cell_angle_alpha 99.1994563279 _cell_angle_beta 78.4813309172 _cell_angle_gamma 110.9095082202 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7826036281 0.3941435425 0.9292569106 S2 -0.0456008000 3 C8_0 C 0.8322424999 0.2054758006 0.8896354790 C3 0.4517458000 2 C11_0 C 0.6620327045 0.3361097690 1.0928530139 C3 0.0995224000 2 N0_0 N 0.9485888937 0.1747196102 0.7722462202 N -0.5066723000 2 C9_0 C 0.7581671445 0.1023128962 1.0011775394 C3 -0.4854364000 2 C1_0 C 0.5698506684 0.4503906245 1.1833691955 C4 -0.1639421000 3 C10_0 C 0.6619249163 0.1784129959 1.1164725809 C3 -0.1193350000 2 C2_0 C 0.9587137255 0.2123071369 0.6376602669 C3 0.4659746000 2 H0_0 H 1.0507006425 0.1363613413 0.7861774939 H 0.3325750000 0 C0_0 C 0.7777852022 -0.0597040020 0.9966913729 C2 0.5043514000 1 H1_0 H 0.4439615362 0.4330281539 1.1474070022 H 0.0677642000 0 H2_0 H 0.6507234368 0.5869782864 1.1800281207 H 0.0677642000 0 H3_0 H 0.5382488215 0.4178257391 1.2927421907 H 0.0677642000 0 H8_0 H 0.5937031270 0.1159989541 1.2120391778 H 0.1201610000 0 C3_0 C 1.1096270497 0.2163676424 0.5315308340 C3 -0.3694294000 2 C7_0 C 0.8171309183 0.2446143011 0.5965079153 C3 -0.1393062000 2 N2_0 N 0.7953610146 -0.1939565190 0.9910588333 N -0.4826460000 1 N1_0 N 1.2606209504 0.1818251510 0.5584707470 N 0.6580224000 2 C4_0 C 1.1155205236 0.2535799374 0.3941441247 C3 -0.0094750000 2 C6_0 C 0.8258865290 0.2815390355 0.4610112210 C3 -0.1201610000 2 H7_0 H 0.6964805296 0.2351289641 0.6722446195 H 0.1201610000 0 O0_0 O 1.2543999336 0.1308551533 0.6753985030 O1 -0.3770620000 2 O1_0 O 1.3949683282 0.2035253189 0.4655998749 O1 -0.3770620000 2 C5_0 C 0.9759724675 0.2872202888 0.3584838881 C3 -0.1201610000 2 H4_0 H 1.2316762236 0.2522449415 0.3167830374 H 0.1201610000 0 H6_0 H 0.7111006204 0.3013811310 0.4345293022 H 0.1201610000 0 H5_0 H 0.9809408596 0.3124397933 0.2510252377 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_986 _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 20.2629909223 _cell_length_b 15.2723258319 _cell_length_c 3.8893636613 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7100556860 0.4172528831 0.5326485455 S2 -0.0456008000 3 C8_0 C -0.7246981342 0.3126256232 0.6842295014 C3 0.4517458000 2 C11_0 C -0.6277644949 0.3951062311 0.4420515787 C3 0.0995224000 2 N0_0 N -0.7828723221 0.2801938861 0.8127749578 N -0.5066723000 2 C9_0 C -0.6667670495 0.2624560487 0.6647118418 C3 -0.4854364000 2 C1_0 C -0.5844961314 0.4647325403 0.2966331673 C4 -0.1639421000 3 C10_0 C -0.6123716200 0.3106384454 0.5277022160 C3 -0.1193350000 2 C2_0 C -0.8450875354 0.3150203354 0.8263265198 C3 0.4659746000 2 H0_0 H -0.7818022242 0.2171646516 0.9117658417 H 0.3325750000 0 C0_0 C -0.6632690236 0.1745568555 0.7740484556 C2 0.5043514000 1 H1_0 H -0.5680167441 0.5104382135 0.4977022834 H 0.0677642000 0 H2_0 H -0.6097217058 0.5038994870 0.1000598748 H 0.0677642000 0 H3_0 H -0.5406214232 0.4347578774 0.1811720146 H 0.0677642000 0 H8_0 H -0.5632561911 0.2830960699 0.4957699684 H 0.1201610000 0 C3_0 C -0.8986037570 0.2651002881 0.9684448743 C3 -0.3694294000 2 C7_0 C -0.8606997920 0.3997528575 0.7046808195 C3 -0.1393062000 2 N2_0 N -0.6600969054 0.1017853883 0.8679753581 N -0.4826460000 1 N1_0 N -0.8891891428 0.1821417957 1.1319724611 N 0.6580224000 2 C4_0 C -0.9636473336 0.2968947702 0.9564366903 C3 -0.0094750000 2 C6_0 C -0.9248789701 0.4302743526 0.7030141786 C3 -0.1201610000 2 H7_0 H -0.8227727729 0.4434016240 0.6065308886 H 0.1201610000 0 O0_0 O -0.9367072553 0.1468407565 1.2829678518 O1 -0.3770620000 2 O1_0 O -0.8327431805 0.1463548664 1.1260183525 O1 -0.3770620000 2 C5_0 C -0.9774185973 0.3781613869 0.8196527717 C3 -0.1201610000 2 H4_0 H -1.0024073071 0.2549585352 1.0570421217 H 0.1201610000 0 H6_0 H -0.9334801111 0.4960751613 0.6056358514 H 0.1201610000 0 H5_0 H -1.0282481884 0.4009219466 0.8036193680 H 0.1201610000 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 41.2649184148 _cell_length_b 8.6423543536 _cell_length_c 13.3818833843 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.0053571195 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0955533945 0.0959306346 -0.9907106790 S2 -0.0456008000 3 C8_0 C -0.0874402109 -0.0940161015 -1.0276497834 C3 0.4517458000 2 C11_0 C -0.0544735821 0.1493161861 -1.0192908797 C3 0.0995224000 2 N0_0 N -0.1095387813 -0.2140808160 -1.0176271791 N -0.5066723000 2 C9_0 C -0.0536399936 -0.1133245442 -1.0629334800 C3 -0.4854364000 2 C1_0 C -0.0444605785 0.3120504411 -1.0049561016 C4 -0.1639421000 3 C10_0 C -0.0354176633 0.0258742559 -1.0569062925 C3 -0.1193350000 2 C2_0 C -0.1431838541 -0.2165700675 -0.9935528023 C3 0.4659746000 2 H0_0 H -0.0999757289 -0.3249699744 -1.0272083695 H 0.3325750000 0 C0_0 C -0.0386854266 -0.2538152790 -1.0990783545 C2 0.5043514000 1 H1_0 H -0.0477177095 0.3855871657 -1.0693925902 H 0.0677642000 0 H2_0 H -0.0184323220 0.3170478002 -0.9974543756 H 0.0677642000 0 H3_0 H -0.0589351179 0.3630553881 -0.9364704057 H 0.0677642000 0 H8_0 H -0.0088610336 0.0322698224 -1.0799582259 H 0.1201610000 0 C3_0 C -0.1605083572 -0.3612740931 -0.9794872395 C3 -0.3694294000 2 C7_0 C -0.1625541495 -0.0806134742 -0.9821645701 C3 -0.1393062000 2 N2_0 N -0.0251202294 -0.3679103234 -1.1295576258 N -0.4826460000 1 N1_0 N -0.1441296183 -0.5078148381 -0.9904209347 N 0.6580224000 2 C4_0 C -0.1950818775 -0.3647334170 -0.9551086786 C3 -0.0094750000 2 C6_0 C -0.1964934984 -0.0867308263 -0.9572034496 C3 -0.1201610000 2 H7_0 H -0.1508506141 0.0320939282 -0.9947630989 H 0.1201610000 0 O0_0 O -0.1128874758 -0.5118450831 -1.0126283741 O1 -0.3770620000 2 O1_0 O -0.1605887769 -0.6295506503 -0.9783332903 O1 -0.3770620000 2 C5_0 C -0.2130073235 -0.2292852928 -0.9429440811 C3 -0.1201610000 2 H4_0 H -0.2069661105 -0.4774091231 -0.9486373512 H 0.1201610000 0 H6_0 H -0.2106900262 0.0202087409 -0.9490104442 H 0.1201610000 0 H5_0 H -0.2397135302 -0.2319393212 -0.9239643670 H 0.1201610000 0 H7_1 H -0.1002656716 -0.0015218300 -0.7476227728 H 0.1201610000 0 C7_1 C -0.0888684847 -0.1148125535 -0.7604973905 C3 -0.1393062000 2 C2_1 C -0.1083172826 -0.2502618854 -0.7456152411 C3 0.4659746000 2 C6_1 C -0.0550173327 -0.1220612627 -0.7890106416 C3 -0.1201610000 2 N0_1 N -0.1419032148 -0.2466476717 -0.7184683971 N -0.5066723000 2 C3_1 C -0.0910954245 -0.3953310550 -0.7600408034 C3 -0.3694294000 2 C5_1 C -0.0386238343 -0.2647331920 -0.8036384711 C3 -0.1201610000 2 H6_1 H -0.0412964830 -0.0136730061 -0.7989706923 H 0.1201610000 0 C8_1 C -0.1639677598 -0.1266861581 -0.7120964807 C3 0.4517458000 2 H0_1 H -0.1515189214 -0.3570685436 -0.7064258318 H 0.3325750000 0 N1_1 N -0.1076195607 -0.5417981942 -0.7471751930 N 0.6580224000 2 C4_1 C -0.0566478713 -0.3998330935 -0.7881142100 C3 -0.0094750000 2 H5_1 H -0.0120037977 -0.2709475446 -0.8254372320 H 0.1201610000 0 S0_1 S -0.1551988342 0.0634250848 -0.7472258063 S2 -0.0456008000 3 C9_1 C -0.1980407922 -0.1452693795 -0.6812166176 C3 -0.4854364000 2 O0_1 O -0.1387156685 -0.5448193949 -0.7201409542 O1 -0.3770620000 2 O1_1 O -0.0913933456 -0.6636147059 -0.7627363665 O1 -0.3770620000 2 H4_1 H -0.0444513822 -0.5117475735 -0.7955597017 H 0.1201610000 0 C11_1 C -0.1963098312 0.1167125020 -0.7263433605 C3 0.0995224000 2 C0_1 C -0.2134620910 -0.2844868800 -0.6445260701 C2 0.5043514000 1 C10_1 C -0.2159068615 -0.0061449334 -0.6912648235 C3 -0.1193350000 2 C1_1 C -0.2061579944 0.2779870787 -0.7461130977 C4 -0.1639421000 3 N2_1 N -0.2272791633 -0.3974692489 -0.6129159549 N -0.4826460000 1 H8_1 H -0.2425967956 0.0007202234 -0.6737787809 H 0.1201610000 0 H1_1 H -0.2325669478 0.2801383232 -0.7486318590 H 0.0677642000 0 H2_1 H -0.1927498970 0.3218178810 -0.8186974063 H 0.0677642000 0 H3_1 H -0.2016698474 0.3581851330 -0.6863658708 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_988 _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 20.1043678912 _cell_length_b 15.5209885862 _cell_length_c 3.8816277549 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6757004495 0.6654567125 0.4996092039 S2 -0.0456008000 3 C8_0 C -0.6857541750 0.5603970742 0.6367652819 C3 0.4517458000 2 C11_0 C -0.5915691310 0.6509532130 0.4117769297 C3 0.0995224000 2 N0_0 N -0.7425889975 0.5230805021 0.7624193791 N -0.5066723000 2 C9_0 C -0.6252145965 0.5156742973 0.6123912469 C3 -0.4854364000 2 C1_0 C -0.5509979460 0.7237399631 0.2766937975 C4 -0.1639421000 3 C10_0 C -0.5724121861 0.5684240490 0.4854572787 C3 -0.1193350000 2 C2_0 C -0.8051963672 0.5549331307 0.8196799220 C3 0.4659746000 2 H0_0 H -0.7388224859 0.4595378737 0.8445104175 H 0.3325750000 0 C0_0 C -0.6181020145 0.4293647491 0.7183279445 C2 0.5043514000 1 H1_0 H -0.5502401287 0.7782429133 0.4578839086 H 0.0677642000 0 H2_0 H -0.5714225122 0.7484547097 0.0338715946 H 0.0677642000 0 H3_0 H -0.4997106182 0.7021175405 0.2344019941 H 0.0677642000 0 H8_0 H -0.5216651196 0.5456136123 0.4522135377 H 0.1201610000 0 C3_0 C -0.8543091245 0.5016938236 0.9835372689 C3 -0.3694294000 2 C7_0 C -0.8252850159 0.6389854985 0.7254687384 C3 -0.1393062000 2 N2_0 N -0.6125425499 0.3579994924 0.8124717404 N -0.4826460000 1 N1_0 N -0.8396136953 0.4173212423 1.1127897165 N 0.6580224000 2 C4_0 C -0.9195597389 0.5316866796 1.0321660344 C3 -0.0094750000 2 C6_0 C -0.8897029840 0.6675264785 0.7784726301 C3 -0.1201610000 2 H7_0 H -0.7903085712 0.6828664827 0.6036510198 H 0.1201610000 0 O0_0 O -0.8824836556 0.3786055552 1.2871496059 O1 -0.3770620000 2 O1_0 O -0.7833620823 0.3838115066 1.0526587909 O1 -0.3770620000 2 C5_0 C -0.9376489869 0.6134698985 0.9292394702 C3 -0.1201610000 2 H4_0 H -0.9548819948 0.4883988603 1.1545827407 H 0.1201610000 0 H6_0 H -0.9022925898 0.7327246047 0.6971240654 H 0.1201610000 0 H5_0 H -0.9885447437 0.6354902106 0.9662740963 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_989 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.1076575704 _cell_length_b 13.1505004643 _cell_length_c 8.2450665556 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.7026158493 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7086116347 0.8550492786 0.7867568213 S2 -0.0456008000 3 C8_0 C -0.7516491555 0.8767907649 0.6077394481 C3 0.4517458000 2 C11_0 C -0.6407957209 0.8549077054 0.6911491230 C3 0.0995224000 2 N0_0 N -0.8135369918 0.8825277024 0.5861270311 N -0.5066723000 2 C9_0 C -0.7134644609 0.8858073183 0.4786679657 C3 -0.4854364000 2 C1_0 C -0.5824166251 0.8308535024 0.7852193044 C4 -0.1639421000 3 C10_0 C -0.6508365307 0.8739634941 0.5285511732 C3 -0.1193350000 2 C2_0 C -0.8581465367 0.8764024787 0.6937347406 C3 0.4659746000 2 H0_0 H -0.8317235976 0.8937042065 0.4683966869 H 0.3325750000 0 C0_0 C -0.7361414307 0.8975670413 0.3163578219 C2 0.5043514000 1 H1_0 H -0.5452814593 0.8761926458 0.7403533190 H 0.0677642000 0 H2_0 H -0.5706924126 0.7499775362 0.7725611456 H 0.0677642000 0 H3_0 H -0.5846489508 0.8464546170 0.9154913603 H 0.0677642000 0 H8_0 H -0.6153385477 0.8808998490 0.4438760929 H 0.1201610000 0 C3_0 C -0.9208958112 0.8806166671 0.6372054190 C3 -0.3694294000 2 C7_0 C -0.8455723895 0.8675995649 0.8630654294 C3 -0.1393062000 2 N2_0 N -0.7561269690 0.9044434691 0.1817885525 N -0.4826460000 1 N1_0 N -0.9402830749 0.8907157513 0.4686970520 N 0.6580224000 2 C4_0 C -0.9669368234 0.8762658973 0.7469927028 C3 -0.0094750000 2 C6_0 C -0.8914838302 0.8645889687 0.9691831932 C3 -0.1201610000 2 H7_0 H -0.7992512254 0.8673962988 0.9158868822 H 0.1201610000 0 O0_0 O -0.9954211774 0.8885684601 0.4268983201 O1 -0.3770620000 2 O1_0 O -0.9008194696 0.9017031449 0.3651834817 O1 -0.3770620000 2 C5_0 C -0.9526384450 0.8685718680 0.9119530346 C3 -0.1201610000 2 H4_0 H -1.0136018114 0.8808324446 0.6968665796 H 0.1201610000 0 H6_0 H -0.8796149009 0.8611016724 1.0992969049 H 0.1201610000 0 H5_0 H -0.9880956403 0.8670524341 0.9973956329 H 0.1201610000 0 C9_1 C -0.6053038219 1.0817669065 0.9406971999 C3 -0.4854364000 2 C0_1 C -0.5955079463 1.0327784688 1.0916100032 C2 0.5043514000 1 C8_1 C -0.6625797945 1.1157867198 0.8800907000 C3 0.4517458000 2 C10_1 C -0.5597152412 1.0932709679 0.8265588667 C3 -0.1193350000 2 N2_1 N -0.5863585600 0.9884219387 1.2141887953 N -0.4826460000 1 S0_1 S -0.6585236084 1.1587453430 0.6825567137 S2 -0.0456008000 3 N0_1 N -0.7117845963 1.1187263797 0.9721429971 N -0.5066723000 2 C11_1 C -0.5813394615 1.1326334941 0.6808434575 C3 0.0995224000 2 H8_1 H -0.5127429756 1.0702083339 0.8503107899 H 0.1201610000 0 C2_1 C -0.7726964199 1.1251459581 0.9297524171 C3 0.4659746000 2 H0_1 H -0.7036418898 1.1158029317 1.0972018226 H 0.3325750000 0 C1_1 C -0.5478370847 1.1497246491 0.5319886377 C4 -0.1639421000 3 C3_1 C -0.8151328364 1.1299687648 1.0536169370 C3 -0.3694294000 2 C7_1 C -0.7966255594 1.1245194619 0.7669119718 C3 -0.1393062000 2 H1_1 H -0.5482483479 1.2299055421 0.4941245369 H 0.0677642000 0 H2_1 H -0.5005563991 1.1259587514 0.5569718645 H 0.0677642000 0 H3_1 H -0.5670314231 1.1044321395 0.4289872099 H 0.0677642000 0 N1_1 N -0.7969509751 1.1286346683 1.2244438958 N 0.6580224000 2 C4_1 C -0.8776072182 1.1360447385 1.0122077919 C3 -0.0094750000 2 C6_1 C -0.8584726258 1.1307666271 0.7289925011 C3 -0.1201610000 2 H7_1 H -0.7665381999 1.1173583682 0.6681015426 H 0.1201610000 0 O0_1 O -0.8363547941 1.1229490631 1.3249784014 O1 -0.3770620000 2 O1_1 O -0.7411585227 1.1344109390 1.2694223059 O1 -0.3770620000 2 C5_1 C -0.8994625238 1.1377576429 0.8514977309 C3 -0.1201610000 2 H4_1 H -0.9076351091 1.1395731818 1.1113432269 H 0.1201610000 0 H6_1 H -0.8749026951 1.1298152833 0.6015437714 H 0.1201610000 0 H5_1 H -0.9477910997 1.1425388120 0.8181200618 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 12.0724258240 _cell_length_b 8.1520318445 _cell_length_c 14.3229205474 _cell_angle_alpha 90.0000000000 _cell_angle_beta 57.7952355899 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1390268763 0.3526585972 0.4792852227 S2 -0.0456008000 3 C8_0 C -1.0953584996 0.1500270356 0.4435457669 C3 0.4517458000 2 C11_0 C -1.2932004310 0.3012508011 0.5907984681 C3 0.0995224000 2 N0_0 N -0.9795374863 0.0923852927 0.3560340063 N -0.5066723000 2 C9_0 C -1.1969634791 0.0458851898 0.5184579905 C3 -0.4854364000 2 C1_0 C -1.3889843087 0.4299037263 0.6619028870 C4 -0.1639421000 3 C10_0 C -1.3087451276 0.1347194034 0.6007131732 C3 -0.1193350000 2 C2_0 C -0.8698589964 0.1713259186 0.2751455739 C3 0.4659746000 2 H0_0 H -0.9686354205 -0.0339652402 0.3474689316 H 0.3325750000 0 C0_0 C -1.1865771244 -0.1263305664 0.5141281655 C2 0.5043514000 1 H1_0 H -1.4154974255 0.5108097911 0.6153808464 H 0.0677642000 0 H2_0 H -1.3499978606 0.5085869686 0.7000643415 H 0.0677642000 0 H3_0 H -1.4779798390 0.3692466699 0.7274527076 H 0.0677642000 0 H8_0 H -1.3976221789 0.0757788775 0.6654041027 H 0.1201610000 0 C3_0 C -0.7567159651 0.0782757027 0.1971062435 C3 -0.3694294000 2 C7_0 C -0.8594688525 0.3440148383 0.2640745940 C3 -0.1393062000 2 N2_0 N -1.1764903406 -0.2694198515 0.5116157674 N -0.4826460000 1 N1_0 N -0.7528189014 -0.0971701097 0.1982714181 N 0.6580224000 2 C4_0 C -0.6425167741 0.1579561052 0.1150492623 C3 -0.0094750000 2 C6_0 C -0.7459526949 0.4196538343 0.1826811058 C3 -0.1201610000 2 H7_0 H -0.9415633316 0.4213283792 0.3206840272 H 0.1201610000 0 O0_0 O -0.8554302100 -0.1764048808 0.2658271364 O1 -0.3770620000 2 O1_0 O -0.6484784931 -0.1700422245 0.1324981520 O1 -0.3770620000 2 C5_0 C -0.6359930878 0.3265464896 0.1073975892 C3 -0.1201610000 2 H4_0 H -0.5593350007 0.0834377070 0.0573243045 H 0.1201610000 0 H6_0 H -0.7429325393 0.5532224028 0.1780564627 H 0.1201610000 0 H5_0 H -0.5464260339 0.3848887373 0.0428812150 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_991 _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 3.9847864205 _cell_length_b 13.7367874804 _cell_length_c 11.0481717697 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.6629994379 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4165918795 0.7547134803 0.4817303542 S2 -0.0456008000 3 C8_0 C -0.5468517638 0.6666535660 0.3718629373 C3 0.4517458000 2 C11_0 C -0.1907796292 0.6716209527 0.5831688214 C3 0.0995224000 2 N0_0 N -0.7646724993 0.6790110974 0.2630042926 N -0.5066723000 2 C9_0 C -0.4157223739 0.5755647841 0.4133419868 C3 -0.4854364000 2 C1_0 C -0.0082181257 0.7038182522 0.7054060369 C4 -0.1639421000 3 C10_0 C -0.2144598318 0.5801856436 0.5331935202 C3 -0.1193350000 2 C2_0 C -0.8859575676 0.7609301817 0.1992793757 C3 0.4659746000 2 H0_0 H -0.8715434340 0.6165510638 0.2197282474 H 0.3325750000 0 C0_0 C -0.4826637691 0.4892169518 0.3444884588 C2 0.5043514000 1 H1_0 H -0.1867517506 0.7202855895 0.7685043259 H 0.0677642000 0 H2_0 H 0.1431845550 0.7699785970 0.6996441233 H 0.0677642000 0 H3_0 H 0.1635234917 0.6459377307 0.7463498944 H 0.0677642000 0 H8_0 H -0.0879006102 0.5169294246 0.5795162564 H 0.1201610000 0 C3_0 C -1.1334071717 0.7524363900 0.0892504011 C3 -0.3694294000 2 C7_0 C -0.7730622435 0.8558800463 0.2341811181 C3 -0.1393062000 2 N2_0 N -0.5395645704 0.4170589611 0.2882811904 N -0.4826460000 1 N1_0 N -1.2811903616 0.6608740502 0.0468973915 N 0.6580224000 2 C4_0 C -1.2491529316 0.8348821238 0.0193133675 C3 -0.0094750000 2 C6_0 C -0.8915035772 0.9362105246 0.1637786540 C3 -0.1201610000 2 H7_0 H -0.5774768469 0.8659822809 0.3145640881 H 0.1201610000 0 O0_0 O -1.1809980365 0.5835003689 0.1043969280 O1 -0.3770620000 2 O1_0 O -1.5109854581 0.6589138344 -0.0448883449 O1 -0.3770620000 2 C5_0 C -1.1310796429 0.9264580658 0.0559360463 C3 -0.1201610000 2 H4_0 H -1.4348469178 0.8251669926 -0.0639024576 H 0.1201610000 0 H6_0 H -0.7900972376 1.0079734857 0.1917587773 H 0.1201610000 0 H5_0 H -1.2246929021 0.9897949272 0.0017995547 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_992 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.6463872220 _cell_length_b 7.3438589666 _cell_length_c 12.1353455559 _cell_angle_alpha 81.8340061475 _cell_angle_beta 114.6785147464 _cell_angle_gamma 117.8587295826 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5652104288 0.3135266601 0.3403292802 S2 -0.0456008000 3 C8_0 C 0.7708130391 0.5312616081 0.4176708476 C3 0.4517458000 2 C11_0 C 0.5923320687 0.3733504352 0.2037448081 C3 0.0995224000 2 N0_0 N 0.8465102153 0.5915147966 0.5380081826 N -0.5066723000 2 C9_0 C 0.8584996080 0.6454373805 0.3388593939 C3 -0.4854364000 2 C1_0 C 0.4501721819 0.2304950748 0.0934200636 C4 -0.1639421000 3 C10_0 C 0.7541011911 0.5535812587 0.2175453323 C3 -0.1193350000 2 C2_0 C 0.7846027953 0.5111191774 0.6291093570 C3 0.4659746000 2 H0_0 H 0.9758421043 0.7242694199 0.5696392178 H 0.3325750000 0 C0_0 C 1.0331374597 0.8269026400 0.3794290849 C2 0.5043514000 1 H1_0 H 0.4664428950 0.0895425858 0.0982049505 H 0.0677642000 0 H2_0 H 0.4691304350 0.3057656490 0.0120789010 H 0.0677642000 0 H3_0 H 0.3023259081 0.1824303002 0.0803693763 H 0.0677642000 0 H8_0 H 0.7998140211 0.6210925260 0.1440298228 H 0.1201610000 0 C3_0 C 0.8992391721 0.6088515400 0.7497651066 C3 -0.3694294000 2 C7_0 C 0.6104263618 0.3328809109 0.6117559419 C3 -0.1393062000 2 N2_0 N 1.1801007449 0.9753141755 0.4168141242 N -0.4826460000 1 N1_0 N 1.0796335182 0.7893588331 0.7806973925 N 0.6580224000 2 C4_0 C 0.8392872571 0.5275997260 0.8450925122 C3 -0.0094750000 2 C6_0 C 0.5548115244 0.2551347929 0.7070082632 C3 -0.1201610000 2 H7_0 H 0.5145996330 0.2523346908 0.5225544184 H 0.1201610000 0 O0_0 O 1.1447571093 0.8649432935 0.6996882492 O1 -0.3770620000 2 O1_0 O 1.1712635821 0.8681908823 0.8870550706 O1 -0.3770620000 2 C5_0 C 0.6695331944 0.3512796940 0.8249218918 C3 -0.1201610000 2 H4_0 H 0.9320112118 0.6085420396 0.9344139603 H 0.1201610000 0 H6_0 H 0.4186933461 0.1182428966 0.6894071435 H 0.1201610000 0 H5_0 H 0.6253219563 0.2877411384 0.8994891912 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 10.3833289787 _cell_length_b 32.1844504523 _cell_length_c 7.2450912313 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.8403112472 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0316056291 0.2068576564 -0.2485560344 S2 -0.0456008000 3 C8_0 C 0.0650114043 0.1654652421 -0.2037336255 C3 0.4517458000 2 C11_0 C -0.1540966208 0.1746812859 -0.3074985162 C3 0.0995224000 2 N0_0 N 0.1832214536 0.1669370470 -0.1414565008 N -0.5066723000 2 C9_0 C 0.0035953960 0.1277832744 -0.2366339998 C3 -0.4854364000 2 C1_0 C -0.2731586100 0.1928447836 -0.3684008331 C4 -0.1639421000 3 C10_0 C -0.1212318214 0.1337742267 -0.2935006095 C3 -0.1193350000 2 C2_0 C 0.2596083825 0.1992840824 -0.0994228543 C3 0.4659746000 2 H0_0 H 0.2258492844 0.1386175673 -0.1180018213 H 0.3325750000 0 C0_0 C 0.0625148949 0.0889606708 -0.2163549983 C2 0.5043514000 1 H1_0 H -0.3211021531 0.2154343477 -0.2672327069 H 0.0677642000 0 H2_0 H -0.3431932936 0.1679906733 -0.3840553376 H 0.0677642000 0 H3_0 H -0.2500205848 0.2088131411 -0.5034328715 H 0.0677642000 0 H8_0 H -0.1836995965 0.1082599115 -0.3235636048 H 0.1201610000 0 C3_0 C 0.3839155215 0.1910349213 -0.0420573651 C3 -0.3694294000 2 C7_0 C 0.2240018329 0.2414097854 -0.1114962282 C3 -0.1393062000 2 N2_0 N 0.1149448124 0.0571976122 -0.1999743106 N -0.4826460000 1 N1_0 N 0.4298787426 0.1497532567 -0.0157744761 N 0.6580224000 2 C4_0 C 0.4672799816 0.2237371583 -0.0082288609 C3 -0.0094750000 2 C6_0 C 0.3072832444 0.2730273831 -0.0760141668 C3 -0.1201610000 2 H7_0 H 0.1301861083 0.2499395040 -0.1504384319 H 0.1201610000 0 O0_0 O 0.5429191979 0.1446256382 0.0193997910 O1 -0.3770620000 2 O1_0 O 0.3546562441 0.1191516324 -0.0275505193 O1 -0.3770620000 2 C5_0 C 0.4304415690 0.2645464737 -0.0267418356 C3 -0.1201610000 2 H4_0 H 0.5595604427 0.2155539294 0.0367728640 H 0.1201610000 0 H6_0 H 0.2759937296 0.3050746728 -0.0863785213 H 0.1201610000 0 H5_0 H 0.4933514827 0.2901356439 0.0008531433 H 0.1201610000 0 O1_1 O -0.0800344166 0.3092481294 -0.2750635325 O1 -0.3770620000 2 N1_1 N -0.0164872186 0.3404364117 -0.2408401417 N 0.6580224000 2 O0_1 O 0.0979799656 0.3370701113 -0.2001661781 O1 -0.3770620000 2 C3_1 C -0.0730666532 0.3809710622 -0.2474122857 C3 -0.3694294000 2 C2_1 C -0.0018719764 0.4183419747 -0.2233413054 C3 0.4659746000 2 C4_1 C -0.2034050307 0.3825894263 -0.2786668168 C3 -0.0094750000 2 N0_1 N 0.1263591795 0.4164649333 -0.1986755641 N -0.5066723000 2 C7_1 C -0.0705597114 0.4561441897 -0.2260883057 C3 -0.1393062000 2 C5_1 C -0.2667742791 0.4202297058 -0.2828898529 C3 -0.1201610000 2 H4_1 H -0.2527599081 0.3535666622 -0.2999050538 H 0.1201610000 0 C8_1 C 0.2182453697 0.4469371205 -0.1966086660 C3 0.4517458000 2 H0_1 H 0.1565968834 0.3860837859 -0.1861346350 H 0.3325750000 0 C6_1 C -0.1994627055 0.4570760760 -0.2547162071 C3 -0.1201610000 2 H7_1 H -0.0228399248 0.4854820937 -0.2048473665 H 0.1201610000 0 H5_1 H -0.3675267632 0.4206167339 -0.3085066612 H 0.1201610000 0 S0_1 S 0.2108233433 0.4971387824 -0.2796114812 S2 -0.0456008000 3 C9_1 C 0.3398378186 0.4397629909 -0.1395758480 C3 -0.4854364000 2 H6_1 H -0.2461764816 0.4873740818 -0.2567585259 H 0.1201610000 0 C11_1 C 0.3673729942 0.5089052714 -0.2373481960 C3 0.0995224000 2 C0_1 C 0.3741651171 0.4015387710 -0.0649149865 C2 0.5043514000 1 C10_1 C 0.4232439911 0.4751563468 -0.1653717803 C3 -0.1193350000 2 C1_1 C 0.4215235230 0.5516536171 -0.2706366849 C4 -0.1639421000 3 N2_1 N 0.4024379820 0.3699075664 -0.0013003847 N -0.4826460000 1 H8_1 H 0.5208750339 0.4755313060 -0.1278215140 H 0.1201610000 0 H1_1 H 0.5282107959 0.5508151214 -0.2937716575 H 0.0677642000 0 H2_1 H 0.3918674094 0.5721442420 -0.1502064179 H 0.0677642000 0 H3_1 H 0.3904283596 0.5666227294 -0.3928862359 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_994 _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 41.6630483053 _cell_length_b 3.9796473212 _cell_length_c 7.1840445703 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9097154423 1.0506375254 0.2949226229 S2 -0.0456008000 3 C8_0 C 0.8996222649 1.2092178174 0.5109894612 C3 0.4517458000 2 C11_0 C 0.9497122631 1.1676865856 0.3183953696 C3 0.0995224000 2 N0_0 N 0.8702003814 1.1982011859 0.5960075122 N -0.5066723000 2 C9_0 C 0.9265388059 1.3564922922 0.5957524812 C3 -0.4854364000 2 C1_0 C 0.9738153280 1.0869302841 0.1717912800 C4 -0.1639421000 3 C10_0 C 0.9547109044 1.3286502969 0.4840503150 C3 -0.1193350000 2 C2_0 C 0.8413871546 1.0632594291 0.5424786803 C3 0.4659746000 2 H0_0 H 0.8685839370 1.3057064989 0.7273397851 H 0.3325750000 0 C0_0 C 0.9253068611 1.5166642285 0.7701603307 C2 0.5043514000 1 H1_0 H 0.9978986199 1.1523982729 0.2222454121 H 0.0677642000 0 H2_0 H 0.9690205715 1.2235280346 0.0416885193 H 0.0677642000 0 H3_0 H 0.9734649534 0.8184632520 0.1372182985 H 0.0677642000 0 H8_0 H 0.9779349166 1.4265707321 0.5265371996 H 0.1201610000 0 C3_0 C 0.8140359480 1.0886959037 0.6632162247 C3 -0.3694294000 2 C7_0 C 0.8366368939 0.8964794114 0.3709247723 C3 -0.1393062000 2 N2_0 N 0.9240194794 1.6537385000 0.9143397715 N -0.4826460000 1 N1_0 N 0.8149611601 1.2606182344 0.8385645768 N 0.6580224000 2 C4_0 C 0.7843887316 0.9485685255 0.6117158441 C3 -0.0094750000 2 C6_0 C 0.8073342385 0.7552001474 0.3243030495 C3 -0.1201610000 2 H7_0 H 0.8562523009 0.8740270941 0.2719095211 H 0.1201610000 0 O0_0 O 0.8411406906 1.3877359699 0.8951310717 O1 -0.3770620000 2 O1_0 O 0.7898630710 1.2849188933 0.9325555995 O1 -0.3770620000 2 C5_0 C 0.7809864427 0.7775061530 0.4457891376 C3 -0.1201610000 2 H4_0 H 0.7643418484 0.9800389004 0.7067589502 H 0.1201610000 0 H6_0 H 0.8050309719 0.6236357962 0.1918097086 H 0.1201610000 0 H5_0 H 0.7581514822 0.6597346700 0.4115142120 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_995 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9509772149 _cell_length_b 9.0513472924 _cell_length_c 19.0423855357 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.3141397456 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4212856147 0.1675964492 -0.8945566747 S2 -0.0456008000 3 C8_0 C -0.3541825572 0.2977647716 -0.9369573328 C3 0.4517458000 2 C11_0 C -0.3381413285 0.1520861791 -0.8247684904 C3 0.0995224000 2 N0_0 N -0.3768058336 0.3674889116 -0.9993008610 N -0.5066723000 2 C9_0 C -0.2690740151 0.3269678645 -0.8973883534 C3 -0.4854364000 2 C1_0 C -0.3569368710 0.0513349305 -0.7648146210 C4 -0.1639421000 3 C10_0 C -0.2612480991 0.2427979661 -0.8340502210 C3 -0.1193350000 2 C2_0 C -0.4542825375 0.3556397690 -1.0454843832 C3 0.4659746000 2 H0_0 H -0.3285864043 0.4459665885 -1.0160112228 H 0.3325750000 0 C0_0 C -0.2012260704 0.4312512255 -0.9186661976 C2 0.5043514000 1 H1_0 H -0.3874291695 0.1121959781 -0.7209200167 H 0.0677642000 0 H2_0 H -0.2894504741 0.0002264495 -0.7456941538 H 0.0677642000 0 H3_0 H -0.4065982843 -0.0380077008 -0.7804870138 H 0.0677642000 0 H8_0 H -0.1998843659 0.2500800409 -0.7971361283 H 0.1201610000 0 C3_0 C -0.4585619888 0.4411588254 -1.1091592935 C3 -0.3694294000 2 C7_0 C -0.5328251453 0.2617014196 -1.0338227392 C3 -0.1393062000 2 N2_0 N -0.1458740883 0.5187950689 -0.9372929270 N -0.4826460000 1 N1_0 N -0.3828981732 0.5390226845 -1.1280811249 N 0.6580224000 2 C4_0 C -0.5387351199 0.4322696377 -1.1562453729 C3 -0.0094750000 2 C6_0 C -0.6110383855 0.2547816228 -1.0806972117 C3 -0.1201610000 2 H7_0 H -0.5346876721 0.1924738293 -0.9872553705 H 0.1201610000 0 O0_0 O -0.3136423989 0.5619015944 -1.0843935276 O1 -0.3770620000 2 O1_0 O -0.3860455363 0.5989047293 -1.1871633004 O1 -0.3770620000 2 C5_0 C -0.6146224422 0.3402928623 -1.1423073199 C3 -0.1201610000 2 H4_0 H -0.5404591055 0.5022211669 -1.2027241882 H 0.1201610000 0 H6_0 H -0.6708588241 0.1828126271 -1.0690235837 H 0.1201610000 0 H5_0 H -0.6777408195 0.3361065558 -1.1777842484 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 12.5965032847 _cell_length_b 10.5552792420 _cell_length_c 9.0216972635 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.2765728740 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4130125499 0.6332500274 0.3692979008 S2 -0.0456008000 3 C8_0 C -0.3231804268 0.7328667674 0.4373645976 C3 0.4517458000 2 C11_0 C -0.4922078719 0.7580410256 0.3241153669 C3 0.0995224000 2 N0_0 N -0.2390190606 0.6960241037 0.5045012945 N -0.5066723000 2 C9_0 C -0.3547029887 0.8595589175 0.4245252399 C3 -0.4854364000 2 C1_0 C -0.5891103262 0.7318221385 0.2539620257 C4 -0.1639421000 3 C10_0 C -0.4506855167 0.8714026586 0.3600571440 C3 -0.1193350000 2 C2_0 C -0.1970642707 0.5770987290 0.5188416767 C3 0.4659746000 2 H0_0 H -0.2009950267 0.7640590445 0.5597407901 H 0.3325750000 0 C0_0 C -0.2999559057 0.9614053938 0.4786657338 C2 0.5043514000 1 H1_0 H -0.5682997724 0.7188917520 0.1314331791 H 0.0677642000 0 H2_0 H -0.6457217781 0.8111573357 0.2769388388 H 0.0677642000 0 H3_0 H -0.6319303348 0.6464647118 0.3011095998 H 0.0677642000 0 H8_0 H -0.4876882715 0.9620960584 0.3430373647 H 0.1201610000 0 C3_0 C -0.1293232636 0.5535093476 0.6279687654 C3 -0.3694294000 2 C7_0 C -0.2182549502 0.4738269497 0.4291649763 C3 -0.1393062000 2 N2_0 N -0.2542050399 1.0450571681 0.5257024068 N -0.4826460000 1 N1_0 N -0.0945274502 0.6533639565 0.7172554891 N 0.6580224000 2 C4_0 C -0.0919108199 0.4308841409 0.6506755522 C3 -0.0094750000 2 C6_0 C -0.1795933850 0.3536120387 0.4518175218 C3 -0.1201610000 2 H7_0 H -0.2606081059 0.4895593915 0.3351637297 H 0.1201610000 0 O0_0 O -0.1123424913 0.7675212280 0.6853686109 O1 -0.3770620000 2 O1_0 O -0.0467442233 0.6254732001 0.8224016976 O1 -0.3770620000 2 C5_0 C -0.1179200464 0.3305617443 0.5646861865 C3 -0.1201610000 2 H4_0 H -0.0404835043 0.4176806493 0.7350745402 H 0.1201610000 0 H6_0 H -0.1964817852 0.2760769826 0.3795581232 H 0.1201610000 0 H5_0 H -0.0878464378 0.2359907829 0.5816796736 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_997 _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 7.1418788820 _cell_length_b 8.1141502740 _cell_length_c 20.5572844573 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5977667540 0.3144609315 1.1225105786 S2 -0.0456008000 3 C8_0 C 0.6123162146 0.1087731987 1.1439693338 C3 0.4517458000 2 C11_0 C 0.5048003438 0.2695663522 1.0461250236 C3 0.0995224000 2 N0_0 N 0.6786539887 0.0450400821 1.2012008169 N -0.5066723000 2 C9_0 C 0.5481885295 0.0090558900 1.0927603674 C3 -0.4854364000 2 C1_0 C 0.4617135157 0.4029880611 0.9986500239 C4 -0.1639421000 3 C10_0 C 0.4860300430 0.1031626041 1.0381477747 C3 -0.1193350000 2 C2_0 C 0.7533766485 0.1179754176 1.2553989516 C3 0.4659746000 2 H0_0 H 0.6812072000 -0.0824604815 1.2051525646 H 0.3325750000 0 C0_0 C 0.5608661030 -0.1640535568 1.0941108773 C2 0.5043514000 1 H1_0 H 0.5868901837 0.4762359574 0.9874020215 H 0.0677642000 0 H2_0 H 0.3553394744 0.4884542683 1.0173063661 H 0.0677642000 0 H3_0 H 0.4112751647 0.3474755634 0.9533125103 H 0.0677642000 0 H8_0 H 0.4309512123 0.0474140475 0.9940046623 H 0.1201610000 0 C3_0 C 0.8310140646 0.0179347940 1.3062841082 C3 -0.3694294000 2 C7_0 C 0.7611183961 0.2905346392 1.2646518668 C3 -0.1393062000 2 N2_0 N 0.5786924383 -0.3075393049 1.0955092800 N -0.4826460000 1 N1_0 N 0.8280097863 -0.1584545833 1.3047365044 N 0.6580224000 2 C4_0 C 0.9159686366 0.0905665076 1.3608758355 C3 -0.0094750000 2 C6_0 C 0.8438220705 0.3593808962 1.3191686891 C3 -0.1201610000 2 H7_0 H 0.7013458455 0.3730474895 1.2285291287 H 0.1201610000 0 O0_0 O 0.7490889117 -0.2321130265 1.2577102927 O1 -0.3770620000 2 O1_0 O 0.9023116525 -0.2373416159 1.3500434026 O1 -0.3770620000 2 C5_0 C 0.9236569417 0.2594139586 1.3675880446 C3 -0.1201610000 2 H4_0 H 0.9755357460 0.0081637963 1.3969869493 H 0.1201610000 0 H6_0 H 0.8469099026 0.4932059325 1.3239755945 H 0.1201610000 0 H5_0 H 0.9909208680 0.3139668838 1.4099348404 H 0.1201610000 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 12.1912902255 _cell_length_b 7.9956322389 _cell_length_c 12.6068426461 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.0200171222 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1537764917 0.4805377033 0.9786543313 S2 -0.0456008000 3 C8_0 C -0.2287881484 0.5661892945 1.1059371892 C3 0.4517458000 2 C11_0 C -0.2639774052 0.5193423718 0.9222793027 C3 0.0995224000 2 N0_0 N -0.1741567652 0.5834158237 1.1867079826 N -0.5066723000 2 C9_0 C -0.3384141694 0.6171293565 1.1059504943 C3 -0.4854364000 2 C1_0 C -0.2506013025 0.4826115764 0.8029375338 C4 -0.1639421000 3 C10_0 C -0.3570438201 0.5884972687 1.0007508892 C3 -0.1193350000 2 C2_0 C -0.2141867642 0.5372033958 1.2967580460 C3 0.4659746000 2 H0_0 H -0.0915288189 0.6300636643 1.1642555163 H 0.3325750000 0 C0_0 C -0.4185550309 0.6987950034 1.1962092914 C2 0.5043514000 1 H1_0 H -0.2193623333 0.3551191006 0.7793508002 H 0.0677642000 0 H2_0 H -0.1884813921 0.5686182880 0.7473877859 H 0.0677642000 0 H3_0 H -0.3340237875 0.4992132970 0.7883099702 H 0.0677642000 0 H8_0 H -0.4358641181 0.6229598140 0.9828964773 H 0.1201610000 0 C3_0 C -0.1484596410 0.5685401022 1.3712398393 C3 -0.3694294000 2 C7_0 C -0.3204869471 0.4533432520 1.3408035774 C3 -0.1393062000 2 N2_0 N -0.4848828215 0.7679287723 1.2706638399 N -0.4826460000 1 N1_0 N -0.0399567129 0.6541591632 1.3368114726 N 0.6580224000 2 C4_0 C -0.1886895246 0.5154366903 1.4830168872 C3 -0.0094750000 2 C6_0 C -0.3589913265 0.4047602044 1.4514089472 C3 -0.1201610000 2 H7_0 H -0.3713750192 0.4235938029 1.2859211007 H 0.1201610000 0 O0_0 O -0.0004922993 0.7065289301 1.2370416514 O1 -0.3770620000 2 O1_0 O 0.0134097288 0.6785784217 1.4052640253 O1 -0.3770620000 2 C5_0 C -0.2933861399 0.4348950377 1.5235749116 C3 -0.1201610000 2 H4_0 H -0.1338950997 0.5378714798 1.5351150181 H 0.1201610000 0 H6_0 H -0.4413520128 0.3401481867 1.4830530954 H 0.1201610000 0 H5_0 H -0.3249002001 0.3925486111 1.6096689433 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_999 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.0940221880 _cell_length_b 8.1863268290 _cell_length_c 18.9806474336 _cell_angle_alpha 95.2044544128 _cell_angle_beta 85.1097795423 _cell_angle_gamma 108.8568690063 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0477149590 0.6660364405 0.5853171409 S2 -0.0456008000 3 C8_0 C 0.2629944904 0.6811736098 0.5620112450 C3 0.4517458000 2 C11_0 C 0.0416638351 0.5547829161 0.6599513724 C3 0.0995224000 2 N0_0 N 0.3638254405 0.7587123533 0.5050617091 N -0.5066723000 2 C9_0 C 0.3265782424 0.6004652592 0.6107928844 C3 -0.4854364000 2 C1_0 C -0.1201186223 0.4977731301 0.7071694740 C4 -0.1639421000 3 C10_0 C 0.1986339185 0.5293373058 0.6658435922 C3 -0.1193350000 2 C2_0 C 0.3251100367 0.8278372165 0.4480209983 C3 0.4659746000 2 H0_0 H 0.4912931944 0.7555365810 0.4998378053 H 0.3325750000 0 C0_0 C 0.4973805689 0.5902606226 0.6044350797 C2 0.5043514000 1 H1_0 H -0.1787182307 0.6009851637 0.7201764037 H 0.0677642000 0 H2_0 H -0.0886984041 0.4580555446 0.7566835324 H 0.0677642000 0 H3_0 H -0.2208039768 0.3879012071 0.6827397899 H 0.0677642000 0 H8_0 H 0.2227390447 0.4588201345 0.7076750199 H 0.1201610000 0 C3_0 C 0.4532061679 0.8780966743 0.3901658660 C3 -0.3694294000 2 C7_0 C 0.1621072108 0.8522925872 0.4417128294 C3 -0.1393062000 2 N2_0 N 0.6400387168 0.5826962968 0.5986113041 N -0.4826460000 1 N1_0 N 0.6222582069 0.8558462224 0.3882264769 N 0.6580224000 2 C4_0 C 0.4169766209 0.9502486298 0.3312264368 C3 -0.0094750000 2 C6_0 C 0.1292359410 0.9241724390 0.3833119991 C3 -0.1201610000 2 H7_0 H 0.0587982925 0.8151541957 0.4833055406 H 0.1201610000 0 O0_0 O 0.6728124734 0.8141514859 0.4433626813 O1 -0.3770620000 2 O1_0 O 0.7173004997 0.8792375592 0.3322741543 O1 -0.3770620000 2 C5_0 C 0.2571669820 0.9750620506 0.3277558007 C3 -0.1201610000 2 H4_0 H 0.5183984568 0.9831108578 0.2887014579 H 0.1201610000 0 H6_0 H 0.0006610227 0.9384063407 0.3806468143 H 0.1201610000 0 H5_0 H 0.2314646868 1.0329978136 0.2821989879 H 0.1201610000 0 H2_1 H 0.0294802351 0.9209994813 0.7469060033 H 0.0677642000 0 C1_1 C 0.0602833303 0.8896860216 0.7981373467 C4 -0.1639421000 3 C11_1 C 0.0999443815 1.0472622564 0.8476658010 C3 0.0995224000 2 H1_1 H -0.0505080555 0.7845594076 0.8191139398 H 0.0677642000 0 H3_1 H 0.1712691964 0.8395734895 0.7888604771 H 0.0677642000 0 S0_1 S 0.1967773123 1.0541177441 0.9266739454 S2 -0.0456008000 3 C10_1 C 0.0678639127 1.1990284665 0.8408396986 C3 -0.1193350000 2 C8_1 C 0.1990683168 1.2635973447 0.9504401354 C3 0.4517458000 2 C9_1 C 0.1225011980 1.3236685399 0.8988582790 C3 -0.4854364000 2 H8_1 H 0.0063503649 1.2218852562 0.7955557016 H 0.1201610000 0 N0_1 N 0.2689478125 1.3655075571 1.0088263620 N -0.5066723000 2 C0_1 C 0.1050721729 1.4900435043 0.9047550092 C2 0.5043514000 1 C2_1 C 0.3366309387 1.3317041756 1.0673377780 C3 0.4659746000 2 H0_1 H 0.2651924255 1.4914351601 1.0124726742 H 0.3325750000 0 N2_1 N 0.0921372634 1.6291796549 0.9104977618 N -0.4826460000 1 C3_1 C 0.3944164375 1.4651600500 1.1227697038 C3 -0.3694294000 2 C7_1 C 0.3529365925 1.1685963314 1.0775199732 C3 -0.1393062000 2 N1_1 N 0.3804235282 1.6350033745 1.1209735085 N 0.6580224000 2 C4_1 C 0.4684966320 1.4343626511 1.1825880342 C3 -0.0094750000 2 C6_1 C 0.4248563868 1.1405539551 1.1370125876 C3 -0.1201610000 2 H7_1 H 0.3079256924 1.0610499648 1.0383051946 H 0.1201610000 0 O0_1 O 0.3293123312 1.6766577924 1.0659448653 O1 -0.3770620000 2 O1_1 O 0.4197255071 1.7393476153 1.1737875339 O1 -0.3770620000 2 C5_1 C 0.4850287628 1.2742702373 1.1897790050 C3 -0.1201610000 2 H4_1 H 0.5121235924 1.5413975706 1.2222181370 H 0.1201610000 0 H6_1 H 0.4335351047 1.0120672724 1.1424025058 H 0.1201610000 0 H5_1 H 0.5445358994 1.2528030711 1.2359546900 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1000 _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 39.2902176108 _cell_length_b 31.1690334973 _cell_length_c 3.9180828948 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4236578644 -0.0868692603 0.4534575144 S2 -0.0456008000 3 C8_0 C -0.4122512307 -0.0353565292 0.5689634213 C3 0.4517458000 2 C11_0 C -0.4644315269 -0.0813653790 0.6191865989 C3 0.0995224000 2 N0_0 N -0.3821274268 -0.0148919900 0.5000733787 N -0.5066723000 2 C9_0 C -0.4392324741 -0.0150632812 0.7401301894 C3 -0.4854364000 2 C1_0 C -0.4901845746 -0.1161036565 0.5829773791 C4 -0.1639421000 3 C10_0 C -0.4685440971 -0.0419316578 0.7659836770 C3 -0.1193350000 2 C2_0 C -0.3530550626 -0.0281006385 0.3392899547 C3 0.4659746000 2 H0_0 H -0.3805380878 0.0172498500 0.5684978557 H 0.3325750000 0 C0_0 C -0.4372375739 0.0270801299 0.8690327198 C2 0.5043514000 1 H1_0 H -0.5134578288 -0.1070064181 0.7200163973 H 0.0677642000 0 H2_0 H -0.4807786721 -0.1468966268 0.6805568932 H 0.0677642000 0 H3_0 H -0.4968949214 -0.1208660107 0.3136836222 H 0.0677642000 0 H8_0 H -0.4919283359 -0.0326077475 0.8935928370 H 0.1201610000 0 C3_0 C -0.3257578951 0.0017382560 0.2842955600 C3 -0.3694294000 2 C7_0 C -0.3478666103 -0.0705595221 0.2222634951 C3 -0.1393062000 2 N2_0 N -0.4356322451 0.0620216779 0.9784629797 N -0.4826460000 1 N1_0 N -0.3269007075 0.0451752865 0.4036920833 N 0.6580224000 2 C4_0 C -0.2958432716 -0.0111099986 0.1156004847 C3 -0.0094750000 2 C6_0 C -0.3182062139 -0.0825590746 0.0574205860 C3 -0.1201610000 2 H7_0 H -0.3672345719 -0.0949089728 0.2646742515 H 0.1201610000 0 O0_0 O -0.3531493903 0.0585998240 0.5584082702 O1 -0.3770620000 2 O1_0 O -0.3017554648 0.0689820385 0.3576171338 O1 -0.3770620000 2 C5_0 C -0.2919316117 -0.0526950432 0.0015180820 C3 -0.1201610000 2 H4_0 H -0.2760907022 0.0128794367 0.0778005759 H 0.1201610000 0 H6_0 H -0.3155822169 -0.1157038724 -0.0285899591 H 0.1201610000 0 H5_0 H -0.2686529400 -0.0621167433 -0.1291858257 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1001 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2105257222 _cell_length_b 13.3036861764 _cell_length_c 23.8810764922 _cell_angle_alpha 90.0000000000 _cell_angle_beta 67.2189258693 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4293582163 0.6147819055 -0.8945820519 S2 -0.0456008000 3 C8_0 C 0.4680041630 0.7427581843 -0.8969752027 C3 0.4517458000 2 C11_0 C 0.3972840471 0.6057595869 -0.8184446163 C3 0.0995224000 2 N0_0 N 0.5164472153 0.8030366346 -0.9473626951 N -0.5066723000 2 C9_0 C 0.4540602639 0.7768380469 -0.8396313313 C3 -0.4854364000 2 C1_0 C 0.3490432471 0.5068101872 -0.7870054001 C4 -0.1639421000 3 C10_0 C 0.4155723645 0.6976207066 -0.7958420437 C3 -0.1193350000 2 C2_0 C 0.5203476095 0.7844499551 -1.0044123719 C3 0.4659746000 2 H0_0 H 0.5670465193 0.8731736033 -0.9446094290 H 0.3325750000 0 C0_0 C 0.4675240180 0.8791134311 -0.8268725632 C2 0.5043514000 1 H1_0 H 0.4555900984 0.4514854764 -0.8063950413 H 0.0677642000 0 H2_0 H 0.2291982766 0.4755785609 -0.7905004819 H 0.0677642000 0 H3_0 H 0.3267398918 0.5152486003 -0.7389483296 H 0.0677642000 0 H8_0 H 0.3977804283 0.7100220877 -0.7487823293 H 0.1201610000 0 C3_0 C 0.6022044409 0.8540500802 -1.0530692133 C3 -0.3694294000 2 C7_0 C 0.4442399835 0.6977489974 -1.0182596086 C3 -0.1393062000 2 N2_0 N 0.4748515272 0.9646226056 -0.8163119668 N -0.4826460000 1 N1_0 N 0.6866900750 0.9446063634 -1.0458946466 N 0.6580224000 2 C4_0 C 0.6048874126 0.8354823732 -1.1113138368 C3 -0.0094750000 2 C6_0 C 0.4493675581 0.6804161895 -1.0760624266 C3 -0.1201610000 2 H7_0 H 0.3734807666 0.6434929638 -0.9832325837 H 0.1201610000 0 O0_0 O 0.6789724765 0.9685610276 -0.9934552476 O1 -0.3770620000 2 O1_0 O 0.7664488826 0.9982498076 -1.0910445610 O1 -0.3770620000 2 C5_0 C 0.5307907649 0.7491367305 -1.1232790974 C3 -0.1201610000 2 H4_0 H 0.6631569512 0.8922693981 -1.1460070943 H 0.1201610000 0 H6_0 H 0.3840517843 0.6135586514 -1.0836908623 H 0.1201610000 0 H5_0 H 0.5333771609 0.7359475981 -1.1686379861 H 0.1201610000 0 N2_1 N 0.2027688795 0.4988434074 -0.9751191374 N -0.4826460000 1 C0_1 C 0.1416234802 0.4195750853 -0.9758508037 C2 0.5043514000 1 C9_1 C 0.0682002805 0.3245660432 -0.9772184310 C3 -0.4854364000 2 C8_1 C 0.0517271516 0.2853397107 -1.0293042851 C3 0.4517458000 2 C10_1 C -0.0008053467 0.2587748660 -0.9261611739 C3 -0.1193350000 2 S0_1 S -0.0471360418 0.1683640971 -1.0136844643 S2 -0.0456008000 3 N0_1 N 0.1035776039 0.3369260527 -1.0830898336 N -0.5066723000 2 C11_1 C -0.0670079662 0.1710079971 -0.9384588077 C3 0.0995224000 2 H8_1 H -0.0027402491 0.2784395741 -0.8816930686 H 0.1201610000 0 C2_1 C 0.0811456290 0.3166818638 -1.1358883576 C3 0.4659746000 2 H0_1 H 0.1505109055 0.4089154870 -1.0829050039 H 0.3325750000 0 C1_1 C -0.1503375553 0.0855871649 -0.8969174326 C4 -0.1639421000 3 C3_1 C 0.1015623782 0.3948541728 -1.1794526065 C3 -0.3694294000 2 C7_1 C 0.0330974683 0.2207554230 -1.1498631081 C3 -0.1393062000 2 H1_1 H -0.0927875272 0.0130820285 -0.9168064544 H 0.0677642000 0 H2_1 H -0.2931229476 0.0809274611 -0.8855423822 H 0.0677642000 0 H3_1 H -0.1293298917 0.0951891019 -0.8545486855 H 0.0677642000 0 N1_1 N 0.1393768304 0.4969111774 -1.1691619593 N 0.6580224000 2 C4_1 C 0.0787867259 0.3752737728 -1.2337149861 C3 -0.0094750000 2 C6_1 C 0.0101909374 0.2031006909 -1.2034856142 C3 -0.1201610000 2 H7_1 H 0.0146176699 0.1584544864 -1.1185348765 H 0.1201610000 0 O0_1 O 0.1070632204 0.5658152373 -1.1987639555 O1 -0.3770620000 2 O1_1 O 0.2042434191 0.5144692201 -1.1299653942 O1 -0.3770620000 2 C5_1 C 0.0349329263 0.2800031001 -1.2462490890 C3 -0.1201610000 2 H4_1 H 0.0983129465 0.4373254706 -1.2653409530 H 0.1201610000 0 H6_1 H -0.0276926309 0.1281863460 -1.2124253889 H 0.1201610000 0 H5_1 H 0.0192876822 0.2645415253 -1.2886219034 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1002 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.6058681473 _cell_length_b 8.1456054945 _cell_length_c 20.9700958622 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.7207949357 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2047788394 0.9390361478 -0.4278017175 S2 -0.0456008000 3 C8_0 C 0.1763968448 1.1423578292 -0.4461716291 C3 0.4517458000 2 C11_0 C 0.2725513518 0.9851436352 -0.3488125095 C3 0.0995224000 2 N0_0 N 0.1202422258 1.2042993636 -0.5037069800 N -0.5066723000 2 C9_0 C 0.2194429239 1.2428172299 -0.3924791096 C3 -0.4854364000 2 C1_0 C 0.3197238369 0.8531963577 -0.3028450797 C4 -0.1639421000 3 C10_0 C 0.2736168814 1.1507524220 -0.3378706309 C3 -0.1193350000 2 C2_0 C 0.0682481695 1.1293636671 -0.5597782981 C3 0.4659746000 2 H0_0 H 0.1128936990 1.3309293306 -0.5069176598 H 0.3325750000 0 C0_0 C 0.2086273471 1.4145834413 -0.3936093638 C2 0.5043514000 1 H1_0 H 0.3728197374 0.7877855834 -0.3220895842 H 0.0677642000 0 H2_0 H 0.2684877693 0.7610672460 -0.2954233522 H 0.0677642000 0 H3_0 H 0.3557173858 0.9078022488 -0.2552598678 H 0.0677642000 0 H8_0 H 0.3114101040 1.2070136653 -0.2916735137 H 0.1201610000 0 C3_0 C 0.0192609987 1.2266082838 -0.6149691218 C3 -0.3694294000 2 C7_0 C 0.0598038488 0.9571030943 -0.5672631040 C3 -0.1393062000 2 N2_0 N 0.1988876244 1.5574222662 -0.3957476659 N -0.4826460000 1 N1_0 N 0.0213221576 1.4027310851 -0.6147237846 N 0.6580224000 2 C4_0 C -0.0334599081 1.1519433978 -0.6730520930 C3 -0.0094750000 2 C6_0 C 0.0060249169 0.8861020294 -0.6246053524 C3 -0.1201610000 2 H7_0 H 0.0949857610 0.8764294862 -0.5272250082 H 0.1201610000 0 O0_0 O 0.0609130123 1.4780122937 -0.5620934076 O1 -0.3770620000 2 O1_0 O -0.0157290645 1.4785411520 -0.6664731483 O1 -0.3770620000 2 C5_0 C -0.0409107217 0.9833126072 -0.6782830553 C3 -0.1201610000 2 H4_0 H -0.0678144444 1.2326550777 -0.7132752899 H 0.1201610000 0 H6_0 H 0.0005582880 0.7526625213 -0.6275205517 H 0.1201610000 0 H5_0 H -0.0828557236 0.9269170634 -0.7233178652 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1003 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 38.7590800863 _cell_length_b 3.8698212491 _cell_length_c 16.3189553577 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.2913499332 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3881589296 0.9326543049 0.2932694891 S2 -0.0456008000 3 C8_0 C 0.3984561252 0.7645905579 0.3941808381 C3 0.4517458000 2 C11_0 C 0.4325223665 0.9768131217 0.2906464005 C3 0.0995224000 2 N0_0 N 0.3747160620 0.6970498961 0.4436485851 N -0.5066723000 2 C9_0 C 0.4352297899 0.7407350206 0.4235147946 C3 -0.4854364000 2 C1_0 C 0.4427745122 1.1149457858 0.2144685379 C4 -0.1639421000 3 C10_0 C 0.4542164395 0.8651055444 0.3642825994 C3 -0.1193350000 2 C2_0 C 0.3398216568 0.6027609055 0.4213403094 C3 0.4659746000 2 H0_0 H 0.3834351142 0.7291959278 0.5079158841 H 0.3325750000 0 C0_0 C 0.4513053616 0.5952666211 0.5022542121 C2 0.5043514000 1 H1_0 H 0.4419007081 0.9157613159 0.1659552329 H 0.0677642000 0 H2_0 H 0.4700240396 1.2127619764 0.2319676117 H 0.0677642000 0 H3_0 H 0.4255807100 1.3278549659 0.1858413802 H 0.0677642000 0 H8_0 H 0.4830262705 0.8634055409 0.3763262084 H 0.1201610000 0 C3_0 C 0.3186864042 0.5845920491 0.4828369154 C3 -0.3694294000 2 C7_0 C 0.3228340975 0.5136112687 0.3376154980 C3 -0.1393062000 2 N2_0 N 0.4643549532 0.4664066720 0.5668161621 N -0.4826460000 1 N1_0 N 0.3323586655 0.6670747134 0.5699216417 N 0.6580224000 2 C4_0 C 0.2827924272 0.4879275330 0.4592803782 C3 -0.0094750000 2 C6_0 C 0.2877103257 0.4130703414 0.3164994969 C3 -0.1201610000 2 H7_0 H 0.3379207220 0.5144288829 0.2890324903 H 0.1201610000 0 O0_0 O 0.3121989043 0.6594735226 0.6195999057 O1 -0.3770620000 2 O1_0 O 0.3647760995 0.7488756667 0.5946589441 O1 -0.3770620000 2 C5_0 C 0.2671011838 0.4020840790 0.3771128998 C3 -0.1201610000 2 H4_0 H 0.2680435386 0.4850336422 0.5084193360 H 0.1201610000 0 H6_0 H 0.2762193865 0.3397420619 0.2514512776 H 0.1201610000 0 H5_0 H 0.2392713054 0.3270424928 0.3600898169 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1004 _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 8.3506041523 _cell_length_b 8.3506041523 _cell_length_c 29.7316541218 _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 -0.2237549552 0.0158194108 0.0825792736 S2 -0.0456008000 3 C8_0 C -0.3805391382 -0.1672634981 0.0500124848 C3 0.4517458000 2 C11_0 C -0.3190856896 -0.1006730032 0.1326347564 C3 0.0995224000 2 N0_0 N -0.4013206875 -0.1691092123 0.0041978508 N -0.5066723000 2 C9_0 C -0.5008437871 -0.3151098605 0.0777062167 C3 -0.4854364000 2 C1_0 C -0.2433500560 -0.0094688061 0.1768753512 C4 -0.1639421000 3 C10_0 C -0.4641754842 -0.2743169364 0.1244759049 C3 -0.1193350000 2 C2_0 C -0.3025840934 -0.0368048562 -0.0275591261 C3 0.4659746000 2 H0_0 H -0.5186793502 -0.2797273609 -0.0093869096 H 0.3325750000 0 C0_0 C -0.6525315226 -0.4768269454 0.0603116833 C2 0.5043514000 1 H1_0 H -0.1909624475 0.1400222991 0.1754579357 H 0.0677642000 0 H2_0 H -0.1297295721 -0.0296051665 0.1885572363 H 0.0677642000 0 H3_0 H -0.3521644232 -0.0700947666 0.2025373848 H 0.0677642000 0 H8_0 H -0.5479664873 -0.3681136985 0.1511011576 H 0.1201610000 0 C3_0 C -0.3724974938 -0.0526616005 -0.0724369973 C3 -0.3694294000 2 C7_0 C -0.1295660761 0.1202456604 -0.0180595858 C3 -0.1393062000 2 N2_0 N -0.7802804285 -0.6085155499 0.0453809564 N -0.4826460000 1 N1_0 N -0.5410655263 -0.2093664738 -0.0872623884 N 0.6580224000 2 C4_0 C -0.2767318967 0.0896607474 -0.1039462895 C3 -0.0094750000 2 C6_0 C -0.0356884190 0.2564973787 -0.0498721321 C3 -0.1201610000 2 H7_0 H -0.0624135096 0.1360445503 0.0142846711 H 0.1201610000 0 O0_0 O -0.6298615414 -0.3435928134 -0.0605000651 O1 -0.3770620000 2 O1_0 O -0.5979355365 -0.2126299033 -0.1263393905 O1 -0.3770620000 2 C5_0 C -0.1106835681 0.2437814198 -0.0928723737 C3 -0.1201610000 2 H4_0 H -0.3380933550 0.0765753528 -0.1369462988 H 0.1201610000 0 H6_0 H 0.0983985971 0.3738712482 -0.0411146058 H 0.1201610000 0 H5_0 H -0.0389806063 0.3541411150 -0.1173189465 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1005 _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 21.2195037192 _cell_length_b 3.8998472290 _cell_length_c 14.4202405912 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3610007403 0.9538106468 0.7374101830 S2 -0.0456008000 3 C8_0 C 0.3426338742 0.8554689391 0.8508092125 C3 0.4517458000 2 C11_0 C 0.4371729834 0.7953568770 0.7473291502 C3 0.0995224000 2 N0_0 N 0.2862854304 0.9148399710 0.8945699652 N -0.5066723000 2 C9_0 C 0.3942225853 0.6983765260 0.8946436093 C3 -0.4854364000 2 C1_0 C 0.4805249835 0.8060421185 0.6659649191 C4 -0.1639421000 3 C10_0 C 0.4475536257 0.6687899740 0.8345874251 C3 -0.1193350000 2 C2_0 C 0.2310923131 1.0574615668 0.8637359006 C3 0.4659746000 2 H0_0 H 0.2823610838 0.8308990418 0.9625347720 H 0.3325750000 0 C0_0 C 0.3908861651 0.5690904594 0.9857818294 C2 0.5043514000 1 H1_0 H 0.4931564663 1.0696809447 0.6464136057 H 0.0677642000 0 H2_0 H 0.4587582223 0.6863651750 0.6049046643 H 0.0677642000 0 H3_0 H 0.5242875059 0.6672686721 0.6810930777 H 0.0677642000 0 H8_0 H 0.4917664212 0.5515974107 0.8558303392 H 0.1201610000 0 C3_0 C 0.1760776185 1.0501830439 0.9215378722 C3 -0.3694294000 2 C7_0 C 0.2242823527 1.2121223932 0.7755368362 C3 -0.1393062000 2 N2_0 N 0.3859988840 0.4548901202 1.0606177499 N -0.4826460000 1 N1_0 N 0.1747834990 0.8812247154 1.0095625671 N 0.6580224000 2 C4_0 C 0.1190684478 1.1961270685 0.8913450450 C3 -0.0094750000 2 C6_0 C 0.1677248504 1.3541517668 0.7471085757 C3 -0.1201610000 2 H7_0 H 0.2639111651 1.2246109056 0.7278900244 H 0.1201610000 0 O0_0 O 0.2258703267 0.7777326418 1.0456224927 O1 -0.3770620000 2 O1_0 O 0.1229686139 0.8332564827 1.0485323140 O1 -0.3770620000 2 C5_0 C 0.1145938242 1.3481971928 0.8052849930 C3 -0.1201610000 2 H4_0 H 0.0792403836 1.1870442640 0.9387299429 H 0.1201610000 0 H6_0 H 0.1646285976 1.4736916881 0.6789732275 H 0.1201610000 0 H5_0 H 0.0704718189 1.4632219034 0.7829298617 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1006 _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 42.9146364533 _cell_length_b 14.1565989152 _cell_length_c 7.9672080808 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0803496185 -0.3320786347 -0.4004695413 S2 -0.0456008000 3 C8_0 C -0.0906114752 -0.2334442622 -0.2852629247 C3 0.4517458000 2 C11_0 C -0.0406848491 -0.3096408122 -0.3788299623 C3 0.0995224000 2 N0_0 N -0.1201527658 -0.2023629680 -0.2491947440 N -0.5066723000 2 C9_0 C -0.0638210794 -0.1850371257 -0.2320356957 C3 -0.4854364000 2 C1_0 C -0.0170130935 -0.3731990660 -0.4559373891 C4 -0.1639421000 3 C10_0 C -0.0357356097 -0.2295032542 -0.2866830652 C3 -0.1193350000 2 C2_0 C -0.1489120404 -0.2386124948 -0.2866810791 C3 0.4659746000 2 H0_0 H -0.1219794778 -0.1402911984 -0.1807795514 H 0.3325750000 0 C0_0 C -0.0654486214 -0.0996251897 -0.1421520411 C2 0.5043514000 1 H1_0 H -0.0210626229 -0.3820910758 -0.5911612451 H 0.0677642000 0 H2_0 H -0.0178145388 -0.4441647635 -0.4004440902 H 0.0677642000 0 H3_0 H 0.0063009577 -0.3432545833 -0.4365672260 H 0.0677642000 0 H8_0 H -0.0125950258 -0.2020180869 -0.2600269610 H 0.1201610000 0 C3_0 C -0.1766268255 -0.1906749311 -0.2324818159 C3 -0.3694294000 2 C7_0 C -0.1531956382 -0.3231125305 -0.3784568029 C3 -0.1393062000 2 N2_0 N -0.0676298646 -0.0277922912 -0.0700785133 N -0.4826460000 1 N1_0 N -0.1760003432 -0.1035755471 -0.1414660449 N 0.6580224000 2 C4_0 C -0.2062442638 -0.2278797156 -0.2685369463 C3 -0.0094750000 2 C6_0 C -0.1825464698 -0.3579024918 -0.4140918338 C3 -0.1201610000 2 H7_0 H -0.1331953581 -0.3626583067 -0.4238520527 H 0.1201610000 0 O0_0 O -0.1500462011 -0.0653636937 -0.1072966987 O1 -0.3770620000 2 O1_0 O -0.2011245332 -0.0660680817 -0.0979379171 O1 -0.3770620000 2 C5_0 C -0.2093871594 -0.3105464791 -0.3585364828 C3 -0.1201610000 2 H4_0 H -0.2262656323 -0.1887699685 -0.2221424976 H 0.1201610000 0 H6_0 H -0.1846030966 -0.4235471000 -0.4846217196 H 0.1201610000 0 H5_0 H -0.2323534894 -0.3392767513 -0.3859378598 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 8.2036470659 _cell_length_b 7.2066230019 _cell_length_c 21.1528633782 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.7068317637 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6764013575 0.0988105939 0.4224831631 S2 -0.0456008000 3 C8_0 C -0.4653261280 0.1712093817 0.4030604230 C3 0.4517458000 2 C11_0 C -0.7263306562 0.1692772249 0.5050518683 C3 0.0995224000 2 N0_0 N -0.3377969553 0.1456428735 0.3436647756 N -0.5066723000 2 C9_0 C -0.4357924988 0.2459838682 0.4596805141 C3 -0.4854364000 2 C1_0 C -0.9034597076 0.1492041775 0.5521075101 C4 -0.1639421000 3 C10_0 C -0.5854434844 0.2435859899 0.5169389230 C3 -0.1193350000 2 C2_0 C -0.3457095552 0.1167133406 0.2806421002 C3 0.4659746000 2 H0_0 H -0.2120866202 0.1518108016 0.3441819789 H 0.3325750000 0 C0_0 C -0.2729775443 0.3076723183 0.4597866620 C2 0.5043514000 1 H1_0 H -0.9450982271 0.0035295532 0.5580250225 H 0.0677642000 0 H2_0 H -0.9958208863 0.2289035967 0.5349359269 H 0.0677642000 0 H3_0 H -0.9063097788 0.2023016485 0.6010187679 H 0.0677642000 0 H8_0 H -0.5881875360 0.2969856271 0.5653360705 H 0.1201610000 0 C3_0 C -0.1919298490 0.0816691248 0.2264927346 C3 -0.3694294000 2 C7_0 C -0.5010720138 0.1226314094 0.2651621773 C3 -0.1393062000 2 N2_0 N -0.1363036306 0.3548243093 0.4597694405 N -0.4826460000 1 N1_0 N -0.0249662527 0.0785591734 0.2347892654 N 0.6580224000 2 C4_0 C -0.1985276398 0.0507785824 0.1616941266 C3 -0.0094750000 2 C6_0 C -0.5044613754 0.0969097899 0.2007590377 C3 -0.1201610000 2 H7_0 H -0.6208612319 0.1533185892 0.3040265842 H 0.1201610000 0 O0_0 O -0.0099898284 0.1061101980 0.2919901584 O1 -0.3770620000 2 O1_0 O 0.1035724691 0.0497666399 0.1852754220 O1 -0.3770620000 2 C5_0 C -0.3529203964 0.0598069530 0.1485574521 C3 -0.1201610000 2 H4_0 H -0.0798881565 0.0177735920 0.1225166175 H 0.1201610000 0 H6_0 H -0.6282049745 0.1032327267 0.1917404404 H 0.1201610000 0 H5_0 H -0.3551323920 0.0366896002 0.0979734644 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1008 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.6625226182 _cell_length_b 11.7834928581 _cell_length_c 15.8755803229 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.8877111381 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4019939915 0.0182492387 -0.3079516016 S2 -0.0456008000 3 C8_0 C -0.5249592529 -0.0104427546 -0.3972512428 C3 0.4517458000 2 C11_0 C -0.4241987342 0.1635454019 -0.3127225781 C3 0.0995224000 2 N0_0 N -0.5648968016 -0.1145214507 -0.4345918040 N -0.5066723000 2 C9_0 C -0.5804734286 0.0912191023 -0.4304185849 C3 -0.4854364000 2 C1_0 C -0.3420380341 0.2396457626 -0.2434248087 C4 -0.1639421000 3 C10_0 C -0.5218682257 0.1890601022 -0.3817610072 C3 -0.1193350000 2 C2_0 C -0.5293999235 -0.2225092045 -0.4057033129 C3 0.4659746000 2 H0_0 H -0.6356411010 -0.1154568437 -0.4956853812 H 0.3325750000 0 C0_0 C -0.6844489416 0.0939255259 -0.5012665385 C2 0.5043514000 1 H1_0 H -0.3760387266 0.3130452813 -0.2261145083 H 0.0677642000 0 H2_0 H -0.2907182302 0.2713227187 -0.2710364354 H 0.0677642000 0 H3_0 H -0.2935634018 0.1959164336 -0.1759987934 H 0.0677642000 0 H8_0 H -0.5545104075 0.2741896083 -0.3961910225 H 0.1201610000 0 C3_0 C -0.5848048751 -0.3178153260 -0.4634139704 C3 -0.3694294000 2 C7_0 C -0.4396791371 -0.2471458467 -0.3198369336 C3 -0.1393062000 2 N2_0 N -0.7711512415 0.0949177979 -0.5596284510 N -0.4826460000 1 N1_0 N -0.6784777252 -0.3056566296 -0.5505814175 N 0.6580224000 2 C4_0 C -0.5493842723 -0.4292367858 -0.4355840327 C3 -0.0094750000 2 C6_0 C -0.4067118156 -0.3577624552 -0.2933975605 C3 -0.1201610000 2 H7_0 H -0.3965177009 -0.1791433042 -0.2710094197 H 0.1201610000 0 O0_0 O -0.7186464402 -0.2076852994 -0.5757034732 O1 -0.3770620000 2 O1_0 O -0.7197933059 -0.3905356890 -0.6010427241 O1 -0.3770620000 2 C5_0 C -0.4607710289 -0.4496467776 -0.3515436005 C3 -0.1201610000 2 H4_0 H -0.5952718345 -0.4979172909 -0.4814193975 H 0.1201610000 0 H6_0 H -0.3387978041 -0.3722115278 -0.2250392310 H 0.1201610000 0 H5_0 H -0.4337118206 -0.5360416407 -0.3301562180 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1009 _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 17.4646688445 _cell_length_b 19.5920535609 _cell_length_c 7.0108683554 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5760742154 0.0948197949 0.7741944484 S2 -0.0456008000 3 C8_0 C -0.6559286590 0.1432365942 0.7205579147 C3 0.4517458000 2 C11_0 C -0.5136773722 0.1628420465 0.7379588317 C3 0.0995224000 2 N0_0 N -0.7313265963 0.1237661813 0.7260992130 N -0.5066723000 2 C9_0 C -0.6336976158 0.2099326550 0.6732873421 C3 -0.4854364000 2 C1_0 C -0.4297118161 0.1526566297 0.7629144996 C4 -0.1639421000 3 C10_0 C -0.5528915705 0.2203260006 0.6854580056 C3 -0.1193350000 2 C2_0 C -0.7655231185 0.0618393212 0.7555643197 C3 0.4659746000 2 H0_0 H -0.7717255779 0.1619471893 0.7051284232 H 0.3325750000 0 C0_0 C -0.6888375224 0.2578777961 0.6132201666 C2 0.5043514000 1 H1_0 H -0.4071230127 0.1148476873 0.6614469717 H 0.0677642000 0 H2_0 H -0.4156394794 0.1348622383 0.9076516107 H 0.0677642000 0 H3_0 H -0.3996118452 0.2009117858 0.7374454039 H 0.0677642000 0 H8_0 H -0.5247469820 0.2688446231 0.6568353828 H 0.1201610000 0 C3_0 C -0.8474915509 0.0566986002 0.7632318684 C3 -0.3694294000 2 C7_0 C -0.7237318741 0.0006700663 0.7794452057 C3 -0.1393062000 2 N2_0 N -0.7377625966 0.2941805406 0.5605818450 N -0.4826460000 1 N1_0 N -0.8968614750 0.1147093020 0.7426106540 N 0.6580224000 2 C4_0 C -0.8829495668 -0.0070407638 0.7899602242 C3 -0.0094750000 2 C6_0 C -0.7598734257 -0.0613458861 0.8057804760 C3 -0.1201610000 2 H7_0 H -0.6615781402 0.0018029662 0.7727591383 H 0.1201610000 0 O0_0 O -0.8678925416 0.1723383378 0.7025372702 O1 -0.3770620000 2 O1_0 O -0.9674494348 0.1075890149 0.7615331296 O1 -0.3770620000 2 C5_0 C -0.8401184205 -0.0657144996 0.8102757740 C3 -0.1201610000 2 H4_0 H -0.9449940409 -0.0092537773 0.7928111205 H 0.1201610000 0 H6_0 H -0.7262494492 -0.1076992496 0.8222714470 H 0.1201610000 0 H5_0 H -0.8681551010 -0.1148501426 0.8292017822 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1010 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1353262729 _cell_length_b 8.2874039762 _cell_length_c 20.6014510238 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.7499494952 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.5099301382 0.7005886834 -0.9331530663 S2 -0.0456008000 3 C8_0 C -1.4026895699 0.8757654326 -0.8984179845 C3 0.4517458000 2 C11_0 C -1.7205205588 0.7987068738 -0.9688202877 C3 0.0995224000 2 N0_0 N -1.2181215046 0.8931152387 -0.8641400367 N -0.5066723000 2 C9_0 C -1.5289981672 1.0065633637 -0.9142759728 C3 -0.4854364000 2 C1_0 C -1.8842398957 0.7036477975 -1.0070322606 C4 -0.1639421000 3 C10_0 C -1.7082951608 0.9601141299 -0.9544576429 C3 -0.1193350000 2 C2_0 C -1.0769517656 0.7820554577 -0.8419703421 C3 0.4659746000 2 H0_0 H -1.1679760105 1.0099822395 -0.8547696104 H 0.3325750000 0 C0_0 C -1.4762678838 1.1656595902 -0.8941617733 C2 0.5043514000 1 H1_0 H -1.9830574912 0.6654511500 -0.9752965021 H 0.0677642000 0 H2_0 H -1.8346396609 0.5948709405 -1.0287961112 H 0.0677642000 0 H3_0 H -1.9645732291 0.7752041794 -1.0483320478 H 0.0677642000 0 H8_0 H -1.8228279917 1.0457521948 -0.9720232562 H 0.1201610000 0 C3_0 C -0.8865885036 0.8344964813 -0.8126361411 C3 -0.3694294000 2 C7_0 C -1.1088332943 0.6139696724 -0.8460489167 C3 -0.1393062000 2 N2_0 N -1.4262118807 1.2965223008 -0.8774175593 N -0.4826460000 1 N1_0 N -0.8352043962 1.0017667766 -0.8051204551 N 0.6580224000 2 C4_0 C -0.7398003694 0.7221366788 -0.7907318236 C3 -0.0094750000 2 C6_0 C -0.9610590942 0.5054294589 -0.8251319519 C3 -0.1201610000 2 H7_0 H -1.2519162128 0.5654584426 -0.8636477357 H 0.1201610000 0 O0_0 O -0.9597577658 1.1079326343 -0.8282206075 O1 -0.3770620000 2 O1_0 O -0.6709382245 1.0408795108 -0.7767707273 O1 -0.3770620000 2 C5_0 C -0.7749071184 0.5585035614 -0.7978915326 C3 -0.1201610000 2 H4_0 H -0.5984414937 0.7673000280 -0.7683733432 H 0.1201610000 0 H6_0 H -0.9911473467 0.3765649438 -0.8292048083 H 0.1201610000 0 H5_0 H -0.6590799382 0.4726534346 -0.7824148331 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 7.8669471432 _cell_length_b 41.6361328978 _cell_length_c 8.0285450990 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.4588400137 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3768405836 0.6590014903 0.0593689661 S2 -0.0456008000 3 C8_0 C -0.5364813306 0.6675292758 0.2799024159 C3 0.4517458000 2 C11_0 C -0.3368432232 0.6993665307 0.0009743966 C3 0.0995224000 2 N0_0 N -0.6475005676 0.6460572931 0.4092234887 N -0.5066723000 2 C9_0 C -0.5521908708 0.7008739340 0.3070385038 C3 -0.4854364000 2 C1_0 C -0.2036335205 0.7091652883 -0.1863008591 C4 -0.1639421000 3 C10_0 C -0.4398410484 0.7185139364 0.1464328342 C3 -0.1193350000 2 C2_0 C -0.6361443464 0.6133892000 0.4226537962 C3 0.4659746000 2 H0_0 H -0.7645330266 0.6551993772 0.5158859420 H 0.3325750000 0 C0_0 C -0.6623689193 0.7149093403 0.4773154819 C2 0.5043514000 1 H1_0 H -0.2232704387 0.7347663822 -0.2062040653 H 0.0677642000 0 H2_0 H -0.2256422353 0.6952822415 -0.2919681381 H 0.0677642000 0 H3_0 H -0.0575015112 0.7057713193 -0.2079598097 H 0.0677642000 0 H8_0 H -0.4390688864 0.7446003928 0.1406048274 H 0.1201610000 0 C3_0 C -0.7798971237 0.5959948644 0.5676651285 C3 -0.3694294000 2 C7_0 C -0.4847360221 0.5952366200 0.2988686358 C3 -0.1393062000 2 N2_0 N -0.7492261771 0.7263332119 0.6213637177 N -0.4826460000 1 N1_0 N -0.9400220508 0.6114606353 0.7046233902 N 0.6580224000 2 C4_0 C -0.7679686368 0.5625036515 0.5824451270 C3 -0.0094750000 2 C6_0 C -0.4765344434 0.5622667772 0.3158076537 C3 -0.1201610000 2 H7_0 H -0.3697390975 0.6072500007 0.1889414030 H 0.1201610000 0 O0_0 O -0.9618118665 0.6414602215 0.6929243701 O1 -0.3770620000 2 O1_0 O -1.0547266402 0.5953067783 0.8327290092 O1 -0.3770620000 2 C5_0 C -0.6185331128 0.5455730587 0.4575696892 C3 -0.1201610000 2 H4_0 H -0.8778821731 0.5502194684 0.6954805819 H 0.1201610000 0 H6_0 H -0.3553849889 0.5493304776 0.2191600811 H 0.1201610000 0 H5_0 H -0.6119363948 0.5196987748 0.4728257167 H 0.1201610000 0 H7_1 H -0.6891262073 0.6381016824 -0.1132404330 H 0.1201610000 0 C7_1 C -0.7956401303 0.6501215993 0.0040325380 C3 -0.1393062000 2 C2_1 C -0.9168207307 0.6318386925 0.1549439970 C3 0.4659746000 2 C6_1 C -0.8097085817 0.6832024366 -0.0000130259 C3 -0.1201610000 2 N0_1 N -0.9028819858 0.5990946984 0.1636194532 N -0.5066723000 2 C3_1 C -1.0590663828 0.6492645993 0.3008942817 C3 -0.3694294000 2 C5_1 C -0.9465575678 0.6999970859 0.1458687569 C3 -0.1201610000 2 H6_1 H -0.7141841919 0.6963417815 -0.1195888161 H 0.1201610000 0 C8_1 C -0.7723627862 0.5779295676 0.0491044687 C3 0.4517458000 2 H0_1 H -1.0077370903 0.5897969235 0.2805546515 H 0.3325750000 0 N1_1 N -1.1952288656 0.6338293466 0.4598858609 N 0.6580224000 2 C4_1 C -1.0709926540 0.6829140652 0.2932474665 C3 -0.0094750000 2 H5_1 H -0.9528320946 0.7260825664 0.1425481077 H 0.1201610000 0 S0_1 S -0.5483775096 0.5873090529 -0.1072974773 S2 -0.0456008000 3 C9_1 C -0.7983351359 0.5445458352 0.0565600257 C3 -0.4854364000 2 O0_1 O -1.3232210552 0.6500269707 0.5756802574 O1 -0.3770620000 2 O1_1 O -1.1829605847 0.6038084045 0.4798289835 O1 -0.3770620000 2 H4_1 H -1.1817949115 0.6948377589 0.4072670902 H 0.1201610000 0 C11_1 C -0.4872407089 0.5472654507 -0.1584936751 C3 0.0995224000 2 C0_1 C -0.9676389542 0.5291838510 0.1658848321 C2 0.5043514000 1 C10_1 C -0.6345558506 0.5276117362 -0.0613264505 C3 -0.1193350000 2 C1_1 C -0.2971968718 0.5382244615 -0.2951812557 C4 -0.1639421000 3 N2_1 N -1.1077703594 0.5159342592 0.2543748519 N -0.4826460000 1 H8_1 H -0.6290769651 0.5016141056 -0.0743358644 H 0.1201610000 0 H1_1 H -0.1878379249 0.5512092028 -0.2714767191 H 0.0677642000 0 H2_1 H -0.2756514036 0.5123664046 -0.2863941841 H 0.0677642000 0 H3_1 H -0.2784879250 0.5434825780 -0.4357294738 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1012 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4993169718 _cell_length_b 8.2319256170 _cell_length_c 22.0902110439 _cell_angle_alpha 90.4217497003 _cell_angle_beta 87.4799185848 _cell_angle_gamma 115.5708692366 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8115009144 0.6285991609 0.9380312873 S2 -0.0456008000 3 C8_0 C 0.7588572512 0.4311768708 0.9771529807 C3 0.4517458000 2 C11_0 C 0.8502483221 0.5420514961 0.8693556429 C3 0.0995224000 2 N0_0 N 0.7121230590 0.3984541475 1.0378498607 N -0.5066723000 2 C9_0 C 0.7732332560 0.3026285717 0.9374869054 C3 -0.4854364000 2 C1_0 C 0.9007884241 0.6564965499 0.8133868802 C4 -0.1639421000 3 C10_0 C 0.8244758444 0.3681288613 0.8764810871 C3 -0.1193350000 2 C2_0 C 0.6996236521 0.5059113339 1.0838317489 C3 0.4659746000 2 H0_0 H 0.6811655616 0.2702573393 1.0535546046 H 0.3325750000 0 C0_0 C 0.7463353327 0.1311973453 0.9576180953 C2 0.5043514000 1 H1_0 H 0.9579830206 0.5974942832 0.7771979025 H 0.0677642000 0 H2_0 H 1.0142642217 0.7935232738 0.8211360997 H 0.0677642000 0 H3_0 H 0.7710003282 0.6678383539 0.7962792466 H 0.0677642000 0 H8_0 H 0.8430659003 0.2875078680 0.8396226900 H 0.1201610000 0 C3_0 C 0.6586704543 0.4393637546 1.1452617001 C3 -0.3694294000 2 C7_0 C 0.7252297264 0.6843231048 1.0743385859 C3 -0.1393062000 2 N2_0 N 0.7256278247 -0.0092739075 0.9759088881 N -0.4826460000 1 N1_0 N 0.6303351275 0.2617363443 1.1614533808 N 0.6580224000 2 C4_0 C 0.6468335243 0.5487612413 1.1930996330 C3 -0.0094750000 2 C6_0 C 0.7127179956 0.7894414754 1.1219369427 C3 -0.1201610000 2 H7_0 H 0.7518218052 0.7435602994 1.0290942637 H 0.1201610000 0 O0_0 O 0.6365080025 0.1558700239 1.1202637321 O1 -0.3770620000 2 O1_0 O 0.6012380134 0.2135265515 1.2159044682 O1 -0.3770620000 2 C5_0 C 0.6740051291 0.7227819775 1.1818408130 C3 -0.1201610000 2 H4_0 H 0.6123379079 0.4910265363 1.2386650101 H 0.1201610000 0 H6_0 H 0.7290634378 0.9247832660 1.1121492101 H 0.1201610000 0 H5_0 H 0.6624517989 0.8062251245 1.2188425097 H 0.1201610000 0 H4_1 H 0.6855273996 0.3526771887 0.7295011916 H 0.1201610000 0 C4_1 C 0.7000489054 0.2783215276 0.6902008023 C3 -0.0094750000 2 C3_1 C 0.7147658865 0.3568446042 0.6327598612 C3 -0.3694294000 2 C5_1 C 0.7006928823 0.1118410269 0.6959744291 C3 -0.1201610000 2 N1_1 N 0.7076978462 0.5278187368 0.6315965480 N 0.6580224000 2 C2_1 C 0.7332773208 0.2662321802 0.5787540267 C3 0.4659746000 2 C6_1 C 0.7144058239 0.0195439818 0.6434462662 C3 -0.1201610000 2 H5_1 H 0.6840260938 0.0498470756 0.7405031510 H 0.1201610000 0 O0_1 O 0.6764044992 0.5926441753 0.6801304633 O1 -0.3770620000 2 O1_1 O 0.7329564596 0.6111760216 0.5817171483 O1 -0.3770620000 2 N0_1 N 0.7486333131 0.3449317886 0.5232604393 N -0.5066723000 2 C7_1 C 0.7320127127 0.0953476685 0.5865647532 C3 -0.1393062000 2 H6_1 H 0.7091544368 -0.1145262177 0.6469891512 H 0.1201610000 0 C8_1 C 0.7633582449 0.2887541894 0.4654635877 C3 0.4517458000 2 H0_1 H 0.7426839028 0.4681191757 0.5274810960 H 0.3325750000 0 H7_1 H 0.7428238814 0.0189981605 0.5473576472 H 0.1201610000 0 S0_1 S 0.7916308024 0.0986977606 0.4439889355 S2 -0.0456008000 3 C9_1 C 0.7609790886 0.3871670858 0.4140637209 C3 -0.4854364000 2 C11_1 C 0.8009025734 0.1486260993 0.3672574153 C3 0.0995224000 2 C0_1 C 0.7417604683 0.5497406348 0.4177556770 C2 0.5043514000 1 C10_1 C 0.7815595669 0.3046669996 0.3588173402 C3 -0.1193350000 2 C1_1 C 0.8279726654 0.0296790293 0.3200978710 C4 -0.1639421000 3 N2_1 N 0.7271940722 0.6856002048 0.4215203753 N -0.4826460000 1 H8_1 H 0.7776923039 0.3581102156 0.3142570020 H 0.1201610000 0 H1_1 H 0.7476071545 -0.1130841284 0.3329433422 H 0.0677642000 0 H2_1 H 0.7735195277 0.0537998241 0.2773564080 H 0.0677642000 0 H3_1 H 0.9849252683 0.0587463854 0.3127113267 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 12.2706180206 _cell_length_b 7.4329457075 _cell_length_c 28.6251924399 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.9773742493 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2961144299 0.7798078206 0.5409873685 S2 -0.0456008000 3 C8_0 C -0.3007932188 0.6013456661 0.5787309012 C3 0.4517458000 2 C11_0 C -0.1496567907 0.7417461791 0.5504570547 C3 0.0995224000 2 N0_0 N -0.3943780046 0.5497817632 0.5906834788 N -0.5066723000 2 C9_0 C -0.1910223525 0.5150256525 0.5977481186 C3 -0.4854364000 2 C1_0 C -0.0889969024 0.8580881220 0.5252416484 C4 -0.1639421000 3 C10_0 C -0.1060615847 0.5975610967 0.5815045806 C3 -0.1193350000 2 C2_0 C -0.5112911200 0.5934473933 0.5697326650 C3 0.4659746000 2 H0_0 H -0.3771154986 0.4660916618 0.6216035944 H 0.3325750000 0 C0_0 C -0.1720371567 0.3555297193 0.6261824710 C2 0.5043514000 1 H1_0 H 0.0028876335 0.8150759737 0.5368362537 H 0.0677642000 0 H2_0 H -0.0888382046 1.0004177001 0.5357165911 H 0.0677642000 0 H3_0 H -0.1299626670 0.8481452776 0.4839942737 H 0.0677642000 0 H8_0 H -0.0172786451 0.5456240156 0.5915983361 H 0.1201610000 0 C3_0 C -0.5901708324 0.5352493197 0.5931115958 C3 -0.3694294000 2 C7_0 C -0.5604796295 0.6949452423 0.5249979445 C3 -0.1393062000 2 N2_0 N -0.1584619502 0.2199719269 0.6485653930 N -0.4826460000 1 N1_0 N -0.5510638367 0.4383108698 0.6398118028 N 0.6580224000 2 C4_0 C -0.7112575850 0.5715487326 0.5710380616 C3 -0.0094750000 2 C6_0 C -0.6795706533 0.7323017052 0.5044312402 C3 -0.1201610000 2 H7_0 H -0.5058064649 0.7425937954 0.5051687271 H 0.1201610000 0 O0_0 O -0.4444918522 0.3885061231 0.6596834064 O1 -0.3770620000 2 O1_0 O -0.6222881302 0.4045007370 0.6601597132 O1 -0.3770620000 2 C5_0 C -0.7563319285 0.6691879974 0.5268876652 C3 -0.1201610000 2 H4_0 H -0.7675521027 0.5178123867 0.5894072246 H 0.1201610000 0 H6_0 H -0.7130258312 0.8100424165 0.4696432773 H 0.1201610000 0 H5_0 H -0.8504431373 0.6939118903 0.5092683379 H 0.1201610000 0 H4_1 H -0.3030865893 0.9666804603 0.6422180512 H 0.1201610000 0 C4_1 C -0.3545115726 0.9202827685 0.6636430681 C3 -0.0094750000 2 C3_1 C -0.4748650849 0.9623018985 0.6452608517 C3 -0.3694294000 2 C5_1 C -0.3039439088 0.8254358354 0.7080427331 C3 -0.1201610000 2 N1_1 N -0.5204651934 1.0571423613 0.5982581850 N 0.6580224000 2 C2_1 C -0.5471225167 0.9111565464 0.6725502369 C3 0.4659746000 2 C6_1 C -0.3732074706 0.7761267116 0.7354489845 C3 -0.1201610000 2 H5_1 H -0.2108015235 0.7921541756 0.7220906866 H 0.1201610000 0 O0_1 O -0.6276295030 1.1044980344 0.5808292664 O1 -0.3770620000 2 O1_1 O -0.4546055953 1.0908383924 0.5752111912 O1 -0.3770620000 2 N0_1 N -0.6642334768 0.9539941277 0.6544006149 N -0.5066723000 2 C7_1 C -0.4914380851 0.8188080066 0.7184570857 C3 -0.1393062000 2 H6_1 H -0.3335686675 0.7076034342 0.7714702892 H 0.1201610000 0 C8_1 C -0.7528296734 0.9036589198 0.6699873519 C3 0.4517458000 2 H0_1 H -0.6866429210 1.0346315061 0.6226734592 H 0.3325750000 0 H7_1 H -0.5405944687 0.7864105068 0.7420685306 H 0.1201610000 0 S0_1 S -0.7541772396 0.7176411936 0.7059812384 S2 -0.0456008000 3 C9_1 C -0.8616846292 0.9924032033 0.6545431844 C3 -0.4854364000 2 C11_1 C -0.8983601235 0.7559131919 0.7003670870 C3 0.0995224000 2 C0_1 C -0.8859953955 1.1477937307 0.6241274123 C2 0.5043514000 1 C10_1 C -0.9433820362 0.9060382152 0.6720552631 C3 -0.1193350000 2 C1_1 C -0.9567236795 0.6307782087 0.7245530774 C4 -0.1639421000 3 N2_1 N -0.9047727055 1.2757458521 0.5983801117 N -0.4826460000 1 H8_1 H -1.0319500861 0.9567621585 0.6635374421 H 0.1201610000 0 H1_1 H -0.9553541658 0.4909990674 0.7121816555 H 0.0677642000 0 H2_1 H -1.0491882082 0.6697318646 0.7136794371 H 0.0677642000 0 H3_1 H -0.9150571859 0.6346499770 0.7658852525 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1014 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4058113534 _cell_length_b 8.1665011223 _cell_length_c 21.3416297114 _cell_angle_alpha 82.9819677390 _cell_angle_beta 86.9611073623 _cell_angle_gamma 108.4388908816 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8368105201 0.0738528875 0.8191144860 S2 -0.0456008000 3 C8_0 C 0.8453088231 0.2869177126 0.7966212120 C3 0.4517458000 2 C11_0 C 0.7333023975 0.0653879845 0.8951312158 C3 0.0995224000 2 N0_0 N 0.9202610742 0.3903557073 0.7397531240 N -0.5066723000 2 C9_0 C 0.7668173308 0.3476000971 0.8466758809 C3 -0.4854364000 2 C1_0 C 0.6891473456 -0.0946007226 0.9428844112 C4 -0.1639421000 3 C10_0 C 0.7041145824 0.2197796667 0.9020567643 C3 -0.1193350000 2 C2_0 C 0.9881668640 0.3562715723 0.6836787185 C3 0.4659746000 2 H0_0 H 0.9186570497 0.5177415719 0.7357271603 H 0.3325750000 0 C0_0 C 0.7547891862 0.5172197171 0.8417882027 C2 0.5043514000 1 H1_0 H 0.6352770115 -0.0696577734 0.9883931011 H 0.0677642000 0 H2_0 H 0.8160488399 -0.1336717714 0.9505858724 H 0.0677642000 0 H3_0 H 0.5814842287 -0.2065982555 0.9281935625 H 0.0677642000 0 H8_0 H 0.6392876866 0.2435799254 0.9454672050 H 0.1201610000 0 C3_0 C 1.0454962299 0.4904911766 0.6294323273 C3 -0.3694294000 2 C7_0 C 1.0029039554 0.1919695992 0.6748801331 C3 -0.1393062000 2 N2_0 N 0.7461859195 0.6589479886 0.8369290748 N -0.4826460000 1 N1_0 N 1.0349277196 0.6621316210 0.6309527248 N 0.6580224000 2 C4_0 C 1.1116538746 0.4568774308 0.5709455377 C3 -0.0094750000 2 C6_0 C 1.0663253865 0.1611201837 0.6167352191 C3 -0.1201610000 2 H7_0 H 0.9614484878 0.0849320494 0.7140657171 H 0.1201610000 0 O0_0 O 0.9862809827 0.7041461099 0.6829350960 O1 -0.3770620000 2 O1_0 O 1.0737731736 0.7682634706 0.5807395155 O1 -0.3770620000 2 C5_0 C 1.1212831085 0.2939245376 0.5641517436 C3 -0.1201610000 2 H4_0 H 1.1523554431 0.5629712231 0.5314928955 H 0.1201610000 0 H6_0 H 1.0714900909 0.0311012539 0.6121571003 H 0.1201610000 0 H5_0 H 1.1672113605 0.2684957813 0.5180502203 H 0.1201610000 0 H6_1 H 1.2060147968 0.0343303890 0.8897383690 H 0.1201610000 0 C6_1 C 1.2156972963 -0.0942414436 0.8851486413 C3 -0.1201610000 2 C5_1 C 1.1584564744 -0.2287171429 0.9372097775 C3 -0.1201610000 2 C7_1 C 1.2871891166 -0.1213653091 0.8275584512 C3 -0.1393062000 2 C4_1 C 1.1766182915 -0.3888964225 0.9305365667 C3 -0.0094750000 2 H5_1 H 1.1012338076 -0.2073059946 0.9824601025 H 0.1201610000 0 C2_1 C 1.3059512286 -0.2841599790 0.8185168395 C3 0.4659746000 2 H7_1 H 1.3304482297 -0.0129493482 0.7888768036 H 0.1201610000 0 C3_1 C 1.2483123224 -0.4195267126 0.8723641522 C3 -0.3694294000 2 H4_1 H 1.1373370589 -0.4959364228 0.9696923253 H 0.1201610000 0 N0_1 N 1.3769175617 -0.3157940504 0.7624840725 N -0.5066723000 2 N1_1 N 1.2596857028 -0.5908753005 0.8704812385 N 0.6580224000 2 C8_1 C 1.4495078956 -0.2113119652 0.7056501500 C3 0.4517458000 2 H0_1 H 1.3811495813 -0.4423181406 0.7662378843 H 0.3325750000 0 O0_1 O 1.3130888284 -0.6303774298 0.8186364240 O1 -0.3770620000 2 O1_1 O 1.2154501653 -0.6992557041 0.9201049460 O1 -0.3770620000 2 S0_1 S 1.4552901823 0.0012355065 0.6837991404 S2 -0.0456008000 3 C9_1 C 1.5279114608 -0.2703673193 0.6550935716 C3 -0.4854364000 2 C11_1 C 1.5580662953 0.0117502774 0.6075265296 C3 0.0995224000 2 C0_1 C 1.5411189575 -0.4395052846 0.6596227193 C2 0.5043514000 1 C10_1 C 1.5886877864 -0.1415541831 0.5999508105 C3 -0.1193350000 2 C1_1 C 1.6023250215 0.1726642532 0.5603310537 C4 -0.1639421000 3 N2_1 N 1.5502106280 -0.5810835327 0.6645499181 N -0.4826460000 1 H8_1 H 1.6540925819 -0.1628294990 0.5561866706 H 0.1201610000 0 H1_1 H 1.4736847561 0.2084744208 0.5517508293 H 0.0677642000 0 H2_1 H 1.7042618820 0.2849375589 0.5769212349 H 0.0677642000 0 H3_1 H 1.6640960939 0.1514784116 0.5153681968 H 0.0677642000 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 8.3386214842 _cell_length_b 11.4846092388 _cell_length_c 13.2881149873 _cell_angle_alpha 88.3469946317 _cell_angle_beta 83.7402423368 _cell_angle_gamma 70.7852737954 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5521572972 0.7148567061 0.0991177485 S2 -0.0456008000 3 C8_0 C 0.6809562211 0.8024649434 0.1155478772 C3 0.4517458000 2 C11_0 C 0.7241270192 0.5779804268 0.0868864989 C3 0.0995224000 2 N0_0 N 0.6318015411 0.9270428134 0.1303392229 N -0.5066723000 2 C9_0 C 0.8523206425 0.7262083530 0.1115969445 C3 -0.4854364000 2 C1_0 C 0.6984562453 0.4590012743 0.0662174890 C4 -0.1639421000 3 C10_0 C 0.8736546453 0.5994181069 0.0969019857 C3 -0.1193350000 2 C2_0 C 0.4754638684 1.0176038140 0.1361236657 C3 0.4659746000 2 H0_0 H 0.7279590624 0.9635212285 0.1388195083 H 0.3325750000 0 C0_0 C 0.9872574185 0.7735696376 0.1150794473 C2 0.5043514000 1 H1_0 H 0.6062608138 0.4370391555 0.1229354220 H 0.0677642000 0 H2_0 H 0.8198891016 0.3834331834 0.0669051341 H 0.0677642000 0 H3_0 H 0.6545362279 0.4579108912 -0.0087384276 H 0.0677642000 0 H8_0 H 0.9971265689 0.5272285776 0.0944447586 H 0.1201610000 0 C3_0 C 0.4598437003 1.1416320202 0.1619122782 C3 -0.3694294000 2 C7_0 C 0.3237498753 0.9954738574 0.1190564206 C3 -0.1393062000 2 N2_0 N 1.0980486152 0.8151192551 0.1151211546 N -0.4826460000 1 N1_0 N 0.6026045334 1.1760279298 0.1834017760 N 0.6580224000 2 C4_0 C 0.3003016958 1.2355481568 0.1689275711 C3 -0.0094750000 2 C6_0 C 0.1680837052 1.0894209132 0.1252982523 C3 -0.1201610000 2 H7_0 H 0.3248151882 0.9036707058 0.1003811368 H 0.1201610000 0 O0_0 O 0.7525970420 1.1012655352 0.1622509182 O1 -0.3770620000 2 O1_0 O 0.5774430300 1.2791717658 0.2222610743 O1 -0.3770620000 2 C5_0 C 0.1554372235 1.2103240311 0.1501485323 C3 -0.1201610000 2 H4_0 H 0.2938485552 1.3279951148 0.1898643984 H 0.1201610000 0 H6_0 H 0.0545526500 1.0679021988 0.1113908429 H 0.1201610000 0 H5_0 H 0.0321576049 1.2833436114 0.1564527169 H 0.1201610000 0 C8_1 C 0.3367428140 0.7393728335 0.3619904762 C3 0.4517458000 2 S0_1 S 0.5082782883 0.7647454639 0.4079702112 S2 -0.0456008000 3 N0_1 N 0.1800581113 0.8253044717 0.3525871980 N -0.5066723000 2 C9_1 C 0.3788226554 0.6138509138 0.3373199823 C3 -0.4854364000 2 C11_1 C 0.6346112276 0.6110627214 0.3952887039 