############################################## # 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 9.575605123370689 _cell_length_b 10.892770611750956 _cell_length_c 20.536648641499013 _cell_angle_alpha 91.222602286625005 _cell_angle_beta 89.745121892837403 _cell_angle_gamma 88.904224821298982 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 0.973245814809637 0.489022855052420 0.052962357856403 C1_0_0_0_0_0 C 0.932874302239702 0.604842255314775 0.078389560365438 C3_0_0_0_0_0 C 0.940928383175861 0.454474259267294 0.989192228589186 H0_0_0_0_0_0 H 0.033011830705472 0.428320103130058 0.083756278410505 C2_0_0_0_0_0 C 0.857789669760867 0.686974678667060 0.038871489220100 N0_0_0_0_0_0 N 0.972768834854576 0.635624175000517 0.143611713812949 C4_0_0_0_0_0 C 0.865568111075611 0.535433220387061 0.950197578335646 H1_0_0_0_0_0 H 0.975617879312898 0.366240327986286 0.969322118075658 C5_0_0_0_0_0 C 0.823367588625771 0.650199419342910 0.975012666262229 S0_0_0_0_0_0 S 0.803760427410622 0.835175778355887 0.069148154866046 C6_0_0_0_0_0 C 0.879307105569426 0.652521138593773 0.193899416507298 H4_0_0_0_0_0 H 0.074321254140046 0.613666829285037 0.154022570055014 H2_0_0_0_0_0 H 0.843432307747249 0.510041642586488 0.900139308394102 H3_0_0_0_0_0 H 0.766610016452538 0.713192970624529 0.944258292397447 C7_0_0_0_0_0 C 0.876220421998484 0.938168519987622 0.010019904339491 C9_0_0_0_0_0 C 0.942748264653932 0.665635303620099 0.262931716048930 O0_0_0_0_0_0 O 0.750800332883170 0.653841775540557 0.184434665988743 C8_0_0_0_0_0 C 0.831777563124202 0.071739259821440 0.025165143660431 O1_0_0_0_0_0 O 0.952394818227919 0.906396824723630 0.964629506852102 C12_0_0_0_0_0 C 0.995528624531479 0.535366431477793 0.284656995321154 C18_0_0_0_0_0 C 0.068842763622397 0.754591204328045 0.263763262869012 C19_0_0_0_0_0 C 0.830128703017766 0.716862628172921 0.311677574640056 C10_0_0_0_0_0 C 0.953501032588340 0.139151968465122 0.058906000895759 C11_0_0_0_0_0 C 0.785837564984470 0.136159873781055 0.962388196741978 H5_0_0_0_0_0 H 0.743074428129892 0.070339406675666 0.059123242268380 C13_0_0_0_0_0 C 0.885897042060259 0.431393990380861 0.285920186952284 H12_0_0_0_0_0 H 0.038613398701922 0.549269311957635 0.333553218237174 H13_0_0_0_0_0 H 0.084439063145237 0.506677606100480 0.253907662365965 C21_0_0_0_0_0 C 0.025053621791691 0.888960888730063 0.251166904529938 H25_0_0_0_0_0 H 0.150053595326366 0.723206433468087 0.229300042988888 H26_0_0_0_0_0 H 0.117318840638690 0.749423499094479 0.311925562819766 C20_0_0_0_0_0 C 0.787101250655370 0.852207090391305 0.301295808242521 H27_0_0_0_0_0 H 0.874905952203650 0.708556868356680 0.360512425879588 H28_0_0_0_0_0 H 0.737579794183120 0.659999619224072 0.310078011185970 H6_0_0_0_0_0 H 0.043571925341907 0.142955002390968 0.026194986408070 H7_0_0_0_0_0 H 0.986158432519059 0.093583754733012 0.103388501396202 H8_0_0_0_0_0 H 0.920442629607559 0.233095478337359 0.071730507970494 H9_0_0_0_0_0 H 0.872649887992330 0.141090409040448 0.927987103057051 H10_0_0_0_0_0 H 0.750943616880118 0.230237030823778 0.974148936558502 H11_0_0_0_0_0 H 0.699847562787301 0.088350724739033 0.938683041877442 C14_0_0_0_0_0 C 0.898811691391048 0.354395746662514 0.348726727529902 C15_0_0_0_0_0 C 0.893241146583123 0.350884589614456 0.222676442638699 