############################################# # Avant-garde Materials Simulation ############################################# data_ON_TMFF_optimized _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.3073492283 _cell_length_b 16.6195368117 _cell_length_c 16.1631932834 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.7604651765 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S1 S 0.6788945262 0.5761730571 0.9069032491 SAN~~|_SAN[~CTR-~][~CTR-~]| -0.0456007177 3 O1 O 0.7293214170 0.6873888807 0.5970661058 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 O2 O 0.3991046276 0.6494161898 0.5091225022 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 N1 N 0.7283616674 0.6179953589 0.7392117997 NTR---H|_NTR-H[-CTR~~][-CTR~~]| -0.5066725512 2 N2 N 0.5280516813 0.6397980063 0.5747326754 NTRF1-|_NTRF1OFm1/2OFm1/2[-CTR~~]| 0.6580229063 2 N3 N 1.2562617065 0.7869557519 0.7254696774 N|_N[CST-]| -0.4826456422 1 C1 C 1.1376294365 0.7465302128 0.7787122049 CST-|_CSTN[-CTR~~]| 0.5043510811 1 C2 C 0.8489017874 0.6242922813 1.0628649392 CTE----|_CTE-H-H-H[-CTR~~]| -0.1639420941 3 C3 C 0.5525928441 0.5595634246 0.7060306853 CTR-~~|_CTR[-NTR--H][~CTR-~][~CTR-~]| 0.4659748486 2 C4 C 0.4480799806 0.5699724779 0.6254443134 CTR-~~|_CTR[-NTRF1][~CTR-~][~CTR-~]| -0.3694299989 2 C5 C 0.2634617227 0.5113938261 0.5908554214 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.0094747681 2 C6 C 0.1829204973 0.4410313158 0.6330236621 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C7 C 0.2880685860 0.4287857499 0.7106343375 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C8 C 0.4684032578 0.4865711659 0.7467062031 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1393063560 2 C9 C 0.8067659020 0.6304560354 0.8185670614 CTR-~~|_CTR[-NTR--H][~CTR-~][~SAN~]| 0.4517461369 2 C10 C 0.9951754090 0.6940022580 0.8394200041 CTR-~~|_CTR[-CST][~CTR-~][~CTR-~]| -0.4854370833 2 C11 C 1.0263729117 0.6982870494 0.9267240524 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1193347071 2 C12 C 0.8693301922 0.6387037972 0.9714306180 CTR-~~|_CTR[-CTE---][~CTR-~][~SAN~]| 0.0995222526 2 H1 H 0.7861126125 0.6636508124 0.6978261047 H-N|_H[-NTR--]| 0.3325751983 0 H2 H 1.0091930344 0.6639373235 1.0932447713 H-|_H[-CTE---]| 0.0677641896 0 H3 H 0.9078905960 0.5618077462 1.0773634336 H-|_H[-CTE---]| 0.0677641896 0 H4 H 0.6120636639 0.6366733521 1.0916402469 H-|_H[-CTE---]| 0.0677641896 0 H5 H 0.1911245074 0.5233326319 0.5290274752 H-|_H[-CTR~~]| 0.1201611472 0 H6 H 0.0431746649 0.3953081460 0.6051593579 H-|_H[-CTR~~]| 0.1201611472 0 H7 H 0.2337709310 0.3724812603 0.7435923650 H-|_H[-CTR~~]| 0.1201611472 0 H8 H 0.5556970687 0.4728166374 0.8059323038 H-|_H[-CTR~~]| 0.1201611472 0 H9 H 1.1621102879 0.7443441055 0.9554253346 H-|_H[-CTR~~]| 0.1201611472 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_Y_TMFF_optimized _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 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 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.6839433095 _cell_length_b 15.5213982678 _cell_length_c 8.3179926193 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.2064229927 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S1 S 0.1239193318 0.6182977580 0.3041360900 SAN~~|_SAN[~CTR-~][~CTR-~]| -0.0456007177 3 O1 O 0.4357000824 0.6770485429 -0.1464706257 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 O2 O 0.6118824396 0.6043975807 -0.2804310338 