############################################## # 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 9.554827974006944 _cell_length_b 10.748910792103096 _cell_length_c 20.712632424207239 _cell_angle_alpha 89.714300486008199 _cell_angle_beta 89.534903273414372 _cell_angle_gamma 88.250913931651311 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 0.992574403296986 0.385439435876782 0.140392029234585 C1_0_0_0_0_0 C 0.943831565274629 0.501429872335525 0.163327008450506 C3_0_0_0_0_0 C 0.965529854260555 0.349067832689770 0.077286479356622 H0_0_0_0_0_0 H 0.053846997080861 0.325966317891866 0.172409771633878 C2_0_0_0_0_0 C 0.865908546607762 0.581311990627914 0.121942620234978 N0_0_0_0_0_0 N 0.978751918009486 0.536454696140812 0.227460498146821 C4_0_0_0_0_0 C 0.885636249406909 0.426883300428650 0.036855486681211 H1_0_0_0_0_0 H 0.007145600989030 0.261252325357801 0.058994575120934 C5_0_0_0_0_0 C 0.835182914518180 0.541734892538896 0.059283539345172 S0_0_0_0_0_0 S 0.806796102189868 0.731641206825362 0.147981059936205 C6_0_0_0_0_0 C 0.882346399461841 0.568045404718656 0.274449908566069 H4_0_0_0_0_0 H 0.079575960036487 0.515018870418037 0.240308020338968 H2_0_0_0_0_0 H 0.867011849833622 0.399195986356895 0.987614939392100 H3_0_0_0_0_0 H 0.775737874392713 0.603110000227002 0.027421735750039 C7_0_0_0_0_0 C 0.884595580255301 0.834233796970246 0.089568103213792 C9_0_0_0_0_0 C 0.941962856666891 0.598359937588655 0.341586730482588 O0_0_0_0_0_0 O 0.754078139784746 0.570137261366757 0.263493569026835 C8_0_0_0_0_0 C 0.840979156040322 0.969583178344574 0.103547990356855 O1_0_0_0_0_0 O 0.964140243260020 0.801708379773857 0.045932599528267 C12_0_0_0_0_0 C 0.004446718609218 0.475571507369602 0.372393184794033 C18_0_0_0_0_0 C 0.061030129913703 0.694674269804148 0.335862239361924 C19_0_0_0_0_0 C 0.824302382045166 0.655704965625044 0.385654602592245 C10_0_0_0_0_0 C 0.964782271785856 0.034458354190463 0.135311576373659 C11_0_0_0_0_0 C 0.792801000248190 0.037190717703713 0.041490310593013 H5_0_0_0_0_0 H 0.753313048836500 0.969002419429458 0.138049909086923 C13_0_0_0_0_0 C 0.903986780097577 0.367332055349125 0.386150552274805 H12_0_0_0_0_0 H 0.049871849376411 0.503437245960604 0.418371278440563 H13_0_0_0_0_0 H 0.093620617198708 0.441803109366151 0.343210043279766 C21_0_0_0_0_0 C 0.007528321071141 0.823415739893906 0.311851044209529 H25_0_0_0_0_0 H 0.146538287240539 0.658978877138647 0.304998084659690 H26_0_0_0_0_0 H 0.106379626414032 0.703873151669203 0.384075397872119 C20_0_0_0_0_0 C 0.770331994249510 0.786094897694086 0.364103715376482 H27_0_0_0_0_0 H 0.868100600549975 0.661844850629632 0.434356269988247 H28_0_0_0_0_0 H 0.736399251161174 0.593472922397580 0.388805250615104 H6_0_0_0_0_0 H 0.932824197827380 0.129675504514978 0.147739044492079 H7_0_0_0_0_0 H 0.053916349852233 0.037597353314646 0.101989642105759 H8_0_0_0_0_0 H 0.998715799097523 0.986310726999043 0.179286942595083 H9_0_0_0_0_0 H 0.877934640564158 0.041290590253648 0.006126842454372 H10_0_0_0_0_0 H 0.760264807050333 0.132866936975929 0.053275501690533 H11_0_0_0_0_0 H 0.704211836241745 0.991613877897870 0.019553687391397 