############################################# # Avant-garde Materials Simulation ############################################# data_ON_PBE-NP_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 3.8310331477 _cell_length_b 19.2386894417 _cell_length_c 16.0661810446 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.0143292847 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_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 0.5071422528 0.5935791672 0.9243076656 S2 0.0000000000 3 O1 O 0.3331297063 0.6979793864 0.6269190950 O1 0.0000000000 2 O2 O 0.0882265975 0.6355269246 0.5306522551 O1 0.0000000000 2 N1 N 0.5528455014 0.6383328808 0.7600411297 N 0.0000000000 2 N2 N 0.2548093314 0.6398495202 0.5959454525 N 0.0000000000 2 N3 N 1.0068647996 0.8040269662 0.7725199579 N 0.0000000000 1 C1 C 0.8947512897 0.7625012829 0.8195400124 C2 0.0000000000 1 C2 C 0.6167829696 0.6340875391 1.0891314147 C4 0.0000000000 3 C3 C 0.5006565597 0.5773141966 0.7180223564 C3 0.0000000000 2 C4 C 0.3567598998 0.5772523833 0.6370460723 C3 0.0000000000 2 C5 C 0.3042395832 0.5145730065 0.5944965132 C3 0.0000000000 2 C6 C 0.3922241054 0.4516556571 0.6291329733 C3 0.0000000000 2 C7 C 0.5379070449 0.4508451072 0.7081505897 C3 0.0000000000 2 C8 C 0.5889027128 0.5119984752 0.7514748533 C3 0.0000000000 2 C9 C 0.6226483973 0.6485607143 0.8425537667 C3 0.0000000000 2 C10 C 0.7650906205 0.7099570521 0.8734578421 C3 0.0000000000 2 C11 C 0.7738217787 0.7114239474 0.9623013731 C3 0.0000000000 2 C12 C 0.6449940207 0.6521282782 0.9988987802 C3 0.0000000000 2 H1 H 0.5084387541 0.6816451898 0.7238095302 H 0.0000000000 0 H2 H 0.7589202817 0.6723227374 1.1255604805 H 0.0000000000 0 H3 H 0.7253209176 0.5823362299 1.1016943263 H 0.0000000000 0 H4 H 0.3442977969 0.6345587940 1.1128900306 H 0.0000000000 0 H5 H 0.1961241274 0.5179310927 0.5330861177 H 0.0000000000 0 H6 H 0.3523241408 0.4035465769 0.5951719934 H 0.0000000000 0 H7 H 0.6199335389 0.4016402709 0.7347377402 H 0.0000000000 0 H8 H 0.7137291985 0.5102251214 0.8112713463 H 0.0000000000 0 H9 H 0.8797761211 0.7547681797 0.9969234424 H 0.0000000000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_Y_PBE-NP_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 8.5740786618 _cell_length_b 16.0216566480 _cell_length_c 8.5150247286 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.7921924440 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_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 0.1138598038 0.6172141342 0.2957893573 S2 0.0000000000 3 O1 O 0.4300409965 0.6827080779 -0.1482761320 O1 0.0000000000 2 O2 O 0.6154024003 0.6185417967 -0.2752859746 O1 0.0000000000 2 N1 N 0.3853296425 0.6543551818 0.1499111407 N 0.0000000000 2 N2 N 0.5463607210 0.6349924883 -0.1512961433 N 0.0000000000 2 N3 N 0.5956346766 0.7798246943 0.4621977120 N 0.0000000000 1 C1 C 0.4786943754 0.7427170825 0.4493214958 