############################################## # 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 9.455678887164360 _cell_length_b 10.742663997119962 _cell_length_c 20.918528822783841 _cell_angle_alpha 91.094785537017799 _cell_angle_beta 89.373719867508768 _cell_angle_gamma 88.369328521623800 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 0.990464936267914 0.394083634288284 0.142554157730911 C1_0_0_0_0_0 C 0.943109113354066 0.511567001017497 0.165458753196772 C3_0_0_0_0_0 C 0.964315349259810 0.355838005462866 0.079880690701290 H0_0_0_0_0_0 H 0.050427778332430 0.334932008825275 0.174263772262479 C2_0_0_0_0_0 C 0.867096291050331 0.591143833159310 0.124430162039227 N0_0_0_0_0_0 N 0.978032008536651 0.547836512194926 0.229236226340430 C4_0_0_0_0_0 C 0.886680226362497 0.433519145259022 0.039718801308179 H1_0_0_0_0_0 H 0.005067980806192 0.266789595997778 0.061731853582710 C5_0_0_0_0_0 C 0.837200801481627 0.549747481162686 0.062078970997680 S0_0_0_0_0_0 S 0.808144043418555 0.742707747946996 0.150630840244369 C6_0_0_0_0_0 C 0.880948401792342 0.582078720530188 0.275747400307275 H4_0_0_0_0_0 H 0.079787954732562 0.526030187219140 0.241685606961605 H2_0_0_0_0_0 H 0.869175368815620 0.404613646567996 0.990738397670094 H3_0_0_0_0_0 H 0.779259709089696 0.610687276293212 0.030380851016458 C7_0_0_0_0_0 C 0.882743192136274 0.842827468603437 0.091461289202226 C9_0_0_0_0_0 C 0.940760932851889 0.614468513239718 0.342461187668827 O0_0_0_0_0_0 O 0.751496993354854 0.586552264147065 0.264540170929169 C8_0_0_0_0_0 C 0.837451500941337 0.978644382507530 0.105227800656964 O1_0_0_0_0_0 O 0.961404998429063 0.808449098053413 0.047480426887572 C12_0_0_0_0_0 C 0.006246019336867 0.494245682078395 0.373202171168087 C18_0_0_0_0_0 C 0.061004932161740 0.711197547829303 0.336652286773233 C19_0_0_0_0_0 C 0.821063677922499 0.672631945618182 0.386044706388697 C10_0_0_0_0_0 C 0.959752841096094 0.045143377861056 0.138891886955369 C11_0_0_0_0_0 C 0.793505418654931 0.044014902904365 0.043347265657519 H5_0_0_0_0_0 H 0.746356686275238 0.978663324967580 0.138123557286252 C13_0_0_0_0_0 C 0.907516182545511 0.388125953670580 0.393076268882299 H12_0_0_0_0_0 H 0.059792633934832 0.526936364568200 0.416296581767048 H13_0_0_0_0_0 H 0.091282143976395 0.456264302648196 0.342050227563525 C21_0_0_0_0_0 C 0.007169316261252 0.839827694476152 0.314358071501784 H25_0_0_0_0_0 H 0.146533016677263 0.674793998200129 0.305287777023820 H26_0_0_0_0_0 H 0.107918293160029 0.721292963105582 0.384142285764039 C20_0_0_0_0_0 C 0.768317581243080 0.803373491187962 0.366201267477150 H27_0_0_0_0_0 H 0.863169727562031 0.678758876984644 0.434607273640863 H28_0_0_0_0_0 H 0.731846457774342 0.610567945609637 0.387798769815235 H6_0_0_0_0_0 H 0.926479223566085 0.140814828816871 0.150918334603146 H7_0_0_0_0_0 H 0.052544165749040 0.047352017536190 0.107381567804316 H8_0_0_0_0_0 H 0.990303493311386 0.998874628291869 0.182891638904749 H9_0_0_0_0_0 H 0.881966487222725 0.046757916271498 0.009523203372665 H10_0_0_0_0_0 H 0.760077150675604 0.140267674439716 0.054680291910799 H11_0_0_0_0_0 H 0.705651905197539 0.997421395791644 0.020306468326941 C14_0_0_0_0_0 C 0.985419611275848 0.309234823027904 0.444061654886195 C15_0_0_0_0_0 C 0.851882944731561 0.307768516287521 0.336681194090889 H14_0_0_0_0_0 H 0.813825733115434 0.430755141279728 0.416906531774720 C22_0_0_0_0_0 C 0.889900075738204 