############################################## # 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 10.615765915173359 _cell_length_b 9.703051422445380 _cell_length_c 20.646434326491125 _cell_angle_alpha 89.648984765978369 _cell_angle_beta 89.830098180789548 _cell_angle_gamma 90.001505813726808 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 0.384586702973746 0.478671582471579 0.860190067271343 C1_0_0_0_0_0 C 0.502221626104011 0.440738089806613 0.834996652749439 C3_0_0_0_0_0 C 0.353348974820853 0.450304731590715 0.924562464200768 H0_0_0_0_0_0 H 0.320129460259962 0.534211570154040 0.828889053782361 C2_0_0_0_0_0 C 0.589932384158473 0.373117364878469 0.875511501971078 N0_0_0_0_0_0 N 0.530968167029715 0.478563782736169 0.769682617934132 C4_0_0_0_0_0 C 0.438453339438431 0.379079502522353 0.963909264399230 H1_0_0_0_0_0 H 0.264779107632286 0.485475911018034 0.944732103327916 C5_0_0_0_0_0 C 0.555353613296669 0.339831925848966 0.939386619055458 S0_0_0_0_0_0 S 0.745138916031108 0.335621652258004 0.847017370033425 C6_0_0_0_0_0 C 0.558859271329315 0.387252675227110 0.721540336945238 H4_0_0_0_0_0 H 0.513072669181247 0.579289058203951 0.758471993581622 H2_0_0_0_0_0 H 0.415229171737106 0.358722336048538 0.014113442002929 H3_0_0_0_0_0 H 0.622331351807427 0.287862926168221 0.970559577968753 C7_0_0_0_0_0 C 0.841726912039794 0.437335510607225 0.901993221861438 C9_0_0_0_0_0 C 0.582058980224321 0.449914801002165 0.653330698217973 O0_0_0_0_0_0 O 0.562913397807547 0.260531936681131 0.731897145744338 C8_0_0_0_0_0 C 0.984515115080360 0.424585344897201 0.890301649385038 O1_0_0_0_0_0 O 0.797670196299623 0.506754502678457 0.945630373941518 C12_0_0_0_0_0 C 0.451390915196499 0.483198215627203 0.621773874402472 C18_0_0_0_0_0 C 0.660320393375015 0.585735797440954 0.656901666161705 C19_0_0_0_0_0 C 0.657265485984631 0.346508650515202 0.610903981803555 C10_0_0_0_0_0 C 0.034131685899589 0.300342316749686 0.930207098374546 C11_0_0_0_0_0 C 0.024096402650614 0.416530832736140 0.818472341550825 H5_0_0_0_0_0 H 0.023121405672426 0.519147610572503 0.911223625943179 C13_0_0_0_0_0 C 0.355137835324402 0.363579456531073 0.613360818277594 H12_0_0_0_0_0 H 0.473269921104783 0.527629025655047 0.574088560956113 H13_0_0_0_0_0 H 0.407112920688420 0.566216722702225 0.649212134334638 C21_0_0_0_0_0 C 0.793429123480436 0.560976329331966 0.683919588146098 H25_0_0_0_0_0 H 0.611242220310392 0.664470630748865 0.685022534249948 H26_0_0_0_0_0 H 0.667062591918689 0.628028812225093 0.607641329586838 C20_0_0_0_0_0 C 0.793084609964163 0.320732711528260 0.634854559689347 H27_0_0_0_0_0 H 0.660560519748213 0.389954088195183 0.561764839099523 H28_0_0_0_0_0 H 0.607084425193637 0.248753728036930 0.607831256193886 H6_0_0_0_0_0 H 0.136654911963658 0.294182450907126 0.925766243043232 H7_0_0_0_0_0 H 0.994342930741107 0.203955255959774 0.912543125990458 H8_0_0_0_0_0 H 0.010574657693023 0.310875092867239 0.981536103976696 H9_0_0_0_0_0 