C3 0.0995224000 2 C2_1 C 0.1212601054 0.9502948907 0.3679062955 C3 0.4659746000 2 H0_1 H 0.0838522331 0.7933016496 0.3353106125 H 0.3325750000 0 C0_1 C 0.2658372028 0.5647810998 0.2962347169 C2 0.5043514000 1 C10_1 C 0.5484972524 0.5424863422 0.3567898762 C3 -0.1193350000 2 C1_1 C 0.8113724647 0.5723313636 0.4263413567 C4 -0.1639421000 3 C3_1 C -0.0576037241 1.0182656393 0.3703817064 C3 -0.3694294000 2 C7_1 C 0.2305091909 1.0187263303 0.3823521514 C3 -0.1393062000 2 N2_1 N 0.1718025270 0.5234234926 0.2626286629 N -0.4826460000 1 H8_1 H 0.6025767722 0.4440682006 0.3405517586 H 0.1201610000 0 H1_1 H 0.9021014369 0.5091799457 0.3699916423 H 0.0677642000 0 H2_1 H 0.8553379101 0.6518666908 0.4315310879 H 0.0677642000 0 H3_1 H 0.8177158229 0.5268205813 0.5005631527 H 0.0677642000 0 N1_1 N -0.1836191939 0.9604639639 0.3609065956 N 0.6580224000 2 C4_1 C -0.1185495655 1.1466446883 0.3860255458 C3 -0.0094750000 2 C6_1 C 0.1672874430 1.1447520887 0.3988695419 C3 -0.1201610000 2 H7_1 H 0.3679472897 0.9735092472 0.3781227572 H 0.1201610000 0 O0_1 O -0.3381420184 1.0228932105 0.3741657385 O1 -0.3770620000 2 O1_1 O -0.1355217384 0.8461311034 0.3403789684 O1 -0.3770620000 2 C5_1 C -0.0082234585 1.2098938748 0.4010232118 C3 -0.1201610000 2 H4_1 H -0.2549703443 1.1935445236 0.3857615547 H 0.1201610000 0 H6_1 H 0.2571251420 1.1932846754 0.4085949100 H 0.1201610000 0 H5_1 H -0.0565716663 1.3092257201 0.4130620924 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 7.1440661906 _cell_length_b 34.3537546071 _cell_length_c 10.4909733274 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.7114932047 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0573948304 0.0960291602 0.4572833667 S2 -0.0456008000 3 C8_0 C -0.1824505273 0.0537659480 0.3807991194 C3 0.4517458000 2 C11_0 C -0.0330121019 0.0813883477 0.6214165625 C3 0.0995224000 2 N0_0 N -0.2362137536 0.0432466202 0.2448882367 N -0.5066723000 2 C9_0 C -0.2030448436 0.0293573326 0.4812435498 C3 -0.4854364000 2 C1_0 C 0.0653497043 0.1075229283 0.7423107735 C4 -0.1639421000 3 C10_0 C -0.1160211502 0.0453118776 0.6174826222 C3 -0.1193350000 2 C2_0 C -0.2773091152 0.0663876242 0.1306750604 C3 0.4659746000 2 H0_0 H -0.2421357226 0.0139578032 0.2218071688 H 0.3325750000 0 C0_0 C -0.3026824409 -0.0068661499 0.4473931392 C2 0.5043514000 1 H1_0 H -0.0312351447 0.1327497412 0.7392258078 H 0.0677642000 0 H2_0 H 0.2123436508 0.1185572132 0.7475463343 H 0.0677642000 0 H3_0 H 0.0926895321 0.0910360267 0.8372948510 H 0.0677642000 0 H8_0 H -0.1183558248 0.0304474113 0.7084562107 H 0.1201610000 0 C3_0 C -0.2870064094 0.0504603583 0.0022461987 C3 -0.3694294000 2 C7_0 C -0.3129284105 0.1067215456 0.1335889543 C3 -0.1393062000 2 N2_0 N -0.3869092488 -0.0367685613 0.4171591390 N -0.4826460000 1 N1_0 N -0.2532130616 0.0099944515 -0.0137178582 N 0.6580224000 2 C4_0 C -0.3294619682 0.0743043151 -0.1145033148 C3 -0.0094750000 2 C6_0 C -0.3558697210 0.1296786352 0.0174841440 C3 -0.1201610000 2 H7_0 H -0.3146308123 0.1194645588 0.2280902884 H 0.1201610000 0 O0_0 O -0.2244412686 -0.0010572164 -0.1179809531 O1 -0.3770620000 2 O1_0 O -0.2528778954 -0.0138418364 0.0786195293 O1 -0.3770620000 2 C5_0 C -0.3633199447 0.1136746000 -0.1076491793 C3 -0.1201610000 2 H4_0 H -0.3425999802 0.0607138173 -0.2111528302 H 0.1201610000 0 H6_0 H -0.3907465500 0.1604329698 0.0206991541 H 0.1201610000 0 H5_0 H -0.3997778284 0.1319769993 -0.1988534228 H 0.1201610000 0 H8_1 H -0.0244372809 0.1830691217 0.4562708089 H 0.1201610000 0 C10_1 C -0.0074965334 0.2143935714 0.4722133611 C3 -0.1193350000 2 C9_1 C 0.1286543972 0.2317023965 0.5973355212 C3 -0.4854364000 2 C11_1 C -0.1154097572 0.2410064197 0.3743971604 C3 0.0995224000 2 C0_1 C 0.2572831366 0.2116698883 0.7158430539 C2 0.5043514000 1 C8_1 C 0.1227798482 0.2725804640 0.5934531559 C3 0.4517458000 2 S0_1 S -0.0515352047 0.2882649751 0.4358205749 S2 -0.0456008000 3 C1_1 C -0.2691867661 0.2340857934 0.2324267544 C4 -0.1639421000 3 N2_1 N 0.3672358074 0.1969088597 0.8180096569 N -0.4826460000 1 N0_1 N 0.2354430913 0.2946515811 0.7057066918 N -0.5066723000 2 H1_1 H -0.2196387784 0.2448589001 0.1519564746 H 0.0677642000 0 H2_1 H -0.4127663084 0.2489195959 0.2152164141 H 0.0677642000 0 H3_1 H -0.2985030739 0.2027381837 0.2166532277 H 0.0677642000 0 C2_1 C 0.2639578854 0.3339916726 0.7252749400 C3 0.4659746000 2 H0_1 H 0.3160530862 0.2796396748 0.7964342946 H 0.3325750000 0 C3_1 C 0.3858986089 0.3490471529 0.8598287352 C3 -0.3694294000 2 C7_1 C 0.1793466865 0.3614972489 0.6183688128 C3 -0.1393062000 2 N1_1 N 0.4948743125 0.3242198242 0.9750493120 N 0.6580224000 2 C4_1 C 0.4054920722 0.3893612581 0.8840019816 C3 -0.0094750000 2 C6_1 C 0.2048266381 0.4010951184 0.6439697194 C3 -0.1201610000 2 H7_1 H 0.0944818729 0.3515319586 0.5134003038 H 0.1201610000 0 O0_1 O 0.6068888963 0.3389910073 1.0871274244 O1 -0.3770620000 2 O1_1 O 0.4767488797 0.2876220248 0.9599289152 O1 -0.3770620000 2 C5_1 C 0.3138646903 0.4153521886 0.7775277475 C3 -0.1201610000 2 H4_1 H 0.4928379851 0.3996154668 0.9882372365 H 0.1201610000 0 H6_1 H 0.1398578953 0.4216640125 0.5591826533 H 0.1201610000 0 H5_1 H 0.3286097095 0.4465288791 0.7965544325 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1017 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2567099928 _cell_length_b 11.6883724517 _cell_length_c 13.1898919749 _cell_angle_alpha 94.5103223882 _cell_angle_beta 85.2513708962 _cell_angle_gamma 71.8338132772 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0262553229 0.6954726731 0.1133804675 S2 -0.0456008000 3 C8_0 C 0.1655013559 0.7786737355 0.1173386323 C3 0.4517458000 2 C11_0 C 0.1900752870 0.5579343413 0.1059742222 C3 0.0995224000 2 N0_0 N 0.1241133240 0.9020439999 0.1258143437 N -0.5066723000 2 C9_0 C 0.3348869993 0.7004074482 0.1128514114 C3 -0.4854364000 2 C1_0 C 0.1481403158 0.4425287517 0.0991760372 C4 -0.1639421000 3 C10_0 C 0.3461747656 0.5758316774 0.1073227115 C3 -0.1193350000 2 C2_0 C -0.0298628646 0.9921233423 0.1282263943 C3 0.4659746000 2 H0_0 H 0.2234699062 0.9371834321 0.1338435239 H 0.3325750000 0 C0_0 C 0.4753053116 0.7443979915 0.1114529136 C2 0.5043514000 1 H1_0 H 0.0099779278 0.4587073771 0.0987857364 H 0.0677642000 0 H2_0 H 0.1867353767 0.3913719190 0.1645991074 H 0.0677642000 0 H3_0 H 0.2141932494 0.3829650182 0.0294068416 H 0.0677642000 0 H8_0 H 0.4672393103 0.5034853021 0.1059348598 H 0.1201610000 0 C3_0 C -0.0422059067 1.1159867353 0.1555520695 C3 -0.3694294000 2 C7_0 C -0.1824994413 0.9697775648 0.1062650354 C3 -0.1393062000 2 N2_0 N 0.5888538266 0.7846026015 0.1085578287 N -0.4826460000 1 N1_0 N 0.1006851210 1.1496707299 0.1856384992 N 0.6580224000 2 C4_0 C -0.1986710142 1.2097872998 0.1582510616 C3 -0.0094750000 2 C6_0 C -0.3352023848 1.0634088709 0.1085194552 C3 -0.1201610000 2 H7_0 H -0.1836789768 0.8781070415 0.0859417238 H 0.1201610000 0 O0_0 O 0.2509985910 1.0758882674 0.1620722807 O1 -0.3770620000 2 O1_0 O 0.0743924406 1.2507359874 0.2350123195 O1 -0.3770620000 2 C5_0 C -0.3442408331 1.1843427504 0.1339452238 C3 -0.1201610000 2 H4_0 H -0.2023203421 1.3022948448 0.1804381625 H 0.1201610000 0 H6_0 H -0.4496325486 1.0418760872 0.0908613833 H 0.1201610000 0 H5_0 H -0.4650849640 1.2572380220 0.1355811459 H 0.1201610000 0 C8_1 C -0.1659239482 0.7189377513 0.3697656999 C3 0.4517458000 2 S0_1 S 0.0054893385 0.7478992359 0.4203875511 S2 -0.0456008000 3 N0_1 N -0.3192765397 0.8025610914 0.3572419774 N -0.5066723000 2 C9_1 C -0.1295731746 0.5934762022 0.3463551257 C3 -0.4854364000 2 C11_1 C 0.1240908367 0.5952503147 0.4116916330 C3 0.0995224000 2 C2_1 C -0.3705432945 0.9265389651 0.3668424538 C3 0.4659746000 2 H0_1 H -0.4198364141 0.7706525956 0.3428317974 H 0.3325750000 0 C0_1 C -0.2440291880 0.5430319169 0.3012197656 C2 0.5043514000 1 C10_1 C 0.0353269671 0.5247495917 0.3715046817 C3 -0.1193350000 2 C1_1 C 0.2995913142 0.5578949425 0.4449270741 C4 -0.1639421000 3 C3_1 C -0.5480296352 0.9954027365 0.3674408927 C3 -0.3694294000 2 C7_1 C -0.2543678572 0.9926400678 0.3766223238 C3 -0.1393062000 2 N2_1 N -0.3403568284 0.5019639393 0.2636474818 N -0.4826460000 1 H8_1 H 0.0841126670 0.4263050264 0.3589651975 H 0.1201610000 0 H1_1 H 0.3343614439 0.4634807889 0.4620708599 H 0.0677642000 0 H2_1 H 0.3961439561 0.5645092658 0.3850030251 H 0.0677642000 0 H3_1 H 0.3067665532 0.6130564291 0.5147389640 H 0.0677642000 0 N1_1 N -0.6799064240 0.9399609977 0.3613812208 N 0.6580224000 2 C4_1 C -0.6012559395 1.1226849730 0.3765069134 C3 -0.0094750000 2 C6_1 C -0.3100650027 1.1179001401 0.3867810736 C3 -0.1201610000 2 H7_1 H -0.1174705955 0.9456703050 0.3737537110 H 0.1201610000 0 O0_1 O -0.8332789383 1.0050441476 0.3716404774 O1 -0.3770620000 2 O1_1 O -0.6382011254 0.8254253556 0.3467407162 O1 -0.3770620000 2 C5_1 C -0.4841745908 1.1839980954 0.3864709498 C3 -0.1201610000 2 H4_1 H -0.7366729562 1.1704878275 0.3743759967 H 0.1201610000 0 H6_1 H -0.2150511500 1.1644969496 0.3930131131 H 0.1201610000 0 H5_1 H -0.5259078261 1.2824666187 0.3916253518 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1018 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6430814347 _cell_length_b 8.3697662403 _cell_length_c 22.1311263208 _cell_angle_alpha 97.5283660349 _cell_angle_beta 105.8962621775 _cell_angle_gamma 61.9901183006 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1735651446 0.6796863322 0.9356338944 S2 -0.0456008000 3 C8_0 C 0.2260301433 0.4989693988 0.9792983705 C3 0.4517458000 2 C11_0 C 0.1235953476 0.5743267944 0.8646846332 C3 0.0995224000 2 N0_0 N 0.2829372872 0.4834850639 1.0434503880 N -0.5066723000 2 C9_0 C 0.2026061517 0.3618683127 0.9392054201 C3 -0.4854364000 2 C1_0 C 0.0621869162 0.6679693188 0.8039162226 C4 -0.1639421000 3 C10_0 C 0.1452592434 0.4072420977 0.8744085324 C3 -0.1193350000 2 C2_0 C 0.3116974955 0.5986994324 1.0905441596 C3 0.4659746000 2 H0_0 H 0.3142247897 0.3619010545 1.0614134755 H 0.3325750000 0 C0_0 C 0.2279927072 0.2001597859 0.9614612962 C2 0.5043514000 1 H1_0 H -0.1045656743 0.7506840870 0.7894283819 H 0.0677642000 0 H2_0 H 0.1093369868 0.5672303754 0.7669346017 H 0.0677642000 0 H3_0 H 0.1331713232 0.7572764702 0.8068493902 H 0.0677642000 0 H8_0 H 0.1229097080 0.3168647412 0.8365628649 H 0.1201610000 0 C3_0 C 0.3648007432 0.5478793891 1.1551106073 C3 -0.3694294000 2 C7_0 C 0.2908055114 0.7699440031 1.0794422677 C3 -0.1393062000 2 N2_0 N 0.2441222897 0.0686523272 0.9805517156 N -0.4826460000 1 N1_0 N 0.3862940408 0.3799721547 1.1730803768 N 0.6580224000 2 C4_0 C 0.3976199491 0.6631388986 1.2042595963 C3 -0.0094750000 2 C6_0 C 0.3227335532 0.8817070168 1.1284245367 C3 -0.1201610000 2 H7_0 H 0.2511141756 0.8182420331 1.0319384721 H 0.1201610000 0 O0_0 O 0.3818922571 0.2615886607 1.1312860059 O1 -0.3770620000 2 O1_0 O 0.4084298053 0.3524873876 1.2293984439 O1 -0.3770620000 2 C5_0 C 0.3768975755 0.8289592746 1.1913056313 C3 -0.1201610000 2 H4_0 H 0.4454765035 0.6161022766 1.2523505187 H 0.1201610000 0 H6_0 H 0.3088121070 1.0110321290 1.1174757590 H 0.1201610000 0 H5_0 H 0.4049274352 0.9165445439 1.2296295922 H 0.1201610000 0 H4_1 H -0.0178746073 0.7380357581 0.6816510584 H 0.1201610000 0 C4_1 C -0.0734483763 0.7990083880 0.6355240698 C3 -0.0094750000 2 C3_1 C 0.0330363085 0.7009485712 0.5895574937 C3 -0.3694294000 2 C5_1 C -0.2429693980 0.9647262078 0.6218322392 C3 -0.1201610000 2 N1_1 N 0.2073684308 0.5308592697 0.6086669942 N 0.6580224000 2 C2_1 C -0.0328181511 0.7707564613 0.5270747377 C3 0.4659746000 2 C6_1 C -0.3069892206 1.0360343838 0.5612418079 C3 -0.1201610000 2 H5_1 H -0.3264941866 1.0397944821 0.6572670486 H 0.1201610000 0 O0_1 O 0.2650244205 0.4834260709 0.6647978491 O1 -0.3770620000 2 O1_1 O 0.2993523963 0.4302926763 0.5680302374 O1 -0.3770620000 2 N0_1 N 0.0705679031 0.6740268395 0.4823824936 N -0.5066723000 2 C7_1 C -0.2049145131 0.9418567898 0.5152738275 C3 -0.1393062000 2 H6_1 H -0.4387628241 1.1676680361 0.5499033526 H 0.1201610000 0 C8_1 C 0.0423014153 0.7111580692 0.4210282549 C3 0.4517458000 2 H0_1 H 0.1947901492 0.5539648415 0.5004531428 H 0.3325750000 0 H7_1 H -0.2615102497 1.0063626822 0.4696743083 H 0.1201610000 0 S0_1 S -0.1547283939 0.8945794848 0.3772534753 S2 -0.0456008000 3 C9_1 C 0.1771155497 0.5971213127 0.3840713766 C3 -0.4854364000 2 C11_1 C -0.0573617504 0.8235961574 0.3108873885 C3 0.0995224000 2 C0_1 C 0.3539543121 0.4380706628 0.4080356403 C2 0.5043514000 1 C10_1 C 0.1176945936 0.6631285524 0.3216949348 C3 -0.1193350000 2 C1_1 C -0.1607160495 0.9399962960 0.2536194078 C4 -0.1639421000 3 N2_1 N 0.4998520767 0.3065917279 0.4292818115 N -0.4826460000 1 H8_1 H 0.2065124421 0.5923276048 0.2871554871 H 0.1201610000 0 H1_1 H -0.2950924566 0.9255340596 0.2250511143 H 0.0677642000 0 H2_1 H -0.2148593816 1.0841133646 0.2659638759 H 0.0677642000 0 H3_1 H -0.0526777178 0.9046679990 0.2242094262 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 7.5037224347 _cell_length_b 8.1406748659 _cell_length_c 22.0330884600 _cell_angle_alpha 94.3148157671 _cell_angle_beta 88.4901338617 _cell_angle_gamma 116.1119330944 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2840089331 0.5972752267 0.5578987772 S2 -0.0456008000 3 C8_0 C 0.2583958463 0.7829455120 0.5339990845 C3 0.4517458000 2 C11_0 C 0.2720918961 0.6610321481 0.6343727070 C3 0.0995224000 2 N0_0 N 0.2567702461 0.8264415371 0.4751405106 N -0.5066723000 2 C9_0 C 0.2408485448 0.8908569277 0.5844539390 C3 -0.4854364000 2 C1_0 C 0.2892705787 0.5499010260 0.6827651232 C4 -0.1639421000 3 C10_0 C 0.2474888658 0.8183360532 0.6408868215 C3 -0.1193350000 2 C2_0 C 0.2501816042 0.7316959850 0.4205810663 C3 0.4659746000 2 H0_0 H 0.2499534186 0.9485770674 0.4690158486 H 0.3325750000 0 C0_0 C 0.2201270543 1.0529300224 0.5793945286 C2 0.5043514000 1 H1_0 H 0.2201817719 0.4030227616 0.6685563343 H 0.0677642000 0 H2_0 H 0.2165907879 0.5723243624 0.7243002453 H 0.0677642000 0 H3_0 H 0.4454812661 0.5896382239 0.6939599010 H 0.0677642000 0 H8_0 H 0.2300163018 0.8802351138 0.6847155176 H 0.1201610000 0 C3_0 C 0.2390807377 0.8068305328 0.3646914635 C3 -0.3694294000 2 C7_0 C 0.2517548873 0.5581422277 0.4155143751 C3 -0.1393062000 2 N2_0 N 0.2051993283 1.1889394506 0.5751873401 N -0.4826460000 1 N1_0 N 0.2375746030 0.9814148358 0.3627095551 N 0.6580224000 2 C4_0 C 0.2288216467 0.7092247343 0.3083558238 C3 -0.0094750000 2 C6_0 C 0.2416180561 0.4650599035 0.3596228075 C3 -0.1201610000 2 H7_0 H 0.2595816760 0.4934690885 0.4560908569 H 0.1201610000 0 O0_0 O 0.2217795766 1.0361405601 0.3123842608 O1 -0.3770620000 2 O1_0 O 0.2535738818 1.0788825908 0.4116767761 O1 -0.3770620000 2 C5_0 C 0.2308101265 0.5402407524 0.3052115876 C3 -0.1201610000 2 H4_0 H 0.2179732726 0.7716274307 0.2675692636 H 0.1201610000 0 H6_0 H 0.2408571986 0.3306634439 0.3583340639 H 0.1201610000 0 H5_0 H 0.2248668020 0.4663294082 0.2613859265 H 0.1201610000 0 H8_1 H 0.5026369436 0.9879233318 0.7523240254 H 0.1201610000 0 C10_1 C 0.4283860028 0.9621872783 0.7960300834 C3 -0.1193350000 2 C9_1 C 0.4474191551 0.8411277642 0.8362581227 C3 -0.4854364000 2 C11_1 C 0.3122827290 1.0430929097 0.8185832847 C3 0.0995224000 2 C0_1 C 0.5678904589 0.7496060105 0.8255100822 C2 0.5043514000 1 C8_1 C 0.3413265558 0.8302017652 0.8904131960 C3 0.4517458000 2 S0_1 S 0.2232281574 0.9704227048 0.8902319424 S2 -0.0456008000 3 C1_1 C 0.2582924333 1.1759336045 0.7899872494 C4 -0.1639421000 3 N2_1 N 0.6702391804 0.6751855341 0.8179187446 N -0.4826460000 1 N0_1 N 0.3300418454 0.7158843971 0.9344556718 N -0.5066723000 2 H1_1 H 0.1023290385 1.1113394413 0.7745280730 H 0.0677642000 0 H2_1 H 0.2810418070 1.2942909212 0.8217647294 H 0.0677642000 0 H3_1 H 0.3525252552 1.2278868382 0.7502561017 H 0.0677642000 0 C2_1 C 0.2667937738 0.7086225705 0.9935109610 C3 0.4659746000 2 H0_1 H 0.3666912067 0.6094332959 0.9219737061 H 0.3325750000 0 C3_1 C 0.2384584848 0.5554692249 1.0274540181 C3 -0.3694294000 2 C7_1 C 0.2271880587 0.8479892111 1.0238452067 C3 -0.1393062000 2 N1_1 N 0.2652732186 0.4013882220 1.0011372591 N 0.6580224000 2 C4_1 C 0.1786975140 0.5482974143 1.0885637961 C3 -0.0094750000 2 C6_1 C 0.1648707634 0.8366093445 1.0837300084 C3 -0.1201610000 2 H7_1 H 0.2489408596 0.9690095455 1.0007985321 H 0.1201610000 0 O0_1 O 0.2197678928 0.2645457406 1.0308272192 O1 -0.3770620000 2 O1_1 O 0.3346474279 0.4070622266 0.9477024229 O1 -0.3770620000 2 C5_1 C 0.1410450099 0.6871365995 1.1166629036 C3 -0.1201610000 2 H4_1 H 0.1656491752 0.4321155113 1.1129280062 H 0.1201610000 0 H6_1 H 0.1368891208 0.9480530878 1.1051544704 H 0.1201610000 0 H5_1 H 0.0942335750 0.6804917594 1.1639924628 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1020 _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 21.8748174633 _cell_length_b 26.7763762477 _cell_length_c 8.3453338134 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9170376979 0.5465626401 0.2649828331 S2 -0.0456008000 3 C8_0 C 0.9582405431 0.5569974479 0.0921046350 C3 0.4517458000 2 C11_0 C 0.8486077879 0.5397214278 0.1613118582 C3 0.0995224000 2 N0_0 N 1.0196780729 0.5655664256 0.0786610883 N -0.5066723000 2 C9_0 C 0.9194433765 0.5550887770 -0.0419451979 C3 -0.4854364000 2 C1_0 C 0.7914314131 0.5278168172 0.2508988977 C4 -0.1639421000 3 C10_0 C 0.8572888480 0.5454982844 0.0000349759 C3 -0.1193350000 2 C2_0 C 1.0653156947 0.5689967612 0.1901698672 C3 0.4659746000 2 H0_0 H 1.0366587082 0.5699359769 -0.0365266682 H 0.3325750000 0 C0_0 C 0.9424101468 0.5605396205 -0.1985247148 C2 0.5043514000 1 H1_0 H 0.7915373342 0.4889846526 0.2939911475 H 0.0677642000 0 H2_0 H 0.7516485672 0.5328732538 0.1725809672 H 0.0677642000 0 H3_0 H 0.7854240523 0.5523889572 0.3552500218 H 0.0677642000 0 H8_0 H 0.8208793294 0.5437440905 -0.0883106386 H 0.1201610000 0 C3_0 C 1.1268153987 0.5794451371 0.1401433977 C3 -0.3694294000 2 C7_0 C 1.0553039464 0.5628638221 0.3561235805 C3 -0.1393062000 2 N2_0 N 0.9643928827 0.5643701296 -0.3259263107 N -0.4826460000 1 N1_0 N 1.1429182425 0.5873719771 -0.0240367275 N 0.6580224000 2 C4_0 C 1.1744267686 0.5822314131 0.2530410753 C3 -0.0094750000 2 C6_0 C 1.1028819980 0.5653982233 0.4648250785 C3 -0.1201610000 2 H7_0 H 1.0097783858 0.5559008474 0.4032470442 H 0.1201610000 0 O0_0 O 1.1957531746 0.6013245786 -0.0587706363 O1 -0.3770620000 2 O1_0 O 1.1033604536 0.5797566472 -0.1324412854 O1 -0.3770620000 2 C5_0 C 1.1629807252 0.5746926944 0.4139144846 C3 -0.1201610000 2 H4_0 H 1.2203000235 0.5906667701 0.2109092613 H 0.1201610000 0 H6_0 H 1.0928424812 0.5608938561 0.5918137352 H 0.1201610000 0 H5_0 H 1.2003709042 0.5772542450 0.4994086180 H 0.1201610000 0 C9_1 C 0.8636452929 0.6627733097 0.4374391639 C3 -0.4854364000 2 C0_1 C 0.8391490448 0.6413955421 0.5774824561 C2 0.5043514000 1 C8_1 C 0.9246735016 0.6781060116 0.4182904364 C3 0.4517458000 2 C10_1 C 0.8277897146 0.6696120094 0.2959492173 C3 -0.1193350000 2 N2_1 N 0.8164033767 0.6229743887 0.6900655233 N -0.4826460000 1 S0_1 S 0.9357798028 0.6993263724 0.2247112830 S2 -0.0456008000 3 N0_1 N 0.9670588549 0.6782545446 0.5394468805 N -0.5066723000 2 C11_1 C 0.8601621341 0.6890612441 0.1704337873 C3 0.0995224000 2 H8_1 H 0.7797987530 0.6590232938 0.2876493565 H 0.1201610000 0 C2_1 C 1.0290949268 0.6852160036 0.5379871976 C3 0.4659746000 2 H0_1 H 0.9512996631 0.6715409325 0.6543752117 H 0.3325750000 0 C1_1 C 0.8388743948 0.6988972314 0.0037223686 C4 -0.1639421000 3 C3_1 C 1.0630772598 0.6863767777 0.6852542507 C3 -0.3694294000 2 C7_1 C 1.0631220395 0.6907402723 0.3948761503 C3 -0.1393062000 2 H1_1 H 0.7894764286 0.7061742028 0.0043700417 H 0.0677642000 0 H2_1 H 0.8470176596 0.6665343558 -0.0743632170 H 0.0677642000 0 H3_1 H 0.8617583668 0.7311893267 -0.0505182035 H 0.0677642000 0 N1_1 N 1.0347216809 0.6820737247 0.8396315150 N 0.6580224000 2 C4_1 C 1.1270204136 0.6920191918 0.6842112793 C3 -0.0094750000 2 C6_1 C 1.1258774479 0.6968557672 0.3971305632 C3 -0.1201610000 2 H7_1 H 1.0405028556 0.6886448770 0.2789966003 H 0.1201610000 0 O0_1 O 0.9773181636 0.6758181158 0.8478958935 O1 -0.3770620000 2 O1_1 O 1.0666663055 0.6851042909 0.9630908877 O1 -0.3770620000 2 C5_1 C 1.1585485561 0.6975286856 0.5420866458 C3 -0.1201610000 2 H4_1 H 1.1504232849 0.6912824431 0.7990934611 H 0.1201610000 0 H6_1 H 1.1498018446 0.7002257860 0.2830663349 H 0.1201610000 0 H5_1 H 1.2081814745 0.7010380601 0.5424786138 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1021 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.0820345446 _cell_length_b 11.0173675447 _cell_length_c 14.3694482480 _cell_angle_alpha 96.6477434659 _cell_angle_beta 74.5109284766 _cell_angle_gamma 105.6014985102 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6454019277 0.7758970259 0.0950687886 S2 -0.0456008000 3 C8_0 C 0.6429465476 0.6754919444 -0.0065784672 C3 0.4517458000 2 C11_0 C 0.8132419801 0.7254015666 0.1220311152 C3 0.0995224000 2 N0_0 N 0.5377137184 0.6604644276 -0.0697017665 N -0.5066723000 2 C9_0 C 0.7691303326 0.6050062814 -0.0182813573 C3 -0.4854364000 2 C1_0 C 0.8833360830 0.7790007009 0.2079756992 C4 -0.1639421000 3 C10_0 C 0.8640039111 0.6348947367 0.0553683154 C3 -0.1193350000 2 C2_0 C 0.4145451973 0.7206943469 -0.0772346488 C3 0.4659746000 2 H0_0 H 0.5537342256 0.5924455955 -0.1256640998 H 0.3325750000 0 C0_0 C 0.7961556230 0.5159151834 -0.0957415901 C2 0.5043514000 1 H1_0 H 0.7806467273 0.7603791255 0.2758978752 H 0.0677642000 0 H2_0 H 0.9359908759 0.8818222747 0.2068130781 H 0.0677642000 0 H3_0 H 0.9904651323 0.7362052144 0.2093537157 H 0.0677642000 0 H8_0 H 0.9681949035 0.5916598736 0.0586774469 H 0.1201610000 0 C3_0 C 0.3332514243 0.6881419894 -0.1572054283 C3 -0.3694294000 2 C7_0 C 0.3629403178 0.8162480055 -0.0104373366 C3 -0.1393062000 2 N2_0 N 0.8160361672 0.4414410867 -0.1603424081 N -0.4826460000 1 N1_0 N 0.3685232989 0.5893349494 -0.2282773576 N 0.6580224000 2 C4_0 C 0.2159264778 0.7548565275 -0.1701538791 C3 -0.0094750000 2 C6_0 C 0.2456616069 0.8794587131 -0.0243329745 C3 -0.1201610000 2 H7_0 H 0.4137300426 0.8424416913 0.0538610342 H 0.1201610000 0 O0_0 O 0.2920207519 0.5645352080 -0.2952914234 O1 -0.3770620000 2 O1_0 O 0.4769513194 0.5283125462 -0.2211967615 O1 -0.3770620000 2 C5_0 C 0.1731269707 0.8508071179 -0.1051610274 C3 -0.1201610000 2 H4_0 H 0.1622018324 0.7282208486 -0.2333685067 H 0.1201610000 0 H6_0 H 0.2117260082 0.9532425272 0.0290540078 H 0.1201610000 0 H5_0 H 0.0842119247 0.9033141845 -0.1166005834 H 0.1201610000 0 H6_1 H 0.4178261181 0.6379354691 0.3090903713 H 0.1201610000 0 C6_1 C 0.3842171087 0.7054952345 0.3681948847 C3 -0.1201610000 2 C5_1 C 0.2558138579 0.7699901535 0.3687777337 C3 -0.1201610000 2 C7_1 C 0.4698190397 0.7253256825 0.4423025835 C3 -0.1393062000 2 C4_1 C 0.2149690142 0.8546571017 0.4446893173 C3 -0.0094750000 2 H5_1 H 0.1906723004 0.7534344970 0.3096786179 H 0.1201610000 0 C2_1 C 0.4325453580 0.8114516609 0.5211512591 C3 0.4659746000 2 H7_1 H 0.5687504328 0.6734469653 0.4381835484 H 0.1201610000 0 C3_1 C 0.3006091407 0.8764299388 0.5205896913 C3 -0.3694294000 2 H4_1 H 0.1158138905 0.9062104206 0.4481115665 H 0.1201610000 0 N0_1 N 0.5177131306 0.8357754615 0.5945594480 N -0.5066723000 2 N1_1 N 0.2484534710 0.9661750426 0.5962076749 N 0.6580224000 2 C8_1 C 0.6467409379 0.7888602058 0.6121472464 C3 0.4517458000 2 H0_1 H 0.4710365784 0.9016605369 0.6452026757 H 0.3325750000 0 O0_1 O 0.1403621725 1.0242671645 0.5888930943 O1 -0.3770620000 2 O1_1 O 0.3137211932 0.9842960311 0.6693052414 O1 -0.3770620000 2 S0_1 S 0.7286962237 0.6641688802 0.5514132464 S2 -0.0456008000 3 C9_1 C 0.7248798242 0.8340032079 0.6898740023 C3 -0.4854364000 2 C11_1 C 0.8631983741 0.6702241862 0.6290825347 C3 0.0995224000 2 C0_1 C 0.6856546363 0.9353224195 0.7535435424 C2 0.5043514000 1 C10_1 C 0.8461013446 0.7651673840 0.6984150784 C3 -0.1193350000 2 C1_1 C 0.9767662099 0.5799594716 0.6149054541 C4 -0.1639421000 3 N2_1 N 0.6533858520 1.0190966849 0.8071310252 N -0.4826460000 1 H8_1 H 0.9163200552 0.7861617313 0.7555112093 H 0.1201610000 0 H1_1 H 1.0047489432 0.5684338595 0.6834041797 H 0.0677642000 0 H2_1 H 0.9115905854 0.4861820948 0.5895067716 H 0.0677642000 0 H3_1 H 1.1043157275 0.6126183359 0.5623242580 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1022 _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 8.4276677479 _cell_length_b 43.9039683148 _cell_length_c 8.3525747678 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.4565394748 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4234480908 0.3379915042 0.1191974900 S2 -0.0456008000 3 C8_0 C -0.3651612204 0.3582724500 -0.0865376826 C3 0.4517458000 2 C11_0 C -0.4620537987 0.3044384898 0.0366273341 C3 0.0995224000 2 N0_0 N -0.3163988215 0.3884795962 -0.1257856027 N -0.5066723000 2 C9_0 C -0.3781299062 0.3392477754 -0.2136562345 C3 -0.4854364000 2 C1_0 C -0.5194273321 0.2761052309 0.1576604767 C4 -0.1639421000 3 C10_0 C -0.4318322126 0.3086802756 -0.1418134636 C3 -0.1193350000 2 C2_0 C -0.2851595437 0.4101856408 -0.0295840095 C3 0.4659746000 2 H0_0 H -0.2936444331 0.3971418702 -0.2532004474 H 0.3325750000 0 C0_0 C -0.3476392402 0.3499497664 -0.3888082502 C2 0.5043514000 1 H1_0 H -0.6620307194 0.2786600782 0.3050371192 H 0.0677642000 0 H2_0 H -0.4082381652 0.2699023670 0.1813024021 H 0.0677642000 0 H3_0 H -0.5329141485 0.2573475289 0.0794651320 H 0.0677642000 0 H8_0 H -0.4463444253 0.2905894311 -0.2214583558 H 0.1201610000 0 C3_0 C -0.2205702799 0.4401819235 -0.1126369000 C3 -0.3694294000 2 C7_0 C -0.3114959588 0.4046161733 0.1512860068 C3 -0.1393062000 2 N2_0 N -0.3249568668 0.3592878079 -0.5325179231 N -0.4826460000 1 N1_0 N -0.1825041471 0.4486705971 -0.2981375539 N 0.6580224000 2 C4_0 C -0.1909090021 0.4627902833 -0.0136088933 C3 -0.0094750000 2 C6_0 C -0.2817104244 0.4271829451 0.2464083233 C3 -0.1201610000 2 H7_0 H -0.3552770711 0.3823060245 0.2212209537 H 0.1201610000 0 O0_0 O -0.0970546392 0.4732735144 -0.3786350527 O1 -0.3770620000 2 O1_0 O -0.2376110730 0.4311444031 -0.3768984107 O1 -0.3770620000 2 C5_0 C -0.2229631109 0.4566127983 0.1657482154 C3 -0.1201610000 2 H4_0 H -0.1426211260 0.4852427739 -0.0812271239 H 0.1201610000 0 H6_0 H -0.3023167978 0.4216189473 0.3847347124 H 0.1201610000 0 H5_0 H -0.1987933546 0.4743347456 0.2401448168 H 0.1201610000 0 H6_1 H -0.8818190892 0.3334161261 0.5871930086 H 0.1201610000 0 C6_1 C -0.8961825977 0.3273846976 0.7217051997 C3 -0.1201610000 2 C5_1 C -0.9460737081 0.2975132140 0.7958581180 C3 -0.1201610000 2 C7_1 C -0.8673993371 0.3496879706 0.8187112832 C3 -0.1393062000 2 C4_1 C -0.9672237425 0.2904648597 0.9687937933 C3 -0.0094750000 2 H5_1 H -0.9704918385 0.2803452489 0.7189550647 H 0.1201610000 0 C2_1 C -0.8863501707 0.3434606305 0.9951489279 C3 0.4659746000 2 H7_1 H -0.8314054200 0.3723870267 0.7543644498 H 0.1201610000 0 C3_1 C -0.9387386887 0.3128429147 1.0700256699 C3 -0.3694294000 2 H4_1 H -1.0055600268 0.2676192075 1.0316666927 H 0.1201610000 0 N0_1 N -0.8567147012 0.3651753859 1.0924574675 N -0.5066723000 2 N1_1 N -0.9625000708 0.3032270471 1.2472095596 N 0.6580224000 2 C8_1 C -0.8071939908 0.3953658507 1.0525989715 C3 0.4517458000 2 H0_1 H -0.8794780737 0.3564620183 1.2197784189 H 0.3325750000 0 O0_1 O -1.0150569092 0.2765362742 1.3082849968 O1 -0.3770620000 2 O1_1 O -0.9276888786 0.3219862934 1.3380061426 O1 -0.3770620000 2 S0_1 S -0.7483103625 0.4157640256 0.8467725563 S2 -0.0456008000 3 C9_1 C -0.7923246574 0.4142792469 1.1787548633 C3 -0.4854364000 2 C11_1 C -0.7071275207 0.4492164960 0.9283098280 C3 0.0995224000 2 C0_1 C -0.8224984004 0.4035344341 1.3536262938 C2 0.5043514000 1 C10_1 C -0.7366333218 0.4447654058 1.1062382690 C3 -0.1193350000 2 C1_1 C -0.6502696989 0.4776413576 0.8075762727 C4 -0.1639421000 3 N2_1 N -0.8454893588 0.3941970266 1.4974631433 N -0.4826460000 1 H8_1 H -0.7212318747 0.4625479581 1.1867541370 H 0.1201610000 0 H1_1 H -0.6304754872 0.4962776148 0.8818145457 H 0.0677642000 0 H2_1 H -0.7652554684 0.4845774658 0.7909482832 H 0.0677642000 0 H3_1 H -0.5110111771 0.4748280698 0.6577024313 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 31.1631980688 _cell_length_b 8.9910214491 _cell_length_c 27.7055058247 _cell_angle_alpha 90.0000000000 _cell_angle_beta 142.2203797347 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4564866150 0.2988969134 0.2298408432 S2 -0.0456008000 3 C8_0 C -0.4418117906 0.1131521657 0.2298601834 C3 0.4517458000 2 C11_0 C -0.3706819586 0.3484897299 0.2924395781 C3 0.0995224000 2 N0_0 N -0.4877321912 -0.0030538456 0.1946801759 N -0.5066723000 2 C9_0 C -0.3720938525 0.0923510310 0.2773982448 C3 -0.4854364000 2 C1_0 C -0.3476495875 0.5064986694 0.3154412811 C4 -0.1639421000 3 C10_0 C -0.3324072495 0.2267522458 0.3129407329 C3 -0.1193350000 2 C2_0 C -0.5577381582 -0.0059993979 0.1430858869 C3 0.4659746000 2 H0_0 H -0.4671240068 -0.1094482755 0.2110581555 H 0.3325750000 0 C0_0 C -0.3448406059 -0.0465445547 0.2876410323 C2 0.5043514000 1 H1_0 H -0.2902218109 0.5111048657 0.3657153982 H 0.0677642000 0 H2_0 H -0.3659956804 0.5611504468 0.3321990850 H 0.0677642000 0 H3_0 H -0.3671567199 0.5725607141 0.2675798047 H 0.0677642000 0 H8_0 H -0.2769178336 0.2305510380 0.3533115568 H 0.1201610000 0 C3_0 C -0.5921564495 -0.1435483013 0.1238273767 C3 -0.3694294000 2 C7_0 C -0.5997278154 0.1233438440 0.1058329328 C3 -0.1393062000 2 N2_0 N -0.3219642216 -0.1613656273 0.2956786296 N -0.4826460000 1 N1_0 N -0.5575980330 -0.2849036513 0.1514236404 N 0.6580224000 2 C4_0 C -0.6629352264 -0.1450503058 0.0749532447 C3 -0.0094750000 2 C6_0 C -0.6697083648 0.1184464760 0.0562767282 C3 -0.1201610000 2 H7_0 H -0.5777375987 0.2288641053 0.1136446238 H 0.1201610000 0 O0_0 O -0.4932729974 -0.2891632749 0.1970493019 O1 -0.3770620000 2 O1_0 O -0.5911931169 -0.4009973781 0.1296544383 O1 -0.3770620000 2 C5_0 C -0.7017126637 -0.0154483191 0.0419282463 C3 -0.1201610000 2 H4_0 H -0.6857123637 -0.2518280628 0.0642657647 H 0.1201610000 0 H6_0 H -0.6997433412 0.2211675008 0.0276266627 H 0.1201610000 0 H5_0 H -0.7562892375 -0.0172580930 0.0049468879 H 0.1201610000 0 O1_1 O -0.4952484086 0.2339460905 0.0784407003 O1 -0.3770620000 2 N1_1 N -0.4331420925 0.2317475603 0.1175265488 N 0.6580224000 2 O0_1 O -0.4014446638 0.1124838026 0.1390324337 O1 -0.3770620000 2 C3_1 C -0.3991224152 0.3701223562 0.1365306807 C3 -0.3694294000 2 C2_1 C -0.4320517035 0.5122284127 0.1139357988 C3 0.4659746000 2 C4_1 C -0.3313866805 0.3596600956 0.1773384615 C3 -0.0094750000 2 N0_1 N -0.4985241914 0.5221186096 0.0732546186 N -0.5066723000 2 C7_1 C -0.3924725221 0.6382333900 0.1355398085 C3 -0.1393062000 2 C5_1 C -0.2945565056 0.4852299208 0.1966307043 C3 -0.1201610000 2 H4_1 H -0.3101778028 0.2487343234 0.1909981997 H 0.1201610000 0 C8_1 C -0.5439500977 0.6399804069 0.0366604862 C3 0.4517458000 2 H0_1 H -0.5185300525 0.4179742412 0.0635493129 H 0.3325750000 0 C6_1 C -0.3261318298 0.6247962487 0.1749408714 C3 -0.1201610000 2 H7_1 H -0.4134312350 0.7491701719 0.1226592888 H 0.1201610000 0 H5_1 H -0.2426859056 0.4752356269 0.2266788291 H 0.1201610000 0 S0_1 S -0.5283680208 0.8235211775 0.0350461172 S2 -0.0456008000 3 C9_1 C -0.6133702724 0.6238784361 -0.0092636086 C3 -0.4854364000 2 H6_1 H -0.2986077028 0.7256553068 0.1887397826 H 0.1201610000 0 C11_1 C -0.6143566485 0.8767966385 -0.0294998306 C3 0.0995224000 2 C0_1 C -0.6415843492 0.4866173012 -0.0196501505 C2 0.5043514000 1 C10_1 C -0.6525672709 0.7588929191 -0.0468140230 C3 -0.1193350000 2 C1_1 C -0.6381027946 1.0318688837 -0.0603418812 C4 -0.1639421000 3 N2_1 N -0.6646786671 0.3717237904 -0.0281820157 N -0.4826460000 1 H8_1 H -0.7082186814 0.7644558632 -0.0878878685 H 0.1201610000 0 H1_1 H -0.6201317446 1.0700962788 -0.0799187687 H 0.0677642000 0 H2_1 H -0.6955897383 1.0349690224 -0.1110460406 H 0.0677642000 0 H3_1 H -0.6189706263 1.1117302950 -0.0164504302 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1024 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7603131639 _cell_length_b 8.3026040142 _cell_length_c 20.5359379913 _cell_angle_alpha 98.4438077330 _cell_angle_beta 89.5370370348 _cell_angle_gamma 65.0466668888 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8531873493 0.7232508707 0.9396535005 S2 -0.0456008000 3 C8_0 C 0.7889538585 0.9365110478 0.9212035637 C3 0.4517458000 2 C11_0 C 0.8995253219 0.6231900216 0.8570594604 C3 0.0995224000 2 N0_0 N 0.7420734489 1.0919420628 0.9654981616 N -0.5066723000 2 C9_0 C 0.7973699579 0.9297512374 0.8524720680 C3 -0.4854364000 2 C1_0 C 0.9645486115 0.4248031221 0.8389639303 C4 -0.1639421000 3 C10_0 C 0.8635403210 0.7502244234 0.8171401388 C3 -0.1193350000 2 C2_0 C 0.7059887373 1.1294392693 1.0327708093 C3 0.4659746000 2 H0_0 H 0.7349874572 1.2036607693 0.9467917626 H 0.3325750000 0 C0_0 C 0.7295318230 1.0853821001 0.8226525046 C2 0.5043514000 1 H1_0 H 0.8474052438 0.3858971750 0.8455416509 H 0.0677642000 0 H2_0 H 1.0783501082 0.3512020083 0.8692163212 H 0.0677642000 0 H3_0 H 1.0190660654 0.3804565823 0.7868882630 H 0.0677642000 0 H8_0 H 0.8824577460 0.7185789858 0.7635694602 H 0.1201610000 0 C3_0 C 0.6757109301 1.3027344403 1.0683679295 C3 -0.3694294000 2 C7_0 C 0.6945028230 1.0044147342 1.0704923899 C3 -0.1393062000 2 N2_0 N 0.6638805075 1.2158680910 0.7985753481 N -0.4826460000 1 N1_0 N 0.6888120674 1.4402415498 1.0367557808 N 0.6580224000 2 C4_0 C 0.6314837828 1.3454825027 1.1370534333 C3 -0.0094750000 2 C6_0 C 0.6551763964 1.0481694240 1.1383325875 C3 -0.1201610000 2 H7_0 H 0.7107633955 0.8725484321 1.0463160723 H 0.1201610000 0 O0_0 O 0.6692634721 1.5851652605 1.0706410117 O1 -0.3770620000 2 O1_0 O 0.7219324502 1.4115669302 0.9744444290 O1 -0.3770620000 2 C5_0 C 0.6219517234 1.2195108883 1.1721575244 C3 -0.1201610000 2 H4_0 H 0.6018469022 1.4813338773 1.1610056467 H 0.1201610000 0 H6_0 H 0.6471692257 0.9475298555 1.1653206833 H 0.1201610000 0 H5_0 H 0.5891184106 1.2526802316 1.2253764315 H 0.1201610000 0 H8_1 H 1.2578620046 0.4588331539 0.7370809900 H 0.1201610000 0 C10_1 C 1.2607490379 0.4386444005 0.6834764517 C3 -0.1193350000 2 C9_1 C 1.2125939924 0.5820858294 0.6462441518 C3 -0.4854364000 2 C11_1 C 1.3147507726 0.2733693025 0.6451294122 C3 0.0995224000 2 C0_1 C 1.1432061884 0.7650295181 0.6745248243 C2 0.5043514000 1 C8_1 C 1.2365936838 0.5217467071 0.5777902830 C3 0.4517458000 2 S0_1 S 1.3066964501 0.2918906417 0.5619424847 S2 -0.0456008000 3 C1_1 C 1.3744384922 0.0941679257 0.6660142164 C4 -0.1639421000 3 N2_1 N 1.0815469034 0.9171914519 0.6987416182 N -0.4826460000 1 N0_1 N 1.2144005676 0.6332710037 0.5324070553 N -0.5066723000 2 H1_1 H 1.4543336893 0.0899153922 0.7101776640 H 0.0677642000 0 H2_1 H 1.4667702606 -0.0152700102 0.6272288536 H 0.0677642000 0 H3_1 H 1.2510279286 0.0680754189 0.6778624431 H 0.0677642000 0 C2_1 C 1.2276242211 0.6016544470 0.4647910345 C3 0.4659746000 2 H0_1 H 1.1961015406 0.7632359952 0.5504565023 H 0.3325750000 0 C3_1 C 1.2260555129 0.7372336442 0.4282961837 C3 -0.3694294000 2 C7_1 C 1.2426747138 0.4383275744 0.4276052224 C3 -0.1393062000 2 N1_1 N 1.2145917084 0.9078172448 0.4598799983 N 0.6580224000 2 C4_1 C 1.2400688291 0.7063009676 0.3589537519 C3 -0.0094750000 2 C6_1 C 1.2591866094 0.4100105009 0.3592179643 C3 -0.1201610000 2 H7_1 H 1.2366348531 0.3331787123 0.4522330450 H 0.1201610000 0 O0_1 O 1.2026492611 0.9426631057 0.5225354142 O1 -0.3770620000 2 O1_1 O 1.2185240485 1.0183359135 0.4256147820 O1 -0.3770620000 2 C5_1 C 1.2589358293 0.5432257489 0.3243092160 C3 -0.1201610000 2 H4_1 H 1.2353519765 0.8133025909 0.3332103194 H 0.1201610000 0 H6_1 H 1.2708253466 0.2812681968 0.3329611064 H 0.1201610000 0 H5_1 H 1.2728154680 0.5211334501 0.2706059256 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1025 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.2235969649 _cell_length_b 7.1710630218 _cell_length_c 19.2917764450 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.2543343796 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3099965173 0.9654440172 0.0757224922 S2 -0.0456008000 3 C8_0 C -0.3943399011 0.8855775889 0.0881346947 C3 0.4517458000 2 C11_0 C -0.3391535213 0.8943919550 -0.0154807315 C3 0.0995224000 2 N0_0 N -0.4165757085 0.9095459691 0.1489630917 N -0.5066723000 2 C9_0 C -0.4426986657 0.8044344004 0.0230121821 C3 -0.4854364000 2 C1_0 C -0.2885066339 0.9289889210 -0.0611275653 C4 -0.1639421000 3 C10_0 C -0.4106221423 0.8113413209 -0.0352065111 C3 -0.1193350000 2 C2_0 C -0.3741814932 0.9519861311 0.2201406533 C3 0.4659746000 2 H0_0 H -0.4750854179 0.8947044364 0.1418012469 H 0.3325750000 0 C0_0 C -0.5155484197 0.7268750309 0.0169641854 C2 0.5043514000 1 H1_0 H -0.2810276755 1.0792649470 -0.0683410044 H 0.0677642000 0 H2_0 H -0.3160097326 0.8686280360 -0.1157702657 H 0.0677642000 0 H3_0 H -0.2308902151 0.8646048252 -0.0370290152 H 0.0677642000 0 H8_0 H -0.4402710696 0.7547479372 -0.0895399067 H 0.1201610000 0 C3_0 C -0.4118081085 0.9864351844 0.2735975328 C3 -0.3694294000 2 C7_0 C -0.2923103889 0.9620732866 0.2450902346 C3 -0.1393062000 2 N2_0 N -0.5762327401 0.6642743738 0.0126959107 N -0.4826460000 1 N1_0 N -0.4943756865 0.9742669741 0.2565881924 N 0.6580224000 2 C4_0 C -0.3683496834 1.0336470140 0.3463546607 C3 -0.0094750000 2 C6_0 C -0.2505205374 1.0059075682 0.3171241116 C3 -0.1201610000 2 H7_0 H -0.2601249223 0.9310839848 0.2080258475 H 0.1201610000 0 O0_0 O -0.5369296046 0.9370627273 0.1913729596 O1 -0.3770620000 2 O1_0 O -0.5232582425 1.0003224674 0.3061773481 O1 -0.3770620000 2 C5_0 C -0.2882554149 1.0436309363 0.3683817726 C3 -0.1201610000 2 H4_0 H -0.3991375046 1.0617690928 0.3848984199 H 0.1201610000 0 H6_0 H -0.1873886691 1.0096756685 0.3326785170 H 0.1201610000 0 H5_0 H -0.2551011277 1.0750542656 0.4253537986 H 0.1201610000 0 H8_1 H -0.1538621548 1.1590162673 0.0419177932 H 0.1201610000 0 C10_1 C -0.0911708642 1.1560645027 0.0686205679 C3 -0.1193350000 2 C9_1 C -0.0547398960 1.0986578713 0.1428471931 C3 -0.4854364000 2 C11_1 C -0.0395460819 1.2106217529 0.0347390649 C3 0.0995224000 2 C0_1 C -0.0930473874 1.0426081400 0.1918927378 C2 0.5043514000 1 C8_1 C 0.0266419562 1.1080617457 0.1653126720 C3 0.4517458000 2 S0_1 S 0.0555853181 1.1907320018 0.0942631360 S2 -0.0456008000 3 C1_1 C -0.0561309885 1.2895347418 -0.0403916696 C4 -0.1639421000 3 N2_1 N -0.1215472273 0.9972581800 0.2354998274 N -0.4826460000 1 N0_1 N 0.0723457834 1.0688308932 0.2357668704 N -0.5066723000 2 H1_1 H -0.1087154867 1.2254758674 -0.0784459812 H 0.0677642000 0 H2_1 H -0.0669749797 1.4404129208 -0.0401916130 H 0.0677642000 0 H3_1 H -0.0083079890 1.2692172867 -0.0623364112 H 0.0677642000 0 C2_1 C 0.1503051686 1.0354717498 0.2664264924 C3 0.4659746000 2 H0_1 H 0.0459810063 1.0771598725 0.2758737968 H 0.3325750000 0 C3_1 C 0.1852074026 1.0289839016 0.3448589828 C3 -0.3694294000 2 C7_1 C 0.1995664710 1.0036543513 0.2244735453 C3 -0.1393062000 2 N1_1 N 0.1422764815 1.0692547772 0.3933520706 N 0.6580224000 2 C4_1 C 0.2646123975 0.9873975568 0.3774386755 C3 -0.0094750000 2 C6_1 C 0.2777327157 0.9642994575 0.2576833631 C3 -0.1201610000 2 H7_1 H 0.1751702365 1.0070692842 0.1648448825 H 0.1201610000 0 O0_1 O 0.0692965696 1.0940970232 0.3671025298 O1 -0.3770620000 2 O1_1 O 0.1770778196 1.0797542648 0.4608173199 O1 -0.3770620000 2 C5_1 C 0.3106579152 0.9545519078 0.3344591774 C3 -0.1201610000 2 H4_1 H 0.2892740537 0.9821194647 0.4369934798 H 0.1201610000 0 H6_1 H 0.3144077870 0.9394610646 0.2239453993 H 0.1201610000 0 H5_1 H 0.3720523583 0.9230302369 0.3600031703 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1026 _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 7.7614036745 _cell_length_b 20.2105902207 _cell_length_c 8.2853360609 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.2286823752 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4901127741 0.1410681526 0.1243665831 S2 -0.0456008000 3 C8_0 C -0.5538097989 0.1572789219 0.3465997818 C3 0.4517458000 2 C11_0 C -0.4535257017 0.2241521713 0.0659972500 C3 0.0995224000 2 N0_0 N -0.5920373760 0.1121864012 0.4806275850 N -0.5066723000 2 C9_0 C -0.5543550465 0.2258427476 0.3742560084 C3 -0.4854364000 2 C1_0 C -0.3875517909 0.2447717036 -0.1231919238 C4 -0.1639421000 3 C10_0 C -0.4937961261 0.2627868357 0.2129942537 C3 -0.1193350000 2 C2_0 C -0.6102440252 0.0447791405 0.4851319280 C3 0.4659746000 2 H0_0 H -0.6040206069 0.1303801709 0.6019567591 H 0.3325750000 0 C0_0 C -0.6167086516 0.2540501185 0.5446682347 C2 0.5043514000 1 H1_0 H -0.3100858876 0.2048608379 -0.2143553778 H 0.0677642000 0 H2_0 H -0.2917325009 0.2873986345 -0.1487768973 H 0.0677642000 0 H3_0 H -0.5069965609 0.2589806512 -0.1544518461 H 0.0677642000 0 H8_0 H -0.4784763638 0.3163230090 0.2074052383 H 0.1201610000 0 C3_0 C -0.6318482196 0.0087117393 0.6418284589 C3 -0.3694294000 2 C7_0 C -0.6107423979 0.0074339704 0.3410476997 C3 -0.1393062000 2 N2_0 N -0.6737646076 0.2776128412 0.6868640665 N -0.4826460000 1 N1_0 N -0.6269178352 0.0400932475 0.7947796242 N 0.6580224000 2 C4_0 C -0.6585614723 -0.0601940132 0.6514146965 C3 -0.0094750000 2 C6_0 C -0.6327811684 -0.0606253778 0.3521841529 C3 -0.1201610000 2 H7_0 H -0.5995635231 0.0320499170 0.2202239587 H 0.1201610000 0 O0_0 O -0.6112982550 0.1026326441 0.7966604652 O1 -0.3770620000 2 O1_0 O -0.6365070500 0.0057381993 0.9232622897 O1 -0.3770620000 2 C5_0 C -0.6585756589 -0.0949433203 0.5080058160 C3 -0.1201610000 2 H4_0 H -0.6828564350 -0.0845734108 0.7761669493 H 0.1201610000 0 H6_0 H -0.6331027965 -0.0873882157 0.2380715382 H 0.1201610000 0 H5_0 H -0.6784135898 -0.1483177068 0.5157625088 H 0.1201610000 0 N1_1 N -0.0235270825 0.1176784907 -0.0554863351 N 0.6580224000 2 O0_1 O -0.0363749870 0.0550754421 -0.0577743759 O1 -0.3770620000 2 O1_1 O -0.0127558928 0.1518199534 -0.1844463459 O1 -0.3770620000 2 C3_1 C -0.0234956458 0.1492991847 0.0994457495 C3 -0.3694294000 2 C2_1 C -0.0391944419 0.1129196559 0.2540389062 C3 0.4659746000 2 C4_1 C -0.0099508468 0.2186262799 0.0942362327 C3 -0.0094750000 2 N0_1 N -0.0534487719 0.0452460683 0.2581071845 N -0.5066723000 2 C7_1 C -0.0380140750 0.1503083833 0.3976360362 C3 -0.1393062000 2 C5_1 C -0.0141613548 0.2535299736 0.2391999688 C3 -0.1201610000 2 H4_1 H 0.0044199113 0.2441532111 -0.0262124209 H 0.1201610000 0 C8_1 C -0.0897505199 0.0007376592 0.3933218068 C3 0.4517458000 2 H0_1 H -0.0413199448 0.0266902632 0.1373512206 H 0.3325750000 0 C6_1 C -0.0270169195 0.2187413233 0.3903297646 C3 -0.1201610000 2 H7_1 H -0.0404748297 0.1256835416 0.5153481248 H 0.1201610000 0 H5_1 H -0.0068866756 0.3072794123 0.2334436656 H 0.1201610000 0 S0_1 S -0.1600263214 0.0192836834 0.6154939163 S2 -0.0456008000 3 C9_1 C -0.0811620056 -0.0681440545 0.3690342796 C3 -0.4854364000 2 H6_1 H -0.0268685320 0.2450566812 0.5052234119 H 0.1201610000 0 C11_1 C -0.1858043303 -0.0634472121 0.6782185649 C3 0.0995224000 2 C0_1 C -0.0062977383 -0.0984172304 0.2003400203 C2 0.5043514000 1 C10_1 C -0.1393248916 -0.1034800959 0.5328956127 C3 -0.1193350000 2 C1_1 C -0.2458666280 -0.0815033041 0.8685914288 C4 -0.1639421000 3 N2_1 N 0.0643995884 -0.1233307871 0.0599073588 N -0.4826460000 1 H8_1 H -0.1447889548 -0.1571674968 0.5401783052 H 0.1201610000 0 H1_1 H -0.2908897138 -0.1334534287 0.8900686205 H 0.0677642000 0 H2_1 H -0.3645801872 -0.0506511880 0.9561666318 H 0.0677642000 0 H3_1 H -0.1291855235 -0.0756570289 0.9096416401 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1027 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.8943530787 _cell_length_b 7.0663664578 _cell_length_c 18.8785211517 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.5089427122 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9259219740 0.8037717755 0.5866346263 S2 -0.0456008000 3 C8_0 C -0.9514149041 0.8355098870 0.6825549289 C3 0.4517458000 2 C11_0 C -1.0180872950 0.7719216849 0.5896703639 C3 0.0995224000 2 N0_0 N -0.9045527608 0.8533884787 0.7242117402 N -0.5066723000 2 C9_0 C -1.0296443150 0.8199263801 0.7156809182 C3 -0.4854364000 2 C1_0 C -1.0351227787 0.7399826105 0.5188801992 C4 -0.1639421000 3 C10_0 C -1.0663520025 0.7843355587 0.6620282860 C3 -0.1193350000 2 C2_0 C -0.8315332608 0.9116991002 0.7061301587 C3 0.4659746000 2 H0_0 H -0.9268859059 0.8180621248 0.7806593057 H 0.3325750000 0 C0_0 C -1.0667871059 0.8331545091 0.7938953473 C2 0.5043514000 1 H1_0 H -0.9851688591 0.6995381143 0.4719871453 H 0.0677642000 0 H2_0 H -1.0578108825 0.8682520584 0.5013827641 H 0.0677642000 0 H3_0 H -1.0771806203 0.6276007507 0.5266796467 H 0.0677642000 0 H8_0 H -1.1269800603 0.7701902130 0.6776454240 H 0.1201610000 0 C3_0 C -0.7966360799 0.9177708986 0.7630522979 C3 -0.3694294000 2 C7_0 C -0.7875987866 0.9720087165 0.6334171051 C3 -0.1393062000 2 N2_0 N -1.0975871485 0.8413619191 0.8589631693 N -0.4826460000 1 N1_0 N -0.8356187315 0.8649915412 0.8392044432 N 0.6580224000 2 C4_0 C -0.7212463699 0.9736676836 0.7456371358 C3 -0.0094750000 2 C6_0 C -0.7136383473 1.0271437413 0.6175781259 C3 -0.1201610000 2 H7_0 H -0.8127767909 0.9774306784 0.5894095007 H 0.1201610000 0 O0_0 O -0.8057031129 0.8911773818 0.8882217180 O1 -0.3770620000 2 O1_0 O -0.9002847143 0.7902318274 0.8561487035 O1 -0.3770620000 2 C5_0 C -0.6795022710 1.0256783722 0.6733236684 C3 -0.1201610000 2 H4_0 H -0.6958911725 0.9715028418 0.7895527710 H 0.1201610000 0 H6_0 H -0.6808767392 1.0718812174 0.5608177721 H 0.1201610000 0 H5_0 H -0.6208553216 1.0653354654 0.6598114190 H 0.1201610000 0 H3_1 H -0.8083903245 1.0147245746 0.4441064709 H 0.0677642000 0 C1_1 C -0.7681258918 1.1325299132 0.4282737813 C4 -0.1639421000 3 C11_1 C -0.7044095248 1.0912870259 0.3582362063 C3 0.0995224000 2 H1_1 H -0.7986815505 1.2609792797 0.4227647781 H 0.0677642000 0 H2_1 H -0.7461652721 1.1572658829 0.4744096130 H 0.0677642000 0 S0_1 S -0.7212231957 1.0172395635 0.2775319218 S2 -0.0456008000 3 C10_1 C -0.6291309483 1.1072974787 0.3455616042 C3 -0.1193350000 2 C8_1 C -0.6266238896 1.0070562206 0.2254396172 C3 0.4517458000 2 C9_1 C -0.5841563779 1.0607359045 0.2703843738 C3 -0.4854364000 2 H8_1 H -0.6055803185 1.1534395363 0.3879956798 H 0.1201610000 0 N0_1 N -0.5955440752 0.9396287708 0.1535821808 N -0.5066723000 2 C0_1 C -0.5050425529 1.0664249339 0.2431739752 C2 0.5043514000 1 C2_1 C -0.6249814173 0.9176657266 0.0968957136 C3 0.4659746000 2 H0_1 H -0.5408591684 0.8905740919 0.1379779252 H 0.3325750000 0 N2_1 N -0.4393195728 1.0715538869 0.2199069909 N -0.4826460000 1 C3_1 C -0.5823732539 0.8260482438 0.0279733634 C3 -0.3694294000 2 C7_1 C -0.6970103949 0.9842281441 0.1020131217 C3 -0.1393062000 2 N1_1 N -0.5080032840 0.7547190818 0.0144763560 N 0.6580224000 2 C4_1 C -0.6119775991 0.8046483611 -0.0307152361 C3 -0.0094750000 2 C6_1 C -0.7251622935 0.9613581718 0.0435970767 C3 -0.1201610000 2 H7_1 H -0.7306756981 1.0592750775 0.1522557823 H 0.1201610000 0 O0_1 O -0.4736997319 0.6776869585 -0.0466893418 O1 -0.3770620000 2 O1_1 O -0.4780896797 0.7728645219 0.0651530310 O1 -0.3770620000 2 C5_1 C -0.6827780376 0.8707855935 -0.0234381019 C3 -0.1201610000 2 H4_1 H -0.5772411291 0.7361332714 -0.0820872589 H 0.1201610000 0 H6_1 H -0.7811625730 1.0158138968 0.0506738676 H 0.1201610000 0 H5_1 H -0.7048655314 0.8544315845 -0.0694193877 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 9.7005079037 _cell_length_b 28.7511837690 _cell_length_c 8.7599459164 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.6304444044 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3643463209 0.9483612972 -0.3024151292 S2 -0.0456008000 3 C8_0 C -0.3812624307 1.0051852685 -0.3626272721 C3 0.4517458000 2 C11_0 C -0.5107093551 0.9513249045 -0.1696963154 C3 0.0995224000 2 N0_0 N -0.2961146792 1.0275848750 -0.4744523540 N -0.5066723000 2 C9_0 C -0.4977580201 1.0257555459 -0.2792103065 C3 -0.4854364000 2 C1_0 C -0.5546321810 0.9096743643 -0.0753272573 C4 -0.1639421000 3 C10_0 C -0.5694323916 0.9945273717 -0.1705036260 C3 -0.1193350000 2 C2_0 C -0.1890292067 1.0114365592 -0.5760742283 C3 0.4659746000 2 H0_0 H -0.3137838908 1.0626748022 -0.4893798304 H 0.3325750000 0 C0_0 C -0.5428172148 1.0715815893 -0.3018563870 C2 0.5043514000 1 H1_0 H -0.4704790009 0.8962038052 -0.0133561228 H 0.0677642000 0 H2_0 H -0.5884141774 0.8812990264 -0.1467703066 H 0.0677642000 0 H3_0 H -0.6418680347 0.9184303241 0.0102706771 H 0.0677642000 0 H8_0 H -0.6618096470 1.0045158923 -0.0957310166 H 0.1201610000 0 C3_0 C -0.1217842557 1.0412838679 -0.6927700540 C3 -0.3694294000 2 C7_0 C -0.1395198938 0.9652407824 -0.5746079488 C3 -0.1393062000 2 N2_0 N -0.5834902107 1.1094151896 -0.3184397834 N -0.4826460000 1 N1_0 N -0.1649468529 1.0882844226 -0.7146832234 N 0.6580224000 2 C4_0 C -0.0108081605 1.0251627018 -0.7961536340 C3 -0.0094750000 2 C6_0 C -0.0312770872 0.9499122854 -0.6783443800 C3 -0.1201610000 2 H7_0 H -0.1850531171 0.9403946658 -0.4903388929 H 0.1201610000 0 O0_0 O -0.2585682443 1.1059941436 -0.6200994217 O1 -0.3770620000 2 O1_0 O -0.1105180436 1.1104855595 -0.8278616974 O1 -0.3770620000 2 C5_0 C 0.0351196596 0.9798380539 -0.7897367187 C3 -0.1201610000 2 H4_0 H 0.0368475909 1.0497684593 -0.8802950985 H 0.1201610000 0 H6_0 H 0.0046418885 0.9142276480 -0.6705713551 H 0.1201610000 0 H5_0 H 0.1222075223 0.9672886814 -0.8679473469 H 0.1201610000 0 O1_1 O -0.1998306382 0.8430539411 -0.2626127798 O1 -0.3770620000 2 N1_1 N -0.1123818223 0.8256972195 -0.3611398275 N 0.6580224000 2 O0_1 O -0.0326830214 0.8509549597 -0.4509115119 O1 -0.3770620000 2 C3_1 C -0.1018328257 0.7759275010 -0.3745553949 C3 -0.3694294000 2 C2_1 C 0.0014797852 0.7532758691 -0.4790478421 C3 0.4659746000 2 C4_1 C -0.1999332936 0.7497194574 -0.2803509045 C3 -0.0094750000 2 N0_1 N 0.0976811083 0.7789549296 -0.5692298438 N -0.5066723000 2 C7_1 C -0.0027241235 0.7041453454 -0.4830813787 C3 -0.1393062000 2 C5_1 C -0.2009271653 0.7017104428 -0.2873507472 C3 -0.1201610000 2 H4_1 H -0.2750165938 0.7687794601 -0.2027554270 H 0.1201610000 0 C8_1 C 0.2101009008 0.7662058811 -0.6692830204 C3 0.4517458000 2 H0_1 H 0.0801413164 0.8143139138 -0.5539621027 H 0.3325750000 0 C6_1 C -0.1012918491 0.6792018454 -0.3904728335 C3 -0.1201610000 2 H7_1 H 0.0704045316 0.6848078817 -0.5620354118 H 0.1201610000 0 H5_1 H -0.2782280453 0.6813018727 -0.2166651070 H 0.1201610000 0 S0_1 S 0.2695091746 0.7105489826 -0.7108368769 S2 -0.0456008000 3 C9_1 C 0.2951706954 0.7986520717 -0.7544283366 C3 -0.4854364000 2 H6_1 H -0.1011031855 0.6413795161 -0.3994488299 H 0.1201610000 0 C11_1 C 0.4086658570 0.7299383443 -0.8372326069 C3 0.0995224000 2 C0_1 C 0.2650395832 0.8464807413 -0.7514483890 C2 0.5043514000 1 C10_1 C 0.4082274106 0.7774157038 -0.8474720188 C3 -0.1193350000 2 C1_1 C 0.5062463193 0.6958200614 -0.9191852076 C4 -0.1639421000 3 N2_1 N 0.2364638677 0.8860589379 -0.7494851160 N -0.4826460000 1 H8_1 H 0.4854276699 0.7972221792 -0.9200347928 H 0.1201610000 0 H1_1 H 0.5808106374 0.7144530385 -1.0004666758 H 0.0677642000 0 H2_1 H 0.5654849677 0.6762350330 -0.8404675032 H 0.0677642000 0 H3_1 H 0.4526061422 0.6702106755 -0.9842549973 H 0.0677642000 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 37.0570016289 _cell_length_b 4.1390292676 _cell_length_c 15.5854321777 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.2617110597 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4123104567 0.5417315490 -0.5749780806 S2 -0.0456008000 3 C8_0 C -0.3970995191 0.4453946838 -0.6695810423 C3 0.4517458000 2 C11_0 C -0.4514675315 0.7332847126 -0.6315418294 C3 0.0995224000 2 N0_0 N -0.3661662949 0.2728307639 -0.6756797998 N -0.5066723000 2 C9_0 C -0.4215844666 0.5667903311 -0.7429155592 C3 -0.4854364000 2 C1_0 C -0.4788002981 0.8675569276 -0.5825671955 C4 -0.1639421000 3 C10_0 C -0.4522981917 0.7301013782 -0.7196794827 C3 -0.1193350000 2 C2_0 C -0.3390331689 0.1402777639 -0.6127264970 C3 0.4659746000 2 H0_0 H -0.3620457872 0.2185549080 -0.7380668295 H 0.3325750000 0 C0_0 C -0.4165866770 0.5198334579 -0.8292845229 C2 0.5043514000 1 H1_0 H -0.4652106123 1.0091201237 -0.5258100441 H 0.0677642000 0 H2_0 H -0.4946356799 0.6746734342 -0.5581775050 H 0.0677642000 0 H3_0 H -0.4984532849 1.0224669875 -0.6256032944 H 0.0677642000 0 H8_0 H -0.4740107077 0.8442568718 -0.7670974108 H 0.1201610000 0 C3_0 C -0.3103468607 -0.0488125067 -0.6379693700 C3 -0.3694294000 2 C7_0 C -0.3375000425 0.1785987651 -0.5221125926 C3 -0.1393062000 2 N2_0 N -0.4125649311 0.4752395499 -0.9010706737 N -0.4826460000 1 N1_0 N -0.3099320051 -0.1273459576 -0.7275766308 N 0.6580224000 2 C4_0 C -0.2816367469 -0.1763014536 -0.5746591825 C3 -0.0094750000 2 C6_0 C -0.3091753346 0.0479945322 -0.4607018610 C3 -0.1201610000 2 H7_0 H -0.3586250406 0.3143735089 -0.4982974908 H 0.1201610000 0 O0_0 O -0.2863695201 -0.3200001855 -0.7443847564 O1 -0.3770620000 2 O1_0 O -0.3336927702 -0.0023290324 -0.7880603728 O1 -0.3770620000 2 C5_0 C -0.2807287220 -0.1271507008 -0.4866317165 C3 -0.1201610000 2 H4_0 H -0.2604820545 -0.3178631392 -0.5966077182 H 0.1201610000 0 H6_0 H -0.3093590854 0.0823426195 -0.3914847629 H 0.1201610000 0 H5_0 H -0.2584408778 -0.2283704281 -0.4381855209 H 0.1201610000 0 H5_1 H -0.2358509755 0.2920975104 -0.3438827087 H 0.1201610000 0 C5_1 C -0.2141754947 0.3909865715 -0.2934065582 C3 -0.1201610000 2 C4_1 C -0.2142131222 0.3307196755 -0.2062699643 C3 -0.0094750000 2 C6_1 C -0.1854688045 0.5728702195 -0.3159552934 C3 -0.1201610000 2 C3_1 C -0.1861792198 0.4539492586 -0.1404384701 C3 -0.3694294000 2 H4_1 H -0.2355125272 0.1826127545 -0.1870501990 H 0.1201610000 0 C7_1 C -0.1578821569 0.7005447510 -0.2520654433 C3 -0.1393062000 2 H6_1 H -0.1845019962 0.6148555009 -0.3844886602 H 0.1201610000 0 N1_1 N -0.1870759499 0.3603439549 -0.0521102155 N 0.6580224000 2 C2_1 C -0.1573815824 0.6512479507 -0.1622491539 C3 0.4659746000 2 H7_1 H -0.1362266238 0.8388928959 -0.2730479112 H 0.1201610000 0 O0_1 O -0.1634180523 0.4750411021 0.0104404232 O1 -0.3770620000 2 O1_1 O -0.2108031473 0.1641232220 -0.0381974031 O1 -0.3770620000 2 N0_1 N -0.1309696298 0.7784502422 -0.0967934167 N -0.5066723000 2 C8_1 C -0.1000625372 0.9579500081 -0.0985715948 C3 0.4517458000 2 H0_1 H -0.1353368103 0.7076974024 -0.0356842090 H 0.3325750000 0 S0_1 S -0.0855064065 1.1068948360 -0.1894692707 S2 -0.0456008000 3 C9_1 C -0.0749956671 1.0454466410 -0.0222655090 C3 -0.4854364000 2 C11_1 C -0.0460720021 1.2774857702 -0.1277541566 C3 0.0995224000 2 C0_1 C -0.0791386638 0.9551635202 0.0623464225 C2 0.5043514000 1 C10_1 C -0.0444622112 1.2246166628 -0.0403825995 C3 -0.1193350000 2 C1_1 C -0.0193549619 1.4488930475 -0.1723533947 C4 -0.1639421000 3 N2_1 N -0.0821620251 0.8770865437 0.1328738837 N -0.4826460000 1 H8_1 H -0.0222472244 1.3091543213 0.0108241597 H 0.1201610000 0 H1_1 H 0.0071968279 1.3220089104 -0.1632624004 H 0.0677642000 0 H2_1 H -0.0302755961 1.4720218728 -0.2426583427 H 0.0677642000 0 H3_1 H -0.0141079146 1.6946784727 -0.1462977987 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1030 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.6715658924 _cell_length_b 7.2352537737 _cell_length_c 23.2564996827 _cell_angle_alpha 101.5719114597 _cell_angle_beta 94.7998381781 _cell_angle_gamma 117.6400652760 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7616764785 0.0965331651 0.8306405426 S2 -0.0456008000 3 C8_0 C 0.8967058749 0.2640067745 0.7914716842 C3 0.4517458000 2 C11_0 C 0.9114243959 0.2473254994 0.8984659338 C3 0.0995224000 2 N0_0 N 0.8641478881 0.2437908045 0.7313146872 N -0.5066723000 2 C9_0 C 1.0545777685 0.4314367699 0.8304319392 C3 -0.4854364000 2 C1_0 C 0.8696814887 0.1763229820 0.9538050715 C4 -0.1639421000 3 C10_0 C 1.0597645292 0.4196603180 0.8910839138 C3 -0.1193350000 2 C2_0 C 0.7186480477 0.1057180676 0.6864458151 C3 0.4659746000 2 H0_0 H 0.9646843404 0.3554457083 0.7151969019 H 0.3325750000 0 C0_0 C 1.1915810515 0.5876666023 0.8098907894 C2 0.5043514000 1 H1_0 H 0.7319497745 0.1294669631 0.9580232613 H 0.0677642000 0 H2_0 H 0.9583006205 0.3077471463 0.9936592535 H 0.0677642000 0 H3_0 H 0.8880517733 0.0364909888 0.9547169077 H 0.0677642000 0 H8_0 H 1.1711283024 0.5366697779 0.9275249551 H 0.1201610000 0 C3_0 C 0.7231705223 0.1236820813 0.6261363716 C3 -0.3694294000 2 C7_0 C 0.5593418786 -0.0580817299 0.6958606469 C3 -0.1393062000 2 N2_0 N 1.3041806546 0.7127097316 0.7911105145 N -0.4826460000 1 N1_0 N 0.8753662519 0.2819605171 0.6099206990 N 0.6580224000 2 C4_0 C 0.5748248460 -0.0172428853 0.5794541183 C3 -0.0094750000 2 C6_0 C 0.4149605405 -0.1940938965 0.6492297317 C3 -0.1201610000 2 H7_0 H 0.5451146144 -0.0801234773 0.7404005735 H 0.1201610000 0 O0_0 O 0.8702533053 0.2900284752 0.5566169520 O1 -0.3770620000 2 O1_0 O 1.0140459442 0.4107767251 0.6498999670 O1 -0.3770620000 2 C5_0 C 0.4212784706 -0.1752044085 0.5903367756 C3 -0.1201610000 2 H4_0 H 0.5868456522 0.0039796120 0.5348149434 H 0.1201610000 0 H6_0 H 0.2940854632 -0.3162074800 0.6587204732 H 0.1201610000 0 H5_0 H 0.3060977896 -0.2809292977 0.5540029028 H 0.1201610000 0 H6_1 H 0.8121772921 -0.3086882978 0.8466980338 H 0.1201610000 0 C6_1 C 0.6910850822 -0.4331126511 0.8554414986 C3 -0.1201610000 2 C5_1 C 0.6819942574 -0.4535236273 0.9141087816 C3 -0.1201610000 2 C7_1 C 0.5491399393 -0.5705577987 0.8081582100 C3 -0.1393062000 2 C4_1 C 0.5295310251 -0.6155385702 0.9242789159 C3 -0.0094750000 2 H5_1 H 0.7937105541 -0.3431338575 0.9511358963 H 0.1201610000 0 C2_1 C 0.3896520534 -0.7363848143 0.8168584692 C3 0.4659746000 2 H7_1 H 0.5649134859 -0.5478704390 0.7637432597 H 0.1201610000 0 C3_1 C 0.3832887353 -0.7569714514 0.8768975006 C3 -0.3694294000 2 H4_1 H 0.5170403737 -0.6390679094 0.9687562970 H 0.1201610000 0 N0_1 N 0.2454245972 -0.8739510101 0.7715431668 N -0.5066723000 2 N1_1 N 0.2303718005 -0.9173763619 0.8922340646 N 0.6580224000 2 C8_1 C 0.2144492186 -0.8920308865 0.7114737133 C3 0.4517458000 2 H0_1 H 0.1446405339 -0.9874985360 0.7871438802 H 0.3325750000 0 O0_1 O 0.0929758894 -1.0462063837 0.8516616613 O1 -0.3770620000 2 O1_1 O 0.2336329020 -0.9269344838 0.9453064905 O1 -0.3770620000 2 S0_1 S 0.3491679846 -0.7206837548 0.6731295894 S2 -0.0456008000 3 C9_1 C 0.0586489061 -1.0611347252 0.6718389125 C3 -0.4854364000 2 C11_1 C 0.2028427424 -0.8726322927 0.6048024598 C3 0.0995224000 2 C0_1 C -0.0787960091 -1.2187851095 0.6919083724 C2 0.5043514000 1 C10_1 C 0.0556490426 -1.0485725352 0.6113012981 C3 -0.1193350000 2 C1_1 C 0.2454278392 -0.8000336399 0.5496270265 C4 -0.1639421000 3 N2_1 N -0.1918907623 -1.3439688528 0.7105087214 N -0.4826460000 1 H8_1 H -0.0522106617 -1.1684780018 0.5742125334 H 0.1201610000 0 H1_1 H 0.3894121965 -0.7139790105 0.5515099603 H 0.0677642000 0 H2_1 H 0.1840501548 -0.9414205927 0.5102787029 H 0.0677642000 0 H3_1 H 0.1945304981 -0.6898575926 0.5434663532 H 0.0677642000 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 8.0492590939 _cell_length_b 22.6249931579 _cell_length_c 15.1470031092 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.8087414081 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5961883821 0.2845606175 0.2883557399 S2 -0.0456008000 3 C8_0 C -0.8121370395 0.2600468853 0.1933918484 C3 0.4517458000 2 C11_0 C -0.6573460694 0.3585616276 0.2601954966 C3 0.0995224000 2 N0_0 N -0.8710643747 0.2027973637 0.1675007510 N -0.5066723000 2 C9_0 C -0.9265042608 0.3084673880 0.1413678267 C3 -0.4854364000 2 C1_0 C -0.5212810822 0.4058772503 0.3209438198 C4 -0.1639421000 3 C10_0 C -0.8363755924 0.3638379936 0.1806851761 C3 -0.1193350000 2 C2_0 C -0.7812752297 0.1500593134 0.2044685328 C3 0.4659746000 2 H0_0 H -1.0050069802 0.1965506224 0.1065815906 H 0.3325750000 0 C0_0 C -1.1077241504 0.3016133550 0.0576230083 C2 0.5043514000 1 H1_0 H -0.5925000423 0.4489528012 0.3000328647 H 0.0677642000 0 H2_0 H -0.3973631068 0.4072611267 0.3086405182 H 0.0677642000 0 H3_0 H -0.4663074876 0.3996631248 0.4020814841 H 0.0677642000 0 H8_0 H -0.9051048381 0.4059485440 0.1505455229 H 0.1201610000 0 C3_0 C -0.8740999762 0.0953503648 0.1598311887 C3 -0.3694294000 2 C7_0 C -0.5960744603 0.1463114616 0.2868187266 C3 -0.1393062000 2 N2_0 N -1.2570121444 0.2946796122 -0.0128401695 N -0.4826460000 1 N1_0 N -1.0641971523 0.0928298286 0.0775727428 N 0.6580224000 2 C4_0 C -0.7795787487 0.0411837028 0.1948521708 C3 -0.0094750000 2 C6_0 C -0.5060590484 0.0925010543 0.3200949965 C3 -0.1201610000 2 H7_0 H -0.5193306794 0.1856029463 0.3271894967 H 0.1201610000 0 O0_0 O -1.1493247713 0.1405989953 0.0373326522 O1 -0.3770620000 2 O1_0 O -1.1421047478 0.0438745219 0.0468652572 O1 -0.3770620000 2 C5_0 C -0.5962212664 0.0394880802 0.2737035489 C3 -0.1201610000 2 H4_0 H -0.8545845490 0.0009402112 0.1577997170 H 0.1201610000 0 H6_0 H -0.3626745934 0.0924414060 0.3837588247 H 0.1201610000 0 H5_0 H -0.5245230797 -0.0027251109 0.2996852540 H 0.1201610000 0 O1_1 O -0.2980290179 0.2387655386 0.1787645888 O1 -0.3770620000 2 N1_1 N -0.3656038286 0.1875548815 0.1490661779 N 0.6580224000 2 O0_1 O -0.2746025321 0.1423919363 0.1929786817 O1 -0.3770620000 2 C3_1 C -0.5509693271 0.1811105930 0.0635544808 C3 -0.3694294000 2 C2_1 C -0.6683630345 0.2305979015 0.0102177449 C3 0.4659746000 2 C4_1 C -0.6146716608 0.1228548458 0.0341118278 C3 -0.0094750000 2 N0_1 N -0.6029638463 0.2871496825 0.0384285937 N -0.5066723000 2 C7_1 C -0.8495710584 0.2173582683 -0.0708810206 C3 -0.1393062000 2 C5_1 C -0.7920884027 0.1117366697 -0.0461408000 C3 -0.1201610000 2 H4_1 H -0.5195760155 0.0870845039 0.0768297798 H 0.1201610000 0 C8_1 C -0.6824841108 0.3409805190 0.0000971921 C3 0.4517458000 2 H0_1 H -0.4651432520 0.2872040970 0.0974214257 H 0.3325750000 0 C6_1 C -0.9094626547 0.1596433621 -0.0983906717 C3 -0.1201610000 2 H7_1 H -0.9458082417 0.2526200492 -0.1147052470 H 0.1201610000 0 H5_1 H -0.8390417515 0.0663588573 -0.0682220002 H 0.1201610000 0 S0_1 S -0.9092822892 0.3541436333 -0.0961817676 S2 -0.0456008000 3 C9_1 C -0.5859212567 0.3948027333 0.0362055949 C3 -0.4854364000 2 H6_1 H -1.0486867446 0.1515599276 -0.1628143195 H 0.1201610000 0 C11_1 C -0.8783800996 0.4303541090 -0.0889446832 C3 0.0995224000 2 C0_1 C -0.3975945785 0.3989416285 0.1143501035 C2 0.5043514000 1 C10_1 C -0.6999508505 0.4448635837 -0.0152105729 C3 -0.1193350000 2 C1_1 C -1.0341553116 0.4706950261 -0.1579463808 C4 -0.1639421000 3 N2_1 N -0.2415814094 0.4037126178 0.1801139687 N -0.4826460000 1 H8_1 H -0.6486394093 0.4901600275 0.0015180048 H 0.1201610000 0 H1_1 H -0.9728601422 0.5097236010 -0.1746454002 H 0.0677642000 0 H2_1 H -1.1305036800 0.4491163192 -0.2293876115 H 0.0677642000 0 H3_1 H -1.1200119703 0.4858090907 -0.1234748285 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1032 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 16.5273339004 _cell_length_b 7.0975414408 _cell_length_c 20.2791541074 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.8654941435 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6163154695 0.9715672279 0.6442812427 S2 -0.0456008000 3 C8_0 C -0.5433416053 0.9346905327 0.7090565692 C3 0.4517458000 2 C11_0 C -0.6952480236 0.9755018420 0.6953100334 C3 0.0995224000 2 N0_0 N -0.4609653426 0.9239533541 0.7050749543 N -0.5066723000 2 C9_0 C -0.5803295238 0.9277469562 0.7689273752 C3 -0.4854364000 2 C1_0 C -0.7800335212 1.0076754254 0.6664872581 C4 -0.1639421000 3 C10_0 C -0.6665630701 0.9505291234 0.7599817078 C3 -0.1193350000 2 C2_0 C -0.4160743759 0.9025890930 0.6517080850 C3 0.4659746000 2 H0_0 H -0.4238573922 0.9376604457 0.7486387479 H 0.3325750000 0 C0_0 C -0.5366250727 0.9017717207 0.8309952964 C2 0.5043514000 1 H1_0 H -0.7903870679 0.9567388228 0.6154562159 H 0.0677642000 0 H2_0 H -0.7951766681 1.1586384219 0.6655872614 H 0.0677642000 0 H3_0 H -0.8225196125 0.9351409234 0.6965413285 H 0.0677642000 0 H8_0 H -0.7062064495 0.9447719170 0.8001110838 H 0.1201610000 0 C3_0 C -0.3291438170 0.9064567164 0.6603503343 C3 -0.3694294000 2 C7_0 C -0.4512356022 0.8712197153 0.5866210909 C3 -0.1393062000 2 N2_0 N -0.5007270593 0.8808557116 0.8828702032 N -0.4826460000 1 N1_0 N -0.2849546590 0.9181664393 0.7242991255 N 0.6580224000 2 C4_0 C -0.2828094527 0.8930422028 0.6055160577 C3 -0.0094750000 2 C6_0 C -0.4043629037 0.8546275296 0.5335378416 C3 -0.1201610000 2 H7_0 H -0.5166054104 0.8536903457 0.5779364883 H 0.1201610000 0 O0_0 O -0.2100484926 0.8955085671 0.7290017556 O1 -0.3770620000 2 O1_0 O -0.3232229222 0.9487866570 0.7748981339 O1 -0.3770620000 2 C5_0 C -0.3193809647 0.8701814775 0.5423484781 C3 -0.1201610000 2 H4_0 H -0.2172778045 0.9030661114 0.6145822842 H 0.1201610000 0 H6_0 H -0.4344342670 0.8258125334 0.4845996958 H 0.1201610000 0 H5_0 H -0.2821926906 0.8604074160 0.5006339611 H 0.1201610000 0 H6_1 H -0.6480812282 0.5006123073 0.6026131073 H 0.1201610000 0 C6_1 C -0.6887556593 0.5484036023 0.5609075545 C3 -0.1201610000 2 C5_1 C -0.6577718176 0.5883523817 0.5000294332 C3 -0.1201610000 2 C7_1 C -0.7705353074 0.5687851855 0.5691979748 C3 -0.1393062000 2 C4_1 C -0.7108507130 0.6430610377 0.4473721712 C3 -0.0094750000 2 H5_1 H -0.5932147446 0.5742881631 0.4939678993 H 0.1201610000 0 C2_1 C -0.8263747636 0.6316607488 0.5170473277 C3 0.4659746000 2 H7_1 H -0.7907543009 0.5379924827 0.6176687309 H 0.1201610000 0 C3_1 C -0.7943289540 0.6635321777 0.4543368458 C3 -0.3694294000 2 H4_1 H -0.6892969213 0.6746869867 0.3994846631 H 0.1201610000 0 N0_1 N -0.9069563137 0.6622791389 0.5238993845 N -0.5066723000 2 N1_1 N -0.8444029368 0.7192478774 0.3964080805 N 0.6580224000 2 C8_1 C -0.9517288032 0.6502659461 0.5776100320 C3 0.4517458000 2 H0_1 H -0.9357316974 0.7198665337 0.4811449161 H 0.3325750000 0 O0_1 O -0.9172532757 0.7681175194 0.4017439189 O1 -0.3770620000 2 O1_1 O -0.8153341189 0.7189865672 0.3414963846 O1 -0.3770620000 2 S0_1 S -0.9213959915 0.5521234761 0.6536412385 S2 -0.0456008000 3 C9_1 C -1.0315610802 0.7183579056 0.5774952197 C3 -0.4854364000 2 C11_1 C -1.0127845170 0.6040686980 0.6858809623 C3 0.0995224000 2 C0_1 C -1.0740690229 0.8054287664 0.5225339253 C2 0.5043514000 1 C10_1 C -1.0647514623 0.6911562009 0.6395069864 C3 -0.1193350000 2 C1_1 C -1.0261970434 0.5586405072 0.7558074377 C4 -0.1639421000 3 N2_1 N -1.1110481941 0.8759383305 0.4772095121 N -0.4826460000 1 H8_1 H -1.1247548515 0.7384518955 0.6502973911 H 0.1201610000 0 H1_1 H -1.0459369253 0.4119660397 0.7608421461 H 0.0677642000 0 H2_1 H -1.0740586270 0.6502627128 0.7721444969 H 0.0677642000 0 H3_1 H -0.9715262677 0.5797617169 0.7896618069 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1033 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2478637238 _cell_length_b 8.8372085452 _cell_length_c 18.2548299108 _cell_angle_alpha 94.7420220870 _cell_angle_beta 89.4636853031 _cell_angle_gamma 62.8477687712 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9608929529 0.2042889001 0.0608134747 S2 -0.0456008000 3 C8_0 C 0.7570078439 0.2090313917 0.0360538288 C3 0.4517458000 2 C11_0 C 0.9651538831 0.1072104990 0.1402606551 C3 0.0995224000 2 N0_0 N 0.6613278457 0.2756026567 -0.0243685680 N -0.5066723000 2 C9_0 C 0.6959783818 0.1351550269 0.0880536758 C3 -0.4854364000 2 C1_0 C 1.1155454174 0.0679556207 0.1914219492 C4 -0.1639421000 3 C10_0 C 0.8164437535 0.0780872536 0.1466760814 C3 -0.1193350000 2 C2_0 C 0.6982881866 0.3470374950 -0.0819171929 C3 0.4659746000 2 H0_0 H 0.5386435265 0.2707655590 -0.0296890606 H 0.3325750000 0 C0_0 C 0.5313268603 0.1238764245 0.0830607517 C2 0.5043514000 1 H1_0 H 1.1176535315 0.1850120694 0.2159607210 H 0.0677642000 0 H2_0 H 1.2496177656 -0.0097999190 0.1628960362 H 0.0677642000 0 H3_0 H 1.0969010199 0.0004330427 0.2359385959 H 0.0677642000 0 H8_0 H 0.7945340540 0.0166237364 0.1923303890 H 0.1201610000 0 C3_0 C 0.5700076179 0.4095808162 -0.1383171482 C3 -0.3694294000 2 C7_0 C 0.8607242688 0.3625067481 -0.0902363709 C3 -0.1393062000 2 N2_0 N 0.3929408626 0.1174913646 0.0790244052 N -0.4826460000 1 N1_0 N 0.4005349937 0.4018982218 -0.1375139735 N 0.6580224000 2 C4_0 C 0.6069498948 0.4820081758 -0.1981127363 C3 -0.0094750000 2 C6_0 C 0.8945258887 0.4334214715 -0.1495999690 C3 -0.1201610000 2 H7_0 H 0.9639782720 0.3165176128 -0.0498156912 H 0.1201610000 0 O0_0 O 0.3590469763 0.3371249407 -0.0854928021 O1 -0.3770620000 2 O1_0 O 0.2954836030 0.4589672599 -0.1885691770 O1 -0.3770620000 2 C5_0 C 0.7672709393 0.4938265810 -0.2041844459 C3 -0.1201610000 2 H4_0 H 0.5047561624 0.5280249174 -0.2389869425 H 0.1201610000 0 H6_0 H 1.0225390504 0.4412582802 -0.1533710069 H 0.1201610000 0 H5_0 H 0.7939071429 0.5496065584 -0.2509408115 H 0.1201610000 0 H2_1 H 0.7999071489 0.2957393599 0.3066513065 H 0.0677642000 0 C1_1 C 0.7873377779 0.3161288408 0.3669910193 C4 -0.1639421000 3 C11_1 C 0.8099903765 0.4699084439 0.3914224955 C3 0.0995224000 2 H1_1 H 0.8907975277 0.1998424780 0.3880123081 H 0.0677642000 0 H3_1 H 0.6535851465 0.3306962568 0.3856269544 H 0.0677642000 0 S0_1 S 0.7464396738 0.5675375851 0.4808017986 S2 -0.0456008000 3 C10_1 C 0.8739613537 0.5566842347 0.3510212483 C3 -0.1193350000 2 C8_1 C 0.8013071414 0.7290941176 0.4639241186 C3 0.4517458000 2 C9_1 C 0.8710678906 0.7037716840 0.3910891753 C3 -0.4854364000 2 H8_1 H 0.9138832525 0.5221654686 0.2927717450 H 0.1201610000 0 N0_1 N 0.7771279244 0.8663466768 0.5121729101 N -0.5066723000 2 C0_1 C 0.9188871652 0.8172201047 0.3581934095 C2 0.5043514000 1 C2_1 C 0.6895989491 0.9233625692 0.5805981673 C3 0.4659746000 2 H0_1 H 0.8167450697 0.9522886749 0.4931438998 H 0.3325750000 0 N2_1 N 0.9570549052 0.9100968297 0.3285744343 N -0.4826460000 1 C3_1 C 0.6478229849 1.0907014798 0.6141083225 C3 -0.3694294000 2 C7_1 C 0.6338644577 0.8244023215 0.6215010026 C3 -0.1393062000 2 N1_1 N 0.6988190265 1.2049240962 0.5801708820 N 0.6580224000 2 C4_1 C 0.5507409294 1.1524675278 0.6824936050 C3 -0.0094750000 2 C6_1 C 0.5380625921 0.8884866233 0.6889478197 C3 -0.1201610000 2 H7_1 H 0.6684644845 0.6938864130 0.6006410297 H 0.1201610000 0 O0_1 O 0.7936870395 1.1531743943 0.5198922448 O1 -0.3770620000 2 O1_1 O 0.6498932736 1.3514867733 0.6104703991 O1 -0.3770620000 2 C5_1 C 0.4940715188 1.0539487182 0.7198734988 C3 -0.1201610000 2 H4_1 H 0.5205638223 1.2808523323 0.7046279139 H 0.1201610000 0 H6_1 H 0.4967644891 0.8078744076 0.7181240902 H 0.1201610000 0 H5_1 H 0.4176034298 1.1043424405 0.7726361201 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 8.3717580255 _cell_length_b 11.0859211497 _cell_length_c 13.8230893929 _cell_angle_alpha 84.4038425430 _cell_angle_beta 72.7116979072 _cell_angle_gamma 75.3217465875 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8823003531 1.0226516966 0.1646785944 S2 -0.0456008000 3 C8_0 C 1.1040564546 0.9998231769 0.1313166465 C3 0.4517458000 2 C11_0 C 0.8486366484 1.1844078794 0.1587247631 C3 0.0995224000 2 N0_0 N 1.2221207292 0.8886890740 0.1315910053 N -0.5066723000 2 C9_0 C 1.1487066035 1.1153030834 0.1142188597 C3 -0.4854364000 2 C1_0 C 0.6722795579 1.2672550429 0.1831346814 C4 -0.1639421000 3 C10_0 C 1.0021415988 1.2184226490 0.1305375771 C3 -0.1193350000 2 C2_0 C 1.2146516336 0.7681686632 0.1239822640 C3 0.4659746000 2 H0_0 H 1.3434984827 0.8935881724 0.1323324651 H 0.3325750000 0 C0_0 C 1.3197175847 1.1273568355 0.0883242592 C2 0.5043514000 1 H1_0 H 0.6822852892 1.3646862389 0.1707654720 H 0.0677642000 0 H2_0 H 0.6008707120 1.2559125571 0.2629596850 H 0.0677642000 0 H3_0 H 0.5973589930 1.2476053537 0.1358681621 H 0.0677642000 0 H8_0 H 1.0105847980 1.3153012084 0.1215631897 H 0.1201610000 0 C3_0 C 1.3599407069 0.6672842728 0.1263504755 C3 -0.3694294000 2 C7_0 C 1.0681668439 0.7362728000 0.1126312441 C3 -0.1393062000 2 N2_0 N 1.4617779041 1.1377580283 0.0681020242 N -0.4826460000 1 N1_0 N 1.5167257010 0.6856633488 0.1389504238 N 0.6580224000 2 C4_0 C 1.3545830074 0.5436929124 0.1163176276 C3 -0.0094750000 2 C6_0 C 1.0649322690 0.6136187642 0.1040099808 C3 -0.1201610000 2 H7_0 H 0.9553132934 0.8092870529 0.1090675139 H 0.1201610000 0 O0_0 O 1.5276184473 0.7941735329 0.1514083328 O1 -0.3770620000 2 O1_0 O 1.6393158511 0.5933165890 0.1375578341 O1 -0.3770620000 2 C5_0 C 1.2091423492 0.5161554174 0.1052828251 C3 -0.1201610000 2 H4_0 H 1.4682392708 0.4707317323 0.1177324289 H 0.1201610000 0 H6_0 H 0.9473703489 0.5946024167 0.0967545982 H 0.1201610000 0 H5_0 H 1.2089114979 0.4195661354 0.0973412952 H 0.1201610000 0 H3_1 H 0.5034208863 1.0349796610 0.2426385663 H 0.0677642000 0 C1_1 C 0.4309085528 1.0167565317 0.3208587539 C4 -0.1639421000 3 C11_1 C 0.2525408306 1.0962025685 0.3465236484 C3 0.0995224000 2 H1_1 H 0.4249053271 0.9185595573 0.3270640119 H 0.0677642000 0 H2_1 H 0.5015082987 1.0326995621 0.3720900721 H 0.0677642000 0 S0_1 S 0.2138306543 1.2582322413 0.3379756607 S2 -0.0456008000 3 C10_1 C 0.1009583745 1.0593037294 0.3780609758 C3 -0.1193350000 2 C8_1 C -0.0071223590 1.2773911673 0.3761261097 C3 0.4517458000 2 C9_1 C -0.0480727974 1.1605778395 0.3954726435 C3 -0.4854364000 2 H8_1 H 0.0952803769 0.9618561765 0.3886829547 H 0.1201610000 0 N0_1 N -0.1298943929 1.3869039340 0.3811951037 N -0.5066723000 2 C0_1 C -0.2188132281 1.1473170394 0.4240798441 C2 0.5043514000 1 C2_1 C -0.1217267524 1.5090700792 0.3791258246 C3 0.4659746000 2 H0_1 H -0.2545305903 1.3799814348 0.3892791656 H 0.3325750000 0 N2_1 N -0.3617131664 1.1381457244 0.4464905605 N -0.4826460000 1 C3_1 C -0.2718558150 1.6069825080 0.3803671547 C3 -0.3694294000 2 C7_1 C 0.0292893286 1.5455984945 0.3769957444 C3 -0.1393062000 2 N1_1 N -0.4326550093 1.5832725964 0.3797626642 N 0.6580224000 2 C4_1 C -0.2675645772 1.7324233321 0.3824463430 C3 -0.0094750000 2 C6_1 C 0.0313192963 1.6700575331 0.3777120069 C3 -0.1201610000 2 H7_1 H 0.1464263867 1.4753258001 0.3771498068 H 0.1201610000 0 O0_1 O -0.4487774563 1.4717979015 0.3865756513 O1 -0.3770620000 2 O1_1 O -0.5535713478 1.6726709501 0.3723664643 O1 -0.3770620000 2 C5_1 C -0.1179821023 1.7645277972 0.3811685908 C3 -0.1201610000 2 H4_1 H -0.3862341922 1.8027129513 0.3874652571 H 0.1201610000 0 H6_1 H 0.1514206741 1.6922423568 0.3769188944 H 0.1201610000 0 H5_1 H -0.1185412292 1.8624015505 0.3839734150 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1035 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4590594099 _cell_length_b 8.6133200406 _cell_length_c 22.3223607436 _cell_angle_alpha 96.5726075077 _cell_angle_beta 78.9355477314 _cell_angle_gamma 118.5275388627 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6350844646 0.3395377280 0.0862975492 S2 -0.0456008000 3 C8_0 C 0.4428350170 0.1796590245 0.0485885517 C3 0.4517458000 2 C11_0 C 0.5300128324 0.2277968039 0.1545741124 C3 0.0995224000 2 N0_0 N 0.4216301503 0.1772380939 -0.0111069117 N -0.5066723000 2 C9_0 C 0.3021308319 0.0426397920 0.0882377966 C3 -0.4854364000 2 C1_0 C 0.6354781740 0.3017614969 0.2092326006 C4 -0.1639421000 3 C10_0 C 0.3541028877 0.0731401724 0.1483158366 C3 -0.1193350000 2 C2_0 C 0.5332873405 0.2948756098 -0.0569671334 C3 0.4659746000 2 H0_0 H 0.2986776202 0.0662730967 -0.0263254551 H 0.3325750000 0 C0_0 C 0.1340610694 -0.1082021940 0.0683202116 C2 0.5043514000 1 H1_0 H 0.7743043080 0.2842610969 0.2047206169 H 0.0677642000 0 H2_0 H 0.5297997054 0.2316654822 0.2498265332 H 0.0677642000 0 H3_0 H 0.6813307224 0.4429959202 0.2173616015 H 0.0677642000 0 H8_0 H 0.2635499223 -0.0189376802 0.1851000114 H 0.1201610000 0 C3_0 C 0.4771961118 0.2519411886 -0.1170561625 C3 -0.3694294000 2 C7_0 C 0.7056533127 0.4600695611 -0.0487896635 C3 -0.1393062000 2 N2_0 N -0.0015536260 -0.2324674044 0.0494351837 N -0.4826460000 1 N1_0 N 0.3099613980 0.0867940317 -0.1319886247 N 0.6580224000 2 C4_0 C 0.5884921332 0.3715975628 -0.1647422208 C3 -0.0094750000 2 C6_0 C 0.8148247830 0.5746686452 -0.0965220174 C3 -0.1201610000 2 H7_0 H 0.7567025311 0.5020766298 -0.0045251329 H 0.1201610000 0 O0_0 O 0.2730990982 0.0538728655 -0.1855437345 O1 -0.3770620000 2 O1_0 O 0.2027706686 -0.0251527026 -0.0906330096 O1 -0.3770620000 2 C5_0 C 0.7569283729 0.5313524780 -0.1549255667 C3 -0.1201610000 2 H4_0 H 0.5349289876 0.3344141776 -0.2087406018 H 0.1201610000 0 H6_0 H 0.9460828393 0.7013153606 -0.0882254398 H 0.1201610000 0 H5_0 H 0.8426383403 0.6246357899 -0.1916767358 H 0.1201610000 0 H1_1 H 0.4622334614 -0.0870065079 0.2762222308 H 0.0677642000 0 C1_1 C 0.3293858390 -0.1470396058 0.3125528449 C4 -0.1639421000 3 C11_1 C 0.3679916231 -0.0349387732 0.3695727166 C3 0.0995224000 2 H2_1 H 0.1913731030 -0.1623797865 0.2961991638 H 0.0677642000 0 H3_1 H 0.3048284962 -0.2805139527 0.3195868884 H 0.0677642000 0 S0_1 S 0.2116703424 -0.1204967640 0.4385043289 S2 -0.0456008000 3 C10_1 C 0.5139290454 0.1363632265 0.3774830737 C3 -0.1193350000 2 C8_1 C 0.3401062886 0.0741152120 0.4786658578 C3 0.4517458000 2 C9_1 C 0.5010411695 0.2009925909 0.4391493411 C3 -0.4854364000 2 H8_1 H 0.6306564689 0.2158511232 0.3407836867 H 0.1201610000 0 N0_1 N 0.3003578860 0.1059167177 0.5400386997 N -0.5066723000 2 C0_1 C 0.6366310396 0.3711479884 0.4595830104 C2 0.5043514000 1 C2_1 C 0.1604846219 -0.0000737363 0.5861075499 C3 0.4659746000 2 H0_1 H 0.3934137337 0.2314447492 0.5564532025 H 0.3325750000 0 N2_1 N 0.7485273726 0.5112043623 0.4776595281 N -0.4826460000 1 C3_1 C 0.1594148675 0.0662749403 0.6481397640 C3 -0.3694294000 2 C7_1 C 0.0115095662 -0.1764356030 0.5761579000 C3 -0.1393062000 2 N1_1 N 0.2955126680 0.2447393743 0.6646374391 N 0.6580224000 2 C4_1 C 0.0229367594 -0.0433326614 0.6963669213 C3 -0.0094750000 2 C6_1 C -0.1242229284 -0.2809097141 0.6240470775 C3 -0.1201610000 2 H7_1 H -0.0031399757 -0.2349287917 0.5303770008 H 0.1201610000 0 O0_1 O 0.4334860808 0.3457168647 0.6238458257 O1 -0.3770620000 2 O1_1 O 0.2767356099 0.2978490663 0.7186987687 O1 -0.3770620000 2 C5_1 C -0.1178188652 -0.2159924747 0.6847484978 C3 -0.1201610000 2 H4_1 H 0.0352054745 0.0120659580 0.7426055593 H 0.1201610000 0 H6_1 H -0.2389135465 -0.4149380683 0.6139540035 H 0.1201610000 0 H5_1 H -0.2246649872 -0.3001373246 0.7220724588 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1036 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.7488881243 _cell_length_b 11.8581635128 _cell_length_c 16.0199695585 _cell_angle_alpha 81.5422060456 _cell_angle_beta 106.1131289678 _cell_angle_gamma 93.6926659686 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4202227849 0.0635621046 0.1701356489 S2 -0.0456008000 3 C8_0 C 0.3152263509 0.0256196604 0.0669351173 C3 0.4517458000 2 C11_0 C 0.4270690922 0.2078571407 0.1304494719 C3 0.0995224000 2 N0_0 N 0.2645516278 -0.0817194239 0.0443857566 N -0.5066723000 2 C9_0 C 0.2859440545 0.1231322484 0.0036869052 C3 -0.4854364000 2 C1_0 C 0.5145744260 0.2926665456 0.1917902593 C4 -0.1639421000 3 C10_0 C 0.3504436109 0.2259218431 0.0411168855 C3 -0.1193350000 2 C2_0 C 0.2780343192 -0.1873619973 0.0929233533 C3 0.4659746000 2 H0_0 H 0.2041845170 -0.0874851333 -0.0220216419 H 0.3325750000 0 C0_0 C 0.2028193996 0.1137085505 -0.0857790409 C2 0.5043514000 1 H1_0 H 0.4391303367 0.2877470409 0.2448370239 H 0.0677642000 0 H2_0 H 0.4966436009 0.3789740579 0.1553657977 H 0.0677642000 0 H3_0 H 0.6801369256 0.2797897020 0.2225429375 H 0.0677642000 0 H8_0 H 0.3401810908 0.3100104235 0.0024992380 H 0.1201610000 0 C3_0 C 0.2098515732 -0.2868274341 0.0501113786 C3 -0.3694294000 2 C7_0 C 0.3564552086 -0.2050769114 0.1852308361 C3 -0.1393062000 2 N2_0 N 0.1326424514 0.0982871818 -0.1588446376 N -0.4826460000 1 N1_0 N 0.1349686026 -0.2814880836 -0.0434799457 N 0.6580224000 2 C4_0 C 0.2146289280 -0.3956760882 0.0993599422 C3 -0.0094750000 2 C6_0 C 0.3603130005 -0.3129658177 0.2320676221 C3 -0.1201610000 2 H7_0 H 0.4146755878 -0.1335210810 0.2212127312 H 0.1201610000 0 O0_0 O 0.1188419322 -0.1850929535 -0.0908033544 O1 -0.3770620000 2 O1_0 O 0.0882751273 -0.3715006061 -0.0769469757 O1 -0.3770620000 2 C5_0 C 0.2872970931 -0.4092820333 0.1896696193 C3 -0.1201610000 2 H4_0 H 0.1570000693 -0.4682629576 0.0644428904 H 0.1201610000 0 H6_0 H 0.4205002101 -0.3227068152 0.3032783761 H 0.1201610000 0 H5_0 H 0.2891953333 -0.4932932626 0.2278579825 H 0.1201610000 0 O1_1 O 0.6253103187 0.0876859290 0.3781170095 O1 -0.3770620000 2 N1_1 N 0.6507354305 -0.0150265514 0.4135183863 N 0.6580224000 2 O0_1 O 0.5949254280 -0.0959300101 0.3699889480 O1 -0.3770620000 2 C3_1 C 0.7462591370 -0.0390545444 0.5060709466 C3 -0.3694294000 2 C2_1 C 0.8176420850 0.0487875120 0.5609135494 C3 0.4659746000 2 C4_1 C 0.7664371679 -0.1548511584 0.5415122112 C3 -0.0094750000 2 N0_1 N 0.7963787020 0.1617434219 0.5259867652 N -0.5066723000 2 C7_1 C 0.9059619673 0.0127867419 0.6509365109 C3 -0.1393062000 2 C5_1 C 0.8553681722 -0.1866189647 0.6298092288 C3 -0.1201610000 2 H4_1 H 0.7083034995 -0.2175978059 0.4968659633 H 0.1201610000 0 C8_1 C 0.8588102918 0.2587701833 0.5646193194 C3 0.4517458000 2 H0_1 H 0.7191011658 0.1712911981 0.4599243541 H 0.3325750000 0 C6_1 C 0.9249290272 -0.1016574807 0.6844550138 C3 -0.1201610000 2 H7_1 H 0.9580219739 0.0743877813 0.6969794018 H 0.1201610000 0 H5_1 H 0.8653595158 -0.2765240302 0.6566593004 H 0.1201610000 0 S0_1 S 1.0509894906 0.2685612121 0.6605120771 S2 -0.0456008000 3 C9_1 C 0.7801703474 0.3672303103 0.5280416736 C3 -0.4854364000 2 H6_1 H 0.9926914006 -0.1248740114 0.7546833144 H 0.1201610000 0 C11_1 C 1.0230958974 0.4142640875 0.6542660472 C3 0.0995224000 2 C0_1 C 0.6229149730 0.3871263918 0.4490539323 C2 0.5043514000 1 C10_1 C 0.8753007306 0.4543018024 0.5800552034 C3 -0.1193350000 2 C1_1 C 1.1474358853 0.4770670060 0.7263242224 C4 -0.1639421000 3 N2_1 N 0.4919989201 0.4037652837 0.3832919029 N -0.4826460000 1 H8_1 H 0.8287522611 0.5425880408 0.5635217395 H 0.1201610000 0 H1_1 H 1.0830894305 0.5615456208 0.7198202328 H 0.0677642000 0 H2_1 H 1.3089551001 0.4894501363 0.7245379528 H 0.0677642000 0 H3_1 H 1.1453943677 0.4320665014 0.7911685757 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1037 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6659686006 _cell_length_b 8.3900460858 _cell_length_c 21.4501843864 _cell_angle_alpha 89.9285243329 _cell_angle_beta 97.8411519840 _cell_angle_gamma 62.3008644417 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2064483539 0.5273295636 0.4053363584 S2 -0.0456008000 3 C8_0 C 0.1149932041 0.3738487076 0.3993090331 C3 0.4517458000 2 C11_0 C 0.0884593353 0.6293544601 0.3304174683 C3 0.0995224000 2 N0_0 N 0.1533691996 0.2378609234 0.4430735630 N -0.5066723000 2 C9_0 C -0.0049434403 0.4032028759 0.3404298869 C3 -0.4854364000 2 C1_0 C 0.1028042680 0.7890484203 0.3064036349 C4 -0.1639421000 3 C10_0 C -0.0164717397 0.5476479898 0.3018462505 C3 -0.1193350000 2 C2_0 C 0.2448577307 0.1998373527 0.5046022702 C3 0.4659746000 2 H0_0 H 0.1147924261 0.1394235457 0.4280885759 H 0.3325750000 0 C0_0 C -0.1137106795 0.3088414160 0.3239335811 C2 0.5043514000 1 H1_0 H 0.2333426623 0.7967971629 0.3310199977 H 0.0677642000 0 H2_0 H -0.0286855004 0.9159287915 0.3129692275 H 0.0677642000 0 H3_0 H 0.1143597551 0.7840070976 0.2559060389 H 0.0677642000 0 H8_0 H -0.1025171366 0.5891659005 0.2546708397 H 0.1201610000 0 C3_0 C 0.2878364810 0.0344093990 0.5381925046 C3 -0.3694294000 2 C7_0 C 0.3008340201 0.3179440996 0.5382262169 C3 -0.1393062000 2 N2_0 N -0.2090136781 0.2343728083 0.3106104765 N -0.4826460000 1 N1_0 N 0.2449326347 -0.1001341254 0.5091974403 N 0.6580224000 2 C4_0 C 0.3778430766 -0.0045389666 0.6017855838 C3 -0.0094750000 2 C6_0 C 0.3912708911 0.2756792667 0.6006198271 C3 -0.1201610000 2 H7_0 H 0.2695546138 0.4467858014 0.5157805086 H 0.1201610000 0 O0_0 O 0.1536054628 -0.0677882791 0.4529010712 O1 -0.3770620000 2 O1_0 O 0.2986819945 -0.2463236957 0.5393645515 O1 -0.3770620000 2 C5_0 C 0.4302172936 0.1143291025 0.6331684814 C3 -0.1201610000 2 H4_0 H 0.4019491261 -0.1298087850 0.6251904900 H 0.1201610000 0 H6_0 H 0.4292589786 0.3725620991 0.6245376703 H 0.1201610000 0 H5_0 H 0.4991897235 0.0840312995 0.6825471787 H 0.1201610000 0 H3_1 H 0.2781639443 0.3943470910 0.2170491081 H 0.0677642000 0 C1_1 C 0.3693363058 0.2471588114 0.2188787491 C4 -0.1639421000 3 C11_1 C 0.4692537779 0.1889734654 0.1619304833 C3 0.0995224000 2 H1_1 H 0.4821523407 0.2066008705 0.2613200937 H 0.0677642000 0 H2_1 H 0.2710131326 0.1865194860 0.2232785461 H 0.0677642000 0 S0_1 S 0.3574894706 0.3178473483 0.0908639091 S2 -0.0456008000 3 C10_1 C 0.6440410732 0.0401076502 0.1552702491 C3 -0.1193350000 2 C8_1 C 0.5447136710 0.1739649485 0.0510832383 C3 0.4517458000 2 C9_1 C 0.6891435907 0.0281606795 0.0924162601 C3 -0.4854364000 2 H8_1 H 0.7404900033 -0.0583458898 0.1940367753 H 0.1201610000 0 N0_1 N 0.5574997052 0.1917846802 -0.0114038971 N -0.5066723000 2 C0_1 C 0.8571098839 -0.1129922403 0.0721639311 C2 0.5043514000 1 C2_1 C 0.4434360861 0.3284580783 -0.0572531724 C3 0.4659746000 2 H0_1 H 0.6756618370 0.0877782114 -0.0285598504 H 0.3325750000 0 N2_1 N 0.9933955135 -0.2298007466 0.0536134438 N -0.4826460000 1 C3_1 C 0.4892875459 0.3118284951 -0.1204000124 C3 -0.3694294000 2 C7_1 C 0.2777653188 0.4900458648 -0.0458937330 C3 -0.1393062000 2 N1_1 N 0.6495670776 0.1536969075 -0.1390571664 N 0.6580224000 2 C4_1 C 0.3757307002 0.4530472551 -0.1674714401 C3 -0.0094750000 2 C6_1 C 0.1667193578 0.6261500793 -0.0930943529 C3 -0.1201610000 2 H7_1 H 0.2336805758 0.5132780550 0.0006714237 H 0.1201610000 0 O0_1 O 0.7599856581 0.0245056004 -0.0982531155 O1 -0.3770620000 2 O1_1 O 0.6766186055 0.1447067828 -0.1953848692 O1 -0.3770620000 2 C5_1 C 0.2151521389 0.6092291179 -0.1544148832 C3 -0.1201610000 2 H4_1 H 0.4207578077 0.4353965691 -0.2139770283 H 0.1201610000 0 H6_1 H 0.0410276437 0.7488524764 -0.0820256298 H 0.1201610000 0 H5_1 H 0.1303846573 0.7192872303 -0.1907452097 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1038 _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 8.4448555035 _cell_length_b 13.0671196419 _cell_length_c 11.2868264914 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.7004244945 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0177885243 0.1138118895 0.2572643587 S2 -0.0456008000 3 C8_0 C -0.1850942415 0.1497721682 0.2394142607 C3 0.4517458000 2 C11_0 C 0.0656050084 0.1109333317 0.4179949108 C3 0.0995224000 2 N0_0 N -0.3090456593 0.1604794308 0.1307622226 N -0.5066723000 2 C9_0 C -0.2122484281 0.1601672915 0.3556927066 C3 -0.4854364000 2 C1_0 C 0.2342125964 0.0832076413 0.4961708111 C4 -0.1639421000 3 C10_0 C -0.0692689389 0.1368829931 0.4553638719 C3 -0.1193350000 2 C2_0 C -0.3064504041 0.1637983128 0.0098439803 C3 0.4659746000 2 H0_0 H -0.4288926235 0.1648147416 0.1371956876 H 0.3325750000 0 C0_0 C -0.3670000025 0.1882393189 0.3691871620 C2 0.5043514000 1 H1_0 H 0.3284994199 0.1359142306 0.4817831343 H 0.0677642000 0 H2_0 H 0.2682386901 0.0052026019 0.4764021570 H 0.0677642000 0 H3_0 H 0.2355016233 0.0850079399 0.5936205225 H 0.0677642000 0 H8_0 H -0.0672362214 0.1406887685 0.5519554729 H 0.1201610000 0 C3_0 C -0.4582140905 0.1640033029 -0.0885864457 C3 -0.3694294000 2 C7_0 C -0.1584622986 0.1679185236 -0.0245802645 C3 -0.1393062000 2 N2_0 N -0.4979713118 0.2100103191 0.3773922630 N -0.4826460000 1 N1_0 N -0.6178889765 0.1617810582 -0.0673196959 N 0.6580224000 2 C4_0 C -0.4563139123 0.1667208967 -0.2125825158 C3 -0.0094750000 2 C6_0 C -0.1596352639 0.1708809842 -0.1474747252 C3 -0.1201610000 2 H7_0 H -0.0399622732 0.1711757129 0.0462658055 H 0.1201610000 0 O0_0 O -0.6275686242 0.1641444348 0.0426177462 O1 -0.3770620000 2 O1_0 O -0.7446381367 0.1581952372 -0.1576379122 O1 -0.3770620000 2 C5_0 C -0.3092005317 0.1695762147 -0.2427803785 C3 -0.1201610000 2 H4_0 H -0.5744272675 0.1677769449 -0.2835010280 H 0.1201610000 0 H6_0 H -0.0415482335 0.1752318843 -0.1684364848 H 0.1201610000 0 H5_0 H -0.3102638259 0.1741037152 -0.3392069024 H 0.1201610000 0 H2_1 H 0.3657925256 0.0314759129 0.2517043476 H 0.0677642000 0 C1_1 C 0.3974185188 -0.0489666492 0.2408906331 C4 -0.1639421000 3 C11_1 C 0.5641325215 -0.0750345589 0.3235483983 C3 0.0995224000 2 H1_1 H 0.3976237665 -0.0599566127 0.1445927620 H 0.0677642000 0 H3_1 H 0.3010553153 -0.0972844853 0.2601237408 H 0.0677642000 0 S0_1 S 0.6057246285 -0.0689119769 0.4832917661 S2 -0.0456008000 3 C10_1 C 0.7010465561 -0.1056414984 0.2914348563 C3 -0.1193350000 2 C8_1 C 0.8092433877 -0.1057333173 0.5086829512 C3 0.4517458000 2 C9_1 C 0.8418692632 -0.1231875456 0.3952883731 C3 -0.4854364000 2 H8_1 H 0.7023263887 -0.1158732426 0.1961184310 H 0.1201610000 0 N0_1 N 0.9290483040 -0.1078854229 0.6205718984 N -0.5066723000 2 C0_1 C 1.0002112512 -0.1476471018 0.3865027876 C2 0.5043514000 1 C2_1 C 0.9162456910 -0.1036721798 0.7389550030 C3 0.4659746000 2 H0_1 H 1.0510341896 -0.1077646236 0.6192636846 H 0.3325750000 0 N2_1 N 1.1338148228 -0.1660079263 0.3811634655 N -0.4826460000 1 C3_1 C 1.0605780802 -0.0908992463 0.8423781791 C3 -0.3694294000 2 C7_1 C 0.7633174483 -0.1130000376 0.7655320612 C3 -0.1393062000 2 N1_1 N 1.2245421837 -0.0853709033 0.8293862315 N 0.6580224000 2 C4_1 C 1.0462539275 -0.0849228611 0.9632094531 C3 -0.0094750000 2 C6_1 C 0.7521356760 -0.1072711374 0.8852602757 C3 -0.1201610000 2 H7_1 H 0.6520464368 -0.1303114073 0.6914662368 H 0.1201610000 0 O0_1 O 1.3451596678 -0.0755508978 0.9235394082 O1 -0.3770620000 2 O1_1 O 1.2444074240 -0.0914985458 0.7226161357 O1 -0.3770620000 2 C5_1 C 0.8941898434 -0.0922145980 0.9852528550 C3 -0.1201610000 2 H4_1 H 1.1586707528 -0.0746128154 1.0383543772 H 0.1201610000 0 H6_1 H 0.6306732984 -0.1148281287 0.9001954744 H 0.1201610000 0 H5_1 H 0.8866391525 -0.0872707282 1.0797562525 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1039 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.5081992288 _cell_length_b 29.2946591813 _cell_length_c 7.1896404177 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.8726535456 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5958555508 0.7877034709 -0.3096367694 S2 -0.0456008000 3 C8_0 C -0.6381554599 0.8292401723 -0.4692996033 C3 0.4517458000 2 C11_0 C -0.4495441516 0.8022517857 -0.3193229082 C3 0.0995224000 2 N0_0 N -0.7494773418 0.8413864487 -0.5201063800 N -0.5066723000 2 C9_0 C -0.5401307476 0.8529923851 -0.5290174110 C3 -0.4854364000 2 C1_0 C -0.3612786717 0.7769732721 -0.2025580419 C4 -0.1639421000 3 C10_0 C -0.4340207345 0.8373989000 -0.4413618242 C3 -0.1193350000 2 C2_0 C -0.8531254951 0.8193653998 -0.4971770568 C3 0.4659746000 2 H0_0 H -0.7609561789 0.8723242643 -0.5873247998 H 0.3325750000 0 C0_0 C -0.5491813153 0.8887751399 -0.6592794744 C2 0.5043514000 1 H1_0 H -0.2737976971 0.7890361516 -0.2336722300 H 0.0677642000 0 H2_0 H -0.3643930771 0.7399066384 -0.2269637621 H 0.0677642000 0 H3_0 H -0.3734052557 0.7827989451 -0.0535004607 H 0.0677642000 0 H8_0 H -0.3497150522 0.8519367632 -0.4714661654 H 0.1201610000 0 C3_0 C -0.9614198165 0.8422685194 -0.5354752408 C3 -0.3694294000 2 C7_0 C -0.8589956020 0.7736739765 -0.4370263254 C3 -0.1393062000 2 N2_0 N -0.5589359973 0.9186500384 -0.7671343202 N -0.4826460000 1 N1_0 N -0.9678702893 0.8883655675 -0.6019992173 N 0.6580224000 2 C4_0 C -1.0678256676 0.8196869482 -0.5117269539 C3 -0.0094750000 2 C6_0 C -0.9644052166 0.7520491016 -0.4158618783 C3 -0.1201610000 2 H7_0 H -0.7801225522 0.7536680687 -0.4153546971 H 0.1201610000 0 O0_0 O -0.8758217941 0.9081452678 -0.6509193879 O1 -0.3770620000 2 O1_0 O -1.0639088934 0.9081758780 -0.6110608004 O1 -0.3770620000 2 C5_0 C -1.0698953170 0.7748796716 -0.4525864639 C3 -0.1201610000 2 H4_0 H -1.1471384325 0.8382962903 -0.5475373490 H 0.1201610000 0 H6_0 H -0.9647635114 0.7163292413 -0.3749296309 H 0.1201610000 0 H5_0 H -1.1517037986 0.7567395839 -0.4391456244 H 0.1201610000 0 C0_1 C -0.7851123895 0.8670442040 -0.0414385528 C2 0.5043514000 1 N2_1 N -0.7788710022 0.8323936379 0.0394959063 N -0.4826460000 1 C9_1 C -0.7936599272 0.9085732128 -0.1395633549 C3 -0.4854364000 2 C8_1 C -0.8998467960 0.9312891748 -0.1731236555 C3 0.4517458000 2 C10_1 C -0.6971266149 0.9323798769 -0.2126646932 C3 -0.1193350000 2 S0_1 S -0.8766497882 0.9810848991 -0.2943342004 S2 -0.0456008000 3 N0_1 N -1.0043699495 0.9141508220 -0.1183134148 N -0.5066723000 2 C11_1 C -0.7279272196 0.9722936227 -0.3003599122 C3 0.0995224000 2 H8_1 H -0.6081347576 0.9202098168 -0.1959181833 H 0.1201610000 0 C2_1 C -1.1128815198 0.9332060350 -0.1145732767 C3 0.4659746000 2 H0_1 H -1.0037811786 0.8815199867 -0.0626715318 H 0.3325750000 0 C1_1 C -0.6524269607 1.0070127233 -0.3886073905 C4 -0.1639421000 3 C3_1 C -1.2075089637 0.9084835088 -0.0365298135 C3 -0.3694294000 2 C7_1 C -1.1379775006 0.9777095616 -0.1807296692 C3 -0.1393062000 2 H1_1 H -0.5853994192 1.0196878068 -0.2893842707 H 0.0677642000 0 H2_1 H -0.7027725016 1.0366179446 -0.4385790804 H 0.0677642000 0 H3_1 H -0.6083892462 0.9923673555 -0.5079788446 H 0.0677642000 0 N1_1 N -1.1928983228 0.8645953822 0.0483185515 N 0.6580224000 2 C4_1 C -1.3199099993 0.9273116117 -0.0347163502 C3 -0.0094750000 2 C6_1 C -1.2485649706 0.9958935789 -0.1739072720 C3 -0.1201610000 2 H7_1 H -1.0699391106 0.9989929340 -0.2363426218 H 0.1201610000 0 O0_1 O -1.0969487593 0.8437251128 0.0333364455 O1 -0.3770620000 2 O1_1 O -1.2742045492 0.8474608557 0.1355557940 O1 -0.3770620000 2 C5_1 C -1.3410112266 0.9705344021 -0.1038813691 C3 -0.1201610000 2 H4_1 H -1.3885601388 0.9071782505 0.0256130682 H 0.1201610000 0 H6_1 H -1.2635497418 1.0305865095 -0.2231769313 H 0.1201610000 0 H5_1 H -1.4277301956 0.9852995014 -0.1013939054 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1040 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.9432221386 _cell_length_b 8.4846021883 _cell_length_c 23.5935781094 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.7745683269 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.8183416906 0.2195250138 0.9854201585 S2 -0.0456008000 3 C8_0 C -1.8519452457 0.3854048920 0.9538560142 C3 0.4517458000 2 C11_0 C -1.7729169940 0.3298819473 1.0330758396 C3 0.0995224000 2 N0_0 N -1.8966412249 0.3917173771 0.9103730367 N -0.5066723000 2 C9_0 C -1.8268407242 0.5218835950 0.9794483745 C3 -0.4854364000 2 C1_0 C -1.7285916058 0.2530638563 1.0754577175 C4 -0.1639421000 3 C10_0 C -1.7833901917 0.4875027262 1.0246814553 C3 -0.1193350000 2 C2_0 C -1.9445490062 0.2789455734 0.8869776793 C3 0.4659746000 2 H0_0 H -1.9051579687 0.5031461647 0.8945983110 H 0.3325750000 0 C0_0 C -1.8452252075 0.6752376070 0.9626727694 C2 0.5043514000 1 H1_0 H -1.7774678970 0.1483564716 1.0984317203 H 0.0677642000 0 H2_0 H -1.7334578795 0.3365166625 1.1119178777 H 0.0677642000 0 H3_0 H -1.6394854126 0.2172267032 1.0505451331 H 0.0677642000 0 H8_0 H -1.7628855718 0.5782887554 1.0508639724 H 0.1201610000 0 C3_0 C -2.0021518689 0.3253292728 0.8490163407 C3 -0.3694294000 2 C7_0 C -1.9414266338 0.1164421571 0.8985944213 C3 -0.1393062000 2 N2_0 N -1.8612770150 0.8025032408 0.9488670759 N -0.4826460000 1 N1_0 N -2.0155551789 0.4874884752 0.8359095527 N 0.6580224000 2 C4_0 C -2.0509438980 0.2120457004 0.8239976596 C3 -0.0094750000 2 C6_0 C -1.9893715943 0.0067461766 0.8731851398 C3 -0.1201610000 2 H7_0 H -1.8992756563 0.0722438291 0.9268618915 H 0.1201610000 0 O0_0 O -1.9615937927 0.5934802014 0.8502812178 O1 -0.3770620000 2 O1_0 O -2.0810591064 0.5211450673 0.8110801494 O1 -0.3770620000 2 C5_0 C -2.0444390488 0.0535372808 0.8355491815 C3 -0.1201610000 2 H4_0 H -2.0917317041 0.2523505952 0.7944933348 H 0.1201610000 0 H6_0 H -1.9818008192 -0.1178311774 0.8820568785 H 0.1201610000 0 H5_0 H -2.0796496316 -0.0333080018 0.8144510894 H 0.1201610000 0 H2_1 H -1.5977013961 -0.0318908978 1.0161110426 H 0.0677642000 0 C1_1 C -1.6368206805 -0.1460047376 1.0346987325 C4 -0.1639421000 3 C11_1 C -1.5766290792 -0.2300725422 1.0679119236 C3 0.0995224000 2 H1_1 H -1.6345142201 -0.2159461436 0.9950974014 H 0.0677642000 0 H3_1 H -1.7260973337 -0.1228704626 1.0656106658 H 0.0677642000 0 S0_1 S -1.5220037131 -0.1267459773 1.1131635825 S2 -0.0456008000 3 C10_1 C -1.5573208144 -0.3881489583 1.0696341267 C3 -0.1193350000 2 C8_1 C -1.4712730923 -0.2955289269 1.1340604334 C3 0.4517458000 2 C9_1 C -1.4983498239 -0.4280678876 1.1071707196 C3 -0.4854364000 2 H8_1 H -1.5834433907 -0.4755909881 1.0445296011 H 0.1201610000 0 N0_1 N -1.4157262828 -0.3060931456 1.1722674367 N -0.5066723000 2 C0_1 C -1.4716974476 -0.5834557612 1.1173208265 C2 0.5043514000 1 C2_1 C -1.3693014244 -0.1936697549 1.1966355881 C3 0.4659746000 2 H0_1 H -1.4011466377 -0.4184974477 1.1847287767 H 0.3325750000 0 N2_1 N -1.4511287746 -0.7132670781 1.1261966626 N -0.4826460000 1 C3_1 C -1.3104907333 -0.2401475142 1.2339668308 C3 -0.3694294000 2 C7_1 C -1.3743054230 -0.0307326074 1.1860984939 C3 -0.1393062000 2 N1_1 N -1.2952279666 -0.4021193855 1.2465755231 N 0.6580224000 2 C4_1 C -1.2621917763 -0.1267138465 1.2590608699 C3 -0.0094750000 2 C6_1 C -1.3264643058 0.0792111027 1.2115314382 C3 -0.1201610000 2 H7_1 H -1.4148238354 0.0131980592 1.1569797096 H 0.1201610000 0 O0_1 O -1.3376981209 -0.5098691951 1.2254109441 O1 -0.3770620000 2 O1_1 O -1.2403103689 -0.4346680133 1.2777612877 O1 -0.3770620000 2 C5_1 C -1.2706299421 0.0319695622 1.2486452151 C3 -0.1201610000 2 H4_1 H -1.2162590046 -0.1677488517 1.2857606211 H 0.1201610000 0 H6_1 H -1.3319322504 0.2037479599 1.2018540506 H 0.1201610000 0 H5_1 H -1.2326663084 0.1187890947 1.2682427299 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1041 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8842082474 _cell_length_b 26.8840500485 _cell_length_c 22.7677851559 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.6665866111 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0802000163 0.2460948080 0.0387256090 S2 -0.0456008000 3 C8_0 C -0.2063288515 0.1964387271 -0.0039278367 C3 0.4517458000 2 C11_0 C -0.2376249923 0.2192001429 0.1031995288 C3 0.0995224000 2 N0_0 N -0.1434479354 0.1904224111 -0.0629362407 N -0.5066723000 2 C9_0 C -0.3714837062 0.1605517116 0.0315288390 C3 -0.4854364000 2 C1_0 C -0.1942513909 0.2451065081 0.1604277646 C4 -0.1639421000 3 C10_0 C -0.3848387916 0.1740652817 0.0922356430 C3 -0.1193350000 2 C2_0 C 0.0163664674 0.2210613148 -0.1033292741 C3 0.4659746000 2 H0_0 H -0.2016716507 0.1561212224 -0.0809708841 H 0.3325750000 0 C0_0 C -0.5119281722 0.1164820486 0.0085008098 C2 0.5043514000 1 H1_0 H 0.0787476740 0.2510089482 0.1698124776 H 0.0677642000 0 H2_0 H -0.3024788156 0.2219491668 0.1958701741 H 0.0677642000 0 H3_0 H -0.3202550376 0.2817864477 0.1618687556 H 0.0677642000 0 H8_0 H -0.5042319391 0.1510856816 0.1263333115 H 0.1201610000 0 C3_0 C 0.1026880671 0.2032605999 -0.1611127908 C3 -0.3694294000 2 C7_0 C 0.1036140471 0.2709184951 -0.0910015791 C3 -0.1393062000 2 N2_0 N -0.6346980982 0.0806181558 -0.0113956445 N -0.4826460000 1 N1_0 N 0.0076467927 0.1547404875 -0.1813860387 N 0.6580224000 2 C4_0 C 0.2801514169 0.2338584635 -0.2017075208 C3 -0.0094750000 2 C6_0 C 0.2738232275 0.3006169622 -0.1319132364 C3 -0.1201610000 2 H7_0 H 0.0264319167 0.2875282967 -0.0492361585 H 0.1201610000 0 O0_0 O -0.1677724440 0.1265775350 -0.1474882435 O1 -0.3770620000 2 O1_0 O 0.0943660927 0.1414456181 -0.2320208441 O1 -0.3770620000 2 C5_0 C 0.3674226526 0.2820437725 -0.1876028648 C3 -0.1201610000 2 H4_0 H 0.3429978047 0.2178703632 -0.2444628244 H 0.1201610000 0 H6_0 H 0.3338122084 0.3388629581 -0.1201471150 H 0.1201610000 0 H5_0 H 0.5021837836 0.3059401127 -0.2190410621 H 0.1201610000 0 H3_1 H -0.2454451557 0.3508040867 0.0749563940 H 0.0677642000 0 C1_1 C -0.0367183540 0.3775680465 0.0827126784 C4 -0.1639421000 3 C11_1 C -0.1754396357 0.4264141438 0.1034994603 C3 0.0995224000 2 H1_1 H 0.1368982274 0.3609608647 0.1147338338 H 0.0677642000 0 H2_1 H 0.1056712919 0.3825129921 0.0409032033 H 0.0677642000 0 S0_1 S -0.3048053452 0.4346927460 0.1764821355 S2 -0.0456008000 3 C10_1 C -0.2304231367 0.4686732565 0.0716903174 C3 -0.1193350000 2 C8_1 C -0.4380389192 0.4951218731 0.1647092488 C3 0.4517458000 2 C9_1 C -0.3781734036 0.5083212608 0.1055682575 C3 -0.4854364000 2 H8_1 H -0.1716569123 0.4712966389 0.0248813328 H 0.1201610000 0 N0_1 N -0.5849205208 0.5267609813 0.2052209862 N -0.5066723000 2 C0_1 C -0.4661062360 0.5550228385 0.0821387889 C2 0.5043514000 1 C2_1 C -0.6662492111 0.5213123456 0.2639501955 C3 0.4659746000 2 H0_1 H -0.6648376574 0.5612092985 0.1899742136 H 0.3325750000 0 N2_1 N -0.5426839214 0.5934720627 0.0619245115 N -0.4826460000 1 C3_1 C -0.8476840766 0.5603459356 0.2947976636 C3 -0.3694294000 2 C7_1 C -0.5790002799 0.4789701581 0.2970528902 C3 -0.1393062000 2 N1_1 N -0.9623009485 0.6044526312 0.2661067277 N 0.6580224000 2 C4_1 C -0.9259820945 0.5561520183 0.3552944119 C3 -0.0094750000 2 C6_1 C -0.6591371344 0.4758079481 0.3565198289 C3 -0.1201610000 2 H7_1 H -0.4387877910 0.4482142473 0.2767780001 H 0.1201610000 0 O0_1 O -1.1427175851 0.6352627899 0.2941084464 O1 -0.3770620000 2 O1_1 O -0.8811110710 0.6118159481 0.2124396640 O1 -0.3770620000 2 C5_1 C -0.8323771360 0.5144492677 0.3863464357 C3 -0.1201610000 2 H4_1 H -1.0630507557 0.5866532888 0.3766281580 H 0.1201610000 0 H6_1 H -0.5825681243 0.4428749846 0.3806908068 H 0.1201610000 0 H5_1 H -0.8913770121 0.5114143888 0.4331890540 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 8.1285785682 _cell_length_b 8.7496657143 _cell_length_c 20.8547567427 _cell_angle_alpha 93.6340061687 _cell_angle_beta 79.3755014625 _cell_angle_gamma 123.5072781316 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3255379009 0.7433037581 0.4650365191 S2 -0.0456008000 3 C8_0 C 0.2968750635 0.5353441894 0.4459624897 C3 0.4517458000 2 C11_0 C 0.4092350595 0.8248773286 0.3840131055 C3 0.0995224000 2 N0_0 N 0.2409293709 0.3953825504 0.4888607146 N -0.5066723000 2 C9_0 C 0.3476154921 0.5301514255 0.3781141240 C3 -0.4854364000 2 C1_0 C 0.4679153246 1.0122819940 0.3657823790 C4 -0.1639421000 3 C10_0 C 0.4121536342 0.6961265830 0.3441364282 C3 -0.1193350000 2 C2_0 C 0.1778390898 0.3698465067 0.5551526942 C3 0.4659746000 2 H0_0 H 0.2468020798 0.2861920917 0.4693797039 H 0.3325750000 0 C0_0 C 0.3356812478 0.3787263351 0.3460194436 C2 0.5043514000 1 H1_0 H 0.4855380221 1.0274878015 0.3127356464 H 0.0677642000 0 H2_0 H 0.6107210990 1.1173167758 0.3806739819 H 0.0677642000 0 H3_0 H 0.3553870688 1.0404656384 0.3885614223 H 0.0677642000 0 H8_0 H 0.4594359450 0.7182233956 0.2914494155 H 0.1201610000 0 C3_0 C 0.1381006823 0.2112867692 0.5886998969 C3 -0.3694294000 2 C7_0 C 0.1465234914 0.4931016808 0.5939655610 C3 -0.1393062000 2 N2_0 N 0.3268606667 0.2560059059 0.3170142278 N -0.4826460000 1 N1_0 N 0.1610398817 0.0736510699 0.5557550439 N 0.6580224000 2 C4_0 C 0.0724333700 0.1834037645 0.6566660163 C3 -0.0094750000 2 C6_0 C 0.0821335377 0.4626389308 0.6608787533 C3 -0.1201610000 2 H7_0 H 0.1678829909 0.6124716171 0.5710532001 H 0.1201610000 0 O0_0 O 0.1238956330 -0.0609999827 0.5875535282 O1 -0.3770620000 2 O1_0 O 0.2191293123 0.0913366977 0.4942219449 O1 -0.3770620000 2 C5_0 C 0.0448337912 0.3073849341 0.6930509537 C3 -0.1201610000 2 H4_0 H 0.0412203957 0.0590975623 0.6789274905 H 0.1201610000 0 H6_0 H 0.0583164915 0.5606681238 0.6887124473 H 0.1201610000 0 H5_0 H -0.0081571639 0.2842344836 0.7456009352 H 0.1201610000 0 H1_1 H 0.8762609078 1.0823590899 0.2608047334 H 0.0677642000 0 C1_1 C 0.8549156353 1.1009582551 0.2121059933 C4 -0.1639421000 3 C11_1 C 1.0223366957 1.1196778688 0.1618584530 C3 0.0995224000 2 H2_1 H 0.8485661991 1.2230958056 0.2113848182 H 0.0677642000 0 H3_1 H 0.7084704765 0.9830637052 0.2037913036 H 0.0677642000 0 S0_1 S 1.0522587741 1.1851927196 0.0813048187 S2 -0.0456008000 3 C10_1 C 1.1697123039 1.0947467582 0.1694870740 C3 -0.1193350000 2 C8_1 C 1.2672556686 1.1844051637 0.0576211851 C3 0.4517458000 2 C9_1 C 1.3094881387 1.1291457664 0.1107294118 C3 -0.4854364000 2 H8_1 H 1.1856303873 1.0605366799 0.2162364331 H 0.1201610000 0 N0_1 N 1.3880820630 1.2357344231 -0.0027480743 N -0.5066723000 2 C0_1 C 1.4768082920 1.1170694771 0.1065582988 C2 0.5043514000 1 C2_1 C 1.3778239188 1.3003708462 -0.0589741180 C3 0.4659746000 2 H0_1 H 1.5171961767 1.2356258801 -0.0076306827 H 0.3325750000 0 N2_1 N 1.6159351208 1.1067551856 0.1028046316 N -0.4826460000 1 C3_1 C 1.5357183182 1.3588591882 -0.1147312360 C3 -0.3694294000 2 C7_1 C 1.2165460622 1.3140617633 -0.0659958317 C3 -0.1393062000 2 N1_1 N 1.7077911151 1.3517776884 -0.1152040869 N 0.6580224000 2 C4_1 C 1.5296846154 1.4305259355 -0.1720895340 C3 -0.0094750000 2 C6_1 C 1.2126039223 1.3830561289 -0.1231756204 C3 -0.1201610000 2 H7_1 H 1.0900616876 1.2687070337 -0.0261777214 H 0.1201610000 0 O0_1 O 1.8330431447 1.3947231137 -0.1669573288 O1 -0.3770620000 2 O1_1 O 1.7315195203 1.3039607792 -0.0634594588 O1 -0.3770620000 2 C5_1 C 1.3706120564 1.4434475648 -0.1767435489 C3 -0.1201610000 2 H4_1 H 1.6575797142 1.4797391686 -0.2116167632 H 0.1201610000 0 H6_1 H 1.0846566616 1.3906544159 -0.1258832573 H 0.1201610000 0 H5_1 H 1.3704666224 1.5030500365 -0.2209767757 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1043 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.7638017442 _cell_length_b 3.8758095396 _cell_length_c 77.6596649110 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.9924442080 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6397278685 0.8448256745 -0.0443156163 S2 -0.0456008000 3 C8_0 C 0.7450263507 0.8126911091 -0.0489655727 C3 0.4517458000 2 C11_0 C 0.6592886214 0.6616122602 -0.0239414886 C3 0.0995224000 2 N0_0 N 0.7812689706 0.9224917216 -0.0635523469 N -0.5066723000 2 C9_0 C 0.7932516963 0.6593042403 -0.0351360792 C3 -0.4854364000 2 C1_0 C 0.5896606334 0.6042067464 -0.0122154548 C4 -0.1639421000 3 C10_0 C 0.7433324146 0.5772176195 -0.0210713274 C3 -0.1193350000 2 C2_0 C 0.7480628915 1.0774804525 -0.0783820127 C3 0.4659746000 2 H0_0 H 0.8468243139 0.8967522160 -0.0636423408 H 0.3325750000 0 C0_0 C 0.8806708946 0.5904590467 -0.0355394065 C2 0.5043514000 1 H1_0 H 0.5386746098 0.4446583954 -0.0184249042 H 0.0677642000 0 H2_0 H 0.5604325834 0.8472852206 -0.0084186914 H 0.0677642000 0 H3_0 H 0.6155605392 0.4732061968 -0.0004638991 H 0.0677642000 0 H8_0 H 0.7697396220 0.4582783775 -0.0092054818 H 0.1201610000 0 C3_0 C 0.8036799134 1.1899161366 -0.0911360000 C3 -0.3694294000 2 C7_0 C 0.6601643817 1.1364962252 -0.0820230142 C3 -0.1393062000 2 N2_0 N 0.9532874372 0.5313993404 -0.0361327820 N -0.4826460000 1 N1_0 N 0.8946488562 1.1565144466 -0.0889062849 N 0.6580224000 2 C4_0 C 0.7707642274 1.3409907932 -0.1066379227 C3 -0.0094750000 2 C6_0 C 0.6291962225 1.2878190443 -0.0973372241 C3 -0.1201610000 2 H7_0 H 0.6147399327 1.0575339758 -0.0728738090 H 0.1201610000 0 O0_0 O 0.9275103629 0.9892061216 -0.0761112199 O1 -0.3770620000 2 O1_0 O 0.9394806480 1.2922888994 -0.0996420723 O1 -0.3770620000 2 C5_0 C 0.6842866811 1.3877030972 -0.1099029863 C3 -0.1201610000 2 H4_0 H 0.8157505876 1.4148807343 -0.1159739578 H 0.1201610000 0 H6_0 H 0.5609071335 1.3283522272 -0.0994581621 H 0.1201610000 0 H5_0 H 0.6593641193 1.5016492836 -0.1220445672 H 0.1201610000 0 H3_1 H 0.5024277831 0.5712511135 -0.1297957760 H 0.0677642000 0 C1_1 C 0.4673446348 0.3510055264 -0.1357220096 C4 -0.1639421000 3 C11_1 C 0.3992064334 0.4694657713 -0.1486483991 C3 0.0995224000 2 H1_1 H 0.5135719661 0.1856184176 -0.1417127629 H 0.0677642000 0 H2_1 H 0.4393728860 0.2073581184 -0.1253471932 H 0.0677642000 0 S0_1 S 0.4252573394 0.6404564651 -0.1683002713 S2 -0.0456008000 3 C10_1 C 0.3130495718 0.4725113843 -0.1474101466 C3 -0.1193350000 2 C8_1 C 0.3205013523 0.7266518366 -0.1748014629 C3 0.4517458000 2 C9_1 C 0.2669024938 0.6174153401 -0.1621442367 C3 -0.4854364000 2 H8_1 H 0.2822335001 0.3755462235 -0.1362827450 H 0.1201610000 0 N0_1 N 0.2899949508 0.8752889754 -0.1899893821 N -0.5066723000 2 C0_1 C 0.1779329551 0.6550046753 -0.1639587049 C2 0.5043514000 1 C2_1 C 0.3299000804 1.0110545645 -0.2036166036 C3 0.4659746000 2 H0_1 H 0.2244169237 0.9019810854 -0.1918915944 H 0.3325750000 0 N2_1 N 0.1039920594 0.6905458177 -0.1656231254 N -0.4826460000 1 C3_1 C 0.2800931227 1.1563699842 -0.2180174676 C3 -0.3694294000 2 C7_1 C 0.4190960246 1.0183437439 -0.2044237503 C3 -0.1393062000 2 N1_1 N 0.1888894773 1.1744651442 -0.2187606801 N 0.6580224000 2 C4_1 C 0.3195381630 1.2939271728 -0.2321838761 C3 -0.0094750000 2 C6_1 C 0.4565342106 1.1542897970 -0.2185477571 C3 -0.1201610000 2 H7_1 H 0.4604409036 0.9158289548 -0.1938556782 H 0.1201610000 0 O0_1 O 0.1495894260 1.0545778317 -0.2063521796 O1 -0.3770620000 2 O1_1 O 0.1497887195 1.3089963910 -0.2315629730 O1 -0.3770620000 2 C5_1 C 0.4068663105 1.2924069699 -0.2325897094 C3 -0.1201610000 2 H4_1 H 0.2792295178 1.4035327230 -0.2427091537 H 0.1201610000 0 H6_1 H 0.5256118735 1.1530398696 -0.2185747046 H 0.1201610000 0 H5_1 H 0.4359207643 1.4018100518 -0.2436597278 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1044 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.4991015866 _cell_length_b 12.7946356841 _cell_length_c 17.2116103730 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.3749182976 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5073280736 0.1965343991 -0.9045672087 S2 -0.0456008000 3 C8_0 C -0.4582342208 0.2939084530 -0.8337083909 C3 0.4517458000 2 C11_0 C -0.4286972917 0.0994457903 -0.8412668559 C3 0.0995224000 2 N0_0 N -0.4804365988 0.3990898479 -0.8439576708 N -0.5066723000 2 C9_0 C -0.3825106572 0.2509664914 -0.7633034698 C3 -0.4854364000 2 C1_0 C -0.4351638466 -0.0108532361 -0.8703067189 C4 -0.1639421000 3 C10_0 C -0.3663249571 0.1406323330 -0.7688997332 C3 -0.1193350000 2 C2_0 C -0.5585085537 0.4534917198 -0.9045209172 C3 0.4659746000 2 H0_0 H -0.4231099326 0.4489942329 -0.8039706131 H 0.3325750000 0 C0_0 C -0.3296250153 0.3136214187 -0.6958281267 C2 0.5043514000 1 H1_0 H -0.3926669470 -0.0200490902 -0.9201815629 H 0.0677642000 0 H2_0 H -0.5286068600 -0.0390831799 -0.8908666275 H 0.0677642000 0 H3_0 H -0.3875047627 -0.0621529421 -0.8211431505 H 0.0677642000 0 H8_0 H -0.3076257731 0.0956213008 -0.7204002410 H 0.1201610000 0 C3_0 C -0.5470080911 0.5644750434 -0.9106698871 C3 -0.3694294000 2 C7_0 C -0.6521223552 0.4050317551 -0.9635851774 C3 -0.1393062000 2 N2_0 N -0.2882932535 0.3689989897 -0.6413004907 N -0.4826460000 1 N1_0 N -0.4527649219 0.6231910589 -0.8568334786 N 0.6580224000 2 C4_0 C -0.6259080285 0.6210257820 -0.9726619957 C3 -0.0094750000 2 C6_0 C -0.7277265603 0.4621038524 -1.0249025689 C3 -0.1201610000 2 H7_0 H -0.6666200051 0.3213434183 -0.9602821397 H 0.1201610000 0 O0_0 O -0.3852378905 0.5783397087 -0.7957411257 O1 -0.3770620000 2 O1_0 O -0.4391723301 0.7169710925 -0.8717398436 O1 -0.3770620000 2 C5_0 C -0.7153011234 0.5708551233 -1.0300231808 C3 -0.1201610000 2 H4_0 H -0.6125631460 0.7050596149 -0.9738719988 H 0.1201610000 0 H6_0 H -0.7983373956 0.4219447012 -1.0697738854 H 0.1201610000 0 H5_0 H -0.7757607930 0.6139391877 -1.0788219311 H 0.1201610000 0 S0_1 S -0.8349624079 0.1631597261 -0.9082450528 S2 -0.0456008000 3 C8_1 C -0.9273979558 0.2015241372 -1.0002897195 C3 0.4517458000 2 C11_1 C -0.8570583479 0.2793827643 -0.8614905206 C3 0.0995224000 2 N0_1 N -0.9535535408 0.1472219233 -1.0713231454 N -0.5066723000 2 C9_1 C -0.9738311252 0.3018423318 -0.9938118438 C3 -0.4854364000 2 C1_1 C -0.7963313059 0.2970603750 -0.7746623770 C4 -0.1639421000 3 C10_1 C -0.9327668696 0.3445336433 -0.9146165049 C3 -0.1193350000 2 C2_1 C -0.9230617688 0.0488449578 -1.0905130237 C3 0.4659746000 2 H0_1 H -1.0083902002 0.1844497794 -1.1212957670 H 0.3325750000 0 C0_1 C -1.0507928053 0.3530325723 -1.0602005652 C2 0.5043514000 1 H1_1 H -0.6988417763 0.2825678609 -0.7601161330 H 0.0677642000 0 H2_1 H -0.8316004879 0.2451992384 -0.7352642357 H 0.0677642000 0 H3_1 H -0.8111189906 0.3783292460 -0.7592220497 H 0.0677642000 0 H8_1 H -0.9575466076 0.4218607451 -0.8982165071 H 0.1201610000 0 C3_1 C -0.9668942413 0.0105921610 -1.1714608824 C3 -0.3694294000 2 C7_1 C -0.8505222186 -0.0201033945 -1.0338761699 C3 -0.1393062000 2 N2_1 N -1.1136161796 0.3944440643 -1.1166293461 N -0.4826460000 1 N1_1 N -1.0454812583 0.0706132738 -1.2343448137 N 0.6580224000 2 C4_1 C -0.9357369308 -0.0896012652 -1.1926188111 C3 -0.0094750000 2 C6_1 C -0.8220007643 -0.1189816245 -1.0560302798 C3 -0.1201610000 2 H7_1 H -0.8168107178 0.0018118202 -0.9708689857 H 0.1201610000 0 O0_1 O -1.0665708722 0.1653974223 -1.2213584928 O1 -0.3770620000 2 O1_1 O -1.0911254717 0.0288182365 -1.3007975806 O1 -0.3770620000 2 C5_1 C -0.8631454245 -0.1543125081 -1.1357582477 C3 -0.1201610000 2 H4_1 H -0.9689020275 -0.1138638935 -1.2551072749 H 0.1201610000 0 H6_1 H -0.7669489152 -0.1686528875 -1.0090507479 H 0.1201610000 0 H5_1 H -0.8403286637 -0.2314902238 -1.1537806311 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1045 _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 5.7819777593 _cell_length_b 5.7819777593 _cell_length_c 71.4385773794 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7317611659 -0.6567013279 -0.3190500244 S2 -0.0456008000 3 C8_0 C -0.5074948504 -0.8398276978 -0.3130120486 C3 0.4517458000 2 C11_0 C -0.8188197216 -0.8318263836 -0.3376110090 C3 0.0995224000 2 N0_0 N -0.3496133449 -0.8117621871 -0.2989312304 N -0.5066723000 2 C9_0 C -0.5017422210 -1.0307096255 -0.3251607417 C3 -0.4854364000 2 C1_0 C -1.0133861297 -0.7632943709 -0.3501512912 C4 -0.1639421000 3 C10_0 C -0.6815989145 -1.0238311169 -0.3388249715 C3 -0.1193350000 2 C2_0 C -0.3269077184 -0.6502012368 -0.2850590766 C3 0.4659746000 2 H0_0 H -0.2181246833 -0.9338843009 -0.2981869970 H 0.3325750000 0 C0_0 C -0.3273633987 -1.2000480940 -0.3242900261 C2 0.5043514000 1 H1_0 H -0.9611500362 -0.6252771695 -0.3598784116 H 0.0677642000 0 H2_0 H -1.1630422407 -0.6987073656 -0.3423214449 H 0.0677642000 0 H3_0 H -1.0678948140 -0.9123666931 -0.3585398190 H 0.0677642000 0 H8_0 H -0.7088080377 -1.1605731232 -0.3490513711 H 0.1201610000 0 C3_0 C -0.1360449681 -0.6646615012 -0.2722473359 C3 -0.3694294000 2 C7_0 C -0.4840443738 -0.4661183715 -0.2822863865 C3 -0.1393062000 2 N2_0 N -0.1767957760 -1.3354031345 -0.3235892280 N -0.4826460000 1 N1_0 N 0.0338466339 -0.8448055702 -0.2731345338 N 0.6580224000 2 C4_0 C -0.1076472789 -0.4999293584 -0.2579543693 C3 -0.0094750000 2 C6_0 C -0.4541781726 -0.3068682538 -0.2680209347 C3 -0.1201610000 2 H7_0 H -0.6335136262 -0.4471148309 -0.2914053215 H 0.1201610000 0 O0_0 O 0.0214953751 -0.9973627810 -0.2858404076 O1 -0.3770620000 2 O1_0 O 0.1934210943 -0.8480371037 -0.2613446740 O1 -0.3770620000 2 C5_0 C -0.2646342731 -0.3222542648 -0.2557546045 C3 -0.1201610000 2 H4_0 H 0.0399454048 -0.5172451646 -0.2486444922 H 0.1201610000 0 H6_0 H -0.5803458997 -0.1678746481 -0.2664725158 H 0.1201610000 0 H5_0 H -0.2409767465 -0.1964448863 -0.2445733657 H 0.1201610000 0 H1_1 H -0.3703158647 -0.3024382937 -0.3672177242 H 0.0677642000 0 C1_1 C -0.2458238108 -0.2851591208 -0.3787178877 C4 -0.1639421000 3 C11_1 C -0.3130537621 -0.0861080402 -0.3908195981 C3 0.0995224000 2 H2_1 H -0.0728211762 -0.2624028439 -0.3726118786 H 0.0677642000 0 H3_1 H -0.2411178409 -0.4486225435 -0.3865036845 H 0.0677642000 0 S0_1 S -0.1488711554 -0.0082180116 -0.4102873641 S2 -0.0456008000 3 C10_1 C -0.4993477738 0.0574561560 -0.3888580468 C3 -0.1193350000 2 C8_1 C -0.3305079003 0.2192420781 -0.4158513970 C3 0.4517458000 2 C9_1 C -0.5130268765 0.2322036229 -0.4029124451 C3 -0.4854364000 2 H8_1 H -0.6249572514 0.0412725103 -0.3776166972 H 0.1201610000 0 N0_1 N -0.3069684622 0.3743814662 -0.4301859177 N -0.5066723000 2 C0_1 C -0.6828674854 0.4064792682 -0.4035250975 C2 0.5043514000 1 C2_1 C -0.1463975925 0.3975937855 -0.4441330800 C3 0.4659746000 2 H0_1 H -0.4293248269 0.5056731919 -0.4308521036 H 0.3325750000 0 N2_1 N -0.8204559254 0.5551164994 -0.4040815935 N -0.4826460000 1 C3_1 C -0.1629168464 0.5877508656 -0.4569990889 C3 -0.3694294000 2 C7_1 C 0.0389937205 0.2419716247 -0.4468943871 C3 -0.1393062000 2 N1_1 N -0.3435234671 0.7571783920 -0.4560484247 N 0.6580224000 2 C4_1 C 0.0006389703 0.6164290235 -0.4713727038 C3 -0.0094750000 2 C6_1 C 0.1970550412 0.2721038590 -0.4612473635 C3 -0.1201610000 2 H7_1 H 0.0601109384 0.0934827511 -0.4377039428 H 0.1201610000 0 O0_1 O -0.3477243509 0.9167384543 -0.4678377096 O1 -0.3770620000 2 O1_1 O -0.4953039803 0.7443919984 -0.4432873206 O1 -0.3770620000 2 C5_1 C 0.1792272571 0.4605091923 -0.4736009740 C3 -0.1201610000 2 H4_1 H -0.0181915922 0.7634546336 -0.4807209500 H 0.1201610000 0 H6_1 H 0.3368947229 0.1468667672 -0.4627955546 H 0.1201610000 0 H5_1 H 0.3039615372 0.4843227241 -0.4848577387 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1046 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.3449241117 _cell_length_b 10.9984876091 _cell_length_c 12.6536284241 _cell_angle_alpha 90.2797954381 _cell_angle_beta 115.8564193599 _cell_angle_gamma 111.3778590520 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6419652472 0.0548976379 0.9220582083 S2 -0.0456008000 3 C8_0 C 0.6478854579 0.1479773434 0.8133917700 C3 0.4517458000 2 C11_0 C 0.8085544147 0.1791239306 1.0366136859 C3 0.0995224000 2 N0_0 N 0.5433657657 0.1142830445 0.6936021130 N -0.5066723000 2 C9_0 C 0.7764548831 0.2724584868 0.8663375865 C3 -0.4854364000 2 C1_0 C 0.8682806535 0.1591565054 1.1628608487 C4 -0.1639421000 3 C10_0 C 0.8657766090 0.2881294981 0.9927099641 C3 -0.1193350000 2 C2_0 C 0.4187808776 -0.0020361025 0.6230635410 C3 0.4659746000 2 H0_0 H 0.5577109156 0.1875325299 0.6431508128 H 0.3325750000 0 C0_0 C 0.8107990105 0.3712146874 0.8005911254 C2 0.5043514000 1 H1_0 H 0.8660882834 0.2348730421 1.2182349295 H 0.0677642000 0 H2_0 H 0.9901973217 0.1680535309 1.2006304689 H 0.0677642000 0 H3_0 H 0.7970822432 0.0612815696 1.1708060668 H 0.0677642000 0 H8_0 H 0.9689954691 0.3777006232 1.0492266185 H 0.1201610000 0 C3_0 C 0.3262971594 -0.0083970645 0.4976876822 C3 -0.3694294000 2 C7_0 C 0.3762473213 -0.1201797501 0.6670086489 C3 -0.1393062000 2 N2_0 N 0.8393362069 0.4540996977 0.7464421692 N -0.4826460000 1 N1_0 N 0.3569210259 0.1039607266 0.4408857659 N 0.6580224000 2 C4_0 C 0.2011480159 -0.1280968696 0.4236623035 C3 -0.0094750000 2 C6_0 C 0.2523819822 -0.2366214527 0.5922639110 C3 -0.1201610000 2 H7_0 H 0.4417903125 -0.1233621515 0.7606374803 H 0.1201610000 0 O0_0 O 0.4718057642 0.2132307519 0.5032062920 O1 -0.3770620000 2 O1_0 O 0.2712742478 0.0924791917 0.3320187126 O1 -0.3770620000 2 C5_0 C 0.1638433586 -0.2418859390 0.4696305613 C3 -0.1201610000 2 H4_0 H 0.1368709840 -0.1271873514 0.3293437478 H 0.1201610000 0 H6_0 H 0.2264896108 -0.3251766960 0.6308958914 H 0.1201610000 0 H5_0 H 0.0690373127 -0.3350506558 0.4112890726 H 0.1201610000 0 H2_1 H 0.9382035096 0.0903531523 0.9045057573 H 0.0677642000 0 C1_1 C 1.0527999951 0.1110041889 0.9085672972 C4 -0.1639421000 3 C11_1 C 1.1589398461 0.2551270666 0.9511050965 C3 0.0995224000 2 H1_1 H 1.1048080998 0.0507419512 0.9676688224 H 0.0677642000 0 H3_1 H 1.0314841667 