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 N1 N 0.3951772634 0.6541218447 0.1610540558 NTR---H|_NTR-H[-CTR~~][-CTR~~]| -0.5066725512 2 N2 N 0.5487979891 0.6274844675 -0.1506026706 NTRF1-|_NTRF1OFm1/2OFm1/2[-CTR~~]| 0.6580229063 2 N3 N 0.5956978060 0.7861679256 0.4694084689 N|_N[CST-]| -0.4826456422 1 C1 C 0.4797802873 0.7478185710 0.4605608950 CST-|_CSTN[-CTR~~]| 0.5043510811 1 C2 C -0.0576118393 0.6331632788 0.5819799379 CTE----|_CTE-H-H-H[-CTR~~]| -0.1639420941 3 C3 C 0.5307816128 0.6084733078 0.1493962099 CTR-~~|_CTR[-NTR--H][~CTR-~][~CTR-~]| 0.4659748486 2 C4 C 0.6071294248 0.5943501618 -0.0015537874 CTR-~~|_CTR[-NTRF1][~CTR-~][~CTR-~]| -0.3694299989 2 C5 C 0.7431598292 0.5454395360 -0.0116807354 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.0094747681 2 C6 C 0.8048680787 0.5077080856 0.1233163248 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C7 C 0.7329075617 0.5205407920 0.2713313732 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C8 C 0.5995216781 0.5701920960 0.2850067585 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1393063560 2 C9 C 0.3059260223 0.6620242586 0.2961919336 CTR-~~|_CTR[-NTR--H][~CTR-~][~SAN~]| 0.4517461369 2 C10 C 0.3401174922 0.7027451110 0.4407306609 CTR-~~|_CTR[-CST][~CTR-~][~CTR-~]| -0.4854370833 2 C11 C 0.2172292547 0.6956366668 0.5564931982 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1193347071 2 C12 C 0.0918419483 0.6524506965 0.4995085059 CTR-~~|_CTR[-CTE---][~CTR-~][~SAN~]| 0.0995222526 2 H1 H 0.3466813368 0.6683910687 0.0520756966 H-N|_H[-NTR--]| 0.3325751983 0 H2 H -0.0832245245 0.5638032295 0.5800319508 H-|_H[-CTE---]| 0.0677641896 0 H3 H -0.1534269828 0.6667673112 0.5233507897 H-|_H[-CTE---]| 0.0677641896 0 H4 H -0.0571085459 0.6535230346 0.7084852981 H-|_H[-CTE---]| 0.0677641896 0 H5 H 0.7963546982 0.5372421844 -0.1304144454 H-|_H[-CTR~~]| 0.1201611472 0 H6 H 0.9079188374 0.4678126040 0.1133155466 H-|_H[-CTR~~]| 0.1201611472 0 H7 H 0.7800547092 0.4908823493 0.3786704859 H-|_H[-CTR~~]| 0.1201611472 0 H8 H 0.5449042632 0.5777836010 0.4026832129 H-|_H[-CTR~~]| 0.1201611472 0 H9 H 0.2221148442 0.7224828626 0.6778786207 H-|_H[-CTR~~]| 0.1201611472 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_R_TMFF_optimized _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4262565676 _cell_length_b 7.7541879992 _cell_length_c 11.9914102487 _cell_angle_alpha 71.5358029126 _cell_angle_beta 73.3010486131 _cell_angle_gamma 63.5083850963 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S1 S 0.3985442432 0.2434363028 0.6476865022 SAN~~|_SAN[~CTR-~][~CTR-~]| -0.0456007177 3 O1 O 0.0965300860 0.6261705443 0.9848728314 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 O2 O 0.1585662667 0.4714004428 1.1655585425 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 N1 N 0.3193674631 0.4732848965 0.8046655542 NTR---H|_NTR-H[-CTR~~][-CTR~~]| -0.5066725512 2 N2 N 0.2063027779 0.4872849393 1.0550132354 NTRF1-|_NTRF1OFm1/2OFm1/2[-CTR~~]| 0.6580229063 2 N3 N 0.0386564361 0.9707193019 0.6541728506 N|_N[CST-]| -0.4826456422 1 C1 C 0.1096844299 0.8134907066 0.6330554826 CST-|_CSTN[-CTR~~]| 0.5043510811 1 C2 C 0.3328244635 0.2520403412 0.4271527421 CTE----|_CTE-H-H-H[-CTR~~]| -0.1639420941 3 C3 C 0.4461222088 0.3395025606 0.8831533328 CTR-~~|_CTR[-NTR--H][~CTR-~][~CTR-~]| 0.4659748486 2 C4 C 0.3932991974 0.3434116784 1.0067767715 CTR-~~|_CTR[-NTRF1][~CTR-~][~CTR-~]| -0.3694299989 2 C5 C 