H 0.987523855315860 0.323910914599917 0.795134601083598 H10_0_0_0_0_0 H 0.126804371548858 0.412618585228011 0.814933857769579 H11_0_0_0_0_0 H 0.991119133373379 0.506032257102212 0.791022769110514 C14_0_0_0_0_0 C 0.281717464587073 0.380685995434091 0.548735001248739 C15_0_0_0_0_0 C 0.265176715524822 0.348723970468259 0.672491744274353 H14_0_0_0_0_0 H 0.407406864905307 0.266248123875280 0.609689870573267 C22_0_0_0_0_0 C 0.867672978984964 0.455833232661914 0.643426450452677 H31_0_0_0_0_0 H 0.786180518727558 0.523697201830222 0.733905139970010 H32_0_0_0_0_0 H 0.844177006351044 0.658917902846885 0.685847635354482 H29_0_0_0_0_0 H 0.841931998966035 0.253138002065435 0.600552390515911 H30_0_0_0_0_0 H 0.789424677227900 0.265446367742848 0.681276300628038 C16_0_0_0_0_0 C 0.191109671654095 0.504330915923356 0.546168092961677 H15_0_0_0_0_0 H 0.229009793318810 0.286180784854354 0.539084415223780 H16_0_0_0_0_0 H 0.350473272900953 0.389598488583010 0.509163238989322 C17_0_0_0_0_0 C 0.168697465550026 0.231509436476099 0.665556732052591 H17_0_0_0_0_0 H 0.216165259641686 0.446887795798892 0.680417851809183 H18_0_0_0_0_0 H 0.320914433222426 0.330196183332302 0.716211168525065 H33_0_0_0_0_0 H 0.958808661956233 0.434142990728899 0.666134757593663 H34_0_0_0_0_0 H 0.888218111228350 0.501186992287319 0.595814426877007 H19_0_0_0_0_0 H 0.142021958075287 0.508652265640318 0.499767183501495 H20_0_0_0_0_0 H 0.240744651337531 0.602030035152594 0.552288431974568 H21_0_0_0_0_0 H 0.119281898119095 0.498267571322771 0.584083885792338 H22_0_0_0_0_0 H 0.216229411504442 0.132798061579544 0.658154175312585 H23_0_0_0_0_0 H 0.105473754586997 0.247831282124045 0.624504910178478 H24_0_0_0_0_0 H 0.109979055522569 0.221918007240286 0.708862313523385 C0_0_1_0_0_0 C 0.620903089165612 0.987326849382007 0.641828187996319 C1_0_1_0_0_0 C 0.505343136133570 0.942289163040687 0.667106361103095 C3_0_1_0_0_0 C 0.654465510398873 0.959373661364639 0.577970186704036 H0_0_1_0_0_0 H 0.681906491750038 0.047223431849906 0.672760423138894 C2_0_1_0_0_0 C 0.422835985710217 0.866174020214300 0.627543763976810 N0_0_1_0_0_0 N 0.473830558995505 0.980532305966881 0.731719938911008 C4_0_1_0_0_0 C 0.573815368321214 0.882219373038931 0.539071031527664 H1_0_1_0_0_0 H 0.741915854346742 -0.001528234881967 0.558070682713340 C5_0_1_0_0_0 C 0.459550780925523 0.834680829720590 0.563903601831005 S0_0_1_0_0_0 S 0.274530342665946 0.808355818420233 0.657896175741324 C6_0_1_0_0_0 C 0.451087059358467 0.889424084413350 0.781178369671972 H4_0_1_0_0_0 H 0.491610824196752 0.081364368664007 0.742264479140982 H2_0_1_0_0_0 H 0.598943439280468 0.862671320201027 0.489146882175438 H3_0_1_0_0_0 H 0.396535551054778 0.776597185932845 0.533253050693603 C7_0_1_0_0_0 C 0.162189666460422 0.874846698799646 0.599590053091492 C9_0_1_0_0_0 C 0.426442852215307 0.953203496511316 0.848577087325277 O0_0_1_0_0_0 O 0.452911558113295 0.762309975148515 0.772645220269768 C8_0_1_0_0_0 