H14_0_0_0_0_0 H 0.781077201352950 0.473893621126756 0.287568790096084 C22_0_0_0_0_0 C 0.914707953621431 0.936111280328936 0.301081889594326 H31_0_0_0_0_0 H -0.017381979943518 0.895982036354364 0.201778677042159 H32_0_0_0_0_0 H 0.117457503054331 0.946700766250623 0.252943295950746 H29_0_0_0_0_0 H 0.712868722989600 0.881931511263792 0.339558400415822 H30_0_0_0_0_0 H 0.732405269779085 0.859501300847809 0.254701246762250 C16_0_0_0_0_0 C 0.028918265996389 0.269828985411813 0.351764274854664 H15_0_0_0_0_0 H 0.804932156955971 0.299780350193835 0.354213383962206 H16_0_0_0_0_0 H 0.898449781313655 0.418226711205397 0.390812615346599 C17_0_0_0_0_0 C 0.779882298005476 0.253224141251112 0.218457439575980 H17_0_0_0_0_0 H 0.997376557434545 0.307616904060964 0.218106780650095 H18_0_0_0_0_0 H 0.882462674138480 0.410444713362762 0.180685678610176 H33_0_0_0_0_0 H 0.882412437414248 0.030447972031614 0.290435804781425 H34_0_0_0_0_0 H 0.961244040403734 0.938879371347383 0.349851462830425 H19_0_0_0_0_0 H 0.031693047605257 0.219717259520772 0.397313212366297 H20_0_0_0_0_0 H 0.125432175063062 0.321204622008704 0.348283580597789 H21_0_0_0_0_0 H 0.030741698976582 0.201366279623634 0.312020368331088 H22_0_0_0_0_0 H 0.782991794396292 0.191803781222736 0.259797644167139 H23_0_0_0_0_0 H 0.790917026439051 0.196474305233131 0.174141082077741 H24_0_0_0_0_0 H 0.676426300070596 0.297193530890479 0.217993071265119 C0_0_1_0_0_0 C 0.009036625060536 0.694567272989405 0.772166799099674 C1_0_1_0_0_0 C 0.052118960691946 0.579914040942400 0.746114217631345 C3_0_1_0_0_0 C 0.038042754918001 0.727447902683547 0.836569001547536 H0_0_1_0_0_0 H 0.950286087015009 0.755792930919699 0.741262956799659 C2_0_1_0_0_0 C 0.124292597342901 0.496510983960907 0.786057332412862 N0_0_1_0_0_0 N 0.016897947132291 0.551044096621541 0.680165137853912 C4_0_1_0_0_0 C 0.113602795865414 0.646407089901594 0.875425930001956 H1_0_1_0_0_0 H 1.001045417556425 0.814487679895702 0.857130429194510 C5_0_1_0_0_0 C 0.156807439022660 0.532261469676509 0.850257900243365 S0_0_1_0_0_0 S 0.173022394436326 0.346308865276246 0.756856024902721 C6_0_1_0_0_0 C 0.111671206386688 0.521194569851088 0.631972984097411 H4_0_1_0_0_0 H 0.916605529846267 0.573775512688034 0.667946044564991 H2_0_1_0_0_0 H 0.134197337583475 0.670799016543050 0.925751894078687 H3_0_1_0_0_0 H 0.211960674340187 0.468564527902360 0.881144254305810 C7_0_1_0_0_0 C 0.095170076633654 0.248278392480181 0.816554375905323 C9_0_1_0_0_0 C 0.050862263867758 0.503183750442096 0.562792142569830 O0_0_1_0_0_0 O 0.239327086361041 0.511586103291721 0.643316655769847 C8_0_1_0_0_0 C 0.131879222320553 0.112869173198909 0.802552419790190 O1_0_1_0_0_0 O 0.020638695523590 0.283964408847717 0.861825378167930 C12_0_1_0_0_0 C 1.010202300671474 0.631864606164576 0.535267649440641 C19_0_1_0_0_0 C 0.159356040505494 0.436285122980998 0.517285540107270 C18_0_1_0_0_0 C 0.917298789813622 0.423202035099282 0.564500376729197 C11_0_1_0_0_0 C 0.193681258328639 0.053044988827601 0.863789021128498 C10_0_1_0_0_0 C -0.000761291538427 0.046663316509603 0.779432870900193 H5_0_1_0_0_0 H 0.210214401753922 0.108011325656032 0.763368874620614 C13_0_1_0_0_0 C 0.125587539125285 0.728771657132422 0.526713279095112 H13_0_1_0_0_0 H 0.925128084023287 0.671946246914095 