0.5226503270 0.2040151393 1.0877306186 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.0094747681 2 C6 C 0.7076285441 0.0630287276 1.0490069731 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C7 C 0.7649720970 0.0610419698 0.9283656009 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C8 C 0.6374134208 0.1957762137 0.8468852455 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1393063560 2 C9 C 0.3078643628 0.4607573543 0.6957310348 CTR-~~|_CTR[-NTR--H][~CTR-~][~SAN~]| 0.4517461369 2 C10 C 0.2022237027 0.6203199699 0.6127723994 CTR-~~|_CTR[-CST][~CTR-~][~CTR-~]| -0.4854370833 2 C11 C 0.2033961211 0.5635774687 0.5098356824 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1193347071 2 C12 C 0.3027395500 0.3646004955 0.5158975885 CTR-~~|_CTR[-CTE---][~CTR-~][~SAN~]| 0.0995222526 2 H1 H 0.1985207916 0.5828373193 0.8413049246 H-N|_H[-NTR--]| 0.3325751983 0 H2 H 0.2677320465 0.1388879232 0.4671720403 H-|_H[-CTE---]| 0.0677641896 0 H3 H 0.4722847622 0.2118050526 1.1816431794 H-|_H[-CTR~~]| 0.1201611472 0 H4 H 0.8080768949 -0.0440853488 1.1119943107 H-|_H[-CTR~~]| 0.1201611472 0 H5 H 0.9118542182 -0.0472700797 0.8962037194 H-|_H[-CTR~~]| 0.1201611472 0 H6 H 0.6890247030 0.1920223146 0.7528000847 H-|_H[-CTR~~]| 0.1201611472 0 H7 H 0.1294085037 0.6680266973 0.4346461047 H-|_H[-CTR~~]| 0.1201611472 0 H8 H 0.4958000220 0.1772795298 0.3926584321 H-|_H[-CTE---]| 0.0677641896 0 H9 H 0.2569904194 0.3505871652 0.3507868527 H-|_H[-CTE---]| 0.0677641896 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_OP_TMFF_optimized _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 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 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.7661636509 _cell_length_b 13.1083543518 _cell_length_c 11.6409457910 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.2544605532 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S1 S 0.0380363352 0.8413352732 0.5327976169 SAN~~|_SAN[~CTR-~][~CTR-~]| -0.0456007177 3 O1 O 0.1590877893 0.5352348552 0.9752337707 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 O2 O 0.0220789967 0.5091427485 0.7851313595 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 N1 N -0.0429558455 0.6746823780 0.6508471009 NTR---H|_NTR-H[-CTR~~][-CTR~~]| -0.5066725512 2 N2 N 0.0623028693 0.5651157109 0.8759285481 NTRF1-|_NTRF1OFm1/2OFm1/2[-CTR~~]| 0.6580229063 2 N3 N -0.2222883032 0.4902164967 0.4123674083 N|_N[CST-]| -0.4826456422 1 C1 C 0.0399599664 0.9182555710 0.3093832266 CTE----|_CTE-H-H-H[-CTR~~]| -0.1639420941 3 C2 C -0.1679295880 0.5740613951 0.4199172570 CST-|_CSTN[-CTR~~]| 0.5043510811 1 C3 C -0.0567462843 0.7196203422 0.7543730751 CTR-~~|_CTR[-NTR--H][~CTR-~][~CTR-~]| 0.4659748486 2 C4 C -0.0050475182 0.6668742665 0.8658123394 CTR-~~|_CTR[-NTRF1][~CTR-~][~CTR-~]| -0.3694299989 2 C5 C -0.0180958832 0.7133429251 0.9718783364 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.0094747681 2 C6 C -0.0850165319 0.8111956095 0.9701840617 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C7 C -0.1397547301 0.8637589067 0.8626540469 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C8 C -0.1263056646 0.8190010666 0.7565457114 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1393063560 2 C9 C -0.0455972046 0.7205797679 0.5446235679 CTR-~~|_CTR[-NTR--H][~CTR-~][~SAN~]| 0.4517461369 2 C10 C -0.0995582930 0.6742671162 0.4326393226 CTR-~~|_CTR[-CST][~CTR-~][~CTR-~]| -0.4854370833 2 C11 C -0.0765428561 0.7388065642 0.3388264524 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1193347071 2 C12 C -0.0043066699 0.8318145074 0.3790287551 CTR-~~|_CTR[-CTE---][~CTR-~][~SAN~]| 0.0995222526 2 H1 H -0.0097716050 0.5987048052 0.6590862999 H-N|_H[-NTR--]| 0.3325751983 0 H2 H 0.0216116346 0.6683843620 1.0542011320 H-|_H[-CTR~~]| 0.1201611472 0 H3 H -0.0999806449 0.8463936677 1.0516079846 H-|_H[-CTR~~]| 0.1201611472 0 H4 H -0.1960418721 0.9402227207 0.8613763634 H-|_H[-CTR~~]| 0.1201611472 0 H5 H -0.1734446046 0.8609797194 0.6730739993 H-|_H[-CTR~~]| 0.1201611472 0 H6 H -0.1108949338 0.7158149168 0.2449402486 H-|_H[-CTR~~]| 0.1201611472 0 H7 H 0.1739307726 0.9491685545 0.3528109970 H-|_H[-CTE---]| 0.0677641896 0 H8 H -0.0574604107 0.9806921496 0.3012248173 H-|_H[-CTE---]| 0.0677641896 0 H9 H 0.0385111435 0.8950795921 0.2184224054 H-|_H[-CTE---]| 0.0677641896 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_YN_TMFF_optimized _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.4131831527 _cell_length_b 11.2059432120 _cell_length_c 12.3005232897 _cell_angle_alpha 70.0260544250 _cell_angle_beta 88.4236482877 _cell_angle_gamma 88.5008136643 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S1 S 0.4397885745 0.2397967859 0.1293287096 SAN~~|_SAN[~CTR-~][~CTR-~]| -0.0456007177 3 N1 N 0.9974045888 0.6562554963 0.1027631099 NTRF1-|_NTRF1OFm1/2OFm1/2[-CTR~~]| 0.6580229063 2 O1 O 1.0997877590 0.5764862979 0.0593223245 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 N2 N 0.7629099094 0.3991772253 0.1968957630 NTR---H|_NTR-H[-CTR~~][-CTR~~]| -0.5066725512 2 C1 C 0.6692502664 0.4900179923 0.2421742531 CTR-~~|_CTR[-NTR--H][~CTR-~][~CTR-~]| 0.4659748486 2 C2 C 0.4557112667 0.4648423525 0.3346751585 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1393063560 2 C3 C 0.7784107012 0.6165705185 0.1964933978 CTR-~~|_CTR[-NTRF1][~CTR-~][~CTR-~]| -0.3694299989 2 O2 O 1.0783635542 0.7696795251 0.0655301909 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 C4 C 0.6481697572 0.2806533976 0.2265279795 CTR-~~|_CTR[-NTR--H][~CTR-~][~SAN~]| 0.4517461369 2 C5 C 0.6803406340 0.7090143510 0.2439391460 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.0094747681 2 C6 C 0.5294131091 0.0676332667 0.3259427300 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1193347071 2 C7 C 0.3883354440 0.0866214025 0.2233323618 CTR-~~|_CTR[-CTE---][~CTR-~][~SAN~]| 0.0995222526 2 C8 C 0.3581253070 0.5590091998 0.3787640641 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C9 C 0.4738459568 0.6802299267 0.3351551937 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C10 C 0.8533511890 0.1878856173 0.4204366016 CST-|_CSTN[-CTR~~]| 0.5043510811 1 N3 N 0.9967237828 0.2008138555 0.4943750722 N|_N[CST-]| -0.4826456422 1 C11 C 0.2098619857 -0.0031536966 0.1858616795 CTE----|_CTE-H-H-H[-CTR~~]| -0.1639420941 3 C12 C 0.6794664008 0.1782917483 0.3291732947 CTR-~~|_CTR[-CST][~CTR-~][~CTR-~]| -0.4854370833 2 H1 H 0.3635733581 0.3699756032 0.3719692531 H-|_H[-CTR~~]| 0.1201611472 0 H2 H 0.7738247810 0.8039898761 0.2063953152 H-|_H[-CTR~~]| 0.1201611472 0 H3 H 0.5305442356 -0.0232382037 0.3971700980 H-|_H[-CTR~~]| 0.1201611472 0 H4 H 0.1918007619 0.5369733891 0.4497212712 H-|_H[-CTR~~]| 0.1201611472 0 H5 H 0.4014049349 0.7521111215 0.3723015948 H-|_H[-CTR~~]| 0.1201611472 0 H6 H 0.0057547374 0.0436294579 0.1394484030 H-|_H[-CTE---]| 0.0677641896 0 H7 H 0.1346545059 -0.0843562897 0.2605749631 