############################################## # 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 21.470525228499202 _cell_length_b 10.326560530194165 _cell_length_c 9.485183982540352 _cell_angle_alpha 88.431122900327580 _cell_angle_beta 88.158079944884065 _cell_angle_gamma 89.110972718077036 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 0.794480269716346 0.026174703133081 0.840304674163588 C0_0_1_0_0_0 C 0.203138803814193 0.538782006368799 0.663497172708604 C0_0_3_0_0_0 C 0.792560239301238 0.454330722837442 0.331114759541957 C1_0_0_0_0_0 C 0.795672700307163 0.157408422138328 0.798362499598066 C1_0_1_0_0_0 C 0.200624674774748 0.669209751227408 0.701638328781162 C1_0_3_0_0_0 C 0.796615616742079 0.323457520097297 0.295590206471852 C3_0_0_0_0_0 C 0.839895425010221 0.939892791775855 0.789484199841928 C3_0_1_0_0_0 C 0.156053648598413 0.453716694594617 0.707226309547510 C3_0_3_0_0_0 C 0.837013662835965 0.541974698357889 0.279521016765760 H0_0_0_0_0_0 H 0.758259965028459 -0.006589214405679 0.914427758630473 H0_0_1_0_0_0 H 0.241519648738147 0.505962875420059 0.595966902268805 H0_0_3_0_0_0 H 0.754895129021291 0.485726376892281 0.401416502029993 C2_0_0_0_0_0 C 0.843364626019943 0.201053190478102 0.703332381847418 C2_0_1_0_0_0 C 0.150279462685226 0.712385745379231 0.788823203974230 C2_0_3_0_0_0 C 0.846019583143811 0.281648043290114 0.204990126755523 N0_0_0_0_0_0 N 0.750050868654748 0.243563419975577 0.857876147523514 N0_0_1_0_0_0 N 0.247041615188665 0.754558590646351 0.642658884680886 N0_0_3_0_0_0 N 0.751644121143616 0.236642684311226 0.357279822174375 C4_0_0_0_0_0 C 0.885835857799127 0.982397658507319 0.692321243426972 C4_0_1_0_0_0 C 0.107163726841603 0.495689989697471 0.796223050383720 C4_0_3_0_0_0 C 0.885064287854789 0.501305435225163 0.187905772849446 H1_0_0_0_0_0 H 0.839581416034259 0.839522487891230 0.825818309690293 H1_0_1_0_0_0 H 0.157552063852402 0.354578718813744 0.672323177158218 H1_0_3_0_0_0 H 0.834247704558235 0.642124658296941 0.310627448339683 C5_0_0_0_0_0 C 0.886961760198019 0.112122315633497 0.647875994054337 C5_0_1_0_0_0 C 0.105291387076689 0.623746543844043 0.839058141305668 C5_0_3_0_0_0 C 0.888727073220935 0.372298384561485 0.148748155159430 S0_0_0_0_0_0 S 0.851233031110372 0.368048830749924 0.655203239022321 S0_0_1_0_0_0 S 0.139906068372207 0.878080489246415 0.833525966425988 S0_0_3_0_0_0 S 0.857950654878652 0.115707276490144 0.161671206184300 C6_0_0_0_0_0 C 0.711072151272362 0.321706967708003 0.780554107571394 C6_0_1_0_0_0 C 0.283953353967110 0.832776535251001 0.717814748057546 C6_0_3_0_0_0 C 0.713547451678284 0.161105003670331 0.281911733223683 H4_0_0_0_0_0 H 0.741257177406381 0.231648076332818 0.963969790315841 H4_0_1_0_0_0 H 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0.492250525381815 C19_0_0_0_0_0 C 0.636597727809329 0.515043050286887 0.766420258821814 C19_0_1_0_0_0 C 0.358946218790083 0.020089684101622 0.728854015721928 C19_0_3_0_0_0 C 0.637699971523613 0.975660781141706 0.271467152100390 C10_0_0_0_0_0 C 0.900917642570704 0.631512464723955 0.608662216958381 C10_0_1_0_0_0 C 0.072420639704170 0.128240585531339 0.903854710246491 C10_0_3_0_0_0 C 0.933059935800545 0.873077216020107 0.085606403897773 C11_0_0_0_0_0 C 0.937906784918751 0.619371583802916 0.859322461438744 C11_0_1_0_0_0 C 0.056619334510115 0.138078460176563 0.638464232963278 C11_0_3_0_0_0 C 0.946974947909564 0.859174505568515 0.350882154716705 H5_0_0_0_0_0 H -0.011828613836520 0.550847692057158 0.677427221254111 H5_0_1_0_0_0 H 0.994161428907174 0.055758576501862 0.796824399484271 H5_0_3_0_0_0 H 0.007904503277537 0.953681245567538 0.197678379373930 C13_0_0_0_0_0 C 0.573622351095903 0.240383110058912 0.827893308198030 C13_0_1_0_0_0 C 0.422002681624363 0.744505420246205 0.670559200359078 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