C14_0_0_0_0_0 C 0.964351489911362 0.288365880273972 0.442871325520633 C15_0_0_0_0_0 C 0.869110267684937 0.286999640763741 0.326423867686502 H14_0_0_0_0_0 H 0.803515644515667 0.407695424391078 0.403140471691317 C22_0_0_0_0_0 C 0.889797229412757 0.877808039517870 0.355393417434517 H31_0_0_0_0_0 H 0.969294749616744 0.815274049059941 0.262359031356494 H32_0_0_0_0_0 H 0.094550308510000 0.887292437121808 0.309872147540920 H29_0_0_0_0_0 H 0.693872108147886 0.821968976734052 0.399742448854458 H30_0_0_0_0_0 H 0.714655071909884 0.777844140246500 0.318388458696639 C16_0_0_0_0_0 C 0.877110726621904 0.176693312863566 0.462355172663990 H15_0_0_0_0_0 H 0.972297326223344 0.350148840949852 0.484599750719744 H16_0_0_0_0_0 H 0.072007212258737 0.257125641981226 0.431133715016195 C17_0_0_0_0_0 C 0.992073597484844 0.208939864272208 0.297819436838701 H17_0_0_0_0_0 H 0.824315132673132 0.346716101758046 0.288592137246835 H18_0_0_0_0_0 H 0.784712838818926 0.224999925121528 0.340223331668469 H33_0_0_0_0_0 H 0.849244790010456 0.966124759820254 0.335232100914643 H34_0_0_0_0_0 H 0.933551261952415 0.899344892598323 0.402678190843461 H19_0_0_0_0_0 H 0.876049117549769 0.106239257236442 0.424602421431563 H20_0_0_0_0_0 H 0.768286332751284 0.204976485139812 0.472498745309193 H21_0_0_0_0_0 H 0.919595402604203 0.131454093280891 0.505618222087552 H22_0_0_0_0_0 H 0.956740608906190 0.154991800947311 0.256810802421192 H23_0_0_0_0_0 H 0.036564069253501 0.142869815002873 0.332966574244273 H24_0_0_0_0_0 H 0.077005690178403 0.266955490278927 0.280942773045679 C0_0_1_0_0_0 C 0.012111342957890 0.618060854716151 0.853055621103736 C1_0_1_0_0_0 C 0.055186627351796 0.500635861122900 0.830110934940419 C3_0_1_0_0_0 C 0.038596131187733 0.652344804412805 0.916447385979265 H0_0_1_0_0_0 H 0.954387470789366 0.679924541509074 0.820826553524242 C2_0_1_0_0_0 C 0.128859801615067 0.417328751585371 0.871293511324991 N0_0_1_0_0_0 N 0.018241425457283 0.468084288449867 0.765868705542037 C4_0_1_0_0_0 C 0.111592485079163 0.570065373372482 0.957275339598335 H1_0_1_0_0_0 H 0.001251949242433 0.741574543436715 0.934595214922658 C5_0_1_0_0_0 C 0.158120871440997 0.454149787100768 0.934602109142143 S0_0_1_0_0_0 S 0.188155096328680 0.268412427817118 0.842991328625313 C6_0_1_0_0_0 C 0.113506870251597 0.445330860428796 0.717524504117412 H4_0_1_0_0_0 H 0.915904888731511 0.487402579267988 0.754682500717576 H2_0_1_0_0_0 H 0.128553124438895 0.595553191174388 0.006960400233889 H3_0_1_0_0_0 H 0.213557306337322 0.390237662677575 0.966675312110680 C7_0_1_0_0_0 C 0.116927620108122 0.160719294825872 0.901252558221332 C9_0_1_0_0_0 C 0.053364860395768 0.421568886024042 0.649694174345461 O0_0_1_0_0_0 O 0.242080139930321 0.446271097120429 0.727483510922038 C8_0_1_0_0_0 C 0.166340168919810 0.027041404241577 0.885711792202474 O1_0_1_0_0_0 O 0.038562896766854 0.189556437877631 0.945950921360210 C12_0_1_0_0_0 C 0.009091930077901 0.550311531355830 0.618852132129125 C19_0_1_0_0_0 C 0.166995440344445 0.353491268816508 0.607529625719897 C18_0_1_0_0_0 C 0.922361650849552 0.338659906234139 0.652936413772986 C11_0_1_0_0_0 C 0.200462050764547 0.954048743827582 