H-|_H[-CTE---]| 0.0677641896 0 H8 H 0.3439301253 -0.0402540876 0.1272023860 H-|_H[-CTE---]| 0.0677641896 0 H9 H 0.8702618145 0.4360871041 0.1177597274 H-N|_H[-NTR--]| 0.3325751983 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_ORP_TMFF_optimized _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+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 -x+1/2,y+1/2,z 8 x,-y+1/2,z+1/2 _cell_length_a 12.8550185823 _cell_length_b 8.1030917332 _cell_length_c 22.4463932942 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S1 S 0.6804643056 0.0623556337 0.5277142870 SAN~~|_SAN[~CTR-~][~CTR-~]| -0.0456007177 3 N1 N 0.6275994611 -0.1578287303 0.7564774339 NTRF1-|_NTRF1OFm1/2OFm1/2[-CTR~~]| 0.6580229063 2 O1 O 0.6382054632 -0.1799002808 0.8113771129 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 O2 O 0.6215367098 -0.2766063377 0.7208364594 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 N2 N 0.6072444031 -0.0845465315 0.6305775481 NTR---H|_NTR-H[-CTR~~][-CTR~~]| -0.5066725512 2 C1 C 0.6231273697 0.0086676858 0.7329598981 CTR-~~|_CTR[-NTRF1][~CTR-~][~CTR-~]| -0.3694299989 2 C2 C 0.6278400934 0.1379869909 0.7746132571 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.0094747681 2 C3 C 0.6152248896 0.0419534255 0.6706628033 CTR-~~|_CTR[-NTR--H][~CTR-~][~CTR-~]| 0.4659748486 2 C4 C 0.5813760006 -0.2123956059 0.5335499561 CTR-~~|_CTR[-CST][~CTR-~][~CTR-~]| -0.4854370833 2 C5 C 0.6252100075 0.3009279119 0.7561107635 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C6 C 0.6176069846 0.3360251638 0.6957696126 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C7 C 0.6155851083 -0.0840721602 0.5697927563 CTR-~~|_CTR[-NTR--H][~CTR-~][~SAN~]| 0.4517461369 2 C8 C 0.6984780053 0.0233412843 0.4043008526 CTE----|_CTE-H-H-H[-CTR~~]| -0.1639420941 3 N3 N 0.4845086875 -0.4574998739 0.5814870560 N|_N[CST-]| -0.4826456422 1 C9 C 0.6052330269 -0.1861716418 0.4719568248 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1193347071 2 C10 C 0.6591590437 -0.0433814093 0.4618506008 CTR-~~|_CTR[-CTE---][~CTR-~][~SAN~]| 0.0995222526 2 C11 C 0.6120319001 0.2096914725 0.6537986371 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1393063560 2 C12 C 0.5279501606 -0.3486144398 0.5578636168 CST-|_CSTN[-CTR~~]| 0.5043510811 1 H1 H 0.6283546960 0.4012551314 0.7883703329 H-|_H[-CTR~~]| 0.1201611472 0 H2 H 0.6008057244 0.2423300779 0.6072973012 H-|_H[-CTR~~]| 0.1201611472 0 H3 H 0.6766179777 -0.0566153440 0.3666961820 H-|_H[-CTE---]| 0.0677641896 0 H4 H 0.6131358370 0.4639889932 0.6809176761 H-|_H[-CTR~~]| 0.1201611472 0 H5 H 0.6327359927 0.1049697090 0.8217697239 H-|_H[-CTR~~]| 0.1201611472 0 H6 H 0.5844172269 -0.2726769241 0.4364876008 H-|_H[-CTR~~]| 0.1201611472 0 H7 H 0.7839384546 0.0323898931 0.4046913507 H-|_H[-CTE---]| 0.0677641896 0 H8 H 0.6674308604 0.1475522520 0.3955247836 H-|_H[-CTE---]| 0.0677641896 0 H9 H 0.5965882430 -0.1968311953 0.6507009266 H-N|_H[-NTR--]| 0.3325751983 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_YT04_TMFF_optimized _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/n' _symmetry_Int_Tables_number 14 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 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.2757988770 _cell_length_b 11.4604514872 _cell_length_c 12.2686165027 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.1291049854 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S1 S 0.4439400213 0.7838769943 