C2 0.0000000000 1 C2 C -0.0599765598 0.6315878029 0.5709540026 C4 0.0000000000 3 C3 C 0.5193918698 0.6079573186 0.1379665426 C3 0.0000000000 2 C4 C 0.6001547006 0.5976952914 -0.0064559890 C3 0.0000000000 2 C5 C 0.7334391172 0.5468944254 -0.0151333893 C3 0.0000000000 2 C6 C 0.7894231371 0.5047481229 0.1152987326 C3 0.0000000000 2 C7 C 0.7116221346 0.5143166859 0.2584069264 C3 0.0000000000 2 C8 C 0.5816338808 0.5648580854 0.2698628938 C3 0.0000000000 2 C9 C 0.2975176444 0.6605446716 0.2855581740 C3 0.0000000000 2 C10 C 0.3368934008 0.6990339331 0.4275700600 C3 0.0000000000 2 C11 C 0.2171995579 0.6917477419 0.5422757925 C3 0.0000000000 2 C12 C 0.0884147321 0.6492808913 0.4878232288 C3 0.0000000000 2 H1 H 0.3370215819 0.6752583857 0.0459007694 H 0.0000000000 0 H2 H -0.0867783016 0.5644835292 0.5745965244 H 0.0000000000 0 H3 H -0.1602451710 0.6628052688 0.5147722785 H 0.0000000000 0 H4 H -0.0506421154 0.6540541408 0.6922367600 H 0.0000000000 0 H5 H 0.7881618367 0.5410223769 -0.1290687565 H 0.0000000000 0 H6 H 0.8897155911 0.4634220478 0.1063473472 H 0.0000000000 0 H7 H 0.7517906959 0.4801136587 0.3619955558 H 0.0000000000 0 H8 H 0.5227776291 0.5703711765 0.3818195914 H 0.0000000000 0 H9 H 0.2283258342 0.7165932162 0.6606622502 H 0.0000000000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_R_PBE-NP_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 7.4156666070 _cell_length_b 7.8079030831 _cell_length_c 11.9988973252 _cell_angle_alpha 75.0736689773 _cell_angle_beta 76.0065726578 _cell_angle_gamma 63.4818948024 loop_ _atom_site_label _atom_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 0.3966615278 0.2545233602 0.6498441154 S2 0.0000000000 3 O1 O 0.0974063130 0.6315603676 0.9943338253 O1 0.0000000000 2 O2 O 0.1449210408 0.4550355762 1.1677858706 O1 0.0000000000 2 N1 N 0.3186882038 0.4842615072 0.8109321274 N 0.0000000000 2 N2 N 0.2019598726 0.4829894457 1.0606887086 N 0.0000000000 2 N3 N 0.0532528734 0.9808328882 0.6534120211 N 0.0000000000 1 C1 C 0.1225141158 0.8204447688 0.6369811872 C2 0.0000000000 1 C2 C 0.3314516994 0.2578238575 0.4285435413 C4 0.0000000000 3 C3 C 0.4453270308 0.3481873754 0.8879951687 C3 0.0000000000 2 C4 C 0.3897515042 0.3438974634 1.0110689872 C3 0.0000000000 2 C5 C 0.5165123654 0.1978693588 1.0890523255 C3 0.0000000000 2 C6 C 0.6994921957 0.0578589920 1.0482310061 C3 0.0000000000 2 C7 C 0.7592561541 0.0651009586 0.9273136923 C3 0.0000000000 2 C8 C 0.6359175577 0.2064291154 0.8492732962 C3 0.0000000000 2 C9 C 0.3106073694 0.4699394481 0.7005996399 C3 0.0000000000 2 C10 C 0.2097454991 0.6269116107 0.6180600721 C3 0.0000000000 2 C11 C 0.2050233168 0.5686186024 0.5154023936 C3 0.0000000000 2 C12 C 0.3009699013 0.3719850067 0.5190310805 C3 0.0000000000 2 H1 H 0.1972755702 0.5915196266 0.8503555152 H 0.0000000000 0 H2 H 0.2670043153 0.1487887704 0.4626566269 H 0.0000000000 0 H3 H 