############################################## # Avant-garde Materials Simulation # ############################################## data_ _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 21.326093488061897 _cell_length_b 10.329645680094288 _cell_length_c 9.507182684751085 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 87.458553492462002 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0_0_0_0_0 C 0.794452144805955 0.031278287154575 0.840533143338416 C0_0_1_0_0_0 C 0.205547855194045 0.531278287154575 0.659466856661584 C0_0_2_0_0_0 C 0.205547855194045 0.968721712845425 0.159466856661584 C0_0_3_0_0_0 C 0.794452144805955 0.468721712845425 0.340533143338416 C1_0_0_0_0_0 C 0.797512648442575 0.161114285802035 0.797439850472357 C1_0_1_0_0_0 C 0.202487351557425 0.661114285802035 0.702560149527643 C1_0_2_0_0_0 C 0.202487351557425 0.838885714197965 0.202560149527643 C1_0_3_0_0_0 C 0.797512648442575 0.338885714197965 0.297439850472357 C3_0_0_0_0_0 C 0.839106466329766 0.942131387915130 0.790373433543850 C3_0_1_0_0_0 C 0.160893533670234 0.442131387915130 0.709626566456150 C3_0_2_0_0_0 C 0.160893533670234 0.057868612084870 0.209626566456150 C3_0_3_0_0_0 C 0.839106466329766 0.557868612084870 0.290373433543850 H0_0_0_0_0_0 H 0.757445439900168 0.001949053142311 0.915509582410426 H0_0_1_0_0_0 H 0.242554560099832 0.501949053142311 0.584490417589574 H0_0_2_0_0_0 H 0.242554560099832 0.998050946857689 0.084490417589574 H0_0_3_0_0_0 H 0.757445439900168 0.498050946857689 0.415509582410426 C2_0_0_0_0_0 C 0.846524961113908 0.200416339616418 0.702073708932402 C2_0_1_0_0_0 C 0.153475038886092 0.700416339616418 0.797926291067598 C2_0_2_0_0_0 C 0.153475038886092 0.799583660383582 0.297926291067598 C2_0_3_0_0_0 C 0.846524961113908 0.299583660383582 0.202073708932402 N0_0_0_0_0_0 N 0.752331140652413 0.249583529694140 0.857195642998495 N0_0_1_0_0_0 N 0.247668859347587 0.749583529694140 0.642804357001505 N0_0_2_0_0_0 N 0.247668859347587 0.750416470305860 0.142804357001505 N0_0_3_0_0_0 N 0.752331140652413 0.250416470305860 0.357195642998495 C4_0_0_0_0_0 C 0.886164893216282 0.979881055094108 0.692211699039037 C4_0_1_0_0_0 C 0.113835106783718 0.479881055094108 0.807788300960963 C4_0_2_0_0_0 C 0.113835106783718 0.020118944905892 0.307788300960963 C4_0_3_0_0_0 C 0.886164893216282 0.520118944905892 0.192211699039037 H1_0_0_0_0_0 H 0.837423127004421 0.843168501457084 0.828116621136486 H1_0_1_0_0_0 H 0.162576872995579 0.343168501457084 0.671883378863514 H1_0_2_0_0_0 H 0.162576872995579 0.156831498542916 0.171883378863514 H1_0_3_0_0_0 H 0.837423127004421 0.656831498542916 0.328116621136486 C5_0_0_0_0_0 C 0.889227862929929 0.108186113145078 0.646945211108710 C5_0_1_0_0_0 C 0.110772137070071 0.608186113145078 0.853054788891290 C5_0_2_0_0_0 C 0.110772137070071 0.891813886854922 0.353054788891290 C5_0_3_0_0_0 C 0.889227862929929 0.391813886854922 0.146945211108710 S0_0_0_0_0_0 S 0.858205834561863 0.365732981274531 0.653352151335531 S0_0_1_0_0_0 S 0.141794165438137 0.865732981274531 0.846647848664469 S0_0_2_0_0_0 S 0.141794165438137 0.634267018725469 0.346647848664469 S0_0_3_0_0_0 S 0.858205834561863 0.134267018725469 0.153352151335531 C6_0_0_0_0_0 C 0.713958153476244 0.326702667508273 0.781387760926900 C6_0_1_0_0_0 C 0.286041846523756 0.826702667508273 0.718612239073100 C6_0_2_0_0_0 C 0.286041846523756 0.673297332491727 0.218612239073100 C6_0_3_0_0_0 C 0.713958153476244 0.173297332491727 