0.0261511280 SAN~~|_SAN[~CTR-~][~CTR-~]| -0.0456007177 3 O1 O 0.5890808160 0.8891659225 0.4226918237 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 O2 O 0.5618047069 0.8339207952 0.5872959156 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 N1 N 0.8139980692 0.4905194577 0.2927426211 N|_N[CST-]| -0.4826456422 1 N2 N 0.5173257606 0.7464727352 0.2511801569 NTR---H|_NTR-H[-CTR~~][-CTR~~]| -0.5066725512 2 H1 H 0.5651887775 0.8255325271 0.2846030960 H-N|_H[-NTR--]| 0.3325751983 0 N3 N 0.5380846813 0.8182566089 0.4830820822 NTRF1-|_NTRF1OFm1/2OFm1/2[-CTR~~]| 0.6580229063 2 C1 C 0.4963663911 0.7102828350 -0.1788076474 CTE----|_CTE-H-H-H[-CTR~~]| -0.1639420941 3 H2 H 0.5751162430 0.6539385624 -0.2155858006 H-|_H[-CTE---]| 0.0677641896 0 H3 H 0.5214673589 0.8011014273 -0.1983599392 H-|_H[-CTE---]| 0.0677641896 0 H4 H 0.3641097329 0.6912520517 -0.2228718113 H-|_H[-CTE---]| 0.0677641896 0 C2 C 0.5314562800 0.6920736838 -0.0540967850 CTR-~~|_CTR[-CTE---][~CTR-~][~SAN~]| 0.0995222526 2 C3 C 0.6334613940 0.6107811037 0.0131815836 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1193347071 2 H5 H 0.7044701807 0.5454338109 -0.0191629667 H-|_H[-CTR~~]| 0.1201611472 0 C4 C 0.6388032763 0.6204414956 0.1304434417 CTR-~~|_CTR[-CST][~CTR-~][~CTR-~]| -0.4854370833 2 C5 C 0.7362697904 0.5498623556 0.2187742524 CST-|_CSTN[-CTR~~]| 0.5043510811 1 C6 C 0.5398183899 0.7119177184 0.1503715687 CTR-~~|_CTR[-NTR--H][~CTR-~][~SAN~]| 0.4517461369 2 C7 C 0.4446795623 0.6809118431 0.3184001664 CTR-~~|_CTR[-NTR--H][~CTR-~][~CTR-~]| 0.4659748486 2 C8 C 0.4528344621 0.7147081128 0.4315518853 CTR-~~|_CTR[-NTRF1][~CTR-~][~CTR-~]| -0.3694299989 2 C9 C 0.3766497446 0.6464530274 0.4986482693 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.0094747681 2 H6 H 0.3862869419 0.6765618091 0.5846670823 H-|_H[-CTR~~]| 0.1201611472 0 C10 C 0.2878231849 0.5467527144 0.4558018718 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 H7 H 0.2262018022 0.4969171679 0.5085928977 H-|_H[-CTR~~]| 0.1201611472 0 C11 C 0.2770461515 0.5119656388 0.3456079555 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 H8 H 0.2054895824 0.4339671290 0.3109942699 H-|_H[-CTR~~]| 0.1201611472 0 C12 C 0.3556658122 0.5770241032 0.2785518784 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1393063560 2 H9 H 0.3432618370 0.5499557283 0.1916611804 H-|_H[-CTR~~]| 0.1201611472 0 #END data_R05_TMFF_optimized _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+1/2,-z 2 x,y,z _cell_length_a 10.6439567088 _cell_length_b 10.8460006087 _cell_length_c 11.3978268514 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.7572114019 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization H1 H 0.5116952845 0.2026985597 0.4630869659 H-|_H[-CTR~~]| 0.1201611472 0 H2 H 0.2064804505 0.1016604844 -0.0052267713 H-N|_H[-NTR--]| 0.3325751983 0 H3 H 0.4552356800 0.4055332353 0.5530282897 H-|_H[-CTE---]| 0.0677641896 0 H4 H 0.4114048741 0.5294103230 0.4372879976 H-|_H[-CTE---]| 0.0677641896 0 H5 H 0.2733834916 0.4477922468 0.4487028840 H-|_H[-CTE---]| 0.0677641896 0 H6 H 0.3001560965 0.4215533087 -0.0347762243 H-|_H[-CTR~~]| 0.1201611472 0 H7 H 0.0130790795 0.1839324731 -0.4516822842 H-|_H[-CTR~~]| 0.1201611472 0 H8 H 0.2461145739 0.5115287144 -0.2536055975 H-|_H[-CTR~~]| 0.1201611472 0 H9 H 0.1035159542 0.3941607118 -0.4627513861 H-|_H[-CTR~~]| 0.1201611472 0 C1 C 0.4346220800 0.0550572218 0.2232441265 CST-|_CSTN[-CTR~~]| 0.5043510811 