0.948101830122889 C10_0_1_0_0_0 C 0.053970130945760 0.963545255643393 0.844806405700844 H5_0_1_0_0_0 H 0.261968847706535 0.032927869416251 0.856343514270535 C13_0_1_0_0_0 C 0.122669241434476 0.650735476011450 0.614745489670323 H13_0_1_0_0_0 H 0.917481852353677 0.587610097330803 0.645174866227015 H12_0_1_0_0_0 H 0.971871650969795 0.529493646197223 0.570279853918408 C20_0_1_0_0_0 C 0.202961205083603 0.219610693762889 0.630738718011172 H28_0_1_0_0_0 H 0.261957886758672 0.407200293404592 0.605506532173379 H27_0_1_0_0_0 H 0.126212184760420 0.350064453849809 0.558295232189042 C21_0_1_0_0_0 C 0.957377281662260 0.206638505088702 0.678350758925439 H26_0_1_0_0_0 H 0.880868048013667 0.332717679675956 0.603878715926876 H25_0_1_0_0_0 H 0.838266629666320 0.383053598209329 0.681576814988140 H9_0_1_0_0_0 H 0.107905452469658 0.946072029260081 0.978884419011599 H11_0_1_0_0_0 H 0.281891110965624 -0.001077635655071 0.975653605245784 H10_0_1_0_0_0 H 0.237864465973020 0.859816020597633 0.936013031649540 H6_0_1_0_0_0 H 0.091689712558814 0.870306261944941 0.831210580239761 H8_0_1_0_0_0 H 0.030781300174636 0.016234863891933 0.800685767032277 H7_0_1_0_0_0 H 0.956671506578155 0.954901979563351 0.872354454169981 C15_0_1_0_0_0 C 0.115116651431777 0.738337972407015 0.674027385118463 C14_0_1_0_0_0 C 0.115524508561566 0.723326319056443 0.549581550587086 H14_0_1_0_0_0 H 0.226005908985771 0.603273505071508 0.615890594065556 C22_0_1_0_0_0 C 0.071275333771049 0.140777613446869 0.636768498969854 H30_0_1_0_0_0 H 0.254740713039860 0.223195554951060 0.677691711098642 H29_0_1_0_0_0 H 0.278557598651398 0.175848764290366 0.597033701295697 H32_0_1_0_0_0 H 0.862337207724219 0.152339139487879 0.679450679404923 H31_0_1_0_0_0 H 0.993343910307922 0.211914499690622 0.728344874673025 C17_0_1_0_0_0 C 0.237995940268420 0.826582748670945 0.677576897875303 H18_0_1_0_0_0 H 0.113878278418967 0.682453776545685 0.718280955996542 H17_0_1_0_0_0 H 0.015101512014080 0.791360662337669 0.673777254067422 C16_0_1_0_0_0 C 0.991115761053444 0.816378056052398 0.542868592958582 H16_0_1_0_0_0 H 0.112150008373493 0.655268037144326 0.510389511931489 H15_0_1_0_0_0 H 0.213226401371026 0.772303330048899 0.542347332579938 H33_0_1_0_0_0 H 0.098218264533083 0.049327630639027 0.657309981057284 H34_0_1_0_0_0 H 0.029697866539810 0.124337304672345 0.588432995308237 H22_0_1_0_0_0 H 0.336741295700241 0.773403846850240 0.682384853409281 H24_0_1_0_0_0 H 0.227134524714194 0.888280970550377 0.719259529428700 H23_0_1_0_0_0 H 0.246410887609293 0.884787126314194 0.634387902797184 H19_0_1_0_0_0 H 0.890812125957300 0.772856762015424 0.552037755555558 H21_0_1_0_0_0 H 0.987858817566815 0.856706054199943 0.494339486396771 H20_0_1_0_0_0 H 0.998602732936531 0.893599893035009 0.576639635108519 C0_1_0_0_0_0 C 0.457565545385489 0.605783980515818 0.362890524727913 C1_1_0_0_0_0 C 0.438582027303869 0.485290853902188 0.339851674111510 C3_1_0_0_0_0 C 0.423874723720323 0.636621376544659 0.426563235247709 H0_1_0_0_0_0 H 0.502312442216595 0.673287909697274 0.330325610647355 C2_1_0_0_0_0 C 0.382506452972595 0.394684038963276 0.381517532480432 N0_1_0_0_0_0 N 