0.4654392122 0.1997417013 1.1818071855 H 0.0000000000 0 H4 H 0.7975785103 -0.0553630018 1.1085937712 H 0.0000000000 0 H5 H 0.9058999826 -0.0401659814 0.8934762243 H 0.0000000000 0 H6 H 0.6895192808 0.2098625313 0.7562373024 H 0.0000000000 0 H7 H 0.1324419358 0.6716724146 0.4422517650 H 0.0000000000 0 H8 H 0.4940686140 0.1808261646 0.3965261905 H 0.0000000000 0 H9 H 0.2557341607 0.3557738225 0.3542784868 H 0.0000000000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_OP_PBE-NP_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 7.8244274716 _cell_length_b 13.2218008738 _cell_length_c 11.8917571220 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.5104333815 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_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 0.0551736617 0.8354746914 0.5376470367 S2 0.0000000000 3 O1 O 0.1689409980 0.5337168640 0.9828034410 O1 0.0000000000 2 O2 O 0.0688015292 0.5107241858 0.7925924577 O1 0.0000000000 2 N1 N -0.0205237097 0.6712075748 0.6591384859 N 0.0000000000 2 N2 N 0.0875806443 0.5648701033 0.8829281269 N 0.0000000000 2 N3 N -0.2348780820 0.4928716767 0.4244838025 N 0.0000000000 1 C1 C 0.0399801176 0.9086614634 0.3136818062 C4 0.0000000000 3 C2 C -0.1709734234 0.5735137827 0.4320648034 C2 0.0000000000 1 C3 C -0.0403455136 0.7152423416 0.7592651717 C3 0.0000000000 2 C4 C 0.0126439688 0.6645803285 0.8700450367 C3 0.0000000000 2 C5 C -0.0062002733 0.7113984032 0.9720266414 C3 0.0000000000 2 C6 C -0.0784482870 0.8071115552 0.9670248021 C3 0.0000000000 2 C7 C -0.1326359527 0.8574886499 0.8587211799 C3 0.0000000000 2 C8 C -0.1136977844 0.8130973793 0.7575705259 C3 0.0000000000 2 C9 C -0.0308462941 0.7173752998 0.5533425136 C3 0.0000000000 2 C10 C -0.0930950773 0.6704229001 0.4441255618 C3 0.0000000000 2 C11 C -0.0713197378 0.7315274196 0.3500613656 C3 0.0000000000 2 C12 C 0.0043109328 0.8237220200 0.3863363135 C3 0.0000000000 2 H1 H 0.0145130773 0.5960000773 0.6682973497 H 0.0000000000 0 H2 H 0.0328101816 0.6684214424 1.0533312409 H 0.0000000000 0 H3 H -0.0996496222 0.8430505092 1.0441837087 H 0.0000000000 0 H4 H -0.1934596049 0.9321293300 0.8539547892 H 0.0000000000 0 H5 H -0.1592283789 0.8529518414 0.6742427628 H 0.0000000000 0 H6 H -0.1121289123 0.7070362661 0.2589476645 H 0.0000000000 0 H7 H 0.1757646020 0.9380762186 0.3485379693 H 0.0000000000 0 H8 H -0.0528104217 0.9718750372 0.3096401895 H 0.0000000000 0 H9 H 0.0218603232 0.8826106937 0.2236294491 H 0.0000000000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_YN_PBE-NP_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 4.4234769644 _cell_length_b 11.2894256198 _cell_length_c 12.5372417533 _cell_angle_alpha 70.5498280157 _cell_angle_beta 89.8361729522 _cell_angle_gamma 87.8523409731 loop_ _atom_site_label _atom_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 0.4495534778 0.2278524185 0.1193248162 S2 