0.0764155279 0.8187218542 H 0.0677642000 0 S0_1 S 1.2821780204 0.3191057323 1.1029761141 S2 -0.0456008000 3 C10_1 C 1.1777028016 0.3527548265 0.8858387935 C3 -0.1193350000 2 C8_1 C 1.3637561718 0.4777994424 1.0803555358 C3 0.4517458000 2 C9_1 C 1.2931834383 0.4801657413 0.9574542582 C3 -0.4854364000 2 H8_1 H 1.1128810496 0.3357584739 0.7887086166 H 0.1201610000 0 N0_1 N 1.4837421777 0.5874718764 1.1648727167 N -0.5066723000 2 C0_1 C 1.3385662751 0.5944397122 0.9101124430 C2 0.5043514000 1 C2_1 C 1.5812622016 0.6027342322 1.2846177591 C3 0.4659746000 2 H0_1 H 1.5187198491 0.6747989999 1.1342072851 H 0.3325750000 0 N2_1 N 1.3775288628 0.6888134057 0.8702284121 N -0.4826460000 1 C3_1 C 1.7167657892 0.7258007891 1.3483505881 C3 -0.3694294000 2 C7_1 C 1.5574888885 0.5015731459 1.3509649414 C3 -0.1393062000 2 N1_1 N 1.7556644572 0.8363926185 1.2919636050 N 0.6580224000 2 C4_1 C 1.8200753288 0.7428145517 1.4706792821 C3 -0.0094750000 2 C6_1 C 1.6605884135 0.5204723006 1.4712254334 C3 -0.1201610000 2 H7_1 H 1.4559614182 0.4067765857 1.3088812619 H 0.1201610000 0 O0_1 O 1.8830719142 0.9350965305 1.3486891756 O1 -0.3770620000 2 O1_1 O 1.6598952187 0.8319677241 1.1847702308 O1 -0.3770620000 2 C5_1 C 1.7925998762 0.6410895777 1.5320994757 C3 -0.1201610000 2 H4_1 H 1.9203579909 0.8382866346 1.5145691646 H 0.1201610000 0 H6_1 H 1.6373687115 0.4397611273 1.5188113364 H 0.1201610000 0 H5_1 H 1.8707983510 0.6531324051 1.6267618589 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1047 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3425860912 _cell_length_b 8.2861454855 _cell_length_c 22.3018771934 _cell_angle_alpha 91.1419175873 _cell_angle_beta 91.9583086034 _cell_angle_gamma 63.1282643984 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7677111251 0.5039721697 0.3958764935 S2 -0.0456008000 3 C8_0 C 0.5099652083 0.6509769076 0.3937336155 C3 0.4517458000 2 C11_0 C 0.7604011991 0.4240937696 0.3235972418 C3 0.0995224000 2 N0_0 N 0.4022269946 0.7724104163 0.4373239125 N -0.5066723000 2 C9_0 C 0.4214174880 0.6362076941 0.3384201532 C3 -0.4854364000 2 C1_0 C 0.9504241334 0.2841635412 0.2962750491 C4 -0.1639421000 3 C10_0 C 0.5666717824 0.5072412405 0.2991679555 C3 -0.1193350000 2 C2_0 C 0.4479364129 0.7873970736 0.4965841498 C3 0.4659746000 2 H0_0 H 0.2628709071 0.8776674786 0.4244562837 H 0.3325750000 0 C0_0 C 0.2102844108 0.7329281635 0.3252859862 C2 0.5043514000 1 H1_0 H 1.0376103911 0.1731857132 0.3275915161 H 0.0677642000 0 H2_0 H 1.0503936690 0.3424054494 0.2821116933 H 0.0677642000 0 H3_0 H 0.9099450323 0.2257668801 0.2564748342 H 0.0677642000 0 H8_0 H 0.5238886021 0.4764638690 0.2548835964 H 0.1201610000 0 C3_0 C 0.3187776166 0.9441981746 0.5306377860 C3 -0.3694294000 2 C7_0 C 0.6197549521 0.6531540974 0.5271157302 C3 -0.1393062000 2 N2_0 N 0.0342632453 0.8127823608 0.3149976881 N -0.4826460000 1 N1_0 N 0.1445598804 1.0935682230 0.5043614714 N 0.6580224000 2 C4_0 C 0.3597373690 0.9593435407 0.5919481084 C3 -0.0094750000 2 C6_0 C 0.6592558527 0.6723284564 0.5872674538 C3 -0.1201610000 2 H7_0 H 0.7220708694 0.5301171972 0.5039289866 H 0.1201610000 0 O0_0 O 0.0913757031 1.0816101607 0.4503168910 O1 -0.3770620000 2 O1_0 O 0.0486336391 1.2326370332 0.5346954197 O1 -0.3770620000 2 C5_0 C 0.5290027459 0.8249576312 0.6202589048 C3 -0.1201610000 2 H4_0 H 0.2532325055 1.0779009177 0.6162796954 H 0.1201610000 0 H6_0 H 0.7930641660 0.5644360456 0.6088878897 H 0.1201610000 0 H5_0 H 0.5601002472 0.8371989024 0.6677795028 H 0.1201610000 0 H3_1 H 0.4474748097 0.8346729500 0.2302359561 H 0.0677642000 0 C1_1 C 0.3389217261 0.8718784970 0.1918840049 C4 -0.1639421000 3 C11_1 C 0.4478662630 0.7801990259 0.1364212360 C3 0.0995224000 2 H1_1 H 0.2659701983 1.0198710427 0.1876907872 H 0.0677642000 0 H2_1 H 0.2190954132 0.8325557748 0.2021972054 H 0.0677642000 0 S0_1 S 0.3432158281 0.8706544606 0.0667475094 S2 -0.0456008000 3 C10_1 C 0.6280087107 0.6259510070 0.1305909356 C3 -0.1193350000 2 C8_1 C 0.5406529530 0.7026527792 0.0287666942 C3 0.4517458000 2 C9_1 C 0.6825211092 0.5785302981 0.0696068718 C3 -0.4854364000 2 H8_1 H 0.7228575307 0.5490332437 0.1684598079 H 0.1201610000 0 N0_1 N 0.5637723667 0.6842767695 -0.0320035030 N -0.5066723000 2 C0_1 C 0.8549117657 0.4236009728 0.0501918572 C2 0.5043514000 1 C2_1 C 0.4559202602 0.7926268251 -0.0789577155 C3 0.4659746000 2 H0_1 H 0.6922789161 0.5722903059 -0.0467489307 H 0.3325750000 0 N2_1 N 0.9932669164 0.2946120024 0.0317726122 N -0.4826460000 1 C3_1 C 0.5241376908 0.7412988813 -0.1392076247 C3 -0.3694294000 2 C7_1 C 0.2773760684 0.9577332304 -0.0719042336 C3 -0.1393062000 2 N1_1 N 0.7054305995 0.5810199981 -0.1527381457 N 0.6580224000 2 C4_1 C 0.4138485086 0.8505057192 -0.1882120227 C3 -0.0094750000 2 C6_1 C 0.1731157893 1.0631457443 -0.1207181406 C3 -0.1201610000 2 H7_1 H 0.2188520383 1.0071728468 -0.0275760598 H 0.1201610000 0 O0_1 O 0.8059440318 0.4738029102 -0.1106460736 O1 -0.3770620000 2 O1_1 O 0.7625204550 0.5476739234 -0.2057747994 O1 -0.3770620000 2 C5_1 C 0.2392527682 1.0098413520 -0.1795921915 C3 -0.1201610000 2 H4_1 H 0.4722246245 0.8053725812 -0.2328048087 H 0.1201610000 0 H6_1 H 0.0388285095 1.1912317069 -0.1130640751 H 0.1201610000 0 H5_1 H 0.1559026285 1.0934075945 -0.2179067006 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1048 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.9281708461 _cell_length_b 26.7905206519 _cell_length_c 8.4755890245 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.5593994882 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4985186161 0.3010058911 -0.7713052277 S2 -0.0456008000 3 C8_0 C -0.4691710824 0.3197335804 -0.5889562756 C3 0.4517458000 2 C11_0 C -0.3409754572 0.3054807970 -0.8763909547 C3 0.0995224000 2 N0_0 N -0.5552693527 0.3219873584 -0.4405530751 N -0.5066723000 2 C9_0 C -0.3397450169 0.3297726916 -0.6121893548 C3 -0.4854364000 2 C1_0 C -0.3012754792 0.2957108184 -1.0549507631 C4 -0.1639421000 3 C10_0 C -0.2686227919 0.3211268338 -0.7755320087 C3 -0.1193350000 2 C2_0 C -0.6843855122 0.3176956538 -0.3989239858 C3 0.4659746000 2 H0_0 H -0.5204309981 0.3262480388 -0.3384081993 H 0.3325750000 0 C0_0 C -0.2830459834 0.3470030542 -0.4905604975 C2 0.5043514000 1 H1_0 H -0.2759821393 0.3305849017 -1.1236204638 H 0.0677642000 0 H2_0 H -0.3763486493 0.2781237093 -1.1001001373 H 0.0677642000 0 H3_0 H -0.2185985204 0.2709481093 -1.0838763110 H 0.0677642000 0 H8_0 H -0.1676863175 0.3285142424 -0.8162263311 H 0.1201610000 0 C3_0 C -0.7529956546 0.3155589373 -0.2308308458 C3 -0.3694294000 2 C7_0 C -0.7565529414 0.3156108808 -0.5159384869 C3 -0.1393062000 2 N2_0 N -0.2306756423 0.3615787976 -0.3946470503 N -0.4826460000 1 N1_0 N -0.6921565687 0.3170940433 -0.0993064049 N 0.6580224000 2 C4_0 C -0.8856275771 0.3123219519 -0.1872193506 C3 -0.0094750000 2 C6_0 C -0.8869907833 0.3121615666 -0.4700063602 C3 -0.1201610000 2 H7_0 H -0.7106173802 0.3182533191 -0.6452185582 H 0.1201610000 0 O0_0 O -0.7561424940 0.3124470058 0.0436036725 O1 -0.3770620000 2 O1_0 O -0.5730315229 0.3230556077 -0.1313652668 O1 -0.3770620000 2 C5_0 C -0.9528541952 0.3108014211 -0.3051410784 C3 -0.1201610000 2 H4_0 H -0.9325767351 0.3123424545 -0.0580101828 H 0.1201610000 0 H6_0 H -0.9386205883 0.3114116085 -0.5647259489 H 0.1201610000 0 H5_0 H -1.0555857653 0.3100373363 -0.2714855591 H 0.1201610000 0 C7_1 C -0.4851652919 0.4395122251 -0.7542284174 C3 -0.1393062000 2 C2_1 C -0.5595958676 0.4368656748 -0.8686791697 C3 0.4659746000 2 C6_1 C -0.3545803985 0.4396586173 -0.8035124989 C3 -0.1201610000 2 H7_1 H -0.5298696589 0.4400303783 -0.6243256508 H 0.1201610000 0 N0_1 N -0.6889682886 0.4351504682 -0.8240667764 N -0.5066723000 2 C3_1 C -0.4929690246 0.4355970607 -1.0375610232 C3 -0.3694294000 2 C5_1 C -0.2907173327 0.4373549100 -0.9691097762 C3 -0.1201610000 2 H6_1 H -0.3013220591 0.4406712529 -0.7105649072 H 0.1201610000 0 C8_1 C -0.7732888006 0.4390989217 -0.6745120547 C3 0.4517458000 2 H0_1 H -0.7256024950 0.4301260969 -0.9245473396 H 0.3325750000 0 N1_1 N -0.5561293065 0.4338111400 -1.1667349885 N 0.6580224000 2 C4_1 C -0.3601530482 0.4358012451 -1.0845044343 C3 -0.0094750000 2 H5_1 H -0.1880418678 0.4353519806 -1.0050801573 H 0.1201610000 0 S0_1 S -0.7417472734 0.4602890241 -0.4961329053 S2 -0.0456008000 3 C9_1 C -0.9023489185 0.4276547985 -0.6469891307 C3 -0.4854364000 2 O0_1 O -0.4930257581 0.4361365827 -1.3108316641 O1 -0.3770620000 2 O1_1 O -0.6757384925 0.4299298524 -1.1317331734 O1 -0.3770620000 2 H4_1 H -0.3147799147 0.4333130047 -1.2139039948 H 0.1201610000 0 C11_1 C -0.8977607311 0.4540349448 -0.3860219991 C3 0.0995224000 2 C0_1 C -0.9577236371 0.4085009653 -0.7675108402 C2 0.5043514000 1 C10_1 C -0.9713306168 0.4365394390 -0.4828094760 C3 -0.1193350000 2 C1_1 C -0.9357542675 0.4658649111 -0.2085788244 C4 -0.1639421000 3 N2_1 N -1.0056513209 0.3928200541 -0.8665004012 N -0.4826460000 1 H8_1 H -1.0717794208 0.4286483490 -0.4391383025 H 0.1201610000 0 H1_1 H -0.9322172370 0.4325991908 -0.1338998126 H 0.0677642000 0 H2_1 H -0.8748747913 0.4942600523 -0.1743460172 H 0.0677642000 0 H3_1 H -1.0329868458 0.4801205904 -0.1764242205 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1049 _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 75.3664453274 _cell_length_b 4.8367166113 _cell_length_c 6.5882219085 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8303744048 0.3622385167 0.8374944827 S2 -0.0456008000 3 C8_0 C 0.8250675374 0.5320222560 1.0601085122 C3 0.4517458000 2 C11_0 C 0.8508173237 0.5276561330 0.8177573629 C3 0.0995224000 2 N0_0 N 0.8101917007 0.4970634910 1.1762548697 N -0.5066723000 2 C9_0 C 0.8386590524 0.7170414770 1.1134630960 C3 -0.4854364000 2 C1_0 C 0.8632136136 0.4623300898 0.6478890840 C4 -0.1639421000 3 C10_0 C 0.8531783185 0.7097769758 0.9743969708 C3 -0.1193350000 2 C2_0 C 0.7961068344 0.3195653221 1.1607906433 C3 0.4659746000 2 H0_0 H 0.8094074718 0.6134746926 1.3082697136 H 0.3325750000 0 C0_0 C 0.8376683122 0.8896070259 1.2850234315 C2 0.5043514000 1 H1_0 H 0.8579591293 0.5307716812 0.5007170414 H 0.0677642000 0 H2_0 H 0.8655251720 0.2387176595 0.6346901234 H 0.0677642000 0 H3_0 H 0.8760025573 0.5648359169 0.6737700906 H 0.0677642000 0 H8_0 H 0.8650399457 0.8353627892 0.9929953621 H 0.1201610000 0 C3_0 C 0.7826533112 0.3174646961 1.3150909714 C3 -0.3694294000 2 C7_0 C 0.7937964744 0.1333343215 0.9975706123 C3 -0.1393062000 2 N2_0 N 0.8365141285 1.0332735547 1.4277051752 N -0.4826460000 1 N1_0 N 0.7830176691 0.4985660121 1.4875617166 N 0.6580224000 2 C4_0 C 0.7682285589 0.1344108206 1.3035817208 C3 -0.0094750000 2 C6_0 C 0.7795538860 -0.0472816018 0.9900403822 C3 -0.1201610000 2 H7_0 H 0.8033361369 0.1281155963 0.8738548325 H 0.1201610000 0 O0_0 O 0.7704992290 0.4921867687 1.6116195537 O1 -0.3770620000 2 O1_0 O 0.7959869406 0.6624162222 1.5114831884 O1 -0.3770620000 2 C5_0 C 0.7666794799 -0.0497725525 1.1443756262 C3 -0.1201610000 2 H4_0 H 0.7584163801 0.1431568192 1.4242622861 H 0.1201610000 0 H6_0 H 0.7784555998 -0.1886204945 0.8616113849 H 0.1201610000 0 H5_0 H 0.7555875436 -0.1942850073 1.1386958380 H 0.1201610000 0 H1_1 H 0.8796186426 0.3355371833 1.0721623499 H 0.0677642000 0 C1_1 C 0.8899754828 0.2818729837 1.1823446533 C4 -0.1639421000 3 C11_1 C 0.9025811477 0.0805092566 1.0894835646 C3 0.0995224000 2 H2_1 H 0.8965972501 0.4726870856 1.2312899957 H 0.0677642000 0 H3_1 H 0.8834476390 0.1944309484 1.3171796777 H 0.0677642000 0 S0_1 S 0.9214045061 -0.0294810721 1.2198533893 S2 -0.0456008000 3 C10_1 C 0.9012878011 -0.0504792462 0.9059865162 C3 -0.1193350000 2 C8_1 C 0.9274294300 -0.2567427078 1.0297010023 C3 0.4517458000 2 C9_1 C 0.9151789226 -0.2447299603 0.8693167465 C3 -0.4854364000 2 H8_1 H 0.8907863501 -0.0085612501 0.7969973096 H 0.1201610000 0 N0_1 N 0.9417769676 -0.4301455934 1.0270937917 N -0.5066723000 2 C0_1 C 0.9162470685 -0.4186268630 0.6986046911 C2 0.5043514000 1 C2_1 C 0.9552378332 -0.4755656640 1.1628623353 C3 0.4659746000 2 H0_1 H 0.9429400220 -0.5597322720 0.9021459908 H 0.3325750000 0 N2_1 N 0.9171013756 -0.5695729566 0.5598447052 N -0.4826460000 1 C3_1 C 0.9684702152 -0.6812467734 1.1202621999 C3 -0.3694294000 2 C7_1 C 0.9571235185 -0.3274881825 1.3463569320 C3 -0.1393062000 2 N1_1 N 0.9681156777 -0.8491237237 0.9413092151 N 0.6580224000 2 C4_1 C 0.9824864623 -0.7299240018 1.2565956658 C3 -0.0094750000 2 C6_1 C 0.9710528649 -0.3779985076 1.4780963354 C3 -0.1201610000 2 H7_1 H 0.9475591038 -0.1688332226 1.3873056915 H 0.1201610000 0 O0_1 O 0.9800813322 -1.0239888329 0.9138727205 O1 -0.3770620000 2 O1_1 O 0.9556144063 -0.8206802304 0.8139624622 O1 -0.3770620000 2 C5_1 C 0.9838550996 -0.5805244595 1.4342320094 C3 -0.1201610000 2 H4_1 H 0.9921132143 -0.8889604281 1.2187120711 H 0.1201610000 0 H6_1 H 0.9719834153 -0.2566383386 1.6171873311 H 0.1201610000 0 H5_1 H 0.9947249118 -0.6216303524 1.5387269742 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1050 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.3688674044 _cell_length_b 6.8937241580 _cell_length_c 18.7446230800 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.6847875925 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1105724281 0.6831496763 -0.7841255856 S2 -0.0456008000 3 C8_0 C -0.0649766197 0.6839066746 -0.8550694559 C3 0.4517458000 2 C11_0 C -0.1028714546 0.6340972265 -0.7029058636 C3 0.0995224000 2 N0_0 N -0.0494938833 0.7242841088 -0.9367054497 N -0.5066723000 2 C9_0 C -0.0446902503 0.6467913115 -0.8156462259 C3 -0.4854364000 2 C1_0 C -0.1341085582 0.6126146440 -0.6187135046 C4 -0.1639421000 3 C10_0 C -0.0666327133 0.6194858004 -0.7293765867 C3 -0.1193350000 2 C2_0 C -0.0637456693 0.7595616684 -0.9871229289 C3 0.4659746000 2 H0_0 H -0.0215714152 0.7432137882 -0.9681801453 H 0.3325750000 0 C0_0 C -0.0065594218 0.6443762686 -0.8582557790 C2 0.5043514000 1 H1_0 H -0.1516305939 0.7417010061 -0.5998516064 H 0.0677642000 0 H2_0 H -0.1240163236 0.5909296794 -0.5755119135 H 0.0677642000 0 H3_0 H -0.1507844926 0.4856238402 -0.6135550529 H 0.0677642000 0 H8_0 H -0.0555357487 0.5915366034 -0.6888222372 H 0.1201610000 0 C3_0 C -0.0406465666 0.8245062678 -1.0694665774 C3 -0.3694294000 2 C7_0 C -0.1006790278 0.7334419547 -0.9629764991 C3 -0.1393062000 2 N2_0 N 0.0251591057 0.6433454028 -0.8951660733 N -0.4826460000 1 N1_0 N -0.0023179123 0.8455087507 -1.1033313459 N 0.6580224000 2 C4_0 C -0.0547877639 0.8668266643 -1.1216110723 C3 -0.0094750000 2 C6_0 C -0.1140508255 0.7739341041 -1.0155654105 C3 -0.1201610000 2 H7_0 H -0.1191106835 0.6771626969 -0.9023687651 H 0.1201610000 0 O0_0 O 0.0166972080 0.8992621492 -1.1754524507 O1 -0.3770620000 2 O1_0 O 0.0118789171 0.8071096159 -1.0588415632 O1 -0.3770620000 2 C5_0 C -0.0912516192 0.8433626786 -1.0951336022 C3 -0.1201610000 2 H4_0 H -0.0361864838 0.9159992665 -1.1833359697 H 0.1201610000 0 H6_0 H -0.1427794181 0.7498026713 -0.9939497001 H 0.1201610000 0 H5_0 H -0.1020522134 0.8761525781 -1.1358245862 H 0.1201610000 0 H8_1 H -0.1859523888 0.5190185144 -0.7074143632 H 0.1201610000 0 C10_1 C -0.2152405391 0.5319891393 -0.6789161383 C3 -0.1193350000 2 C9_1 C -0.2334443087 0.5658135330 -0.7248303910 C3 -0.4854364000 2 C11_1 C -0.2381341713 0.5187816447 -0.5963736818 C3 0.0995224000 2 C0_1 C -0.2158840021 0.5790054986 -0.8108607715 C2 0.5043514000 1 C8_1 C -0.2711772982 0.5786613568 -0.6752201726 C3 0.4517458000 2 S0_1 S -0.2827589821 0.5478048905 -0.5738909224 S2 -0.0456008000 3 C1_1 C -0.2295421688 0.4873518284 -0.5289277985 C4 -0.1639421000 3 N2_1 N -0.2012074080 0.5874030050 -0.8824609959 N -0.4826460000 1 N0_1 N -0.2943051133 0.5941876193 -0.7066089218 N -0.5066723000 2 H1_1 H -0.2108381906 0.3647835035 -0.5430414103 H 0.0677642000 0 H2_1 H -0.2165933390 0.6157112643 -0.5196689359 H 0.0677642000 0 H3_1 H -0.2538208212 0.4569586199 -0.4704495790 H 0.0677642000 0 C2_1 C -0.3303367513 0.6401695690 -0.6706311271 C3 0.4659746000 2 H0_1 H -0.2837793375 0.5636693618 -0.7682845395 H 0.3325750000 0 C3_1 C -0.3488458000 0.6363283241 -0.7175788612 C3 -0.3694294000 2 C7_1 C -0.3508571541 0.6963620126 -0.5878428192 C3 -0.1393062000 2 N1_1 N -0.3308561063 0.5889762778 -0.8026932202 N 0.6580224000 2 C4_1 C -0.3861155663 0.6780309071 -0.6805606421 C3 -0.0094750000 2 C6_1 C -0.3874005715 0.7371068736 -0.5529199257 C3 -0.1201610000 2 H7_1 H -0.3375198824 0.7110888701 -0.5512139387 H 0.1201610000 0 O0_1 O -0.2980211929 0.5343927881 -0.8373760983 O1 -0.3770620000 2 O1_1 O -0.3475342661 0.6008083621 -0.8420605133 O1 -0.3770620000 2 C5_1 C -0.4054562652 0.7255333920 -0.5986772689 C3 -0.1201610000 2 H4_1 H -0.3992700302 0.6703168439 -0.7178474083 H 0.1201610000 0 H6_1 H -0.4028399379 0.7774618432 -0.4885891480 H 0.1201610000 0 H5_1 H -0.4343377831 0.7535217096 -0.5703633454 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1051 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5485245875 _cell_length_b 7.0038471588 _cell_length_c 32.7483415050 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.6362430177 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6745563239 0.8606084600 0.9491381709 S2 -0.0456008000 3 C8_0 C -0.6155836633 0.8289496997 0.9026766189 C3 0.4517458000 2 C11_0 C -0.8231544850 0.9331775916 0.9259542865 C3 0.0995224000 2 N0_0 N -0.4942495485 0.7758842258 0.8963482592 N -0.5066723000 2 C9_0 C -0.7096164832 0.8742890311 0.8701546771 C3 -0.4854364000 2 C1_0 C -0.9263868611 0.9806592899 0.9516218192 C4 -0.1639421000 3 C10_0 C -0.8269528388 0.9326795045 0.8840858113 C3 -0.1193350000 2 C2_0 C -0.3913175838 0.7194443921 0.9229522318 C3 0.4659746000 2 H0_0 H -0.4723692801 0.7784287346 0.8662469268 H 0.3325750000 0 C0_0 C -0.6858767444 0.8639792162 0.8287851369 C2 0.5043514000 1 H1_0 H -0.8962024011 1.0904740181 0.9746661688 H 0.0677642000 0 H2_0 H -0.9569905555 0.8542587356 0.9679246115 H 0.0677642000 0 H3_0 H -1.0096048097 1.0355335758 0.9319415141 H 0.0677642000 0 H8_0 H -0.9115188652 0.9698603901 0.8634285172 H 0.1201610000 0 C3_0 C -0.2709687710 0.6840368696 0.9078227365 C3 -0.3694294000 2 C7_0 C -0.3963880491 0.6920290954 0.9654856318 C3 -0.1393062000 2 N2_0 N -0.6626960034 0.8554150902 0.7946854160 N -0.4826460000 1 N1_0 N -0.2520236083 0.7103718367 0.8655078468 N 0.6580224000 2 C4_0 C -0.1652880198 0.6188524707 0.9342257021 C3 -0.0094750000 2 C6_0 C -0.2913092744 0.6279200668 0.9909339689 C3 -0.1201610000 2 H7_0 H -0.4841564753 0.7181907409 0.9790353794 H 0.1201610000 0 O0_0 O -0.3467552569 0.7458293938 0.8392117599 O1 -0.3770620000 2 O1_0 O -0.1417146560 0.6984320056 0.8553486507 O1 -0.3770620000 2 C5_0 C -0.1753456815 0.5893282680 0.9754127929 C3 -0.1201610000 2 H4_0 H -0.0768426772 0.5898904662 0.9212357642 H 0.1201610000 0 H6_0 H -0.2994980830 0.6071022288 1.0234410307 H 0.1201610000 0 H5_0 H -0.0948757940 0.5357582214 0.9960029335 H 0.1201610000 0 O1_1 O -0.6221321367 0.8231556625 1.0481508051 O1 -0.3770620000 2 N1_1 N -0.5471375928 0.7590556497 1.0770207807 N 0.6580224000 2 O0_1 O -0.4373151905 0.6976545212 1.0712515242 O1 -0.3770620000 2 C3_1 C -0.5849669477 0.7534341786 1.1176558515 C3 -0.3694294000 2 C2_1 C -0.4984340772 0.7044280369 1.1532313475 C3 0.4659746000 2 C4_1 C -0.7132334624 0.7976012214 1.1211152453 C3 -0.0094750000 2 N0_1 N -0.3739177929 0.6624672930 1.1488460885 N -0.5066723000 2 C7_1 C -0.5490348890 0.7021031707 1.1913388844 C3 -0.1393062000 2 C5_1 C -0.7589999024 0.7934094275 1.1588766491 C3 -0.1201610000 2 H4_1 H -0.7741505784 0.8320058158 1.0929794365 H 0.1201610000 0 C8_1 C -0.2687854977 0.6282355976 1.1765219429 C3 0.4517458000 2 H0_1 H -0.3595216204 0.6605653941 1.1179914474 H 0.3325750000 0 C6_1 C -0.6758984903 0.7445637967 1.1940304329 C3 -0.1201610000 2 H7_1 H -0.4889782861 0.6622556644 1.2192972358 H 0.1201610000 0 H5_1 H -0.8587250431 0.8263512961 1.1611855046 H 0.1201610000 0 S0_1 S -0.2568206303 0.6420431321 1.2294291772 S2 -0.0456008000 3 C9_1 C -0.1500574685 0.5787800390 1.1638873257 C3 -0.4854364000 2 H6_1 H -0.7093734236 0.7370267028 1.2242541688 H 0.1201610000 0 C11_1 C -0.0965318297 0.5780654620 1.2350946331 C3 0.0995224000 2 C0_1 C -0.1315928218 0.5645056981 1.1220342488 C2 0.5043514000 1 C10_1 C -0.0536586666 0.5500638456 1.1976293940 C3 -0.1193350000 2 C1_1 C -0.0245835242 0.5590188313 1.2769126531 C4 -0.1639421000 3 N2_1 N -0.1194793672 0.5562013757 1.0869597265 N -0.4826460000 1 H8_1 H 0.0434524263 0.5079886278 1.1936226093 H 0.1201610000 0 H1_1 H -0.0212537816 0.4090647058 1.2870172745 H 0.0677642000 0 H2_1 H -0.0676308352 0.6439672800 1.2998572683 H 0.0677642000 0 H3_1 H 0.0744549626 0.6062075930 1.2764071649 H 0.0677642000 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 12.3027310637 _cell_length_b 27.6162259723 _cell_length_c 7.1524131116 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.4308345336 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1521009871 0.4640254419 -0.2636250439 S2 -0.0456008000 3 C8_0 C -0.1010648358 0.4203416990 -0.1173415475 C3 0.4517458000 2 C11_0 C -0.2858033778 0.4455179718 -0.2230525677 C3 0.0995224000 2 N0_0 N 0.0057513617 0.4119523623 -0.0798119137 N -0.5066723000 2 C9_0 C -0.1863362976 0.3923077353 -0.0397255611 C3 -0.4854364000 2 C1_0 C -0.3779220415 0.4714392328 -0.3099393490 C4 -0.1639421000 3 C10_0 C -0.2904187619 0.4071510980 -0.1022497500 C3 -0.1193350000 2 C2_0 C 0.0992230699 0.4371231716 -0.1217464831 C3 0.4659746000 2 H0_0 H 0.0228238269 0.3806928886 -0.0054238815 H 0.3325750000 0 C0_0 C -0.1705922971 0.3551924746 0.0918902111 C2 0.5043514000 1 H1_0 H -0.3733028063 0.4701378785 -0.4634725029 H 0.0677642000 0 H2_0 H -0.3813407926 0.5097680352 -0.2689117125 H 0.0677642000 0 H3_0 H -0.4545043980 0.4543171962 -0.2636995363 H 0.0677642000 0 H8_0 H -0.3664312313 0.3907921865 -0.0536889311 H 0.1201610000 0 C3_0 C 0.2027094354 0.4172394239 -0.0739968402 C3 -0.3694294000 2 C7_0 C 0.1004498785 0.4827303080 -0.2112721696 C3 -0.1393062000 2 N2_0 N -0.1588262275 0.3245271514 0.2029931292 N -0.4826460000 1 N1_0 N 0.2133461875 0.3706859555 0.0124045207 N 0.6580224000 2 C4_0 C 0.2994510188 0.4432331299 -0.1077407991 C3 -0.0094750000 2 C6_0 C 0.1968609538 0.5075180686 -0.2441344500 C3 -0.1201610000 2 H7_0 H 0.0250403379 0.4997271885 -0.2525339225 H 0.1201610000 0 O0_0 O 0.3052748469 0.3531284558 0.0342478079 O1 -0.3770620000 2 O1_0 O 0.1280437272 0.3480986708 0.0658703935 O1 -0.3770620000 2 C5_0 C 0.2971583760 0.4883835269 -0.1905734669 C3 -0.1201610000 2 H4_0 H 0.3748964561 0.4271491925 -0.0614478050 H 0.1201610000 0 H6_0 H 0.1931211017 0.5430025686 -0.3104029869 H 0.1201610000 0 H5_0 H 0.3717512020 0.5092562564 -0.2099696525 H 0.1201610000 0 H4_1 H -0.0608430390 0.3523353120 -0.4758890430 H 0.1201610000 0 C4_1 C 0.0107526772 0.3319518673 -0.4376995231 C3 -0.0094750000 2 C3_1 C 0.1131301667 0.3524778255 -0.4799960184 C3 -0.3694294000 2 C5_1 C 0.0026693276 0.2868830208 -0.3549918887 C3 -0.1201610000 2 N1_1 N 0.1133526414 0.3993246374 -0.5668146630 N 0.6580224000 2 C2_1 C 0.2113655705 0.3269216631 -0.4395157386 C3 0.4659746000 2 C6_1 C 0.0980053416 0.2613208720 -0.3163286862 C3 -0.1201610000 2 H5_1 H -0.0761445225 0.2703284978 -0.3247955195 H 0.1201610000 0 O0_1 O 0.0253247079 0.4199721901 -0.5954441029 O1 -0.3770620000 2 O1_1 O 0.2034003517 0.4190159202 -0.6126778153 O1 -0.3770620000 2 N0_1 N 0.3107739868 0.3472337466 -0.4820249932 N -0.5066723000 2 C7_1 C 0.1996121830 0.2806116255 -0.3581220106 C3 -0.1393062000 2 H6_1 H 0.0926545567 0.2250144256 -0.2581360318 H 0.1201610000 0 C8_1 C 0.4141223990 0.3327613877 -0.4426167800 C3 0.4517458000 2 H0_1 H 0.3024814500 0.3795458914 -0.5539190304 H 0.3325750000 0 H7_1 H 0.2711474552 0.2585776363 -0.3337520693 H 0.1201610000 0 S0_1 S 0.4511671480 0.2916803455 -0.2728278869 S2 -0.0456008000 3 C9_1 C 0.5075838054 0.3533846405 -0.5270486716 C3 -0.4854364000 2 C11_1 C 0.5892238913 0.3020708594 -0.3122968138 C3 0.0995224000 2 C0_1 C 0.5039829612 0.3884989063 -0.6694987099 C2 0.5043514000 1 C10_1 C 0.6060469059 0.3356384689 -0.4505734142 C3 -0.1193350000 2 C1_1 C 0.6715765127 0.2760792609 -0.2009212760 C4 -0.1639421000 3 N2_1 N 0.5021442739 0.4179717863 -0.7872864508 N -0.4826460000 1 H8_1 H 0.6864243861 0.3472738821 -0.4993787346 H 0.1201610000 0 H1_1 H 0.7531933603 0.2877595560 -0.2464671601 H 0.0677642000 0 H2_1 H 0.6622477263 0.2838756135 -0.0506773252 H 0.0677642000 0 H3_1 H 0.6676092237 0.2365834404 -0.2173170884 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1053 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.7932867325 _cell_length_b 10.8146821987 _cell_length_c 13.9177092208 _cell_angle_alpha 112.5070378339 _cell_angle_beta 100.0925343808 _cell_angle_gamma 89.6040238143 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5228343524 0.5889235043 0.7118392039 S2 -0.0456008000 3 C8_0 C 0.4463934420 0.5684667907 0.8112963056 C3 0.4517458000 2 C11_0 C 0.5615354043 0.4208092049 0.6560852735 C3 0.0995224000 2 N0_0 N 0.3829557519 0.6632216293 0.8883557890 N -0.5066723000 2 C9_0 C 0.4531968766 0.4343167518 0.8012552708 C3 -0.4854364000 2 C1_0 C 0.6286088589 0.3696749126 0.5579047452 C4 -0.1639421000 3 C10_0 C 0.5186310983 0.3524289290 0.7128003419 C3 -0.1193350000 2 C2_0 C 0.3491907975 0.7927089929 0.9053869320 C3 0.4659746000 2 H0_0 H 0.3442225078 0.6320929272 0.9422269331 H 0.3325750000 0 C0_0 C 0.3924919358 0.3880346792 0.8695035269 C2 0.5043514000 1 H1_0 H 0.5478641826 0.3750443770 0.4898876478 H 0.0677642000 0 H2_0 H 0.6530772214 0.2640530322 0.5383936519 H 0.0677642000 0 H3_0 H 0.7361342038 0.4261946294 0.5651287439 H 0.0677642000 0 H8_0 H 0.5290362111 0.2452878983 0.6911902943 H 0.1201610000 0 C3_0 C 0.2551203209 0.8613567704 0.9815987786 C3 -0.3694294000 2 C7_0 C 0.4006061162 0.8651934609 0.8501125083 C3 -0.1393062000 2 N2_0 N 0.3376518659 0.3531763349 0.9266463329 N -0.4826460000 1 N1_0 N 0.1933485696 0.7995077317 1.0423325714 N 0.6580224000 2 C4_0 C 0.2147215033 0.9928049878 0.9977698547 C3 -0.0094750000 2 C6_0 C 0.3621128383 0.9956813291 0.8691267957 C3 -0.1201610000 2 H7_0 H 0.4744992644 0.8190482764 0.7927295416 H 0.1201610000 0 O0_0 O 0.2396932337 0.6874956105 1.0404054053 O1 -0.3770620000 2 O1_0 O 0.0943353360 0.8567529477 1.0954656919 O1 -0.3770620000 2 C5_0 C 0.2676953979 1.0608172230 0.9427579947 C3 -0.1201610000 2 H4_0 H 0.1407287881 1.0380381110 1.0553574283 H 0.1201610000 0 H6_0 H 0.4063938519 1.0484178495 0.8258566249 H 0.1201610000 0 H5_0 H 0.2385618163 1.1631848715 0.9555840311 H 0.1201610000 0 H2_1 H 0.7634843921 0.7446591600 0.6029264012 H 0.0677642000 0 C1_1 C 0.7382970140 0.8497451446 0.6418584708 C4 -0.1639421000 3 C11_1 C 0.8626786979 0.9397181350 0.6374538329 C3 0.0995224000 2 H1_1 H 0.7311928650 0.8693731978 0.7246788357 H 0.0677642000 0 H3_1 H 0.6241670271 0.8656116062 0.6031594900 H 0.0677642000 0 S0_1 S 0.8302378126 1.1058321830 0.6609014381 S2 -0.0456008000 3 C10_1 C 1.0118452015 0.9133453626 0.6234382479 C3 -0.1193350000 2 C8_1 C 1.0187893772 1.1440965286 0.6565826972 C3 0.4517458000 2 C9_1 C 1.1024886164 1.0292052745 0.6345308465 C3 -0.4854364000 2 H8_1 H 1.0577749337 0.8152953129 0.6081777456 H 0.1201610000 0 N0_1 N 1.0709058671 1.2674158656 0.6625652258 N -0.5066723000 2 C0_1 C 1.2607073673 1.0290456806 0.6276083179 C2 0.5043514000 1 C2_1 C 1.0245835206 1.3904733276 0.7221065611 C3 0.4659746000 2 H0_1 H 1.1371112905 1.2713542133 0.6095818712 H 0.3325750000 0 N2_1 N 1.3929295695 1.0279642423 0.6241800681 N -0.4826460000 1 C3_1 C 1.0471023801 1.5064683797 0.6992205642 C3 -0.3694294000 2 C7_1 C 0.9533377718 1.4077616224 0.8094695684 C3 -0.1393062000 2 N1_1 N 1.1214900936 1.5024422192 0.6144371282 N 0.6580224000 2 C4_1 C 0.9941547100 1.6303740433 0.7593000612 C3 -0.0094750000 2 C6_1 C 0.9023956100 1.5302005148 0.8678362527 C3 -0.1201610000 2 H7_1 H 0.9408272640 1.3233720636 0.8324826005 H 0.1201610000 0 O0_1 O 1.1836621492 1.3969718047 0.5648707146 O1 -0.3770620000 2 O1_1 O 1.1240610300 1.6030554448 0.5914080190 O1 -0.3770620000 2 C5_1 C 0.9209252762 1.6422255000 0.8420689545 C3 -0.1201610000 2 H4_1 H 1.0137014430 1.7154948077 0.7386431560 H 0.1201610000 0 H6_1 H 0.8480239477 1.5394105320 0.9347030108 H 0.1201610000 0 H5_1 H 0.8800844757 1.7381265510 0.8882673655 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1054 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.1010013505 _cell_length_b 7.2808446462 _cell_length_c 19.6585917839 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.8924353638 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3196954150 0.0330214129 0.8235988417 S2 -0.0456008000 3 C8_0 C -0.4176439674 0.0542661388 0.8321449296 C3 0.4517458000 2 C11_0 C -0.3499213344 -0.0138189707 0.7344947603 C3 0.0995224000 2 N0_0 N -0.4411295891 0.1043644817 0.8916841456 N -0.5066723000 2 C9_0 C -0.4716933253 0.0261624487 0.7670176183 C3 -0.4854364000 2 C1_0 C -0.2894817361 -0.0591863254 0.6934883873 C4 -0.1639421000 3 C10_0 C -0.4320729438 -0.0099878025 0.7121963036 C3 -0.1193350000 2 C2_0 C -0.4001287327 0.0999748994 0.9609189727 C3 0.4659746000 2 H0_0 H -0.4986779568 0.1561029893 0.8855060456 H 0.3325750000 0 C0_0 C -0.5560526451 0.0234410333 0.7575905188 C2 0.5043514000 1 H1_0 H -0.2542429564 0.0620624607 0.6854780859 H 0.0677642000 0 H2_0 H -0.3210477495 -0.1116334020 0.6419076048 H 0.0677642000 0 H3_0 H -0.2469113856 -0.1642606627 0.7200878319 H 0.0677642000 0 H8_0 H -0.4640656773 -0.0348555257 0.6581332917 H 0.1201610000 0 C3_0 C -0.4342477024 0.1800615400 1.0139825412 C3 -0.3694294000 2 C7_0 C -0.3238286775 0.0168899821 0.9837501604 C3 -0.1393062000 2 N2_0 N -0.6260751506 0.0168460122 0.7498623956 N -0.4826460000 1 N1_0 N -0.5107912465 0.2717235709 0.9982038322 N 0.6580224000 2 C4_0 C -0.3932595493 0.1712201538 1.0850092979 C3 -0.0094750000 2 C6_0 C -0.2841761232 0.0113618641 1.0538846965 C3 -0.1201610000 2 H7_0 H -0.2956263379 -0.0479740813 0.9459458993 H 0.1201610000 0 O0_0 O -0.5339622406 0.3518482479 1.0458142266 O1 -0.3770620000 2 O1_0 O -0.5535089373 0.2690200171 0.9358937955 O1 -0.3770620000 2 C5_0 C -0.3188846997 0.0871931865 1.1053452246 C3 -0.1201610000 2 H4_0 H -0.4221019894 0.2310682730 1.1233853854 H 0.1201610000 0 H6_0 H -0.2252623141 -0.0541245934 1.0682463106 H 0.1201610000 0 H5_0 H -0.2894599963 0.0765079579 1.1608290894 H 0.1201610000 0 H8_1 H -0.1700225319 0.2143618381 0.7840221349 H 0.1201610000 0 C10_1 C -0.1092160481 0.2616637320 0.8074597845 C3 -0.1193350000 2 C9_1 C -0.0720532347 0.2421867703 0.8802689292 C3 -0.4854364000 2 C11_1 C -0.0619088964 0.3489261418 0.7704241030 C3 0.0995224000 2 C0_1 C -0.1074832447 0.1600953533 0.9304752171 C2 0.5043514000 1 C8_1 C 0.0058398465 0.3172304228 0.8987408502 C3 0.4517458000 2 S0_1 S 0.0307023895 0.4079907758 0.8253824366 S2 -0.0456008000 3 C1_1 C -0.0817641390 0.4028349343 0.6950770735 C4 -0.1639421000 3 N2_1 N -0.1343776436 0.0928984142 0.9740240423 N -0.4826460000 1 N0_1 N 0.0505221764 0.3182304369 0.9665381017 N -0.5066723000 2 H1_1 H -0.1348376653 0.3261266786 0.6665853223 H 0.0677642000 0 H2_1 H -0.0324874284 0.3746214175 0.6696177627 H 0.0677642000 0 H3_1 H -0.0959119502 0.5503797982 0.6891765889 H 0.0677642000 0 C2_1 C 0.1274696763 0.3722668058 0.9972039838 C3 0.4659746000 2 H0_1 H 0.0226415987 0.2651835539 1.0038155262 H 0.3325750000 0 C3_1 C 0.1577629681 0.3546435168 1.0716648898 C3 -0.3694294000 2 C7_1 C 0.1810553479 0.4440906415 0.9592886794 C3 -0.1393062000 2 N1_1 N 0.1109704034 0.2771199038 1.1160516408 N 0.6580224000 2 C4_1 C 0.2361174982 0.4119673574 1.1045637388 C3 -0.0094750000 2 C6_1 C 0.2586248713 0.4962648332 0.9926609572 C3 -0.1201610000 2 H7_1 H 0.1613680916 0.4576456391 0.9026488791 H 0.1201610000 0 O0_1 O 0.1423480331 0.2517981876 1.1794551260 O1 -0.3770620000 2 O1_1 O 0.0379575453 0.2345579155 1.0899323162 O1 -0.3770620000 2 C5_1 C 0.2864873741 0.4823485960 1.0656689319 C3 -0.1201610000 2 H4_1 H 0.2563591819 0.4000479314 1.1612117161 H 0.1201610000 0 H6_1 H 0.2984957971 0.5485529117 0.9614755373 H 0.1201610000 0 H5_1 H 0.3474872646 0.5236054726 1.0915602745 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1055 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3382432555 _cell_length_b 8.3313539696 _cell_length_c 22.6371220696 _cell_angle_alpha 81.2971154174 _cell_angle_beta 89.9860156928 _cell_angle_gamma 63.5510741310 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7462488943 0.4516445386 0.0983298083 S2 -0.0456008000 3 C8_0 C 1.0002007900 0.2963158268 0.1017838756 C3 0.4517458000 2 C11_0 C 0.7676443785 0.4969221797 0.1697712760 C3 0.0995224000 2 N0_0 N 1.0990566908 0.1957855750 0.0588739202 N -0.5066723000 2 C9_0 C 1.0976766956 0.2811800592 0.1571977431 C3 -0.4854364000 2 C1_0 C 0.5874437478 0.6345017673 0.1947335728 C4 -0.1639421000 3 C10_0 C 0.9627044352 0.3956858892 0.1952915991 C3 -0.1193350000 2 C2_0 C 1.0465856600 0.2113596860 -0.0005434164 C3 0.4659746000 2 H0_0 H 1.2391467249 0.0844092764 0.0721549217 H 0.3325750000 0 C0_0 C 1.3094428103 0.1761339281 0.1705959176 C2 0.5043514000 1 H1_0 H 0.6399498732 0.6910196861 0.2279428497 H 0.0677642000 0 H2_0 H 0.4916510813 0.5758137608 0.2167189636 H 0.0677642000 0 H3_0 H 0.4909230857 0.7482094603 0.1597117595 H 0.0677642000 0 H8_0 H 1.0131029296 0.4079045030 0.2388713720 H 0.1201610000 0 C3_0 C 1.1717607609 0.0734968479 -0.0340429554 C3 -0.3694294000 2 C7_0 C 0.8716996962 0.3593970270 -0.0318052209 C3 -0.1393062000 2 N2_0 N 1.4862110829 0.0914555229 0.1816766695 N -0.4826460000 1 N1_0 N 1.3489103396 -0.0873430020 -0.0071562177 N 0.6580224000 2 C4_0 C 1.1243369996 0.0897143774 -0.0954849624 C3 -0.0094750000 2 C6_0 C 0.8263001761 0.3709435502 -0.0921240519 C3 -0.1201610000 2 H7_0 H 0.7715977254 0.4691020236 -0.0090541701 H 0.1201610000 0 O0_0 O 1.4409720309 -0.2098759082 -0.0369938778 O1 -0.3770620000 2 O1_0 O 1.4086612433 -0.1024784837 0.0469922573 O1 -0.3770620000 2 C5_0 C 0.9529080653 0.2372523267 -0.1246934350 C3 -0.1201610000 2 H4_0 H 1.2283645908 -0.0151286619 -0.1192762073 H 0.1201610000 0 H6_0 H 0.6904196187 0.4886790555 -0.1142861179 H 0.1201610000 0 H5_0 H 0.9184106453 0.2506433650 -0.1725074150 H 0.1201610000 0 H4_1 H 0.4716227509 0.2919570479 0.2642161615 H 0.1201610000 0 C4_1 C 0.5368355776 0.2292088954 0.3097528384 C3 -0.0094750000 2 C3_1 C 0.4377131268 0.3187663417 0.3569164192 C3 -0.3694294000 2 C5_1 C 0.7092034997 0.0642741583 0.3212351314 C3 -0.1201610000 2 N1_1 N 0.2575172215 0.4866976576 0.3404410279 N 0.6580224000 2 C2_1 C 0.5160126776 0.2414946624 0.4181935358 C3 0.4659746000 2 C6_1 C 0.7864189584 -0.0137432876 0.3809747157 C3 -0.1201610000 2 H5_1 H 0.7808150817 -0.0053277997 0.2843079535 H 0.1201610000 0 O0_1 O 0.1567165009 0.5696297540 0.3810985156 O1 -0.3770620000 2 O1_1 O 0.2007831592 0.5501669680 0.2861332700 O1 -0.3770620000 2 N0_1 N 0.4191976302 0.3303095677 0.4635759575 N -0.5066723000 2 C7_1 C 0.6935409282 0.0726738839 0.4280164387 C3 -0.1393062000 2 H6_1 H 0.9198334293 -0.1458812260 0.3908349403 H 0.1201610000 0 C8_1 C 0.4629922746 0.2910914919 0.5243747898 C3 0.4517458000 2 H0_1 H 0.2858582504 0.4460640906 0.4474209155 H 0.3325750000 0 H7_1 H 0.7595918080 0.0038152770 0.4731393730 H 0.1201610000 0 S0_1 S 0.6741126907 0.1118306959 0.5642090263 S2 -0.0456008000 3 C9_1 C 0.3361715161 0.4000350802 0.5637601910 C3 -0.4854364000 2 C11_1 C 0.5955014003 0.1782199595 0.6325282336 C3 0.0995224000 2 C0_1 C 0.1569677083 0.5612157148 0.5435221403 C2 0.5043514000 1 C10_1 C 0.4133731068 0.3329639079 0.6249635984 C3 -0.1193350000 2 C1_1 C 0.7257174979 0.0703023314 0.6887594490 C4 -0.1639421000 3 N2_1 N 0.0112406364 0.6968949072 0.5254467017 N -0.4826460000 1 H8_1 H 0.3339098348 0.3987699734 0.6616601192 H 0.1201610000 0 H1_1 H 0.6299202686 0.0636984478 0.7253162529 H 0.0677642000 0 H2_1 H 0.8286333051 -0.0696769149 0.6832580197 H 0.0677642000 0 H3_1 H 0.8205711000 0.1319492917 0.7024367816 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1056 _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 13.2191455434 _cell_length_b 9.3731557512 _cell_length_c 19.6387213439 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.6137886833 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1941866305 -0.7492375539 -0.9839305361 S2 -0.0456008000 3 C8_0 C 0.2859290156 -0.6399994777 -0.9607472531 C3 0.4517458000 2 C11_0 C 0.2791668891 -0.8024568039 -1.0612143488 C3 0.0995224000 2 N0_0 N 0.2729290590 -0.5536119646 -0.9031016083 N -0.5066723000 2 C9_0 C 0.3803446016 -0.6482003836 -1.0111210051 C3 -0.4854364000 2 C1_0 C 0.2452795558 -0.9046102231 -1.1094730673 C4 -0.1639421000 3 C10_0 C 0.3746263356 -0.7405236136 -1.0678994948 C3 -0.1193350000 2 C2_0 C 0.1930907473 -0.5390581265 -0.8451827655 C3 0.4659746000 2 H0_0 H 0.3366271295 -0.4927582463 -0.8988524297 H 0.3325750000 0 C0_0 C 0.4698042569 -0.5732682397 -1.0046192303 C2 0.5043514000 1 H1_0 H 0.3029543284 -0.9061148970 -1.1595087527 H 0.0677642000 0 H2_0 H 0.1701272190 -0.8749954545 -1.1201633227 H 0.0677642000 0 H3_0 H 0.2363238711 -1.0127642668 -1.0874333867 H 0.0677642000 0 H8_0 H 0.4398578991 -0.7603397654 -1.1120485726 H 0.1201610000 0 C3_0 C 0.2070116811 -0.4533130703 -0.7874362353 C3 -0.3694294000 2 C7_0 C 0.0955408097 -0.6066544577 -0.8376550855 C3 -0.1393062000 2 N2_0 N 0.5435842562 -0.5103173460 -0.9981552827 N -0.4826460000 1 N1_0 N 0.3028116920 -0.3818964725 -0.7870803191 N 0.6580224000 2 C4_0 C 0.1265236731 -0.4378330872 -0.7270724674 C3 -0.0094750000 2 C6_0 C 0.0171484707 -0.5894644034 -0.7778983304 C3 -0.1201610000 2 H7_0 H 0.0803327135 -0.6739266459 -0.8792431035 H 0.1201610000 0 O0_0 O 0.3152295903 -0.3284064241 -0.7313515658 O1 -0.3770620000 2 O1_0 O 0.3728191450 -0.3733762435 -0.8432535682 O1 -0.3770620000 2 C5_0 C 0.0318968754 -0.5041540491 -0.7221921626 C3 -0.1201610000 2 H4_0 H 0.1423445424 -0.3737001895 -0.6845934970 H 0.1201610000 0 H6_0 H -0.0561125005 -0.6455473200 -0.7743801621 H 0.1201610000 0 H5_0 H -0.0300105599 -0.4904915752 -0.6753391787 H 0.1201610000 0 H6_1 H -0.0004547965 -0.5958248573 -1.0368514185 H 0.1201610000 0 C6_1 C -0.0728334482 -0.6547229125 -1.0323173984 C3 -0.1201610000 2 C5_1 C -0.0846027405 -0.7496103111 -1.0854248435 C3 -0.1201610000 2 C7_1 C -0.1525242774 -0.6332642649 -0.9737075048 C3 -0.1393062000 2 C4_1 C -0.1781487607 -0.8192552616 -1.0796708909 C3 -0.0094750000 2 H5_1 H -0.0208079036 -0.7686735060 -1.1306860869 H 0.1201610000 0 C2_1 C -0.2487187176 -0.7052688343 -0.9648226885 C3 0.4659746000 2 H7_1 H -0.1393957543 -0.5593386139 -0.9339591051 H 0.1201610000 0 C3_1 C -0.2604465966 -0.7978721498 -1.0207902933 C3 -0.3694294000 2 H4_1 H -0.1911165730 -0.8929661727 -1.1196052473 H 0.1201610000 0 N0_1 N -0.3286850061 -0.6901547115 -0.9070215322 N -0.5066723000 2 N1_1 N -0.3549362211 -0.8732523218 -1.0204029526 N 0.6580224000 2 C8_1 C -0.3433137187 -0.6014945628 -0.8500695157 C3 0.4517458000 2 H0_1 H -0.3917665966 -0.7527019980 -0.9110272005 H 0.3325750000 0 O0_1 O -0.4275032287 -0.8742321006 -0.9653960556 O1 -0.3770620000 2 O1_1 O -0.3637950010 -0.9375633447 -1.0744072848 O1 -0.3770620000 2 S0_1 S -0.2536542316 -0.4875825640 -0.8273598259 S2 -0.0456008000 3 C9_1 C -0.4383776471 -0.5936395828 -0.8003354264 C3 -0.4854364000 2 C11_1 C -0.3413013625 -0.4302004844 -0.7518227892 C3 0.0995224000 2 C0_1 C -0.5262184713 -0.6732527402 -0.8060607772 C2 0.5043514000 1 C10_1 C -0.4355272072 -0.4958738771 -0.7450726358 C3 -0.1193350000 2 C1_1 C -0.3112885411 -0.3211604687 -0.7049575775 C4 -0.1639421000 3 N2_1 N -0.5986975023 -0.7401760143 -0.8116595460 N -0.4826460000 1 H8_1 H -0.5026194153 -0.4733735148 -0.7025825708 H 0.1201610000 0 H1_1 H -0.2363219988 -0.3453159141 -0.6927380198 H 0.0677642000 0 H2_1 H -0.3708891434 -0.3161266011 -0.6557876237 H 0.0677642000 0 H3_1 H -0.3039904387 -0.2146847166 -0.7287479162 H 0.0677642000 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 3.8912911032 _cell_length_b 31.5931189175 _cell_length_c 19.9268514823 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.4012562313 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1789018243 0.9317911693 0.8280202870 S2 -0.0456008000 3 C8_0 C -0.2895857328 0.9838256882 0.8066829462 C3 0.4517458000 2 C11_0 C 0.0768253381 0.9452610431 0.9088440801 C3 0.0995224000 2 N0_0 N -0.5138771063 0.9982991332 0.7476570170 N -0.5066723000 2 C9_0 C -0.1268473471 1.0107951152 0.8607697251 C3 -0.4854364000 2 C1_0 C 0.2527686907 0.9115496329 0.9571863790 C4 -0.1639421000 3 C10_0 C 0.0797404463 0.9881813283 0.9181948314 C3 -0.1193350000 2 C2_0 C -0.6847860741 0.9777976489 0.6885967630 C3 0.4659746000 2 H0_0 H -0.5829186430 1.0300615498 0.7464107573 H 0.3325750000 0 C0_0 C -0.1741960527 1.0550184496 0.8583298955 C2 0.5043514000 1 H1_0 H 0.0609300592 0.8937006309 0.9788877686 H 0.0677642000 0 H2_0 H 0.4438481898 0.9258710439 1.0004791408 H 0.0677642000 0 H3_0 H 0.3898372669 0.8886849865 0.9309935816 H 0.0677642000 0 H8_0 H 0.2231014576 1.0037818236 0.9649854671 H 0.1201610000 0 C3_0 C -0.9311097475 1.0004077338 0.6361531619 C3 -0.3694294000 2 C7_0 C -0.6299594218 0.9347337287 0.6752748951 C3 -0.1393062000 2 N2_0 N -0.2181512407 1.0917293001 0.8560437147 N -0.4826460000 1 N1_0 N -1.0314198303 1.0434500037 0.6444320286 N 0.6580224000 2 C4_0 C -1.0955185074 0.9805382500 0.5740021430 C3 -0.0094750000 2 C6_0 C -0.7971745738 0.9157298238 0.6137349592 C3 -0.1201610000 2 H7_0 H -0.4450308360 0.9158400506 0.7126926961 H 0.1201610000 0 O0_0 O -0.8740570522 1.0642325845 0.6969293561 O1 -0.3770620000 2 O1_0 O -1.2761660397 1.0594770276 0.5999136047 O1 -0.3770620000 2 C5_0 C -1.0296754666 0.9386354469 0.5621306547 C3 -0.1201610000 2 H4_0 H -1.2752197850 0.9995478976 0.5360127944 H 0.1201610000 0 H6_0 H -0.7398896709 0.8826762914 0.6054662533 H 0.1201610000 0 H5_0 H -1.1588326667 0.9237339478 0.5136267077 H 0.1201610000 0 N2_1 N -0.5626083870 0.8351978862 0.8437375831 N -0.4826460000 1 C0_1 C -0.5357216916 0.7984417691 0.8389847724 C2 0.5043514000 1 C9_1 C -0.5072342244 0.7541287475 0.8341554448 C3 -0.4854364000 2 C8_1 C -0.6813907380 0.7306084074 0.7764842889 C3 0.4517458000 2 C10_1 C -0.3090743353 0.7280571075 0.8879228133 C3 -0.1193350000 2 S0_1 S -0.5922791111 0.6772905243 0.7904121129 S2 -0.0456008000 3 N0_1 N -0.8873135245 0.7492486910 0.7188068761 N -0.5066723000 2 C11_1 C -0.3302924239 0.6857919811 0.8727411098 C3 0.0995224000 2 H8_1 H -0.1595210615 0.7407961664 0.9366221844 H 0.1201610000 0 C2_1 C -1.0914214447 0.7327313507 0.6591661607 C3 0.4659746000 2 H0_1 H -0.9035516047 0.7820482270 0.7190495186 H 0.3325750000 0 C1_1 C -0.1686142030 0.6494058004 0.9162934416 C4 -0.1639421000 3 C3_1 C -1.2843646140 0.7604167312 0.6065910987 C3 -0.3694294000 2 C7_1 C -1.1254284284 0.6888763905 0.6454935220 C3 -0.1393062000 2 H1_1 H 0.0015674197 0.6611314275 0.9644804061 H 0.0677642000 0 H2_1 H -0.3720381366 0.6288850088 0.9292200994 H 0.0677642000 0 H3_1 H -0.0094603608 0.6294817627 0.8899533142 H 0.0677642000 0 N1_1 N -1.2764692828 0.8056150227 0.6132252293 N 0.6580224000 2 C4_1 C -1.4940167437 0.7440228631 0.5449686571 C3 -0.0094750000 2 C6_1 C -1.3344508841 0.6735056855 0.5846163795 C3 -0.1201610000 2 H7_1 H -0.9842079086 0.6659196004 0.6823594166 H 0.1201610000 0 O0_1 O -1.4480132021 0.8276765018 0.5649389361 O1 -0.3770620000 2 O1_1 O -1.0959247461 0.8223917284 0.6679328827 O1 -0.3770620000 2 C5_1 C -1.5207043722 0.7009546364 0.5334672009 C3 -0.1201610000 2 H4_1 H -1.6304116560 0.7666995609 0.5070128949 H 0.1201610000 0 H6_1 H -1.3524846289 0.6393373120 0.5777684420 H 0.1201610000 0 H5_1 H -1.6835942059 0.6885861117 0.4855237451 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1058 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4124793752 _cell_length_b 11.6444897329 _cell_length_c 12.9213914126 _cell_angle_alpha 73.1464025172 _cell_angle_beta 97.0745117295 _cell_angle_gamma 96.9303635663 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1346384327 0.6950939552 0.5803661251 S2 -0.0456008000 3 C8_0 C 0.0522707508 0.6944790751 0.6968004648 C3 0.4517458000 2 C11_0 C 0.1671321923 0.8513067053 0.5387402564 C3 0.0995224000 2 N0_0 N -0.0097203395 0.5964355253 0.7729816240 N -0.5066723000 2 C9_0 C 0.0528522508 0.8132875948 0.7026721902 C3 -0.4854364000 2 C1_0 C 0.2436746757 0.9154121935 0.4370424651 C4 -0.1639421000 3 C10_0 C 0.1172605173 0.9006319906 0.6118218766 C3 -0.1193350000 2 C2_0 C -0.0283529141 0.4757386362 0.7808108604 C3 0.4659746000 2 H0_0 H -0.0591325364 0.6137100895 0.8359858874 H 0.3325750000 0 C0_0 C -0.0046330493 0.8464473660 0.7867933972 C2 0.5043514000 1 H1_0 H 0.2082850080 1.0078174399 0.4081243225 H 0.0677642000 0 H2_0 H 0.2074820549 0.8715743655 0.3722453096 H 0.0677642000 0 H3_0 H 0.3756112536 0.9189608669 0.4501545106 H 0.0677642000 0 H8_0 H 0.1283675100 0.9969482037 0.6027730006 H 0.1201610000 0 C3_0 C -0.1102599872 0.3928846821 0.8674965684 C3 -0.3694294000 2 C7_0 C 0.0287002212 0.4259889071 0.7063059737 C3 -0.1393062000 2 N2_0 N -0.0507620703 0.8805389600 0.8537331929 N -0.4826460000 1 N1_0 N -0.1751362466 0.4301808358 0.9488296601 N 0.6580224000 2 C4_0 C -0.1325082617 0.2689500448 0.8759844989 C3 -0.0094750000 2 C6_0 C 0.0045448003 0.3038141216 0.7160717649 C3 -0.1201610000 2 H7_0 H 0.0942800948 0.4823769508 0.6394993526 H 0.1201610000 0 O0_0 O -0.2440394989 0.3531065230 1.0220832827 O1 -0.3770620000 2 O1_0 O -0.1621465813 0.5411823549 0.9448995248 O1 -0.3770620000 2 C5_0 C -0.0767058202 0.2238667994 0.8009048769 C3 -0.1201610000 2 H4_0 H -0.1936634646 0.2106024098 0.9441032209 H 0.1201610000 0 H6_0 H 0.0524773988 0.2708647709 0.6564397614 H 0.1201610000 0 H5_0 H -0.0921502390 0.1274002131 0.8094065506 H 0.1201610000 0 N2_1 N -0.2610441000 0.5670504414 0.4919208044 N -0.4826460000 1 C0_1 C -0.3193420989 0.5941796586 0.5582459974 C2 0.5043514000 1 C9_1 C -0.3881024216 0.6240355766 0.6400727680 C3 -0.4854364000 2 C8_1 C -0.4634356666 0.5364081840 0.7232218490 C3 0.4517458000 2 C10_1 C -0.3905525497 0.7431552103 0.6484086801 C3 -0.1193350000 2 S0_1 S -0.5332762303 0.6036905322 0.8092413454 S2 -0.0456008000 3 N0_1 N -0.4781648455 0.4163149562 0.7296510755 N -0.5066723000 2 C11_1 C -0.4634750724 0.7474409769 0.7362765022 C3 0.0995224000 2 H8_1 H -0.3424344962 0.8220541009 0.5885760425 H 0.1201610000 0 C2_1 C -0.5595806258 0.3198673399 0.7962962100 C3 0.4659746000 2 H0_1 H -0.4348379763 0.3927626618 0.6676315879 H 0.3325750000 0 C1_1 C -0.4883064683 0.8537379952 0.7729576820 C4 -0.1639421000 3 C3_1 C -0.5927564458 0.2087541901 0.7675882427 C3 -0.3694294000 2 C7_1 C -0.6191974526 0.3240624550 0.8925914109 C3 -0.1393062000 2 H1_1 H -0.5476010047 0.9220485645 0.7065911330 H 0.0677642000 0 H2_1 H -0.3727397524 0.8966260602 0.7993283042 H 0.0677642000 0 H3_1 H -0.5630908785 0.8277980760 0.8413449502 H 0.0677642000 0 N1_1 N -0.5486736743 0.1968755824 0.6682310524 N 0.6580224000 2 C4_1 C -0.6783921101 0.1087650683 0.8338799561 C3 -0.0094750000 2 C6_1 C -0.7034347242 0.2249150571 0.9563796257 C3 -0.1201610000 2 H7_1 H -0.5982999149 0.4057845244 0.9187363434 H 0.1201610000 0 O0_1 O -0.4412482043 0.2710565030 0.6188418839 O1 -0.3770620000 2 O1_1 O -0.6177313768 0.1133580655 0.6314870635 O1 -0.3770620000 2 C5_1 C -0.7322739836 0.1157727436 0.9283196588 C3 -0.1201610000 2 H4_1 H -0.7014345226 0.0269620800 0.8079000140 H 0.1201610000 0 H6_1 H -0.7499505839 0.2320215539 1.0290145179 H 0.1201610000 0 H5_1 H -0.8000080596 0.0389369948 0.9792041495 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1059 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4694376934 _cell_length_b 8.2598769060 _cell_length_c 22.2895678070 _cell_angle_alpha 93.2971522812 _cell_angle_beta 85.4424365100 _cell_angle_gamma 63.1938557682 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2741947569 0.9002642278 0.0573318204 S2 -0.0456008000 3 C8_0 C 0.2437795887 1.0838696631 0.0183687602 C3 0.4517458000 2 C11_0 C 0.2739591075 1.0103205660 0.1261245883 C3 0.0995224000 2 N0_0 N 0.2342830780 1.0943949476 -0.0424921327 N -0.5066723000 2 C9_0 C 0.2350191132 1.2261319517 0.0582320946 C3 -0.4854364000 2 C1_0 C 0.2944186760 0.9145354282 0.1818178600 C4 -0.1639421000 3 C10_0 C 0.2512401794 1.1819185014 0.1192399818 C3 -0.1193350000 2 C2_0 C 0.2469207834 0.9712088397 -0.0884480343 C3 0.4659746000 2 H0_0 H 0.2139347830 1.2165067459 -0.0581397401 H 0.3325750000 0 C0_0 C 0.2221895898 1.3894556392 0.0382956981 C2 0.5043514000 1 H1_0 H 0.1506182326 0.9182857104 0.1995301690 H 0.0677642000 0 H2_0 H 0.3410680534 0.9795590573 0.2174551529 H 0.0677642000 0 H3_0 H 0.4077751780 0.7705659991 0.1731853693 H 0.0677642000 0 H8_0 H 0.2480104553 1.2756374709 0.1561790186 H 0.1201610000 0 C3_0 C 0.2319553577 1.0191170425 -0.1494288133 C3 -0.3694294000 2 C7_0 C 0.2722778319 0.7944108702 -0.0794067865 C3 -0.1393062000 2 N2_0 N 0.2152564756 1.5223011887 0.0202491009 N -0.4826460000 1 N1_0 N 0.1897955678 1.1979709086 -0.1646123095 N 0.6580224000 2 C4_0 C 0.2547989236 0.8909177778 -0.1976076300 C3 -0.0094750000 2 C6_0 C 0.2892347485 0.6721490374 -0.1272422805 C3 -0.1201610000 2 H7_0 H 0.2764276482 0.7498709911 -0.0343472086 H 0.1201610000 0 O0_0 O 0.1469743877 1.2394366471 -0.2164449090 O1 -0.3770620000 2 O1_0 O 0.1953475626 1.3115473961 -0.1249735439 O1 -0.3770620000 2 C5_0 C 0.2845792286 0.7180193292 -0.1870827688 C3 -0.1201610000 2 H4_0 H 0.2505339799 0.9327832278 -0.2430365754 H 0.1201610000 0 H6_0 H 0.3038617466 0.5391394190 -0.1176704169 H 0.1201610000 0 H5_0 H 0.3008222327 0.6200021231 -0.2245700537 H 0.1201610000 0 H1_1 H 0.1833604414 0.6723232882 0.2646626959 H 0.0677642000 0 C1_1 C 0.2676613711 0.6388244464 0.3041048024 C4 -0.1639421000 3 C11_1 C 0.1261458650 0.7303975008 0.3605345556 C3 0.0995224000 2 H2_1 H 0.3861569750 0.6832010213 0.2989370922 H 0.0677642000 0 H3_1 H 0.3429368455 0.4896434844 0.3038359807 H 0.0677642000 0 S0_1 S 0.1875855634 0.6410321058 0.4289253203 S2 -0.0456008000 3 C10_1 C -0.0566915466 0.8833372729 0.3681539011 C3 -0.1193350000 2 C8_1 C -0.0322804502 0.8084372907 0.4687612747 C3 0.4517458000 2 C9_1 C -0.1485274522 0.9308386052 0.4294476683 C3 -0.4854364000 2 H8_1 H -0.1283020965 0.9588403681 0.3311948451 H 0.1201610000 0 N0_1 N -0.0920228711 0.8276199678 0.5295452591 N -0.5066723000 2 C0_1 C -0.3329664980 1.0849376104 0.4502081528 C2 0.5043514000 1 C2_1 C -0.0114957766 0.7195880996 0.5744022914 C3 0.4659746000 2 H0_1 H -0.2277792308 0.9397745837 0.5456013397 H 0.3325750000 0 N2_1 N -0.4836756755 1.2140249247 0.4691378907 N -0.4826460000 1 C3_1 C -0.1198463905 0.7636717427 0.6340499070 C3 -0.3694294000 2 C7_1 C 0.1754718629 0.5598706231 0.5651469290 C3 -0.1393062000 2 N1_1 N -0.3161405472 0.9149862758 0.6486650342 N 0.6580224000 2 C4_1 C -0.0387263121 0.6542560152 0.6807165503 C3 -0.0094750000 2 C6_1 C 0.2514229988 0.4535588017 0.6115618805 C3 -0.1201610000 2 H7_1 H 0.2640679272 0.5146938427 0.5208942363 H 0.1201610000 0 O0_1 O -0.4205278262 0.9256855667 0.6969252777 O1 -0.3770620000 2 O1_1 O -0.3808475982 1.0359483044 0.6124612867 O1 -0.3770620000 2 C5_1 C 0.1460568590 0.5006533666 0.6701211463 C3 -0.1201610000 2 H4_1 H -0.1272767709 0.6939343087 0.7249878460 H 0.1201610000 0 H6_1 H 0.3940725199 0.3295426731 0.6018751988 H 0.1201610000 0 H5_1 H 0.2052022308 0.4145516961 0.7062088926 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1060 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9765276449 _cell_length_b 17.3540873433 _cell_length_c 34.6287906492 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0786522889 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1879919929 0.1596460456 -0.3196594324 S2 -0.0456008000 3 C8_0 C -1.2609557806 0.2403477487 -0.2927430761 C3 0.4517458000 2 C11_0 C -1.0004909225 0.1088366276 -0.2792838712 C3 0.0995224000 2 N0_0 N -1.4260692883 0.3063543239 -0.3058704259 N -0.5066723000 2 C9_0 C -1.1353468289 0.2281494089 -0.2535197750 C3 -0.4854364000 2 C1_0 C -0.8822702352 0.0281650556 -0.2837120625 C4 -0.1639421000 3 C10_0 C -0.9915546195 0.1531334211 -0.2464960291 C3 -0.1193350000 2 C2_0 C -1.5614822118 0.3298626958 -0.3423357397 C3 0.4659746000 2 H0_0 H -1.4790931315 0.3458132847 -0.2848574825 H 0.3325750000 0 C0_0 C -1.1597742878 0.2847391051 -0.2247644501 C2 0.5043514000 1 H1_0 H -1.0940502664 -0.0126269453 -0.2894756146 H 0.0677642000 0 H2_0 H -0.7298012050 0.0094958861 -0.2568213978 H 0.0677642000 0 H3_0 H -0.7253765057 0.0224954136 -0.3075682698 H 0.0677642000 0 H8_0 H -0.8890674847 0.1322910220 -0.2178247400 H 0.1201610000 0 C3_0 C -1.7541706428 0.3999386346 -0.3469363733 C3 -0.3694294000 2 C7_0 C -1.5202311151 0.2890664292 -0.3767368260 C3 -0.1393062000 2 N2_0 N -1.1852453616 0.3320894671 -0.2011649031 N -0.4826460000 1 N1_0 N -1.8284668311 0.4453648252 -0.3144609489 N 0.6580224000 2 C4_0 C -1.8859420152 0.4263452259 -0.3841297180 C3 -0.0094750000 2 C6_0 C -1.6527033993 0.3161386072 -0.4131026921 C3 -0.1201610000 2 H7_0 H -1.3707560390 0.2364572614 -0.3751538552 H 0.1201610000 0 O0_0 O -2.0186083897 0.5025602853 -0.3202966139 O1 -0.3770620000 2 O1_0 O -1.7023547010 0.4265073466 -0.2803511534 O1 -0.3770620000 2 C5_0 C -1.8355283793 0.3855827524 -0.4171596530 C3 -0.1201610000 2 H4_0 H -2.0318029880 0.4794920814 -0.3858469621 H 0.1201610000 0 H6_0 H -1.6098866901 0.2828203374 -0.4387388094 H 0.1201610000 0 H5_0 H -1.9369085557 0.4064413711 -0.4459110522 H 0.1201610000 0 H2_1 H -1.6695044475 0.0672362016 -0.3720034378 H 0.0677642000 0 C1_1 C -1.8110357772 0.0710053209 -0.4012932892 C4 -0.1639421000 3 C11_1 C -1.8403870231 -0.0052871299 -0.4211309857 C3 0.0995224000 2 H1_1 H -1.6796794394 0.1114834900 -0.4186312823 H 0.0677642000 0 H3_1 H -2.0607311885 0.0958900611 -0.3983973114 H 0.0677642000 0 S0_1 S -1.9989576499 -0.0848313250 -0.3987837354 S2 -0.0456008000 3 C10_1 C -1.7557872812 -0.0243881972 -0.4569549814 C3 -0.1193350000 2 C8_1 C -1.9610663480 -0.1443078021 -0.4380204597 C3 0.4517458000 2 C9_1 C -1.8197806404 -0.1032756008 -0.4671035588 C3 -0.4854364000 2 H8_1 H -1.6488609223 0.0169115158 -0.4756010022 H 0.1201610000 0 N0_1 N -2.0528106278 -0.2200274897 -0.4422107472 N -0.5066723000 2 C0_1 C -1.7406488865 -0.1384962016 -0.5015152740 C2 0.5043514000 1 C2_1 C -2.2031239845 -0.2697205445 -0.4187813614 C3 0.4659746000 2 H0_1 H -2.0168360872 -0.2465854393 -0.4683347215 H 0.3325750000 0 N2_1 N -1.6682106856 -0.1688680514 -0.5295837226 N -0.4826460000 1 C3_1 C -2.2852934829 -0.3465098208 -0.4318721470 C3 -0.3694294000 2 C7_1 C -2.2829038457 -0.2496805027 -0.3814664246 C3 -0.1393062000 2 N1_1 N -2.2010210955 -0.3761750446 -0.4684113846 N 0.6580224000 2 C4_1 C -2.4456545862 -0.3979786049 -0.4087988346 C3 -0.0094750000 2 C6_1 C -2.4393303862 -0.3015521476 -0.3590903160 C3 -0.1201610000 2 H7_1 H -2.2182664005 -0.1931216048 -0.3692644061 H 0.1201610000 0 O0_1 O -2.2612848214 -0.4444760183 -0.4769450263 O1 -0.3770620000 2 O1_1 O -2.0622158645 -0.3314090752 -0.4908057260 O1 -0.3770620000 2 C5_1 C -2.5239060923 -0.3761240033 -0.3725665435 C3 -0.1201610000 2 H4_1 H -2.5069945852 -0.4550781084 -0.4206500503 H 0.1201610000 0 H6_1 H -2.4994644046 -0.2826135975 -0.3307545323 H 0.1201610000 0 H5_1 H -2.6517924059 -0.4158648245 -0.3549159459 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1061 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.4810107708 _cell_length_b 8.5151423959 _cell_length_c 42.3394287122 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.1088854686 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0726018343 -0.0294244508 -0.5850513634 S2 -0.0456008000 3 C8_0 C -0.1069555354 0.1612387109 -0.5757325884 C3 0.4517458000 2 C11_0 C -0.0695702864 -0.0854454192 -0.5456769033 C3 0.0995224000 2 N0_0 N -0.1140817801 0.2842398475 -0.5966143199 N -0.5066723000 2 C9_0 C -0.1181523459 0.1780651771 -0.5428572135 C3 -0.4854364000 2 C1_0 C -0.0429252427 -0.2490913371 -0.5368727150 C4 -0.1639421000 3 C10_0 C -0.0959428446 0.0370152790 -0.5262553089 C3 -0.1193350000 2 C2_0 C -0.1256681131 0.2854029228 -0.6286753938 C3 0.4659746000 2 H0_0 H -0.1081620117 0.3965972350 -0.5876627284 H 0.3325750000 0 C0_0 C -0.1497835546 0.3174786139 -0.5277397560 C2 0.5043514000 1 H1_0 H -0.1020492837 -0.3325459695 -0.5422583746 H 0.0677642000 0 H2_0 H -0.0312679834 -0.2553388072 -0.5113912854 H 0.0677642000 0 H3_0 H 0.0250314395 -0.2885082750 -0.5495078509 H 0.0677642000 0 H8_0 H -0.1011434776 0.0276281570 -0.5006620345 H 0.1201610000 0 C3_0 C -0.1249688886 0.4303543526 -0.6460331772 C3 -0.3694294000 2 C7_0 C -0.1400217079 0.1467398783 -0.6462647922 C3 -0.1393062000 2 N2_0 N -0.1771933104 0.4319871194 -0.5148054652 N -0.4826460000 1 N1_0 N -0.1125289071 0.5803035360 -0.6312634086 N 0.6580224000 2 C4_0 C -0.1375836748 0.4311698211 -0.6788743282 C3 -0.0094750000 2 C6_0 C -0.1513434795 0.1503456591 -0.6786052528 C3 -0.1201610000 2 H7_0 H -0.1436724524 0.0337359202 -0.6342903886 H 0.1201610000 0 O0_0 O -0.1185864973 0.7024400950 -0.6473139935 O1 -0.3770620000 2 O1_0 O -0.0955492374 0.5855716499 -0.6019886536 O1 -0.3770620000 2 C5_0 C -0.1499155000 0.2929005354 -0.6952812667 C3 -0.1201610000 2 H4_0 H -0.1383755790 0.5441485629 -0.6908069621 H 0.1201610000 0 H6_0 H -0.1633170177 0.0405064356 -0.6911069082 H 0.1201610000 0 H5_0 H -0.1605105956 0.2960297398 -0.7206360669 H 0.1201610000 0 H7_1 H 0.1651212018 0.0224893686 -0.6075870247 H 0.1201610000 0 C7_1 C 0.1623921909 0.1352148660 -0.5954715243 C3 -0.1393062000 2 C2_1 C 0.1473533690 0.2743241576 -0.6128416571 C3 0.4659746000 2 C6_1 C 0.1756604782 0.1384755802 -0.5632152935 C3 -0.1201610000 2 N0_1 N 0.1343345689 0.2741103886 -0.6448256096 N -0.5066723000 2 C3_1 C 0.1476555929 0.4191104944 -0.5954016984 C3 -0.3694294000 2 C5_1 C 0.1747019528 0.2807149475 -0.5464339070 C3 -0.1201610000 2 H6_1 H 0.1887223670 0.0284457439 -0.5508988575 H 0.1201610000 0 C8_1 C 0.1279399673 0.1523729323 -0.6660306892 C3 0.4517458000 2 H0_1 H 0.1285684030 0.3869578930 -0.6535718688 H 0.3325750000 0 N1_1 N 0.1358312762 0.5693220372 -0.6101591286 N 0.6580224000 2 C4_1 C 0.1613403414 0.4194394343 -0.5626134545 C3 -0.0094750000 2 H5_1 H 0.1858381705 0.2839799692 -0.5211067347 H 0.1201610000 0 S0_1 S 0.0920244030 -0.0384441769 -0.6575670985 S2 -0.0456008000 3 C9_1 C 0.1415145669 0.1717253654 -0.6987840048 C3 -0.4854364000 2 O0_1 O 0.1434437917 0.6913986373 -0.5941814879 O1 -0.3770620000 2 O1_1 O 0.1179678040 0.5750536135 -0.6393884074 O1 -0.3770620000 2 H4_1 H 0.1622257791 0.5314113856 -0.5503010112 H 0.1201610000 0 C11_1 C 0.0924894409 -0.0913362087 -0.6971983369 C3 0.0995224000 2 C0_1 C 0.1776296676 0.3110040336 -0.7129052565 C2 0.5043514000 1 C10_1 C 0.1200104908 0.0325214340 -0.7160991198 C3 -0.1193350000 2 C1_1 C 0.0687759397 -0.2549659289 -0.7068075526 C4 -0.1639421000 3 N2_1 N 0.2097567192 0.4249750678 -0.7249475604 N -0.4826460000 1 H8_1 H 0.1292539608 0.0236861542 -0.7416509917 H 0.1201610000 0 H1_1 H 0.1239461989 -0.3390020769 -0.6985798818 H 0.0677642000 0 H2_1 H 0.0690689902 -0.2621389397 -0.7326778431 H 0.0677642000 0 H3_1 H -0.0041420490 -0.2924659899 -0.6972097970 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1062 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.4634939420 _cell_length_b 7.0239484287 _cell_length_c 19.2500571212 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.2241146559 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9526737246 0.7015166566 0.0978220320 S2 -0.0456008000 3 C8_0 C -0.9773392114 0.6493494348 0.1751027318 C3 0.4517458000 2 C11_0 C -1.0472057191 0.7260723212 0.0433600619 C3 0.0995224000 2 N0_0 N -0.9300394314 0.6219962037 0.2449536891 N -0.5066723000 2 C9_0 C -1.0570249754 0.6511337782 0.1582829640 C3 -0.4854364000 2 C1_0 C -1.0659014805 0.7861495405 -0.0346645750 C4 -0.1639421000 3 C10_0 C -1.0955449902 0.6941968259 0.0834422037 C3 -0.1193350000 2 C2_0 C -0.8527905836 0.5988628851 0.2732416419 C3 0.4659746000 2 H0_0 H -0.9547493592 0.6336371322 0.2864073721 H 0.3325750000 0 C0_0 C -1.0916482636 0.6181351817 0.2127207607 C2 0.5043514000 1 H1_0 H -1.0185625582 0.7634743754 -0.0567462246 H 0.0677642000 0 H2_0 H -1.0803124565 0.9385754811 -0.0403384055 H 0.0677642000 0 H3_0 H -1.1156245686 0.7076618380 -0.0690892077 H 0.0677642000 0 H8_0 H -1.1572688788 0.7039263277 0.0609538504 H 0.1201610000 0 C3_0 C -0.8166145442 0.6072663394 0.3510050271 C3 -0.3694294000 2 C7_0 C -0.8053852968 0.5647930917 0.2295406915 C3 -0.1393062000 2 N2_0 N -1.1167382183 0.5918347178 0.2607758204 N -0.4826460000 1 N1_0 N -0.8581472859 0.6474100830 0.4009555138 N 0.6580224000 2 C4_0 C -0.7373596407 0.5822987230 0.3811915127 C3 -0.0094750000 2 C6_0 C -0.7273800997 0.5426103733 0.2604619392 C3 -0.1201610000 2 H7_0 H -0.8308362140 0.5526615207 0.1705558379 H 0.1201610000 0 O0_0 O -0.9302764898 0.6605444368 0.3771281255 O1 -0.3770620000 2 O1_0 O -0.8229877436 0.6694351330 0.4673728811 O1 -0.3770620000 2 C5_0 C -0.6927836891 0.5515153052 0.3365148410 C3 -0.1201610000 2 H4_0 H -0.7113610215 0.5906592740 0.4401636192 H 0.1201610000 0 H6_0 H -0.6919608801 0.5179903446 0.2254464886 H 0.1201610000 0 H5_0 H -0.6313848354 0.5354887905 0.3601156017 H 0.1201610000 0 H6_1 H -0.8035066645 1.0030631750 0.1644164647 H 0.1201610000 0 C6_1 C -0.7414297216 1.0021037134 0.1813827317 C3 -0.1201610000 2 C5_1 C -0.7019928075 0.9540507712 0.1321770126 C3 -0.1201610000 2 C7_1 C -0.7027095395 1.0506163400 0.2530567456 C3 -0.1393062000 2 C4_1 C -0.6233496410 0.9612651884 0.1554973689 C3 -0.0094750000 2 H5_1 H -0.7326750449 0.9137090095 0.0760743583 H 0.1201610000 0 C2_1 C -0.6223185163 1.0544307754 0.2796038476 C3 0.4659746000 2 H7_1 H -0.7357676764 1.0902091137 0.2886901323 H 0.1201610000 0 C3_1 C -0.5828853201 1.0127010404 0.2278501874 C3 -0.3694294000 2 H4_1 H -0.5914457962 0.9268148829 0.1183146064 H 0.1201610000 0 N0_1 N -0.5827078500 1.0977306225 0.3506754945 N -0.5066723000 2 N1_1 N -0.5015563319 1.0191938632 0.2463960841 N 0.6580224000 2 C8_1 C -0.6064902756 1.1225150785 0.4108335117 C3 0.4517458000 2 H0_1 H -0.5247357960 1.1078011924 0.3588049688 H 0.3325750000 0 O0_1 O -0.4616177028 1.0554768859 0.3118345422 O1 -0.3770620000 2 O1_1 O -0.4708998305 0.9887101850 0.1980838300 O1 -0.3770620000 2 S0_1 S -0.6914966813 1.0474560390 0.4214916099 S2 -0.0456008000 3 C9_1 C -0.5590821207 1.1966599072 0.4771104893 C3 -0.4854364000 2 C11_1 C -0.6636710655 1.1086748768 0.5135051374 C3 0.0995224000 2 C0_1 C -0.4858596783 1.2689645360 0.4847553429 C2 0.5043514000 1 C10_1 C -0.5921993054 1.1866517333 0.5347256929 C3 -0.1193350000 2 C1_1 C -0.7150254253 1.0713811872 0.5584765078 C4 -0.1639421000 3 N2_1 N -0.4251274451 1.3283318521 0.4899588802 N -0.4826460000 1 H8_1 H -0.5629347003 1.2347743519 0.5900548102 H 0.1201610000 0 H1_1 H -0.7540659652 0.9523123301 0.5367207902 H 0.0677642000 0 H2_1 H -0.6798786180 1.0350991021 0.6143131012 H 0.0677642000 0 H3_1 H -0.7490600652 1.1976398638 0.5619047433 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1063 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 31.9280973916 _cell_length_b 8.3213392245 _cell_length_c 29.0454735041 _cell_angle_alpha 90.0000000000 _cell_angle_beta 38.4567425324 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4247227635 0.9901934141 -0.8439505737 S2 -0.0456008000 3 C8_0 C 0.4647827158 0.8153583170 -0.8949124755 C3 0.4517458000 2 C11_0 C 0.3524293373 0.8896441495 -0.7643303419 C3 0.0995224000 2 N0_0 N 0.5285964144 0.8005945614 -0.9671976035 N -0.5066723000 2 C9_0 C 0.4225110119 0.6827068403 -0.8504240615 C3 -0.4854364000 2 C1_0 C 0.2936212645 0.9828470519 -0.6962363810 C4 -0.1639421000 3 C10_0 C 0.3589878954 0.7276680634 -0.7765697580 C3 -0.1193350000 2 C2_0 C 0.5747457267 0.9134912963 -1.0207760640 C3 0.4659746000 2 H0_0 H 0.5458072526 0.6849903012 -0.9878723601 H 0.3325750000 0 C0_0 C 0.4425970835 0.5240138717 -0.8774747151 C2 0.5043514000 1 H1_0 H 0.2632135040 1.0307933871 -0.6985454460 H 0.0677642000 0 H2_0 H 0.3092004619 1.0841886071 -0.6879121301 H 0.0677642000 0 H3_0 H 0.2613306874 0.9032259707 -0.6479524934 H 0.0677642000 0 H8_0 H 0.3197700868 0.6415031578 -0.7343281064 H 0.1201610000 0 C3_0 C 0.6357375532 0.8647193401 -1.0956972787 C3 -0.3694294000 2 C7_0 C 0.5648510229 1.0803851800 -1.0068498496 C3 -0.1393062000 2 N2_0 N 0.4612182355 0.3931712942 -0.9012115224 N -0.4826460000 1 N1_0 N 0.6498636957 0.6999776892 -1.1185726814 N 0.6580224000 2 C4_0 C 0.6838107019 0.9782885579 -1.1511392472 C3 -0.0094750000 2 C6_0 C 0.6128518683 1.1906152926 -1.0623748550 C3 -0.1201610000 2 H7_0 H 0.5187920954 1.1276797545 -0.9521763717 H 0.1201610000 0 O0_0 O 0.6164202239 0.5907887184 -1.0698731750 O1 -0.3770620000 2 O1_0 O 0.6947920077 0.6677107932 -1.1857177691 O1 -0.3770620000 2 C5_0 C 0.6733487722 1.1404014468 -1.1348396595 C3 -0.1201610000 2 H4_0 H 0.7291417993 0.9352476151 -1.2071501591 H 0.1201610000 0 H6_0 H 0.6027456607 1.3182982536 -1.0491813732 H 0.1201610000 0 H5_0 H 0.7110167827 1.2269591738 -1.1783923635 H 0.1201610000 0 O1_1 O 0.5435938010 0.9168998782 -0.8578607545 O1 -0.3770620000 2 N1_1 N 0.5091030856 0.7943860645 -0.8210320612 N 0.6580224000 2 O0_1 O 0.4506193182 0.8037399242 -0.7533322759 O1 -0.3770620000 2 C3_1 C 0.5360908085 0.6390383447 -0.8556177903 C3 -0.3694294000 2 C2_1 C 0.4986215954 0.4931311397 -0.8170687847 C3 0.4659746000 2 C4_1 C 0.6015040338 0.6359331279 -0.9304563905 C3 -0.0094750000 2 N0_1 N 0.4335517879 0.4977659635 -0.7450640558 N -0.5066723000 2 C7_1 C 0.5310447857 0.3485465577 -0.8574700459 C3 -0.1393062000 2 C5_1 C 0.6314837256 0.4918526240 -0.9680200734 C3 -0.1201610000 2 H4_1 H 0.6278197489 0.7490497404 -0.9584029693 H 0.1201610000 0 C8_1 C 0.3901788341 0.3758795322 -0.6958884639 C3 0.4517458000 2 H0_1 H 0.4172755252 0.6146467260 -0.7262758731 H 0.3325750000 0 C6_1 C 0.5957802835 0.3480746024 -0.9308147428 C3 -0.1201610000 2 H7_1 H 0.5043282566 0.2347944287 -0.8319396075 H 0.1201610000 0 H5_1 H 0.6817119351 0.4917847487 -1.0262193261 H 0.1201610000 0 S0_1 S 0.4135370844 0.1824407552 -0.7010491141 S2 -0.0456008000 3 C9_1 C 0.3204910516 0.3957992327 -0.6301192968 C3 -0.4854364000 2 H6_1 H 0.6178796366 0.2332416127 -0.9598058468 H 0.1201610000 0 C11_1 C 0.3320648252 0.1288552815 -0.6156165792 C3 0.0995224000 2 C0_1 C 0.2839489606 0.5359176944 -0.6096199018 C2 0.5043514000 1 C10_1 C 0.2887105837 0.2543366466 -0.5852010908 C3 -0.1193350000 2 C1_1 C 0.3167031845 -0.0363939711 -0.5856893861 C4 -0.1639421000 3 N2_1 N 0.2511047123 0.6486309093 -0.5903828341 N -0.4826460000 1 H8_1 H 0.2350480543 0.2475085371 -0.5319122380 H 0.1201610000 0 H1_1 H 0.2637853862 -0.0433903343 -0.5295330317 H 0.0677642000 0 H2_1 H 0.3246249018 -0.1264333944 -0.6195885528 H 0.0677642000 0 H3_1 H 0.3485525660 -0.0696038518 -0.5837078336 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1064 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.7366803145 _cell_length_b 12.3701622790 _cell_length_c 14.2805469464 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.3322397310 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4260437091 0.1400614700 0.3783759925 S2 -0.0456008000 3 C8_0 C -0.3400905994 0.0853464003 0.4563632837 C3 0.4517458000 2 C11_0 C -0.3923476965 0.2721306387 0.4058661116 C3 0.0995224000 2 N0_0 N -0.3208398092 -0.0217168777 0.4726872882 N -0.5066723000 2 C9_0 C -0.2871062511 0.1684880646 0.5019367820 C3 -0.4854364000 2 C1_0 C -0.4469260425 0.3658178828 0.3639254062 C4 -0.1639421000 3 C10_0 C -0.3172460005 0.2736506261 0.4717486727 C3 -0.1193350000 2 C2_0 C -0.3686506255 -0.1143412784 0.4454734012 C3 0.4659746000 2 H0_0 H -0.2589968496 -0.0396033927 0.5140193570 H 0.3325750000 0 C0_0 C -0.2150603489 0.1498572084 0.5729337395 C2 0.5043514000 1 H1_0 H -0.4061308945 0.4059427349 0.3091198911 H 0.0677642000 0 H2_0 H -0.4597937852 0.4258196227 0.4186396276 H 0.0677642000 0 H3_0 H -0.5181324858 0.3416099060 0.3336094436 H 0.0677642000 0 H8_0 H -0.2872639869 0.3480276773 0.5015573167 H 0.1201610000 0 C3_0 C -0.3279762565 -0.2178547716 0.4703497674 C3 -0.3694294000 2 C7_0 C -0.4585626739 -0.1144561295 0.3937246611 C3 -0.1393062000 2 N2_0 N -0.1555908903 0.1364428703 0.6330755530 N -0.4826460000 1 N1_0 N -0.2365863674 -0.2295442766 0.5216045630 N 0.6580224000 2 C4_0 C -0.3770622859 -0.3139874334 0.4456240838 C3 -0.0094750000 2 C6_0 C -0.5052026709 -0.2103916523 0.3699164441 C3 -0.1201610000 2 H7_0 H -0.4937458770 -0.0385493412 0.3738947374 H 0.1201610000 0 O0_0 O -0.1923350199 -0.1452430587 0.5517770613 O1 -0.3770620000 2 O1_0 O -0.2019301820 -0.3211417595 0.5358804652 O1 -0.3770620000 2 C5_0 C -0.4652067999 -0.3109681589 0.3957020392 C3 -0.1201610000 2 H4_0 H -0.3443308712 -0.3899065752 0.4689781693 H 0.1201610000 0 H6_0 H -0.5753316471 -0.2068271596 0.3315406534 H 0.1201610000 0 H5_0 H -0.5043297184 -0.3852441343 0.3782687850 H 0.1201610000 0 O1_1 O -0.6667580457 0.2183503792 0.2974882703 O1 -0.3770620000 2 N1_1 N -0.7066308765 0.1319134509 0.2673158472 N 0.6580224000 2 O0_1 O -0.6670876473 0.0423489809 0.2810407033 O1 -0.3770620000 2 C3_1 C -0.7990069667 0.1379657655 0.2169010633 C3 -0.3694294000 2 C2_1 C -0.8491835437 0.2383872570 0.1998230954 C3 0.4659746000 2 C4_1 C -0.8399067027 0.0397013588 0.1852896022 C3 -0.0094750000 2 N0_1 N -0.8079481436 0.3343921740 0.2284992914 N -0.5066723000 2 C7_1 C -0.9417093629 0.2325700896 0.1533975608 C3 -0.1393062000 2 C5_1 C -0.9293818585 0.0376234930 0.1375305047 C3 -0.1201610000 2 H4_1 H -0.7995716082 -0.0340624130 0.2012605820 H 0.1201610000 0 C8_1 C -0.8363435741 0.4396023027 0.2139211711 C3 0.4517458000 2 H0_1 H -0.7435161605 0.3218264082 0.2671543813 H 0.3325750000 0 C6_1 C -0.9803999799 0.1348341469 0.1229755729 C3 -0.1201610000 2 H7_1 H -0.9860938375 0.3049663357 0.1443040000 H 0.1201610000 0 H5_1 H -0.9610262366 -0.0385858714 0.1133111147 H 0.1201610000 0 S0_1 S -0.9247792504 0.4863101538 0.1341624790 S2 -0.0456008000 3 C9_1 C -0.7902063874 0.5274415304 0.2594678367 C3 -0.4854364000 2 H6_1 H -1.0526660396 0.1340281513 0.0884545470 H 0.1201610000 0 C11_1 C -0.9005962237 0.6210121097 0.1606381926 C3 0.0995224000 2 C0_1 C -0.7148658210 0.5160660635 0.3285211225 C2 0.5043514000 1 C10_1 C -0.8275422042 0.6295759330 0.2280768390 C3 -0.1193350000 2 C1_1 C -0.9574627813 0.7093698540 0.1131598264 C4 -0.1639421000 3 N2_1 N -0.6522546192 0.5087422936 0.3864040475 N -0.4826460000 1 H8_1 H -0.8021171514 0.7066523715 0.2564430085 H 0.1201610000 0 H1_1 H -1.0364004169 0.6955141027 0.1132829133 H 0.0677642000 0 H2_1 H -0.9384543739 0.7183324999 0.0394834119 H 0.0677642000 0 H3_1 H -0.9410211296 0.7855914290 0.1497268089 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1065 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.6010298209 _cell_length_b 10.4582360756 _cell_length_c 13.0435758804 _cell_angle_alpha 104.5407275305 _cell_angle_beta 86.7340506161 _cell_angle_gamma 74.5412116350 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8011584209 0.1980609427 0.1510506490 S2 -0.0456008000 3 C8_0 C 0.7798108458 0.1826863930 0.2795471545 C3 0.4517458000 2 C11_0 C 0.6428105737 0.3354769930 0.1745992766 C3 0.0995224000 2 N0_0 N 0.8628877746 0.0818508292 0.3186644109 N -0.5066723000 2 C9_0 C 0.6547155829 0.2843273588 0.3388328542 C3 -0.4854364000 2 C1_0 C 0.5960168777 0.4016815315 0.0885379223 C4 -0.1639421000 3 C10_0 C 0.5778132910 0.3690519401 0.2775883029 C3 -0.1193350000 2 C2_0 C 0.9960082086 -0.0134396361 0.2790540412 C3 0.4659746000 2 H0_0 H 0.8198727114 0.0701773959 0.3891414854 H 0.3325750000 0 C0_0 C 0.6110453304 0.3011002091 0.4474507144 C2 0.5043514000 1 H1_0 H 0.6853616711 0.4259563703 0.0482859143 H 0.0677642000 0 H2_0 H 0.5074804435 0.4971666577 0.1232700487 H 0.0677642000 0 H3_0 H 0.5521109638 0.3355809633 0.0272487698 H 0.0677642000 0 H8_0 H 0.4804639835 0.4551633182 0.3113490065 H 0.1201610000 0 C3_0 C 1.0532711858 -0.1210794654 0.3285313143 C3 -0.3694294000 2 C7_0 C 1.0841522420 -0.0102978976 0.1899344092 C3 -0.1393062000 2 N2_0 N 0.5739061658 0.3164587157 0.5380295286 N -0.4826460000 1 N1_0 N 0.9767458430 -0.1351542493 0.4206841369 N 0.6580224000 2 C4_0 C 1.1909072366 -0.2172567017 0.2896056759 C3 -0.0094750000 2 C6_0 C 1.2184003938 -0.1072421955 0.1520343416 C3 -0.1201610000 2 H7_0 H 1.0512988358 0.0730076574 0.1524290346 H 0.1201610000 0 O0_0 O 0.8566493016 -0.0448950836 0.4637143009 O1 -0.3770620000 2 O1_0 O 1.0286294579 -0.2340225902 0.4574530907 O1 -0.3770620000 2 C5_0 C 1.2729421490 -0.2116804460 0.2014195128 C3 -0.1201610000 2 H4_0 H 1.2309815787 -0.2937059633 0.3323058484 H 0.1201610000 0 H6_0 H 1.2830578744 -0.0980870521 0.0843553996 H 0.1201610000 0 H5_0 H 1.3799217061 -0.2857828952 0.1721992300 H 0.1201610000 0 H8_1 H 0.4604339909 0.0945227608 0.1414082048 H 0.1201610000 0 C10_1 C 0.5124863775 0.0224926853 0.1847965663 C3 -0.1193350000 2 C9_1 C 0.6369512869 -0.0938543857 0.1396959981 C3 -0.4854364000 2 C11_1 C 0.4628905729 0.0335402550 0.2879197482 C3 0.0995224000 2 C0_1 C 0.7115340537 -0.1268306339 0.0360994801 C2 0.5043514000 1 C8_1 C 0.6825571065 -0.1720518759 0.2113234603 C3 0.4517458000 2 S0_1 S 0.5693251347 -0.0999079425 0.3318221049 S2 -0.0456008000 3 C1_1 C 0.3349071957 0.1387289202 0.3590790300 C4 -0.1639421000 3 N2_1 N 0.7749866808 -0.1548699786 -0.0497590693 N -0.4826460000 1 N0_1 N 0.8061320642 -0.2818265671 0.1873416938 N -0.5066723000 2 H1_1 H 0.3679425071 0.2050993922 0.4270806511 H 0.0677642000 0 H2_1 H 0.2752924627 0.2040438451 0.3125813875 H 0.0677642000 0 H3_1 H 0.2599519181 0.0919524214 0.3924488765 H 0.0677642000 0 C2_1 C 0.8632506646 -0.3763804242 0.2414535942 C3 0.4659746000 2 H0_1 H 0.8762335625 -0.2952375397 0.1193439380 H 0.3325750000 0 C3_1 C 1.0091140164 -0.4660692364 0.2080916248 C3 -0.3694294000 2 C7_1 C 0.7846616652 -0.3901648486 0.3308421464 C3 -0.1393062000 2 N1_1 N 1.1011068055 -0.4610557131 0.1192362819 N 0.6580224000 2 C4_1 C 1.0696744915 -0.5623742641 0.2634116471 C3 -0.0094750000 2 C6_1 C 0.8473078829 -0.4848694243 0.3847523888 C3 -0.1201610000 2 H7_1 H 0.6712231966 -0.3291882036 0.3564425475 H 0.1201610000 0 O0_1 O 1.2310869798 -0.5320246493 0.1006908221 O1 -0.3770620000 2 O1_1 O 1.0488072000 -0.3829389712 0.0618340124 O1 -0.3770620000 2 C5_1 C 0.9903707108 -0.5720290365 0.3515438397 C3 -0.1201610000 2 H4_1 H 1.1796012346 -0.6294866170 0.2328024175 H 0.1201610000 0 H6_1 H 0.7830138078 -0.4925505103 0.4533800123 H 0.1201610000 0 H5_1 H 1.0366293237 -0.6471219133 0.3942741282 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1066 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.5603252300 _cell_length_b 8.8338508572 _cell_length_c 41.6586294443 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.8203906881 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7300821910 0.1182971000 -0.5391990021 S2 -0.0456008000 3 C8_0 C -0.6180312219 0.2180143197 -0.5274837380 C3 0.4517458000 2 C11_0 C -0.7586116884 0.2005848127 -0.5781114274 C3 0.0995224000 2 N0_0 N -0.5478992906 0.2056203966 -0.4983685638 N -0.5066723000 2 C9_0 C -0.6052911637 0.3147058720 -0.5529852413 C3 -0.4854364000 2 C1_0 C -0.8516724032 0.1580684388 -0.6028712213 C4 -0.1639421000 3 C10_0 C -0.6859189260 0.3028001066 -0.5814337147 C3 -0.1193350000 2 C2_0 C -0.5463800811 0.1223764805 -0.4705571313 C3 0.4659746000 2 H0_0 H -0.4824900027 0.2691048552 -0.4961568042 H 0.3325750000 0 C0_0 C -0.5199014438 0.4076028695 -0.5509699777 C2 0.5043514000 1 H1_0 H -0.8496391296 0.2116468546 -0.6264845280 H 0.0677642000 0 H2_0 H -0.9205434126 0.1948948055 -0.5953462722 H 0.0677642000 0 H3_0 H -0.8576153390 0.0349236432 -0.6064492389 H 0.0677642000 0 H8_0 H -0.6889577934 0.3683082276 -0.6037282165 H 0.1201610000 0 C3_0 C -0.4621625266 0.1344357279 -0.4428363034 C3 -0.3694294000 2 C7_0 C -0.6249301147 0.0227188068 -0.4670972157 C3 -0.1393062000 2 N2_0 N -0.4484933808 0.4843132210 -0.5493841345 N -0.4826460000 1 N1_0 N -0.3779126012 0.2325691301 -0.4426137964 N 0.6580224000 2 C4_0 C -0.4585687914 0.0485513973 -0.4141890987 C3 -0.0094750000 2 C6_0 C -0.6203603752 -0.0600661677 -0.4385961584 C3 -0.1201610000 2 H7_0 H -0.6914505057 0.0094536197 -0.4869643077 H 0.1201610000 0 O0_0 O -0.3136430605 0.2514060026 -0.4163144207 O1 -0.3770620000 2 O1_0 O -0.3694804524 0.2977471015 -0.4689336434 O1 -0.3770620000 2 C5_0 C -0.5366251708 -0.0482892497 -0.4119551854 C3 -0.1201610000 2 H4_0 H -0.3921732300 0.0579022600 -0.3941366607 H 0.1201610000 0 H6_0 H -0.6833052726 -0.1345289290 -0.4371650099 H 0.1201610000 0 H5_0 H -0.5316518149 -0.1154856441 -0.3897431301 H 0.1201610000 0 H5_1 H -0.8322235532 -0.2573095168 -0.6330440864 H 0.1201610000 0 C5_1 C -0.8415850367 -0.2514184914 -0.6596487449 C3 -0.1201610000 2 C4_1 C -0.8518175196 -0.3820114659 -0.6782667187 C3 -0.0094750000 2 C6_1 C -0.8391957266 -0.1113500320 -0.6754058898 C3 -0.1201610000 2 C3_1 C -0.8607523163 -0.3759177344 -0.7125480798 C3 -0.3694294000 2 H4_1 H -0.8520359004 -0.4931020689 -0.6670462410 H 0.1201610000 0 C7_1 C -0.8477212020 -0.1023661581 -0.7090612286 C3 -0.1393062000 2 H6_1 H -0.8275319697 -0.0074290481 -0.6610708381 H 0.1201610000 0 N1_1 N -0.8693510056 -0.5181931713 -0.7294955224 N 0.6580224000 2 C2_1 C -0.8595912111 -0.2331800924 -0.7290452625 C3 0.4659746000 2 H7_1 H -0.8418812581 0.0082560344 -0.7199424993 H 0.1201610000 0 O0_1 O -0.8709740979 -0.6381106497 -0.7138641330 O1 -0.3770620000 2 O1_1 O -0.8747926706 -0.5194443346 -0.7603368829 O1 -0.3770620000 2 N0_1 N -0.8691052485 -0.2272582378 -0.7624802337 N -0.5066723000 2 C8_1 C -0.8817434186 -0.1076966729 -0.7841152819 C3 0.4517458000 2 H0_1 H -0.8710841571 -0.3348320036 -0.7724927843 H 0.3325750000 0 S0_1 S -0.9044892566 0.0796455055 -0.7759161381 S2 -0.0456008000 3 C9_1 C -0.8843596282 -0.1256433331 -0.8177488631 C3 -0.4854364000 2 C11_1 C -0.9199000094 0.1330616107 -0.8169175158 C3 0.0995224000 2 C0_1 C -0.8646251003 -0.2639723942 -0.8318049140 C2 0.5043514000 1 C10_1 C -0.9071615799 0.0116863815 -0.8359648410 C3 -0.1193350000 2 C1_1 C -0.9408658269 0.2932695632 -0.8271789356 C4 -0.1639421000 3 N2_1 N -0.8470173481 -0.3777269349 -0.8438577519 N -0.4826460000 1 H8_1 H -0.9127758548 0.0198824072 -0.8623828453 H 0.1201610000 0 H1_1 H -0.8753935322 0.3665357137 -0.8180324970 H 0.0677642000 0 H2_1 H -1.0044513646 0.3396317403 -0.8179591494 H 0.0677642000 0 H3_1 H -0.9587676579 0.2999552778 -0.8541191645 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1067 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3605171190 _cell_length_b 10.9141493642 _cell_length_c 13.7707589385 _cell_angle_alpha 75.9792093723 _cell_angle_beta 90.9550522364 _cell_angle_gamma 103.3148517852 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2029615233 0.9991105581 0.1365807696 S2 -0.0456008000 3 C8_0 C 0.3370614535 1.1059917797 0.0430759045 C3 0.4517458000 2 C11_0 C 0.1361351759 0.8910425578 0.0626670930 C3 0.0995224000 2 N0_0 N 0.4494309428 1.2145009308 0.0571064396 N -0.5066723000 2 C9_0 C 0.3280817126 1.0584387472 -0.0427371595 C3 -0.4854364000 2 C1_0 C 0.0120612275 0.7667745839 0.1013365469 