1 C2 C 0.3931760966 0.1740080231 0.2417422216 CTR-~~|_CTR[-CST][~CTR-~][~CTR-~]| -0.4854370833 2 C3 C 0.4360154219 0.2389278021 0.3645695176 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1193347071 2 C4 C 0.2978315111 0.2412247333 0.1301734047 CTR-~~|_CTR[-NTR--H][~CTR-~][~SAN~]| 0.4517461369 2 C5 C 0.3685861275 0.3502306821 0.3470491052 CTR-~~|_CTR[-CTE---][~CTR-~][~SAN~]| 0.0995222526 2 C6 C 0.3778884775 0.4373858863 0.4519775408 CTE----|_CTE-H-H-H[-CTR~~]| -0.1639420941 3 C7 C 0.1903434892 0.2495703637 -0.1155495236 CTR-~~|_CTR[-NTR--H][~CTR-~][~CTR-~]| 0.4659748486 2 C8 C 0.1082186114 0.1843688467 -0.2378548488 CTR-~~|_CTR[-NTRF1][~CTR-~][~CTR-~]| -0.3694299989 2 C9 C 0.2363719632 0.3691898840 -0.1256242245 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1393063560 2 C10 C 0.0762451234 0.2381968607 -0.3611963684 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.0094747681 2 C11 C 0.2059609153 0.4199501489 -0.2492331391 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C12 C 0.1262304808 0.3544464270 -0.3667996743 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 S1 S 0.2585689269 0.3809354200 0.1783855856 SAN~~|_SAN[~CTR-~][~CTR-~]| -0.0456007177 3 N1 N 0.4630626247 -0.0432291794 0.2003298935 N|_N[CST-]| -0.4826456422 1 N2 N 0.2273457649 0.1944592757 0.0037448045 NTR---H|_NTR-H[-CTR~~][-CTR~~]| -0.5066725512 2 N3 N 0.0578257223 0.0597400380 -0.2418986005 NTRF1-|_NTRF1OFm1/2OFm1/2[-CTR~~]| 0.6580229063 2 O1 O -0.0100815520 0.0067688457 -0.3524756954 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 O2 O 0.0862349178 0.0065495853 -0.1343176752 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 H10 H 0.0385746675 0.9570123908 0.0421354143 H-|_H[-CTR~~]| 0.1201611472 0 H11 H 0.2317708320 0.8353792193 0.5039231988 H-N|_H[-NTR--]| 0.3325751983 0 H12 H -0.0799565214 1.1770836593 -0.0299311147 H-|_H[-CTE---]| 0.0677641896 0 H13 H -0.1803563394 1.1866524297 0.0565370562 H-|_H[-CTE---]| 0.0677641896 0 H14 H -0.0330875875 1.2873945913 0.0999943426 H-|_H[-CTE---]| 0.0677641896 0 H15 H 0.3563322688 1.1564165958 0.5614830258 H-|_H[-CTR~~]| 0.1201611472 0 H16 H 0.4273273660 0.9074490802 0.9541741878 H-|_H[-CTR~~]| 0.1201611472 0 H17 H 0.4911215631 1.2437332298 0.7895729397 H-|_H[-CTR~~]| 0.1201611472 0 H18 H 0.5261900721 1.1209568898 0.9865876154 H-|_H[-CTR~~]| 0.1201611472 0 C13 C 0.2158332490 0.8018519864 0.2690225586 CST-|_CSTN[-CTR~~]| 0.5043510811 1 C14 C 0.1579023384 0.9204816861 0.2614357781 CTR-~~|_CTR[-CST][~CTR-~][~CTR-~]| -0.4854370833 2 C15 C 0.0704982427 0.9900215093 0.1431223298 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1193347071 2 C16 C 0.1824497525 0.9817700740 0.3777941026 CTR-~~|_CTR[-NTR--H][~CTR-~][~SAN~]| 0.4517461369 2 C17 C 0.0258178357 1.1004099105 0.1684643357 CTR-~~|_CTR[-CTE---][~CTR-~][~SAN~]| 0.0995222526 2 C18 C -0.0714042445 1.1925773277 0.0690640569 CTE----|_CTE-H-H-H[-CTR~~]| -0.1639420941 3 C19 C 0.3145969665 0.9806846364 0.6248183296 CTR-~~|_CTR[-NTR--H][~CTR-~][~CTR-~]| 0.4659748486 2 C20 C 0.3400360087 0.9113548383 0.7405385902 CTR-~~|_CTR[-NTRF1][~CTR-~][~CTR-~]| -0.3694299989 2 C21 C 0.3700216861 1.1016617849 0.6466830559 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1393063560 2 C22 C 0.4135289304 0.9636330180 0.8689862719 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.0094747681 2 C23 C 0.4470698804 1.1505765139 0.7756726476 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 