0.0000000000 3 N1 N 0.9572525860 0.6512670392 0.1148644535 N 0.0000000000 2 O1 O 1.0663365759 0.5787187360 0.0650086770 O1 0.0000000000 2 N2 N 0.7581720205 0.3909290184 0.1901865017 N 0.0000000000 2 C1 C 0.6564309375 0.4756945106 0.2403355044 C3 0.0000000000 2 C2 C 0.4428644519 0.4411871878 0.3283768536 C3 0.0000000000 2 C3 C 0.7534690310 0.6021796336 0.2064795888 C3 0.0000000000 2 O2 O 1.0200290203 0.7642924527 0.0850877931 O1 0.0000000000 2 C4 C 0.6561614170 0.2694525591 0.2163303713 C3 0.0000000000 2 C5 C 0.6477708770 0.6854376241 0.2618851563 C3 0.0000000000 2 C6 C 0.5473891557 0.0582720339 0.3120908356 C3 0.0000000000 2 C7 C 0.4070086845 0.0763286911 0.2099480124 C3 0.0000000000 2 C8 C 0.3379489403 0.5251741040 0.3798510073 C3 0.0000000000 2 C9 C 0.4425632597 0.6481352305 0.3485180137 C3 0.0000000000 2 C10 C 0.8530983867 0.1745872278 0.4115528053 C2 0.0000000000 1 N3 N 0.9859275780 0.1820234162 0.4896066569 N 0.0000000000 1 C11 C 0.2404132445 -0.0151210223 0.1716481861 C4 0.0000000000 3 C12 C 0.6914028812 0.1678582979 0.3167279644 C3 0.0000000000 2 H1 H 0.3568100647 0.3468964951 0.3548559181 H 0.0000000000 0 H2 H 0.7345511270 0.7795297061 0.2338520648 H 0.0000000000 0 H3 H 0.5539848501 -0.0304733684 0.3818366577 H 0.0000000000 0 H4 H 0.1713981339 0.4939259121 0.4464892902 H 0.0000000000 0 H5 H 0.3615887716 0.7121809624 0.3917883721 H 0.0000000000 0 H6 H 0.0348454597 0.0284101728 0.1234511160 H 0.0000000000 0 H7 H 0.1748100834 -0.0941863669 0.2452643519 H 0.0000000000 0 H8 H 0.3792705573 -0.0532739055 0.1167895431 H 0.0000000000 0 H9 H 0.8859536474 0.4278515281 0.1191828231 H 0.0000000000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_ORP_PBE-NP_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 12.9600792960 _cell_length_b 8.0668798766 _cell_length_c 22.6986195463 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_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 0.6917761635 0.0555849002 0.5166250035 S2 0.0000000000 3 N1 N 0.6216894327 -0.1362388509 0.7468968115 N 0.0000000000 2 O1 O 0.6299321103 -0.1540785859 0.8010587134 O1 0.0000000000 2 O2 O 0.6117414145 -0.2601782822 0.7129614104 O1 0.0000000000 2 N2 N 0.6155189994 -0.0746000938 0.6210702656 N 0.0000000000 2 C1 C 0.6236139421 0.0274454251 0.7219708158 C3 0.0000000000 2 C2 C 0.6273327650 0.1610207798 0.7616852612 C3 0.0000000000 2 C3 C 0.6218324721 0.0558018020 0.6596014653 C3 0.0000000000 2 C4 C 0.5775283579 -0.2036798256 0.5263073688 C3 0.0000000000 2 C5 C 0.6294497159 0.3223464522 0.7412749885 C3 0.0000000000 2 C6 C 0.6275926854 0.3516481558 0.6803189897 C3 0.0000000000 2 C7 C 0.6212327661 -0.0778539603 0.5606385223 C3 0.0000000000 2 C8 C 0.6988349753 0.0062793020 0.3942400479 C4 0.0000000000 3 N3 N 0.4647836609 -0.4267014729 0.5762272728 N 0.0000000000 1 C9 C 0.6016669750 -0.1884918950 0.4650693130 C3 0.0000000000 2 C10 C 0.6618257874 -0.0535250704 0.4526452504 C3 0.0000000000 2 C11 C 0.6245805602 0.2221389869 0.6404562067 C3 0.0000000000 2 C12 C 0.5157677932 -0.3276902240 0.5521591897 C2 0.0000000000 1 H1 H 0.6313436294 0.4264118475 0.7717755758 H 0.0000000000 0 H2 H 0.6202777497 0.2492174720 0.5935633565 H 0.0000000000 0 H3 H 0.6718529956 -0.0792323327 0.3598976065 H 0.0000000000 0 H4 H 0.6264676046 0.4784476691 0.6640446187 H 0.0000000000 0 H5 H 0.6268448100 0.1324821837 0.8085328578 H 0.0000000000 0 H6 H 0.5748078911 -0.2759264790 0.4319258619 H 0.0000000000 0 H7 H 0.7834300484 0.0122031413 0.3922263501 H 0.0000000000 0 H8 H 0.6693915365 0.1312159596 0.3844895099 H 0.0000000000 0 H9 H 0.6055041502 -0.1858523266 0.6430096225 H 0.0000000000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_YT04_PBE-NP_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 8.1591503915 _cell_length_b 11.8587820926 _cell_length_c 12.3530359256 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.8028158378 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_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 0.4535386416 0.7764725529 0.0284888214 S2 0.0000000000 3 O1 O 0.5833121071 0.8863374830 0.4232162723 O1 0.0000000000 2 O2 O 0.5669196016 0.8270019812 0.5882657653 O1 0.0000000000 2 N1 N 0.8248238561 0.4931842234 0.2893885616 N 0.0000000000 1 N2 N 0.5238642535 0.7458821539 0.2542247430 N 0.0000000000 2 H1 H 0.5618015262 0.8253094187 0.2831130133 H 0.0000000000 0 N3 N 0.5397800374 0.8136816878 0.4852804227 N 0.0000000000 2 C1 C 0.5175564279 0.7056060085 -0.1729357223 C4 0.0000000000 3 H2 H 0.6026059008 0.6511638875 -0.2053796228 H 0.0000000000 0 H3 H 0.5418601908 0.7932443170 -0.1927839864 H 0.0000000000 0 H4 H 0.3869226476 0.6846569022 -0.2184962264 H 0.0000000000 0 C2 C 0.5460417323 0.6877773280 -0.0499933685 C3 0.0000000000 2 C3 C 0.6449790448 0.6082616220 0.0169025245 C3 0.0000000000 2 H5 H 0.7185451600 0.5439840984 -0.0125714614 H 0.0000000000 0 C4 C 0.6477220950 0.6199452575 0.1325384828 C3 0.0000000000 2 C5 C 0.7445763615 0.5508912458 0.2185737781 C2 0.0000000000 1 C6 C 0.5482052967 0.7094526262 0.1524600790 C3 0.0000000000 2 C7 C 0.4511881686 0.6816488167 0.3224519318 C3 0.0000000000 2 C8 C 0.4567009233 0.7127823407 0.4349518064 C3 0.0000000000 2 C9 C 0.3781775908 0.6458403890 0.5011634320 C3 0.0000000000 2 H6 H 0.3859282111 0.6736688401 0.5861587554 H 0.0000000000 0 C10 C 0.2906058654 0.5495230666 0.4582716733 C3 0.0000000000 2 H7 H 0.2264767266 0.5006969378 0.5097426125 H 0.0000000000 0 C11 C 0.2840710096 0.5178399154 0.3476957117 C3 0.0000000000 2 H8 H 0.2122419359 0.4433735300 0.3114934126 H 0.0000000000 0 C12 C 0.3639086827 0.5811447841 0.2821888490 C3 0.0000000000 2 H9 H 0.3533216988 0.5574600573 0.1956385060 H 0.0000000000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_R05_PBE-NP_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 