0.894558521185509 0.359132146730237 H31_0_0_0_0_0 H 0.966685164250457 0.831440081054866 0.265608161438205 H32_0_0_0_0_0 H 0.095679439898601 0.903266923813528 0.312223656247659 H29_0_0_0_0_0 H 0.690806575019022 0.839417108814751 0.401821481329946 H30_0_0_0_0_0 H 0.712848423914462 0.795866216732502 0.320674972020988 C16_0_0_0_0_0 C 0.905098385034441 0.197290552618720 0.468815844924008 H15_0_0_0_0_0 H 1.007958183663942 0.371833920831904 0.484494580822116 H16_0_0_0_0_0 H 0.088797744680986 0.277171152922771 0.424866505437542 C17_0_0_0_0_0 C 0.965168234640426 0.228734096342751 0.299685568213866 H17_0_0_0_0_0 H 0.795585081651279 0.368074166535186 0.303342559303813 H18_0_0_0_0_0 H 0.771262996116775 0.246492101357435 0.355597562995881 H33_0_0_0_0_0 H 0.849557955264793 0.983741320230828 0.341138631905629 H34_0_0_0_0_0 H 0.935070434669174 0.914334861464914 0.406248350415477 H19_0_0_0_0_0 H 0.892171774405171 0.125865020293460 0.431671248460771 H20_0_0_0_0_0 H 0.799370401583337 0.224655690837433 0.486366310247357 H21_0_0_0_0_0 H 0.962397818375135 0.153464080820776 0.508015707525692 H22_0_0_0_0_0 H 0.916921010593324 0.177533124718952 0.260303136052327 H23_0_0_0_0_0 H 0.017560360000081 0.160238782918928 0.330156275828961 H24_0_0_0_0_0 H 0.047762835225061 0.285837975357899 0.279499708664243 C0_0_1_0_0_0 C 0.009534012766239 0.605916149284511 0.857445351466548 C1_0_1_0_0_0 C 0.056889544486611 0.488432855290810 0.834540624759328 C3_0_1_0_0_0 C 0.035682397680124 0.644160827593074 0.920119064517434 H0_0_1_0_0_0 H 0.949572118596413 0.665068412951697 0.825735691591654 C2_0_1_0_0_0 C 0.132900746125438 0.408855061386954 0.875569301519095 N0_0_1_0_0_0 N 0.021968070096979 0.452164404318377 0.770762847120020 C4_0_1_0_0_0 C 0.113315977036222 0.566478805357126 0.960281058068718 H1_0_1_0_0_0 H 0.994929939054340 0.733209210374801 0.938267979987372 C5_0_1_0_0_0 C 0.162794911840670 0.450250435229833 0.937920781353585 S0_0_1_0_0_0 S 0.191852526967612 0.257290890296016 0.849368828720969 C6_0_1_0_0_0 C 0.119052578797080 0.417922193229999 0.724252024820511 H4_0_1_0_0_0 H 0.920212292692767 0.473971108853052 0.758313263013023 H2_0_1_0_0_0 H 0.130820123636842 0.595383660039783 0.009261623973697 H3_0_1_0_0_0 H 0.220734950476119 0.389309944562917 0.969618948547305 C7_0_1_0_0_0 C 0.117249120374912 0.157171215811173 0.908537075567713 C9_0_1_0_0_0 C 0.059241283109913 0.385532471304123 0.657538022578471 O0_0_1_0_0_0 O 0.248503941078999 0.413448683765999 0.735459608290719 C8_0_1_0_0_0 C 0.162542303507761 0.021354343506097 0.894771429301954 O1_0_1_0_0_0 O 0.038583351011608 0.191549634716432 0.952516503844133 C12_0_1_0_0_0 C 0.993755481837592 0.505754798160916 0.626796816022962 C19_0_1_0_0_0 C 0.178939435860753 0.327369799322933 0.613954784788458 C18_0_1_0_0_0 C 0.938998316726927 0.288802447315152 0.663346744977153 C11_0_1_0_0_0 C 0.206488075641684 0.955985110429694 0.956652398255628 C10_0_1_0_0_0 C 0.040242094746487 0.954854047862827 0.861107183177650 H5_0_1_0_0_0 H 0.253637668256991 0.021335289681605 0.861875981333693 C13_0_1_0_0_0 C 0.092485014512490 0.611874419074584 0.606922465879202 H13_0_1_0_0_0 H 0.908719598595827 0.543736172287893 0.657948886435393 H12_0_1_0_0_0 H 0.940208561538006 0.473063947623707 0.583702535520227 C20_0_1_0_0_0 C 0.231686872569473 0.196628866365572 0.633798548007552 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