C 0.028345815800006 0.828024701062191 0.617240585221542 O1_0_1_0_0_0 O 0.188406750862249 0.948902867177360 0.553475264925955 C12_0_1_0_0_0 C 0.556814617338796 0.990791360186982 0.879146200765877 C18_0_1_0_0_0 C 0.345146822809497 0.086709854859577 0.843819308843817 C19_0_1_0_0_0 C 0.354011194006635 0.847698295047215 0.891861407345337 C10_0_1_0_0_0 C 0.964403122181737 0.939446037404078 0.659646882695540 C11_0_1_0_0_0 C 0.952344972750740 0.796404095769674 0.555698145533047 H5_0_1_0_0_0 H 0.036794159394905 0.733492917197069 0.646337020847994 C13_0_1_0_0_0 C 0.656667730134862 0.873779292048403 0.884553862822273 H12_0_1_0_0_0 H 0.535586266871444 0.030898391514874 0.927509575713305 H13_0_1_0_0_0 H 0.596534176105905 0.077771520546710 0.851964182293963 C21_0_1_0_0_0 C 0.212723292721799 0.058329845208015 0.816907978852628 H25_0_1_0_0_0 H 0.392950462132124 0.166346170839917 0.815224943846513 H26_0_1_0_0_0 H 0.337169774670895 0.129320055746532 0.892750647132157 C20_0_1_0_0_0 C 0.219344838705389 0.817566554558381 0.867386948322440 H27_0_1_0_0_0 H 0.348613590308590 0.891711071999420 0.940624576732651 H28_0_1_0_0_0 H 0.406771476491155 0.751485638406468 0.895836157273063 H6_0_1_0_0_0 H 0.871135644551112 0.903811730761132 0.674666644726380 H7_0_1_0_0_0 H 0.953243043747114 0.035656389646494 0.632449818817156 H8_0_1_0_0_0 H 0.019365674107844 0.960901010112939 0.703134300991925 H9_0_1_0_0_0 H 0.943100001007817 0.887758975539624 0.524904369464084 H10_0_1_0_0_0 H 0.857749768626526 0.761998556145724 0.569192090872104 H11_0_1_0_0_0 H -0.002840507623062 0.715070185792961 0.527350895035308 C14_0_1_0_0_0 C 0.727842367973543 0.881631373242834 0.950094836778713 C15_0_1_0_0_0 C 0.747761351014941 0.874201493234435 0.825525619520231 H14_0_1_0_0_0 H 0.607527196077803 0.774223357606429 0.884292512171778 C22_0_1_0_0_0 C 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0.158805573696856 C6_0_2_0_0_0 C 0.444237792223363 0.609733987075197 0.282017553324927 H4_0_2_0_0_0 H 0.485242252622103 0.418032189474656 0.243822733083956 H2_0_2_0_0_0 H 0.591514051702504 0.639843474661413 0.989831067322957 H3_0_2_0_0_0 H 0.387817990741478 0.722626949074926 0.033750907156671 C7_0_2_0_0_0 C 0.154243064012830 0.623632615571274 0.101338398452053 C9_0_2_0_0_0 C 0.419938009209299 0.545469038539418 0.349644953025032 O0_0_2_0_0_0 O 0.444214148504119 0.736936375927308 0.272875563886501 C8_0_2_0_0_0 C 0.021203214106526 0.670591275105266 0.120359049196635 O1_0_2_0_0_0 O 0.178802139180676 0.550686242543613 0.054990678862423 C12_0_2_0_0_0 C 0.550469849839368 0.511621617198385 0.381202525865396 C19_0_2_0_0_0 C 0.344034906630238 0.648218916874384 0.392063300666543 C18_0_2_0_0_0 C 0.341915114628221 0.409654731546176 0.345166710783678 C11_0_2_0_0_0 C 0.944291010782303 0.705800034524529 0.059481751989941 C10_0_2_0_0_0 C 0.957672131360173 0.557930337790221 0.162832429832486 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#END