10.7494887732 _cell_length_b 10.8583603063 _cell_length_c 11.4542750162 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.5974717343 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_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 0.5094249768 0.2007597833 0.4492729885 H 0.0000000000 0 H2 H 0.1995526740 0.1025690326 -0.0091536515 H 0.0000000000 0 H3 H 0.4693450362 0.4045126202 0.5416037556 H 0.0000000000 0 H4 H 0.4303215442 0.5306623587 0.4294287795 H 0.0000000000 0 H5 H 0.2938468967 0.4587705328 0.4484932258 H 0.0000000000 0 H6 H 0.2948356536 0.4201004112 -0.0457131166 H 0.0000000000 0 H7 H -0.0008017430 0.1818156946 -0.4512862669 H 0.0000000000 0 H8 H 0.2297181788 0.5106960950 -0.2627053157 H 0.0000000000 0 H9 H 0.0802815957 0.3932407385 -0.4689428824 H 0.0000000000 0 C1 C 0.4347878131 0.0563707492 0.2163631901 C2 0.0000000000 1 C2 C 0.3917295011 0.1751835682 0.2322616357 C3 0.0000000000 2 C3 C 0.4345765892 0.2380856551 0.3543788496 C3 0.0000000000 2 C4 C 0.2970559756 0.2434582291 0.1240171899 C3 0.0000000000 2 C5 C 0.3744881541 0.3520311049 0.3401330545 C3 0.0000000000 2 C6 C 0.3932455867 0.4412996783 0.4457124876 C4 0.0000000000 3 C7 C 0.1860683803 0.2482354057 -0.1213386671 C3 0.0000000000 2 C8 C 0.1015785618 0.1819236057 -0.2402828667 C3 0.0000000000 2 C9 C 0.2287001967 0.3681961612 -0.1343979204 C3 0.0000000000 2 C10 C 0.0641510313 0.2355480941 -0.3638738720 C3 0.0000000000 2 C11 C 0.1922797603 0.4187443217 -0.2569009434 C3 0.0000000000 2 C12 C 0.1090574078 0.3526258384 -0.3729013222 C3 0.0000000000 2 S1 S 0.2643998207 0.3844851590 0.1750585817 S2 0.0000000000 3 N1 N 0.4670246425 -0.0421276381 0.1986631233 N 0.0000000000 1 N2 N 0.2261290827 0.1947036371 -0.0009753066 N 0.0000000000 2 N3 N 0.0531313433 0.0590366708 -0.2402505165 N 0.0000000000 2 O1 O -0.0265860230 0.0085728558 -0.3466730374 O1 0.0000000000 2 O2 O 0.0929357722 0.0031195756 -0.1314551615 O1 0.0000000000 2 H10 H 0.0485444178 0.9528356424 0.0525224913 H 0.0000000000 0 H11 H 0.2302402309 0.8341910806 0.5109280560 H 0.0000000000 0 H12 H -0.0689430789 1.1709320865 -0.0195678555 H 0.0000000000 0 H13 H -0.1650033907 1.1880279021 0.0704980847 H 0.0000000000 0 H14 H -0.0207553754 1.2855063927 0.1063861263 H 0.0000000000 0 H15 H 0.3442089450 1.1575540453 0.5595201435 H 0.0000000000 0 H16 H 0.4298919166 0.9097605200 0.9548546287 H 0.0000000000 0 H17 H 0.4733005645 1.2483406820 0.7804147648 H 0.0000000000 0 H18 H 0.5166040978 1.1258234937 0.9807165845 H 0.0000000000 0 C13 C 0.2172895565 0.8002748243 0.2719750893 C2 0.0000000000 1 C14 C 0.1622968132 0.9190093850 0.2682351330 C3 0.0000000000 2 C15 C 0.0770117813 0.9865762246 0.1510842829 C3 0.0000000000 2 C16 C 0.1840249165 0.9814240665 0.3829081230 C3 0.0000000000 2 C17 C 0.0348826565 1.0986190953 0.1750216572 C3 0.0000000000 2 C18 C -0.0591509967 1.1909594921 0.0781478075 C4 0.0000000000 