0.564832744031219 H12_0_1_0_0_0 H 0.964065759476087 0.612748593355051 0.487436759054407 C20_0_1_0_0_0 C 0.191923452347779 0.302315604663194 0.535940522798373 H28_0_1_0_0_0 H 0.256124812894701 0.487366234566831 0.515899948954045 H27_0_1_0_0_0 H 0.115669793982820 0.437285532286739 0.467941189591920 C21_0_1_0_0_0 C 0.949369154494507 0.291742580535597 0.587020337870763 H26_0_1_0_0_0 H 0.874612132010705 0.419711406822280 0.515041141173845 H25_0_1_0_0_0 H 0.835321284936657 0.466936844678482 0.594705293358092 H9_0_1_0_0_0 H 0.116382175276628 0.052299693822343 0.903042625864171 H11_0_1_0_0_0 H 0.286105652073863 0.100940758695076 0.881095261679832 H10_0_1_0_0_0 H 0.223754548853987 0.957671514857056 0.852157865444192 H6_0_1_0_0_0 H 0.024390898779192 0.950191334437149 0.769271399389169 H8_0_1_0_0_0 H -0.043080263751640 0.086369439480910 0.735150430371303 H7_0_1_0_0_0 H 0.918796285569262 0.052201423073843 0.817312928923311 C15_0_1_0_0_0 C 0.163182455164400 0.801275510394478 0.590014817314503 C14_0_1_0_0_0 C 0.081852968450009 0.814381536703955 0.470496233977534 H14_0_1_0_0_0 H 0.222215065847881 0.680837251389749 0.511048521949603 C22_0_1_0_0_0 C 0.058881303008110 0.226041594965532 0.542847395406136 H30_0_1_0_0_0 H 0.249034522929492 0.302229814994878 0.582053311571140 H29_0_1_0_0_0 H 0.261535475874331 0.259736646274330 0.498992872372078 H32_0_1_0_0_0 H 0.852763085124915 0.239681517979398 0.587595843208866 H31_0_1_0_0_0 H 0.987099569533595 0.294671746302871 0.637322450827836 C17_0_1_0_0_0 C 0.046178454306521 0.884256171606624 0.619364281742697 H18_0_1_0_0_0 H 0.254312754370703 0.857230446754551 0.579711579065476 H17_0_1_0_0_0 H 0.198611081001984 0.737202966396506 0.626886139760632 C16_0_1_0_0_0 C 0.182839250181517 0.918624446988098 0.456536658110957 H16_0_1_0_0_0 H 0.976739800448712 0.852741017295345 0.480433506065196 H15_0_1_0_0_0 H 0.071991712774352 0.757041055678810 0.426243336318155 H33_0_1_0_0_0 H 0.085617664507716 0.135722627183660 0.562165905371086 H34_0_1_0_0_0 H 0.013269331693345 0.209529719232725 0.494670578622065 H22_0_1_0_0_0 H 1.003445951491207 0.948200945892668 0.583880030546577 H24_0_1_0_0_0 H 0.086437611719946 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0.250531042651024 C6_1_0_0_0_0 C 0.379688519019907 0.536310882027546 0.129778604447414 H4_1_0_0_0_0 H 0.573428367290176 0.582981538186846 0.167165632726257 H2_1_0_0_0_0 H 0.343275695217353 0.653546415531881 0.426636707541761 H3_1_0_0_0_0 H 0.295773585330620 0.449306957581532 0.378166618459905 C7_1_0_0_0_0 C 0.469410562003950 0.251086322586794 0.301299928403144 C9_1_0_0_0_0 C 0.441587934334970 0.517085854704530 0.060376481329960 O0_1_0_0_0_0 O 0.251795575438263 0.531238394539787 0.141016146765119 C8_1_0_0_0_0 C 0.466902668924980 0.112221378502727 0.286852022583307 O1_1_0_0_0_0 O 0.539021691469337 0.295636884715053 0.345165464818705 C12_1_0_0_0_0 C 0.474373275820174 0.645809989455731 0.031900987581905 C18_1_0_0_0_0 C 0.578756458365755 0.437733141128608 0.061340498259135 C19_1_0_0_0_0 C 0.336051209135967 0.448096848411546 0.016165833254966 C10_1_0_0_0_0 C 0.351291768938672 0.059102809714681 0.330283651166748 C11_1_0_0_0_0 C 0.449656306224473 0.074081339349179 0.214709754875490 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