C4 -0.1639421000 3 C10_0 C 0.2130184631 0.9360444317 -0.0304865347 C3 -0.1193350000 2 C2_0 C 0.4178686891 1.3109669451 0.0964683222 C3 0.4659746000 2 H0_0 H 0.5717650117 1.2275782203 0.0378697545 H 0.3325750000 0 C0_0 C 0.4214916347 1.1232010476 -0.1326423674 C2 0.5043514000 1 H1_0 H 0.0532890791 0.7063786110 0.1683579328 H 0.0677642000 0 H2_0 H -0.0071004816 0.7108637680 0.0442589484 H 0.0677642000 0 H3_0 H -0.1066610401 0.7826131394 0.1217458289 H 0.0677642000 0 H8_0 H 0.1862837463 0.8855229153 -0.0900018656 H 0.1201610000 0 C3_0 C 0.5479237232 1.4088828061 0.1194726500 C3 -0.3694294000 2 C7_0 C 0.2553052085 1.3202678877 0.1134421124 C3 -0.1393062000 2 N2_0 N 0.4964662310 1.1736337413 -0.2085101246 N -0.4826460000 1 N1_0 N 0.7175691129 1.4064313522 0.1102129922 N 0.6580224000 2 C4_0 C 0.5134551084 1.5124507437 0.1528763444 C3 -0.0094750000 2 C6_0 C 0.2236619093 1.4232022679 0.1457227544 C3 -0.1201610000 2 H7_0 H 0.1532767478 1.2458668740 0.0987367411 H 0.1201610000 0 O0_0 O 0.7562859649 1.3281031071 0.0656785137 O1 -0.3770620000 2 O1_0 O 0.8235233534 1.4810179954 0.1468620321 O1 -0.3770620000 2 C5_0 C 0.3532943336 1.5212262929 0.1647019228 C3 -0.1201610000 2 H4_0 H 0.6167612727 1.5854968040 0.1679634157 H 0.1201610000 0 H6_0 H 0.0961855467 1.4288486039 0.1539822620 H 0.1201610000 0 H5_0 H 0.3298111148 1.6039775476 0.1881985854 H 0.1201610000 0 H8_1 H 0.4657561099 0.9921107579 0.3437402846 H 0.1201610000 0 C10_1 C 0.5016633522 1.0852864858 0.3632975074 C3 -0.1193350000 2 C9_1 C 0.6653269804 1.1645925762 0.3468048524 C3 -0.4854364000 2 C11_1 C 0.3962799468 1.1390396297 0.4053203777 C3 0.0995224000 2 C0_1 C 0.7960267567 1.1312712653 0.3039453999 C2 0.5043514000 1 C8_1 C 0.6830128262 1.2799621147 0.3783094811 C3 0.4517458000 2 S0_1 S 0.4971417991 1.2877011668 0.4262926483 S2 -0.0456008000 3 C1_1 C 0.2171595096 1.0864221932 0.4317868233 C4 -0.1639421000 3 N2_1 N 0.9047220353 1.1029703510 0.2686632424 N -0.4826460000 1 N0_1 N 0.8315202094 1.3668419132 0.3769488631 N -0.5066723000 2 H1_1 H 0.1411286699 1.1215207025 0.3700891905 H 0.0677642000 0 H2_1 H 0.1888126185 0.9799498157 0.4479608258 H 0.0677642000 0 H3_1 H 0.1798560683 1.1136248736 0.4981427923 H 0.0677642000 0 C2_1 C 0.8688051024 1.4970746150 0.3726771368 C3 0.4659746000 2 H0_1 H 0.9371745533 1.3332522470 0.3743956488 H 0.3325750000 0 C3_1 C 1.0365990769 1.5655078923 0.3758162699 C3 -0.3694294000 2 C7_1 C 0.7482638594 1.5706680391 0.3646733389 C3 -0.1393062000 2 N1_1 N 1.1708149537 1.5016462573 0.3873156312 N 0.6580224000 2 C4_1 C 1.0778376150 1.7001985405 0.3679764359 C3 -0.0094750000 2 C6_1 C 0.7913695587 1.7029831246 0.3567523567 C3 -0.1201610000 2 H7_1 H 0.6188612589 1.5236369776 0.3628058098 H 0.1201610000 0 O0_1 O 1.1428234028 1.3829918651 0.3854460607 O1 -0.3770620000 2 O1_1 O 1.3112770239 1.5637352058 0.3993479247 O1 -0.3770620000 2 C5_1 C 0.9568125707 1.7693628962 0.3574137432 C3 -0.1201610000 2 H4_1 H 1.2077644170 1.7467957284 0.3683497790 H 0.1201610000 0 H6_1 H 0.6940045997 1.7558470667 0.3474451133 H 0.1201610000 0 H5_1 H 0.9884869656 1.8742582783 0.3478066392 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 17.9915038775 _cell_length_b 7.3971667707 _cell_length_c 17.6835081530 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.8550254240 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3120933584 0.5449698740 -0.4778466464 S2 -0.0456008000 3 C8_0 C -0.3907852694 0.6100880863 -0.5310014538 C3 0.4517458000 2 C11_0 C -0.3419220444 0.6459852342 -0.3959767371 C3 0.0995224000 2 N0_0 N -0.4090366325 0.5651584952 -0.6048535105 N -0.5066723000 2 C9_0 C -0.4387541176 0.7058886068 -0.4854703716 C3 -0.4854364000 2 C1_0 C -0.2957055000 0.6372787164 -0.3236738491 C4 -0.1639421000 3 C10_0 C -0.4098194918 0.7256835826 -0.4093384174 C3 -0.1193350000 2 C2_0 C -0.3664067563 0.5037050808 -0.6615442038 C3 0.4659746000 2 H0_0 H -0.4641387223 0.5817684581 -0.6236637191 H 0.3325750000 0 C0_0 C -0.5094072371 0.7689100974 -0.5113240349 C2 0.5043514000 1 H1_0 H -0.2422065324 0.7078576119 -0.3271892410 H 0.0677642000 0 H2_0 H -0.2844195640 0.4967747326 -0.3063534328 H 0.0677642000 0 H3_0 H -0.3262011262 0.7014343458 -0.2787100624 H 0.0677642000 0 H8_0 H -0.4394643851 0.7987468491 -0.3669477496 H 0.1201610000 0 C3_0 C -0.4003262349 0.4562373016 -0.7339844682 C3 -0.3694294000 2 C7_0 C -0.2882657247 0.4855961590 -0.6529602558 C3 -0.1393062000 2 N2_0 N -0.5690761833 0.8176151473 -0.5314814899 N -0.4826460000 1 N1_0 N -0.4787454108 0.4760338898 -0.7514433265 N 0.6580224000 2 C4_0 C -0.3574347498 0.3892746978 -0.7921414554 C3 -0.0094750000 2 C6_0 C -0.2466315875 0.4224730618 -0.7111897922 C3 -0.1201610000 2 H7_0 H -0.2594004428 0.5232996116 -0.5998984782 H 0.1201610000 0 O0_0 O -0.5203600628 0.5349318264 -0.7011783038 O1 -0.3770620000 2 O1_0 O -0.5044512934 0.4362604090 -0.8160399081 O1 -0.3770620000 2 C5_0 C -0.2811627844 0.3719355627 -0.7810230894 C3 -0.1201610000 2 H4_0 H -0.3858766497 0.3538363903 -0.8459204168 H 0.1201610000 0 H6_0 H -0.1864288108 0.4125036287 -0.7018000906 H 0.1201610000 0 H5_0 H -0.2478739808 0.3221612848 -0.8263959503 H 0.1201610000 0 H4_1 H -0.1600837684 0.4651621341 -0.4298254527 H 0.1201610000 0 C4_1 C -0.1079645451 0.4138460784 -0.4044577063 C3 -0.0094750000 2 C3_1 C -0.0579533672 0.3343215686 -0.4532407758 C3 -0.3694294000 2 C5_1 C -0.0907730597 0.4264129310 -0.3277226804 C3 -0.1201610000 2 N1_1 N -0.0806323127 0.3297503335 -0.5322728597 N 0.6580224000 2 C2_1 C 0.0123418005 0.2648374896 -0.4242768227 C3 0.4659746000 2 C6_1 C -0.0218712716 0.3609997971 -0.2985293987 C3 -0.1201610000 2 H5_1 H -0.1298291444 0.4886266697 -0.2904980051 H 0.1201610000 0 O0_1 O -0.0391989910 0.2532180418 -0.5786787819 O1 -0.3770620000 2 O1_1 O -0.1405101124 0.4018215308 -0.5539698739 O1 -0.3770620000 2 N0_1 N 0.0603374932 0.1883421314 -0.4728578555 N -0.5066723000 2 C7_1 C 0.0283125011 0.2831827499 -0.3456082723 C3 -0.1393062000 2 H6_1 H -0.0063834293 0.3717943979 -0.2383197398 H 0.1201610000 0 C8_1 C 0.1312922249 0.1229604304 -0.4624303198 C3 0.4517458000 2 H0_1 H 0.0376439783 0.1893357187 -0.5280932899 H 0.3325750000 0 H7_1 H 0.0813985382 0.2374012734 -0.3205671195 H 0.1201610000 0 S0_1 S 0.1827430912 0.0966918803 -0.3781648259 S2 -0.0456008000 3 C9_1 C 0.1729686679 0.0636981231 -0.5228925741 C3 -0.4854364000 2 C11_1 C 0.2597007609 0.0120102976 -0.4224339036 C3 0.0995224000 2 C0_1 C 0.1443941335 0.0738157486 -0.5984330835 C2 0.5043514000 1 C10_1 C 0.2455374290 0.0008858978 -0.4989965411 C3 -0.1193350000 2 C1_1 C 0.3300525298 -0.0270658903 -0.3775229250 C4 -0.1639421000 3 N2_1 N 0.1191428909 0.0866901750 -0.6606111693 N -0.4826460000 1 H8_1 H 0.2868772546 -0.0463545723 -0.5372978841 H 0.1201610000 0 H1_1 H 0.3692324788 -0.0939940359 -0.4138958129 H 0.0677642000 0 H2_1 H 0.3570707641 0.0968128131 -0.3557938765 H 0.0677642000 0 H3_1 H 0.3213048592 -0.1139588708 -0.3284891036 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1069 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4859650483 _cell_length_b 11.2051621979 _cell_length_c 14.1256627291 _cell_angle_alpha 110.3579999388 _cell_angle_beta 92.0188603282 _cell_angle_gamma 106.3459754248 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6830763126 0.3417178766 0.9077575438 S2 -0.0456008000 3 C8_0 C 0.4716489569 0.3011468546 0.8733106118 C3 0.4517458000 2 C11_0 C 0.7239292954 0.5000101128 0.9023885886 C3 0.0995224000 2 N0_0 N 0.3510016727 0.1881584596 0.8703893788 N -0.5066723000 2 C9_0 C 0.4357593741 0.4081422010 0.8573942173 C3 -0.4854364000 2 C1_0 C 0.8963465558 0.5940674013 0.9271306451 C4 -0.1639421000 3 C10_0 C 0.5805789164 0.5197142213 0.8738939494 C3 -0.1193350000 2 C2_0 C 0.3613665055 0.0678705027 0.8697000650 C3 0.4659746000 2 H0_0 H 0.2303389979 0.1914224817 0.8712538901 H 0.3325750000 0 C0_0 C 0.2724182476 0.4062057940 0.8340664522 C2 0.5043514000 1 H1_0 H 0.9498006327 0.6200763151 1.0064820516 H 0.0677642000 0 H2_0 H 0.8935340556 0.6870254758 0.9184456649 H 0.0677642000 0 H3_0 H 0.9783132216 0.5506097805 0.8769431893 H 0.0677642000 0 H8_0 H 0.5776739669 0.6115267748 0.8647390623 H 0.1201610000 0 C3_0 C 0.2183446525 -0.0307008768 0.8783400324 C3 -0.3694294000 2 C7_0 C 0.5096483568 0.0338885385 0.8591749222 C3 -0.1393062000 2 N2_0 N 0.1348118614 0.4025331160 0.8162725652 N -0.4826460000 1 N1_0 N 0.0572626565 -0.0129934332 0.8829066549 N 0.6580224000 2 C4_0 C 0.2305592493 -0.1521807111 0.8806070949 C3 -0.0094750000 2 C6_0 C 0.5186727987 -0.0866935884 0.8610137896 C3 -0.1201610000 2 H7_0 H 0.6180961145 0.1007889335 0.8447497539 H 0.1201610000 0 O0_0 O 0.0397499289 0.0951915373 0.8822489623 O1 -0.3770620000 2 O1_0 O -0.0633900348 -0.1051896719 0.8863812021 O1 -0.3770620000 2 C5_0 C 0.3789605241 -0.1801811879 0.8732059443 C3 -0.1201610000 2 H4_0 H 0.1194365094 -0.2232344403 0.8879624318 H 0.1201610000 0 H6_0 H 0.6366516935 -0.1073573581 0.8526224860 H 0.1201610000 0 H5_0 H 0.3848280892 -0.2750422378 0.8753012309 H 0.1201610000 0 N2_1 N 0.7393565204 0.0954661287 0.6879653496 N -0.4826460000 1 C0_1 C 0.8643006460 0.0758532400 0.6665218668 C2 0.5043514000 1 C9_1 C 1.0117434121 0.0489867785 0.6380604014 C3 -0.4854364000 2 C8_1 C 1.0368649141 -0.0742481808 0.6236541636 C3 0.4517458000 2 C10_1 C 1.1480604599 0.1401718261 0.6173029370 C3 -0.1193350000 2 S0_1 S 1.2296052165 -0.0722836332 0.5868734204 S2 -0.0456008000 3 N0_1 N 0.9170431807 -0.1807385692 0.6312315837 N -0.5066723000 2 C11_1 C 1.2759071126 0.0902168675 0.5890675091 C3 0.0995224000 2 H8_1 H 1.1507941404 0.2404381874 0.6243559843 H 0.1201610000 0 C2_1 C 0.9228760702 -0.3012600183 0.6325077870 C3 0.4659746000 2 H0_1 H 0.7987623515 -0.1725876559 0.6368095589 H 0.3325750000 0 C1_1 C 1.4360051284 0.1571154751 0.5620491215 C4 -0.1639421000 3 C3_1 C 0.7740485575 -0.4006853851 0.6337462440 C3 -0.3694294000 2 C7_1 C 1.0719221596 -0.3338807712 0.6340266572 C3 -0.1393062000 2 H1_1 H 1.5431629498 0.1634470810 0.6118161368 H 0.0677642000 0 H2_1 H 1.4386454290 0.2584006286 0.5692455850 H 0.0677642000 0 H3_1 H 1.4485770805 0.1033990792 0.4825528834 H 0.0677642000 0 N1_1 N 0.6134306292 -0.3821521463 0.6311008722 N 0.6580224000 2 C4_1 C 0.7799805014 -0.5228505438 0.6378474944 C3 -0.0094750000 2 C6_1 C 1.0746643140 -0.4551945218 0.6376135090 C3 -0.1201610000 2 H7_1 H 1.1890373793 -0.2613537813 0.6353721651 H 0.1201610000 0 O0_1 O 0.4879151571 -0.4761439202 0.6261248809 O1 -0.3770620000 2 O1_1 O 0.6018083350 -0.2706450648 0.6340580211 O1 -0.3770620000 2 C5_1 C 0.9280320332 -0.5509071203 0.6396806046 C3 -0.1201610000 2 H4_1 H 0.6646112057 -0.5935244677 0.6408225417 H 0.1201610000 0 H6_1 H 1.1938997267 -0.4738059415 0.6402460136 H 0.1201610000 0 H5_1 H 0.9303808238 -0.6446077599 0.6455532841 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1070 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2219010916 _cell_length_b 11.5848035473 _cell_length_c 14.0479628049 _cell_angle_alpha 72.9808613640 _cell_angle_beta 94.9852680802 _cell_angle_gamma 73.1325741261 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5131206105 -0.0193392320 0.8409669445 S2 -0.0456008000 3 C8_0 C 0.3066030309 0.0040381260 0.8671974614 C3 0.4517458000 2 C11_0 C 0.5311394072 -0.1670278442 0.8276730917 C3 0.0995224000 2 N0_0 N 0.1999191021 0.1095517492 0.8825077563 N -0.5066723000 2 C9_0 C 0.2555649281 -0.1015041786 0.8667292829 C3 -0.4854364000 2 C1_0 C 0.6891929015 -0.2413277106 0.7997772892 C4 -0.1639421000 3 C10_0 C 0.3849806818 -0.1973071492 0.8443934842 C3 -0.1193350000 2 C2_0 C 0.2250258815 0.2186551656 0.8896839045 C3 0.4659746000 2 H0_0 H 0.0723315646 0.1142702827 0.8834796613 H 0.3325750000 0 C0_0 C 0.0913600642 -0.1075995929 0.8829605773 C2 0.5043514000 1 H1_0 H 0.8075634821 -0.2486709428 0.8472980832 H 0.0677642000 0 H2_0 H 0.6948192056 -0.1946267219 0.7203016785 H 0.0677642000 0 H3_0 H 0.6860224162 -0.3378362908 0.8080530531 H 0.0677642000 0 H8_0 H 0.3689006239 -0.2859377574 0.8408161891 H 0.1201610000 0 C3_0 C 0.0827061279 0.3205924048 0.8966960894 C3 -0.3694294000 2 C7_0 C 0.3876976918 0.2371467426 0.8922161939 C3 -0.1393062000 2 N2_0 N -0.0471377803 -0.1099193554 0.8948919362 N -0.4826460000 1 N1_0 N -0.0912828077 0.3178090063 0.8905687217 N 0.6580224000 2 C4_0 C 0.1085547146 0.4300799814 0.9098133306 C3 -0.0094750000 2 C6_0 C 0.4099393077 0.3464090162 0.9042822502 C3 -0.1201610000 2 H7_0 H 0.5005264578 0.1632996714 0.8873463518 H 0.1201610000 0 O0_0 O -0.1250835133 0.2248691067 0.8738639779 O1 -0.3770620000 2 O1_0 O -0.2067682543 0.4077760408 0.9017566275 O1 -0.3770620000 2 C5_0 C 0.2703119316 0.4432440327 0.9145460164 C3 -0.1201610000 2 H4_0 H -0.0035608808 0.5041402659 0.9150375514 H 0.1201610000 0 H6_0 H 0.5383207728 0.3558256692 0.9061253653 H 0.1201610000 0 H5_0 H 0.2881480998 0.5278785193 0.9263199389 H 0.1201610000 0 H2_1 H 0.8249865890 0.0858663297 0.7065792124 H 0.0677642000 0 C1_1 C 0.8659964213 0.0804763152 0.6352429772 C4 -0.1639421000 3 C11_1 C 1.0108675044 0.1318259366 0.6155168164 C3 0.0995224000 2 H1_1 H 0.7525223645 0.1331233107 0.5739031563 H 0.0677642000 0 H3_1 H 0.9060247566 -0.0201378274 0.6394218862 H 0.0677642000 0 S0_1 S 1.0066687514 0.2715925474 0.6391364968 S2 -0.0456008000 3 C10_1 C 1.1524188533 0.0881315899 0.5750785495 C3 -0.1193350000 2 C8_1 C 1.1971505964 0.2717504533 0.5967481600 C3 0.4517458000 2 C9_1 C 1.2581932492 0.1680503368 0.5619578271 C3 -0.4854364000 2 H8_1 H 1.1835261072 0.0017795760 0.5545200717 H 0.1201610000 0 N0_1 N 1.2844962687 0.3556396560 0.5991369166 N -0.5066723000 2 C0_1 C 1.3997227840 0.1538916786 0.5117454266 C2 0.5043514000 1 C2_1 C 1.2392506809 0.4660724302 0.6225891656 C3 0.4659746000 2 H0_1 H 1.4104746320 0.3311138622 0.5869126484 H 0.3325750000 0 N2_1 N 1.5131746039 0.1472668239 0.4663710600 N -0.4826460000 1 C3_1 C 1.3648831716 0.5266465827 0.6360461673 C3 -0.3694294000 2 C7_1 C 1.0697909116 0.5263158877 0.6341790034 C3 -0.1393062000 2 N1_1 N 1.5424062586 0.4743923073 0.6286328776 N 0.6580224000 2 C4_1 C 1.3184914496 0.6417025691 0.6574129441 C3 -0.0094750000 2 C6_1 C 1.0275384640 0.6387476992 0.6565879798 C3 -0.1201610000 2 H7_1 H 0.9674663321 0.4868885221 0.6229707221 H 0.1201610000 0 O0_1 O 1.5875390060 0.3770425367 0.6002611336 O1 -0.3770620000 2 O1_1 O 1.6487174561 0.5250690856 0.6496761158 O1 -0.3770620000 2 C5_1 C 1.1512550242 0.6978988275 0.6678360736 C3 -0.1201610000 2 H4_1 H 1.4170723328 0.6860375458 0.6630888730 H 0.1201610000 0 H6_1 H 0.8946584819 0.6815011579 0.6639852465 H 0.1201610000 0 H5_1 H 1.1166219061 0.7873805938 0.6840267722 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1071 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3601816614 _cell_length_b 11.3650066971 _cell_length_c 13.3403747998 _cell_angle_alpha 80.6462794590 _cell_angle_beta 85.4263277680 _cell_angle_gamma 77.8393913563 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7470106623 0.6359453557 0.5892678997 S2 -0.0456008000 3 C8_0 C 0.5910841848 0.5560633746 0.6112633277 C3 0.4517458000 2 C11_0 C 0.6127428139 0.7755157790 0.5708278654 C3 0.0995224000 2 N0_0 N 0.6051033685 0.4326523549 0.6324516752 N -0.5066723000 2 C9_0 C 0.4382978281 0.6369159525 0.6033985431 C3 -0.4854364000 2 C1_0 C 0.6799930811 0.8889746345 0.5463489152 C4 -0.1639421000 3 C10_0 C 0.4530822350 0.7612018303 0.5812515758 C3 -0.1193350000 2 C2_0 C 0.7374621141 0.3389333230 0.6467068569 C3 0.4659746000 2 H0_0 H 0.4967111802 0.4003307878 0.6405686356 H 0.3325750000 0 C0_0 C 0.2906143421 0.5939650489 0.6138577325 C2 0.5043514000 1 H1_0 H 0.8122308407 0.8709260772 0.5572273707 H 0.0677642000 0 H2_0 H 0.6193532963 0.9561038337 0.5953920349 H 0.0677642000 0 H3_0 H 0.6606091783 0.9305038616 0.4667088398 H 0.0677642000 0 H8_0 H 0.3473007953 0.8359219870 0.5755847869 H 0.1201610000 0 C3_0 C 0.7129273421 0.2158583316 0.6715462179 C3 -0.3694294000 2 C7_0 C 0.9011604383 0.3556720443 0.6383702224 C3 -0.1393062000 2 N2_0 N 0.1724260472 0.5525630467 0.6212037670 N -0.4826460000 1 N1_0 N 0.5543141314 0.1865517529 0.6836661421 N 0.6580224000 2 C4_0 C 0.8480137830 0.1179335866 0.6847686817 C3 -0.0094750000 2 C6_0 C 1.0315227864 0.2579112894 0.6521011165 C3 -0.1201610000 2 H7_0 H 0.9287573313 0.4463304848 0.6204957085 H 0.1201610000 0 O0_0 O 0.5400303220 0.0782095152 0.7113646135 O1 -0.3770620000 2 O1_0 O 0.4285829216 0.2702683295 0.6650685342 O1 -0.3770620000 2 C5_0 C 1.0060166079 0.1377982494 0.6748735093 C3 -0.1201610000 2 H4_0 H 0.8243619305 0.0262967034 0.7026231199 H 0.1201610000 0 H6_0 H 1.1556758902 0.2749838022 0.6459550994 H 0.1201610000 0 H5_0 H 1.1085570007 0.0606707169 0.6858131884 H 0.1201610000 0 C9_1 C 0.8724070447 0.7227660596 0.8185740073 C3 -0.4854364000 2 C0_1 C 1.0040093469 0.7762783996 0.7748920367 C2 0.5043514000 1 C8_1 C 0.8818376971 0.5981814801 0.8535578069 C3 0.4517458000 2 C10_1 C 0.7094203903 0.7923890539 0.8252533443 C3 -0.1193350000 2 N2_1 N 1.1067736927 0.8262382214 0.7355265493 N -0.4826460000 1 S0_1 S 0.6879386426 0.5712594582 0.8901664636 S2 -0.0456008000 3 N0_1 N 1.0256511044 0.5133163485 0.8584858755 N -0.5066723000 2 C11_1 C 0.5957151778 0.7239891925 0.8625515735 C3 0.0995224000 2 H8_1 H 0.6776008370 0.8903267218 0.8012851482 H 0.1201610000 0 C2_1 C 1.0569126937 0.3889830559 0.8815047693 C3 0.4659746000 2 H0_1 H 1.1328712119 0.5452859057 0.8393485372 H 0.3325750000 0 C1_1 C 0.4161140430 0.7652825026 0.8801630754 C4 -0.1639421000 3 C3_1 C 1.2226035984 0.3209009514 0.8843237039 C3 -0.3694294000 2 C7_1 C 0.9316576640 0.3206455193 0.9025748188 C3 -0.1393062000 2 H1_1 H 0.3805649398 0.8617510127 0.8480897761 H 0.0677642000 0 H2_1 H 0.3462212186 0.7146383253 0.8430008331 H 0.0677642000 0 H3_1 H 0.3810488301 0.7538349027 0.9618523476 H 0.0677642000 0 N1_1 N 1.3619522277 0.3776240431 0.8657429593 N 0.6580224000 2 C4_1 C 1.2557225976 0.1930484569 0.9059831863 C3 -0.0094750000 2 C6_1 C 0.9674786039 0.1949761891 0.9238640416 C3 -0.1201610000 2 H7_1 H 0.8037022944 0.3660473289 0.8983699895 H 0.1201610000 0 O0_1 O 1.3399574256 0.4923062571 0.8425246308 O1 -0.3770620000 2 O1_1 O 1.5027691225 0.3135979507 0.8734246963 O1 -0.3770620000 2 C5_1 C 1.1300595541 0.1297767806 0.9257495514 C3 -0.1201610000 2 H4_1 H 1.3833444971 0.1463787449 0.9053318237 H 0.1201610000 0 H6_1 H 0.8661829003 0.1467666600 0.9368110090 H 0.1201610000 0 H5_1 H 1.1570183997 0.0307059974 0.9402294486 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1072 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2547426835 _cell_length_b 11.5336303261 _cell_length_c 14.2054835135 _cell_angle_alpha 71.8243599926 _cell_angle_beta 94.9884961851 _cell_angle_gamma 72.4234592346 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5114718095 -0.0148155973 0.8391218641 S2 -0.0456008000 3 C8_0 C 0.3071487627 0.0049696821 0.8669948043 C3 0.4517458000 2 C11_0 C 0.5337375446 -0.1629174535 0.8247040343 C3 0.0995224000 2 N0_0 N 0.1981090349 0.1096914869 0.8831719968 N -0.5066723000 2 C9_0 C 0.2602500710 -0.1021659881 0.8662770204 C3 -0.4854364000 2 C1_0 C 0.6913986476 -0.2343375259 0.7947944266 C4 -0.1639421000 3 C10_0 C 0.3908578480 -0.1962367903 0.8424967348 C3 -0.1193350000 2 C2_0 C 0.2193189767 0.2200196442 0.8904169655 C3 0.4659746000 2 H0_0 H 0.0710384464 0.1137541003 0.8835212808 H 0.3325750000 0 C0_0 C 0.0979206837 -0.1105090486 0.8829193130 C2 0.5043514000 1 H1_0 H 0.8106378185 -0.2426416146 0.8413766640 H 0.0677642000 0 H2_0 H 0.6923368241 -0.1831707202 0.7153071025 H 0.0677642000 0 H3_0 H 0.6914814589 -0.3320954912 0.8024980425 H 0.0677642000 0 H8_0 H 0.3780549658 -0.2858563709 0.8386832154 H 0.1201610000 0 C3_0 C 0.0741917606 0.3223350087 0.8962035095 C3 -0.3694294000 2 C7_0 C 0.3806236742 0.2392423337 0.8942293870 C3 -0.1393062000 2 N2_0 N -0.0393310471 -0.1143044925 0.8949684035 N -0.4826460000 1 N1_0 N -0.0989776000 0.3192023896 0.8883645652 N 0.6580224000 2 C4_0 C 0.0962508871 0.4326018307 0.9096765203 C3 -0.0094750000 2 C6_0 C 0.3990815424 0.3494398126 0.9064890009 C3 -0.1201610000 2 H7_0 H 0.4953754353 0.1650757023 0.8902601848 H 0.1201610000 0 O0_0 O -0.1288747150 0.2248719896 0.8724472038 O1 -0.3770620000 2 O1_0 O -0.2175033473 0.4101456752 0.8973565479 O1 -0.3770620000 2 C5_0 C 0.2567996530 0.4464253217 0.9157598687 C3 -0.1201610000 2 H4_0 H -0.0178419105 0.5068107107 0.9141057496 H 0.1201610000 0 H6_0 H 0.5265201019 0.3594414808 0.9090892955 H 0.1201610000 0 H5_0 H 0.2715844797 0.5317365384 0.9276937836 H 0.1201610000 0 C8_1 C 0.2024199976 0.2748203421 0.5967876973 C3 0.4517458000 2 S0_1 S 0.0119847671 0.2754164334 0.6381602581 S2 -0.0456008000 3 N0_1 N 0.2898684930 0.3580197231 0.5998356181 N -0.5066723000 2 C9_1 C 0.2633875265 0.1709291591 0.5624801886 C3 -0.4854364000 2 C11_1 C 0.0162076868 0.1356823635 0.6145714876 C3 0.0995224000 2 C2_1 C 0.2447771655 0.4684096895 0.6235053006 C3 0.4659746000 2 H0_1 H 0.4158287829 0.3325785687 0.5880772497 H 0.3325750000 0 C0_1 C 0.4057409388 0.1549569423 0.5140314359 C2 0.5043514000 1 C10_1 C 0.1575907395 0.0915044161 0.5748859866 C3 -0.1193350000 2 C1_1 C -0.1282705179 0.0847307107 0.6334160726 C4 -0.1639421000 3 C3_1 C 0.3704975401 0.5275860441 0.6375608872 C3 -0.3694294000 2 C7_1 C 0.0752708079 0.5300197877 0.6347546442 C3 -0.1393062000 2 N2_1 N 0.5201738782 0.1455771358 0.4702998804 N -0.4826460000 1 H8_1 H 0.1887199994 0.0051012798 0.5543801122 H 0.1201610000 0 H1_1 H -0.2423298765 0.1403306735 0.5717586778 H 0.0677642000 0 H2_1 H -0.1690945314 0.0883525736 0.7042645982 H 0.0677642000 0 H3_1 H -0.0875582872 -0.0168169775 0.6375220200 H 0.0677642000 0 N1_1 N 0.5476891518 0.4746026833 0.6296208019 N 0.6580224000 2 C4_1 C 0.3244169031 0.6421248220 0.6599885499 C3 -0.0094750000 2 C6_1 C 0.0332713686 0.6421109071 0.6578175310 C3 -0.1201610000 2 H7_1 H -0.0271824870 0.4918937629 0.6228743325 H 0.1201610000 0 O0_1 O 0.5927371549 0.3773530544 0.6012583510 O1 -0.3770620000 2 O1_1 O 0.6538049005 0.5246190901 0.6501219007 O1 -0.3770620000 2 C5_1 C 0.1573286431 0.6994970694 0.6702989663 C3 -0.1201610000 2 H4_1 H 0.4232376539 0.6851720202 0.6664902234 H 0.1201610000 0 H6_1 H -0.0996309725 0.6860551444 0.6648795305 H 0.1201610000 0 H5_1 H 0.1229926392 0.7885700453 0.6873187872 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 8.8878461873 _cell_length_b 10.9241698214 _cell_length_c 13.8682107992 _cell_angle_alpha 104.6107890037 _cell_angle_beta 82.2401381597 _cell_angle_gamma 71.2454239026 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1119833232 0.6377586985 0.0846995231 S2 -0.0456008000 3 C8_0 C 0.2711327712 0.6891869564 0.1108219163 C3 0.4517458000 2 C11_0 C 0.0032256531 0.7900604909 0.0655812784 C3 0.0995224000 2 N0_0 N 0.4137300506 0.6150080217 0.1303416845 N -0.5066723000 2 C9_0 C 0.2367789908 0.8226027385 0.1075196607 C3 -0.4854364000 2 C1_0 C -0.1526336293 0.8079079006 0.0320720952 C4 -0.1639421000 3 C10_0 C 0.0842306915 0.8778484709 0.0820441043 C3 -0.1193350000 2 C2_0 C 0.4713349563 0.4869170507 0.1388631771 C3 0.4659746000 2 H0_0 H 0.4992419247 0.6605409006 0.1384628275 H 0.3325750000 0 C0_0 C 0.3461880468 0.8905182656 0.1239622342 C2 0.5043514000 1 H1_0 H -0.2435501216 0.7932873366 0.0851788937 H 0.0677642000 0 H2_0 H -0.1306200033 0.7352875262 -0.0443861884 H 0.0677642000 0 H3_0 H -0.2057554235 0.9109045936 0.0268785322 H 0.0677642000 0 H8_0 H 0.0372693651 0.9806883782 0.0775780761 H 0.1201610000 0 C3_0 C 0.6273702963 0.4366080916 0.1629226021 C3 -0.3694294000 2 C7_0 C 0.3846133003 0.3981345334 0.1249326477 C3 -0.1393062000 2 N2_0 N 0.4390573991 0.9451840843 0.1369994566 N -0.4826460000 1 N1_0 N 0.7305523581 0.5142033790 0.1755383150 N 0.6580224000 2 C4_0 C 0.6877735130 0.3060680686 0.1732911109 C3 -0.0094750000 2 C6_0 C 0.4479361293 0.2688187964 0.1333796955 C3 -0.1201610000 2 H7_0 H 0.2662455358 0.4307334168 0.1061572482 H 0.1201610000 0 O0_0 O 0.8572926663 0.4710431936 0.2058522040 O1 -0.3770620000 2 O1_0 O 0.6923150001 0.6247484049 0.1540106204 O1 -0.3770620000 2 C5_0 C 0.5996713720 0.2220076927 0.1582064357 C3 -0.1201610000 2 H4_0 H 0.8065732649 0.2724479670 0.1917105192 H 0.1201610000 0 H6_0 H 0.3797427030 0.2016361000 0.1200367939 H 0.1201610000 0 H5_0 H 0.6472068380 0.1200930139 0.1647004298 H 0.1201610000 0 H5_1 H -0.0176119628 0.8087064454 0.3391679148 H 0.1201610000 0 C5_1 C -0.1438562478 0.8750489858 0.3496615435 C3 -0.1201610000 2 C4_1 C -0.2677940053 0.8249447438 0.3543431290 C3 -0.0094750000 2 C6_1 C -0.1814255254 1.0122087243 0.3554161103 C3 -0.1201610000 2 C3_1 C -0.4302405320 0.9096835813 0.3643746579 C3 -0.3694294000 2 H4_1 H -0.2436276868 0.7188429292 0.3480994692 H 0.1201610000 0 C7_1 C -0.3405048380 1.0974577722 0.3663597891 C3 -0.1393062000 2 H6_1 H -0.0839274233 1.0517869745 0.3482391787 H 0.1201610000 0 N1_1 N -0.5498446124 0.8478250812 0.3652200951 N 0.6580224000 2 C2_1 C -0.4705349467 1.0497938179 0.3704106585 C3 0.4659746000 2 H7_1 H -0.3656642032 1.2022428797 0.3678725026 H 0.1201610000 0 O0_1 O -0.6957084540 0.9155715168 0.3657111744 O1 -0.3770620000 2 O1_1 O -0.5079676701 0.7270862215 0.3650501663 O1 -0.3770620000 2 N0_1 N -0.6280602265 1.1307491815 0.3772705834 N -0.5066723000 2 C8_1 C -0.6952761902 1.2665191473 0.3866055901 C3 0.4517458000 2 H0_1 H -0.7017065789 1.0742553778 0.3665971474 H 0.3325750000 0 S0_1 S -0.6401175153 1.3948899747 0.4546019113 S2 -0.0456008000 3 C9_1 C -0.8318720772 1.3228284140 0.3496483480 C3 -0.4854364000 2 C11_1 C -0.7958015653 1.5220855970 0.4327124508 C3 0.0995224000 2 C0_1 C -0.9049938944 1.2424506113 0.2921674723 C2 0.5043514000 1 C10_1 C -0.8871312488 1.4677342333 0.3762797374 C3 -0.1193350000 2 C1_1 C -0.8161762954 1.6673211830 0.4759281986 C4 -0.1639421000 3 N2_1 N -0.9663299654 1.1751134934 0.2454670673 N -0.4826460000 1 H8_1 H -0.9914155613 1.5274759087 0.3532230025 H 0.1201610000 0 H1_1 H -0.9338176257 1.7334171897 0.4687233473 H 0.0677642000 0 H2_1 H -0.8161624583 1.6935780326 0.5577625401 H 0.0677642000 0 H3_1 H -0.7186923140 1.6914111210 0.4362943356 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1074 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 26.2719219830 _cell_length_b 8.4398467751 _cell_length_c 28.0943297478 _cell_angle_alpha 90.0000000000 _cell_angle_beta 50.4864232046 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6073081243 0.7987617985 -0.5250327852 S2 -0.0456008000 3 C8_0 C 0.5607620037 0.6305285776 -0.4875656545 C3 0.4517458000 2 C11_0 C 0.6736617057 0.6913111808 -0.5868783261 C3 0.0995224000 2 N0_0 N 0.4983201218 0.6212001424 -0.4321720059 N -0.5066723000 2 C9_0 C 0.5966537153 0.4951315234 -0.5222123562 C3 -0.4854364000 2 C1_0 C 0.7351793792 0.7714619462 -0.6398671409 C4 -0.1639421000 3 C10_0 C 0.6602507550 0.5325720323 -0.5785820264 C3 -0.1193350000 2 C2_0 C 0.4515588106 0.7339497086 -0.3948777179 C3 0.4659746000 2 H0_0 H 0.4797297616 0.5081947546 -0.4154257030 H 0.3325750000 0 C0_0 C 0.5722136886 0.3403642277 -0.5016900565 C2 0.5043514000 1 H1_0 H 0.7649901880 0.8154055644 -0.6276357637 H 0.0677642000 0 H2_0 H 0.7250575278 0.8724984073 -0.6573569787 H 0.0677642000 0 H3_0 H 0.7653995708 0.6866545584 -0.6777713937 H 0.0677642000 0 H8_0 H 0.6942798916 0.4439486329 -0.6123825057 H 0.1201610000 0 C3_0 C 0.3856737926 0.6866982409 -0.3433626884 C3 -0.3694294000 2 C7_0 C 0.4641735502 0.8980718277 -0.4052274840 C3 -0.1393062000 2 N2_0 N 0.5517179179 0.2120195590 -0.4836645377 N -0.4826460000 1 N1_0 N 0.3666793821 0.5241251268 -0.3269775348 N 0.6580224000 2 C4_0 C 0.3362043446 0.8010162685 -0.3065329502 C3 -0.0094750000 2 C6_0 C 0.4151907320 1.0084048625 -0.3675166018 C3 -0.1201610000 2 H7_0 H 0.5128710976 0.9423432576 -0.4433975865 H 0.1201610000 0 O0_0 O 0.4100277543 0.4164145293 -0.3567954080 O1 -0.3770620000 2 O1_0 O 0.3079156072 0.4902961829 -0.2835130673 O1 -0.3770620000 2 C5_0 C 0.3505831874 0.9606827954 -0.3178238984 C3 -0.1201610000 2 H4_0 H 0.2866067122 0.7603734616 -0.2689294369 H 0.1201610000 0 H6_0 H 0.4272650908 1.1339392610 -0.3770219740 H 0.1201610000 0 H5_0 H 0.3121739562 1.0478041646 -0.2880581959 H 0.1201610000 0 O0_1 O 0.5815120848 0.9769331520 -0.3880385858 O1 -0.3770620000 2 N1_1 N 0.6235947136 1.0865440495 -0.4186405160 N 0.6580224000 2 O1_1 O 0.6820360166 1.0559435029 -0.4638429297 O1 -0.3770620000 2 C3_1 C 0.6036035499 1.2483019422 -0.4004166544 C3 -0.3694294000 2 C2_1 C 0.5382649946 1.2920420582 -0.3467475429 C3 0.4659746000 2 C4_1 C 0.6519747164 1.3647196322 -0.4372056046 C3 -0.0094750000 2 N0_1 N 0.4914337616 1.1775508995 -0.3110043630 N -0.5066723000 2 C7_1 C 0.5261397177 1.4552352642 -0.3329172636 C3 -0.1393062000 2 C5_1 C 0.6379843236 1.5235258304 -0.4225600960 C3 -0.1201610000 2 H4_1 H 0.7008896744 1.3263156767 -0.4771630532 H 0.1201610000 0 C8_1 C 0.4282866891 1.1854981409 -0.2560772413 C3 0.4517458000 2 H0_1 H 0.5103871923 1.0653411793 -0.3285595790 H 0.3325750000 0 C6_1 C 0.5745542263 1.5678057346 -0.3696720488 C3 -0.1201610000 2 H7_1 H 0.4783727400 1.4975720569 -0.2923200198 H 0.1201610000 0 H5_1 H 0.6757262668 1.6127445387 -0.4517170234 H 0.1201610000 0 S0_1 S 0.3796761556 1.3527137200 -0.2212863963 S2 -0.0456008000 3 C9_1 C 0.3928616213 1.0511270703 -0.2202753169 C3 -0.4854364000 2 H6_1 H 0.5625782455 1.6921161543 -0.3567655405 H 0.1201610000 0 C11_1 C 0.3133766989 1.2466236655 -0.1590405373 C3 0.0995224000 2 C0_1 C 0.4172665783 0.8952394522 -0.2382710187 C2 0.5043514000 1 C10_1 C 0.3282534577 1.0888187684 -0.1650715413 C3 -0.1193350000 2 C1_1 C 0.2509472899 1.3282095220 -0.1080508128 C4 -0.1639421000 3 N2_1 N 0.4361115751 0.7648138013 -0.2536094440 N -0.4826460000 1 H8_1 H 0.2948697667 1.0007999844 -0.1304576188 H 0.1201610000 0 H1_1 H 0.2219360223 1.3644534850 -0.1220829968 H 0.0677642000 0 H2_1 H 0.2600043667 1.4339833451 -0.0917031343 H 0.0677642000 0 H3_1 H 0.2204157131 1.2480475422 -0.0685139109 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 11.0527751798 _cell_length_b 8.3234043862 _cell_length_c 27.0715260077 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.3688843483 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1854963165 0.1428688781 0.9040380067 S2 -0.0456008000 3 C8_0 C -0.1039285956 -0.0338646674 0.9182725615 C3 0.4517458000 2 C11_0 C -0.3241399241 0.0431051849 0.8810691831 C3 0.0995224000 2 N0_0 N 0.0195093950 -0.0505361211 0.9393770620 N -0.5066723000 2 C9_0 C -0.1830361031 -0.1663729999 0.9049820451 C3 -0.4854364000 2 C1_0 C -0.4405309393 0.1368853285 0.8639218069 C4 -0.1639421000 3 C10_0 C -0.3075967586 -0.1198398343 0.8837527570 C3 -0.1193350000 2 C2_0 C 0.1119844521 0.0597487012 0.9546299705 C3 0.4659746000 2 H0_0 H 0.0530077750 -0.1670519048 0.9455553055 H 0.3325750000 0 C0_0 C -0.1402125535 -0.3257332258 0.9128360016 C2 0.5043514000 1 H1_0 H -0.4780248095 0.1777440942 0.8963848191 H 0.0677642000 0 H2_0 H -0.5106123876 0.0621663585 0.8395545581 H 0.0677642000 0 H3_0 H -0.4261368333 0.2438358934 0.8421189513 H 0.0677642000 0 H8_0 H -0.3815913092 -0.2059504229 0.8708420570 H 0.1201610000 0 C3_0 C 0.2365284832 0.0061194859 0.9744706371 C3 -0.3694294000 2 C7_0 C 0.0919925956 0.2272502382 0.9518160882 C3 -0.1393062000 2 N2_0 N -0.1005737722 -0.4562495874 0.9197157650 N -0.4826460000 1 N1_0 N 0.2688490063 -0.1605161113 0.9807571954 N 0.6580224000 2 C4_0 C 0.3331050158 0.1177497765 0.9889051893 C3 -0.0094750000 2 C6_0 C 0.1883483683 0.3348680106 0.9665253150 C3 -0.1201610000 2 H7_0 H 0.0000777290 0.2770413851 0.9378155406 H 0.1201610000 0 O0_0 O 0.1848894096 -0.2656666847 0.9684782568 O1 -0.3770620000 2 O1_0 O 0.3785835009 -0.2000381395 0.9982757066 O1 -0.3770620000 2 C5_0 C 0.3102205309 0.2807889397 0.9846755194 C3 -0.1201610000 2 H4_0 H 0.4259892052 0.0729922707 1.0037799167 H 0.1201610000 0 H6_0 H 0.1685909858 0.4631138503 0.9641815010 H 0.1201610000 0 H5_0 H 0.3858063617 0.3661077780 0.9960530157 H 0.1201610000 0 H6_1 H -0.1759595718 0.2291582641 0.7862012861 H 0.1201610000 0 C6_1 C -0.1941279756 0.3578553796 0.7836949629 C3 -0.1201610000 2 C5_1 C -0.3161743525 0.4138436435 0.7671168831 C3 -0.1201610000 2 C7_1 C -0.0962069728 0.4637326343 0.7970507704 C3 -0.1393062000 2 C4_1 C -0.3376464439 0.5771554515 0.7630132299 C3 -0.0094750000 2 H5_1 H -0.3931611612 0.3301494066 0.7569160866 H 0.1201610000 0 C2_1 C -0.1144523362 0.6316417377 0.7938148885 C3 0.4659746000 2 H7_1 H -0.0042615337 0.4130582467 0.8102662619 H 0.1201610000 0 C3_1 C -0.2390271293 0.6871266118 0.7752228942 C3 -0.3694294000 2 H4_1 H -0.4307409168 0.6243780859 0.7501199782 H 0.1201610000 0 N0_1 N -0.0204345231 0.7403402234 0.8077651051 N -0.5066723000 2 N1_1 N -0.2694658582 0.8536543397 0.7675964963 N 0.6580224000 2 C8_1 C 0.1026892711 0.7229484414 0.8292573423 C3 0.4517458000 2 H0_1 H -0.0530531957 0.8571427870 0.8013373785 H 0.3325750000 0 O0_1 O -0.1843828036 0.9579518964 0.7792756151 O1 -0.3770620000 2 O1_1 O -0.3786526428 0.8944799047 0.7493611972 O1 -0.3770620000 2 S0_1 S 0.1839652110 0.5463808553 0.8439751209 S2 -0.0456008000 3 C9_1 C 0.1816892410 0.8553840501 0.8431412090 C3 -0.4854364000 2 C11_1 C 0.3219054501 0.6458600060 0.8683100838 C3 0.0995224000 2 C0_1 C 0.1391864965 1.0146719560 0.8349917927 C2 0.5043514000 1 C10_1 C 0.3056468763 0.8088212908 0.8653685329 C3 -0.1193350000 2 C1_1 C 0.4374687853 0.5521158284 0.8874865874 C4 -0.1639421000 3 N2_1 N 0.0998892764 1.1452311381 0.8274891710 N -0.4826460000 1 H8_1 H 0.3791782791 0.8948098779 0.8791550384 H 0.1201610000 0 H1_1 H 0.4791561557 0.5109650219 0.8561725947 H 0.0677642000 0 H2_1 H 0.5053435301 0.6268540867 0.9129749459 H 0.0677642000 0 H3_1 H 0.4201902466 0.4453160495 0.9087943408 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1076 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.2339787149 _cell_length_b 8.3406280326 _cell_length_c 28.1794326582 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.9884978786 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2018104767 0.2560289531 0.9036616575 S2 -0.0456008000 3 C8_0 C -0.1225152705 0.0776177723 0.9169904515 C3 0.4517458000 2 C11_0 C -0.3389389838 0.1599011243 0.8773120672 C3 0.0995224000 2 N0_0 N -0.0005650222 0.0560870924 0.9391946297 N -0.5066723000 2 C9_0 C -0.2014691506 -0.0526897584 0.9013818146 C3 -0.4854364000 2 C1_0 C -0.4543898800 0.2547082842 0.8581785138 C4 -0.1639421000 3 C10_0 C -0.3236560222 -0.0030624294 0.8787021074 C3 -0.1193350000 2 C2_0 C 0.0964356861 0.1607446712 0.9544502776 C3 0.4659746000 2 H0_0 H 0.0297244177 -0.0618985835 0.9446123516 H 0.3325750000 0 C0_0 C -0.1595735130 -0.2125727153 0.9080496872 C2 0.5043514000 1 H1_0 H -0.5181796972 0.2881950194 0.8865592611 H 0.0677642000 0 H2_0 H -0.5125614338 0.1838185023 0.8315966778 H 0.0677642000 0 H3_0 H -0.4252981116 0.3657765175 0.8408886050 H 0.0677642000 0 H8_0 H -0.3964182608 -0.0865334935 0.8633866397 H 0.1201610000 0 C3_0 C 0.2211072033 0.0993094577 0.9728237522 C3 -0.3694294000 2 C7_0 C 0.0822321005 0.3291424689 0.9525158930 C3 -0.1393062000 2 N2_0 N -0.1202064645 -0.3433052444 0.9143349161 N -0.4826460000 1 N1_0 N 0.2469692785 -0.0689056570 0.9781885467 N 0.6580224000 2 C4_0 C 0.3248851732 0.2037755092 0.9865135635 C3 -0.0094750000 2 C6_0 C 0.1846545423 0.4298549499 0.9670522323 C3 -0.1201610000 2 H7_0 H -0.0099080113 0.3836693997 0.9394021759 H 0.1201610000 0 O0_0 O 0.1558240645 -0.1686442156 0.9674965392 O1 -0.3770620000 2 O1_0 O 0.3577674782 -0.1153866588 0.9934011839 O1 -0.3770620000 2 C5_0 C 0.3072071437 0.3677226013 0.9837146714 C3 -0.1201610000 2 H4_0 H 0.4178566781 0.1510299786 0.9994348782 H 0.1201610000 0 H6_0 H 0.1693778125 0.5591695816 0.9655376039 H 0.1201610000 0 H5_0 H 0.3867398760 0.4485838269 0.9953300500 H 0.1201610000 0 H6_1 H -0.1725354423 0.3436855890 0.7874698502 H 0.1201610000 0 C6_1 C -0.1894251610 0.4725014472 0.7847537832 C3 -0.1201610000 2 C5_1 C -0.3134158025 0.5307456065 0.7683228764 C3 -0.1201610000 2 C7_1 C -0.0876549725 0.5763473732 0.7974709911 C3 -0.1393062000 2 C4_1 C -0.3328374665 0.6941149886 0.7642190442 C3 -0.0094750000 2 H5_1 H -0.3932907381 0.4489020983 0.7581234742 H 0.1201610000 0 C2_1 C -0.1036278006 0.7441805089 0.7937436245 C3 0.4659746000 2 H7_1 H 0.0055366543 0.5245550294 0.8105123976 H 0.1201610000 0 C3_1 C -0.2298757722 0.8018665179 0.7758718190 C3 -0.3694294000 2 H4_1 H -0.4273417782 0.7428112369 0.7514645709 H 0.1201610000 0 N0_1 N -0.0064008353 0.8510572747 0.8070182540 N -0.5066723000 2 N1_1 N -0.2577721300 0.9687358307 0.7687745229 N 0.6580224000 2 C8_1 C 0.1148491383 0.8327041444 0.8300459951 C3 0.4517458000 2 H0_1 H -0.0364471270 0.9678916326 0.7996817929 H 0.3325750000 0 O0_1 O -0.1667561323 1.0705601168 0.7768408272 O1 -0.3770620000 2 O1_1 O -0.3705213884 1.0121182573 0.7546460673 O1 -0.3770620000 2 S0_1 S 0.1947012016 0.6560316691 0.8451481229 S2 -0.0456008000 3 C9_1 C 0.1925334478 0.9644995942 0.8452647479 C3 -0.4854364000 2 C11_1 C 0.3301524926 0.7547103623 0.8716977481 C3 0.0995224000 2 C0_1 C 0.1508264043 1.1238653515 0.8375002444 C2 0.5043514000 1 C10_1 C 0.3141364504 0.9173940468 0.8690179528 C3 -0.1193350000 2 C1_1 C 0.4443008217 0.6614747079 0.8927552762 C4 -0.1639421000 3 N2_1 N 0.1127572907 1.2547782879 0.8304141470 N -0.4826460000 1 H8_1 H 0.3855388157 1.0025425612 0.8843330320 H 0.1201610000 0 H1_1 H 0.5099646298 0.6242712300 0.8653681139 H 0.0677642000 0 H2_1 H 0.5008209725 0.7347249136 0.9191926368 H 0.0677642000 0 H3_1 H 0.4131747305 0.5525707980 0.9107220992 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1077 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.8895220504 _cell_length_b 7.1772179568 _cell_length_c 16.2247168594 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.9510983493 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7326440171 0.8315980294 0.4439478329 S2 -0.0456008000 3 C8_0 C -0.6448017153 0.7626920073 0.3761840219 C3 0.4517458000 2 C11_0 C -0.8729743984 0.8569774720 0.3597842458 C3 0.0995224000 2 N0_0 N -0.5171896419 0.7191082326 0.3983288473 N -0.5066723000 2 C9_0 C -0.7241561130 0.7570827771 0.2906267318 C3 -0.4854364000 2 C1_0 C -0.9938274094 0.9130279273 0.3782503690 C4 -0.1639421000 3 C10_0 C -0.8525878389 0.8137827447 0.2825709230 C3 -0.1193350000 2 C2_0 C -0.4248638245 0.7086122758 0.4761494705 C3 0.4659746000 2 H0_0 H -0.4795647000 0.6843467576 0.3484046598 H 0.3325750000 0 C0_0 C -0.6809990142 0.6902449583 0.2222343091 C2 0.5043514000 1 H1_0 H -1.0624931277 0.9690320593 0.3199354214 H 0.0677642000 0 H2_0 H -0.9773203018 1.0208045590 0.4284078744 H 0.0677642000 0 H3_0 H -1.0396129142 0.7923455944 0.3997082684 H 0.0677642000 0 H8_0 H -0.9256920144 0.8240163142 0.2206510040 H 0.1201610000 0 C3_0 C -0.2964412019 0.6535226955 0.4800840268 C3 -0.3694294000 2 C7_0 C -0.4487200941 0.7494364151 0.5553482519 C3 -0.1393062000 2 N2_0 N -0.6445443009 0.6268304318 0.1670814512 N -0.4826460000 1 N1_0 N -0.2601534371 0.6027282864 0.4052948223 N 0.6580224000 2 C4_0 C -0.1995801526 0.6453787135 0.5594964654 C3 -0.0094750000 2 C6_0 C -0.3524161936 0.7396605188 0.6326431897 C3 -0.1201610000 2 H7_0 H -0.5435866942 0.7916080853 0.5576978987 H 0.1201610000 0 O0_0 O -0.3426083710 0.6112850331 0.3316727276 O1 -0.3770620000 2 O1_0 O -0.1473177477 0.5519039852 0.4133867645 O1 -0.3770620000 2 C5_0 C -0.2267179564 0.6890275453 0.6351598953 C3 -0.1201610000 2 H4_0 H -0.1041300147 0.6021852786 0.5586522577 H 0.1201610000 0 H6_0 H -0.3746693822 0.7742257923 0.6920731608 H 0.1201610000 0 H5_0 H -0.1517655895 0.6847147547 0.6964539420 H 0.1201610000 0 #END