3 C19 C 0.3134549867 0.9804281177 0.6278211018 C3 0.0000000000 2 C20 C 0.3419502493 0.9108808671 0.7438693451 C3 0.0000000000 2 C21 C 0.3619000946 1.1032605498 0.6458129306 C3 0.0000000000 2 C22 C 0.4131216568 0.9649239920 0.8694904431 C3 0.0000000000 2 C23 C 0.4350159827 1.1539413923 0.7702771510 C3 0.0000000000 2 C24 C 0.4600876450 1.0850281258 0.8831298110 C3 0.0000000000 2 S2 S 0.1001058177 1.1228988494 0.3432474838 S2 0.0000000000 3 N4 N 0.2621657956 0.7010327302 0.2768633912 N 0.0000000000 1 N5 N 0.2451053426 0.9276523517 0.5056180349 N 0.0000000000 2 N6 N 0.3006155497 0.7847748574 0.7385605076 N 0.0000000000 2 O3 O 0.2458347111 0.7286378970 0.6289343627 O1 0.0000000000 2 O4 O 0.3198531551 0.7314911175 0.8420697838 O1 0.0000000000 2 #END ############################################# # Avant-garde Materials Simulation ############################################# data_PO13_PBE-NP_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 3.9744032623 _cell_length_b 22.7464236465 _cell_length_c 12.8236282952 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.2484534418 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_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 0.5064418392 0.4235605230 0.5539652802 S2 0.0000000000 3 O1 O 0.9594692054 0.5017116538 0.2845662900 O1 0.0000000000 2 O2 O 0.9306813443 0.5139894350 0.1143608482 O1 0.0000000000 2 N1 N 0.6897490835 0.4115992492 0.3615025754 N 0.0000000000 2 H1 H 0.8028856765 0.4525042347 0.3664125208 H 0.0000000000 0 N2 N 0.8625475707 0.4848217946 0.1909747903 N 0.0000000000 2 N3 N 0.9644823229 0.2455662077 0.3760017211 N 0.0000000000 1 C1 C 0.6738560068 0.4312135643 0.1740327384 C3 0.0000000000 2 C2 C 0.5732088734 0.4148078592 0.0689132907 C3 0.0000000000 2 H2 H 0.6435756004 0.4434582347 0.0073565765 H 0.0000000000 0 C3 C 0.3910484361 0.3637467989 0.0458731307 C3 0.0000000000 2 H3 H 0.3104244398 0.3509698125 -0.0351966256 H 0.0000000000 0 C4 C 0.3065918755 0.3285811711 0.1288529746 C3 0.0000000000 2 H4 H 0.1578728003 0.2887491856 0.1114267675 H 0.0000000000 0 C5 C 0.4043307601 0.3436343686 0.2327647817 C3 0.0000000000 2 H5 H 0.3301968369 0.3158860146 0.2950547598 H 0.0000000000 0 C6 C 0.5925617230 0.3952832784 0.2592063920 C3 0.0000000000 2 C7 C 0.6406741180 0.3827988743 0.4534247970 C3 0.0000000000 2 C8 C 0.5494126305 0.3653730618 0.6418009065 C3 0.0000000000 2 C9 C 0.6550276794 0.3160750894 0.5938613894 C3 0.0000000000 2 H6 H 0.7006811359 0.2744193388 0.6348626757 H 0.0000000000 0 C10 C 0.7102881139 0.3250741534 0.4866932256 C3 0.0000000000 2 C11 C 0.8468154629 0.2815980504 0.4257245339 C2 0.0000000000 1 C12 C 0.4813939703 0.3726660242 0.7527270643 C4 0.0000000000 3 H7 H 0.2178390136 0.3857719339 0.7572024149 H 0.0000000000 0 H8 H 0.6465602776 0.4066071157 0.7932102725 H 0.0000000000 0 H9 H 0.5305879881 0.3309117022 0.7945485368 H 0.0000000000 0 #END