C24 C 0.4677739869 1.0819350367 0.8864434393 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 S2 S 0.0948824573 1.1227398316 0.3393760916 SAN~~|_SAN[~CTR-~][~CTR-~]| -0.0456007177 3 N4 N 0.2644785106 0.7027479234 0.2817470923 N|_N[CST-]| -0.4826456422 1 N5 N 0.2473618349 0.9284148335 0.5013943262 NTR---H|_NTR-H[-CTR~~][-CTR~~]| -0.5066725512 2 N6 N 0.2931525582 0.7852450101 0.7326093670 NTRF1-|_NTRF1OFm1/2OFm1/2[-CTR~~]| 0.6580229063 2 O3 O 0.2292438665 0.7332494198 0.6207574439 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 O4 O 0.3195689471 0.7299213713 0.8381001900 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 #END ############################################# # Avant-garde Materials Simulation ############################################# data_PO13_TMFF_optimized _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.0325604793 _cell_length_b 22.0468654904 _cell_length_c 12.7360761452 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.5004939484 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S1 S 0.4947315454 0.4227314404 0.5531840948 SAN~~|_SAN[~CTR-~][~CTR-~]| -0.0456007177 3 O1 O 0.9695492168 0.5025371457 0.2921477339 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 O2 O 0.9382741113 0.5201675760 0.1218297910 OFm1/2[DTR]|_OFm1/2[NTRF1-]| -0.3770622578 2 N1 N 0.6530733457 0.4142150118 0.3598474692 NTR---H|_NTR-H[-CTR~~][-CTR~~]| -0.5066725512 2 H1 H 0.7469808182 0.4574351326 0.3678709868 H-N|_H[-NTR--]| 0.3325751983 0 N2 N 0.8705575314 0.4882941171 0.1965755441 NTRF1-|_NTRF1OFm1/2OFm1/2[-CTR~~]| 0.6580229063 2 N3 N 0.9799076289 0.2495159521 0.3634310796 N|_N[CST-]| -0.4826456422 1 C1 C 0.6788234789 0.4332014812 0.1740721288 CTR-~~|_CTR[-NTRF1][~CTR-~][~CTR-~]| -0.3694299989 2 C2 C 0.5931132870 0.4166105359 0.0664080258 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.0094747681 2 H2 H 0.6724686502 0.4465752279 0.0067303987 H-|_H[-CTR~~]| 0.1201611472 0 C3 C 0.4145081078 0.3639385819 0.0375573451 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 H3 H 0.3455584794 0.3514762627 -0.0460150721 H-|_H[-CTR~~]| 0.1201611472 0 C4 C 0.3200243734 0.3272542326 0.1160061805 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1201611472 2 H4 H 0.1765417015 0.2860558232 0.0931235576 H-|_H[-CTR~~]| 0.1201611472 0 C5 C 0.4028511220 0.3428558273 0.2233105268 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1393063560 2 H5 H 0.3191821941 0.3139151464 0.2829104512 H-|_H[-CTR~~]| 0.1201611472 0 C6 C 0.5839997268 0.3961775627 0.2560210034 CTR-~~|_CTR[-NTR--H][~CTR-~][~CTR-~]| 0.4659748486 2 C7 C 0.6205535125 0.3831875423 0.4500065640 CTR-~~|_CTR[-NTR--H][~CTR-~][~SAN~]| 0.4517461369 2 C8 C 0.5487208721 0.3607655949 0.6376208246 CTR-~~|_CTR[-CTE---][~CTR-~][~SAN~]| 0.0995222526 2 C9 C 0.6667707297 0.3120148699 0.5886477536 CTR-~~|_CTR-H[~CTR-~][~CTR-~]| -0.1193347071 2 H6 H 0.7313837226 0.2691043617 0.6298541160 H-|_H[-CTR~~]| 0.1201611472 0 C10 C 0.7082347136 0.3238718615 0.4809814676 CTR-~~|_CTR[-CST][~CTR-~][~CTR-~]| -0.4854370833 2 C11 C 0.8545968775 0.2824778414 0.4175542431 CST-|_CSTN[-CTR~~]| 0.5043510811 1 C12 C 0.4807398871 0.3653245135 0.7489162709 CTE----|_CTE-H-H-H[-CTR~~]| -0.1639420941 3 H7 H 0.2228699088 0.3809149134 0.7509171174 H-|_H[-CTE---]| 0.0677641896 0 H8 H 0.6540134933 0.3973261755 0.7963063646 H-|_H[-CTE---]| 0.0677641896 0 H9 H 0.5107709677 0.3210824643 0.7894652873 H-|_H[-CTE---]| 0.0677641896 0 #END