0.281387760926900 H4_0_0_0_0_0 H 0.742521187780621 0.238889519525130 0.962778434131143 H4_0_1_0_0_0 H 0.257478812219379 0.738889519525130 0.537221565868857 H4_0_2_0_0_0 H 0.257478812219379 0.761110480474870 0.037221565868857 H4_0_3_0_0_0 H 0.742521187780621 0.261110480474870 0.462778434131143 H2_0_0_0_0_0 H 0.920900480960261 0.910616133754038 0.653521374183143 H2_0_1_0_0_0 H 0.079099519039739 0.410616133754038 0.846478625816857 H2_0_2_0_0_0 H 0.079099519039739 0.089383866245962 0.346478625816857 H2_0_3_0_0_0 H 0.920900480960261 0.589383866245962 0.153521374183143 H3_0_0_0_0_0 H 0.925369088918287 0.138823152726512 0.570436251943988 H3_0_1_0_0_0 H 0.074630911081713 0.638823152726512 0.929563748056012 H3_0_2_0_0_0 H 0.074630911081713 0.861176847273488 0.429563748056012 H3_0_3_0_0_0 H 0.925369088918287 0.361176847273488 0.070436251943988 C7_0_0_0_0_0 C 0.930746756262070 0.403921626613729 0.736534992466694 C7_0_1_0_0_0 C 0.069253243737930 0.903921626613729 0.763465007533306 C7_0_2_0_0_0 C 0.069253243737930 0.596078373386271 0.263465007533306 C7_0_3_0_0_0 C 0.930746756262070 0.096078373386271 0.236534992466694 C9_0_0_0_0_0 C 0.665959300950251 0.411390725308840 0.868085897279450 C9_0_1_0_0_0 C 0.334040699049749 0.911390725308840 0.631914102720550 C9_0_2_0_0_0 C 0.334040699049749 0.588609274691160 0.131914102720550 C9_0_3_0_0_0 C 0.665959300950251 0.088609274691160 0.368085897279450 O0_0_0_0_0_0 O 0.716476675576193 0.327040235660197 0.649989503084831 O0_0_1_0_0_0 O 0.283523324423807 0.827040235660197 0.850010496915169 O0_0_2_0_0_0 O 0.283523324423807 0.672959764339803 0.350010496915169 O0_0_3_0_0_0 O 0.716476675576193 0.172959764339803 0.149989503084831 C8_0_0_0_0_0 C 0.953246851504408 0.543410414062791 0.711534858718202 C8_0_1_0_0_0 C 0.046753148495592 0.043410414062791 0.788465141281798 C8_0_2_0_0_0 C 0.046753148495592 0.456589585937209 0.288465141281798 C8_0_3_0_0_0 C 0.953246851504408 0.956589585937209 0.211534858718202 O1_0_0_0_0_0 O 0.958829630028102 0.328378270133786 0.810670019417200 O1_0_1_0_0_0 O 0.041170369971898 0.828378270133786 0.689329980582800 O1_0_2_0_0_0 O 0.041170369971898 0.671621729866214 0.189329980582800 O1_0_3_0_0_0 O 0.958829630028102 0.171621729866214 0.310670019417200 C12_0_0_0_0_0 C 0.613187167728556 0.320113090485279 0.932065339239932 C12_0_1_0_0_0 C 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0.884901180313592 0.085646705246109 C11_0_0_0_0_0 C 0.941307795979969 0.620257580180157 0.849650934773125 C11_0_1_0_0_0 C 0.058692204020031 0.120257580180157 0.650349065226875 C11_0_2_0_0_0 C 0.058692204020031 0.379742419819843 0.150349065226875 C11_0_3_0_0_0 C 0.941307795979969 0.879742419819843 0.349650934773125 H5_0_0_0_0_0 H 0.004156902364731 0.534870838991953 0.693493878582326 H5_0_1_0_0_0 H 0.995843097635269 0.034870838991953 0.806506121417674 H5_0_2_0_0_0 H 0.995843097635269 0.465129161008047 0.306506121417674 H5_0_3_0_0_0 H 0.004156902364731 0.965129161008047 0.193493878582326 C13_0_0_0_0_0 C 0.575967017287785 0.237446412816488 0.826881939232628 C13_0_1_0_0_0 C 0.424032982712215 0.737446412816488 0.673118060767372 C13_0_2_0_0_0 C 0.424032982712215 0.762553587183512 0.173118060767372 C13_0_3_0_0_0 C 0.575967017287785 0.262553587183512 0.326881939232628 H12_0_0_0_0_0 H 0.580812512207047 0.381284116811990 0.995299067960587 H12_0_1_0_0_0 H 0.419187487792953 0.881284116811990 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