0.482423220691451 0.457091899217552 0.275283231145407 C4_1_0_0_0_0 C 0.367740623981342 0.547112739390427 0.467572981373124 H1_1_0_0_0_0 H 0.443257675395360 0.728489661457462 0.444954342547648 C5_1_0_0_0_0 C 0.345078680539393 0.427749099545119 0.444950316015355 S0_1_0_0_0_0 S 0.354272515873544 0.241605664838047 0.352717837720002 C6_1_0_0_0_0 C 0.392920681306694 0.428631098285275 0.226700547719505 H4_1_0_0_0_0 H 0.582042526785910 0.481901345808850 0.263955128827495 H2_1_0_0_0_0 H 0.345399952340824 0.569726563430348 0.517473172366267 H3_1_0_0_0_0 H 0.302023034109304 0.358601134705168 0.476951982520634 C7_1_0_0_0_0 C 0.432432679984467 0.139388921854999 0.413659174520917 C9_1_0_0_0_0 C 0.460701805601008 0.404472036531055 0.159481127207623 O0_1_0_0_0_0 O 0.263923100620045 0.424393915864509 0.236182161525203 C8_1_0_0_0_0 C 0.399550845603145 0.001650613798371 0.403469409122456 O1_1_0_0_0_0 O 0.498799807424883 0.175021558907849 0.459879376678381 C12_1_0_0_0_0 C 0.489060402396573 0.533205971236011 0.126508997551662 C18_1_0_0_0_0 C 0.602725019571071 0.329255400456760 0.164579067442737 C19_1_0_0_0_0 C 0.361053676254266 0.327191569671842 0.117718286796312 C10_1_0_0_0_0 C 0.259028666418627 0.974709709642669 0.438064927535619 C11_1_0_0_0_0 C 0.399135127165701 0.959832385170043 0.332275756355238 H5_1_0_0_0_0 H 0.483218702998787 0.950634502671378 0.429241053548499 C13_1_0_0_0_0 C 0.364430636727552 0.629230356583029 0.120159133460571 H12_1_0_0_0_0 H 0.531115740575492 0.510993398275467 0.078381009968685 H13_1_0_0_0_0 H 0.574362235726360 0.576100377324604 0.152300677493914 C21_1_0_0_0_0 C 0.585758098709699 0.197474713748417 0.192807555811772 H25_1_0_0_0_0 H 0.679013340319439 0.380345766180983 0.192185567211214 H26_1_0_0_0_0 H 0.647004377694853 0.322268505834713 0.115630694618211 C20_1_0_0_0_0 C 0.341029835369164 0.193952928230044 0.143939272201134 H27_1_0_0_0_0 H 0.407133338352253 0.322014437173236 0.069115973758742 H28_1_0_0_0_0 H 0.259703299390571 0.375618169778297 0.113072820064495 H6_1_0_0_0_0 H 0.262485050171501 -0.000658019267846 0.489163015283829 H7_1_0_0_0_0 H 0.238891907464868 0.875305035495290 0.434954033942022 H8_1_0_0_0_0 H 0.171683951413254 0.026332904938966 0.415570719315831 H9_1_0_0_0_0 H 0.499609895913636 0.975632506615045 0.308382627453641 H10_1_0_0_0_0 H 0.317085405059141 0.008626624247039 0.304609868706952 H11_1_0_0_0_0 H 0.378582803980309 0.860524318930544 0.329997491533687 C14_1_0_0_0_0 C 0.370753552269398 0.701386553168666 0.054888723637440 C15_1_0_0_0_0 C 0.355962813209479 0.718382718197628 0.178913586771176 H14_1_0_0_0_0 H 0.266400977311647 0.578399287284920 0.119657323872453 C22_1_0_0_0_0 C 0.481919731046726 0.121998982765400 0.153224732527086 H31_1_0_0_0_0 H 0.549095648347686 0.204374951398307 0.242971505925800 H32_1_0_0_0_0 H 0.688430860887657 0.149183983645541 0.194356498526344 H29_1_0_0_0_0 H 0.274843298480213 0.143209834423544 0.110700116438238 H30_1_0_0_0_0 H 0.284403449832351 0.199062275677364 0.190131372660722 C16_1_0_0_0_0 C 0.490133567563476 0.793546267184870 0.048098712523288 H15_1_0_0_0_0 H 0.270631712282592 0.751445836187348 0.047360666708454 H16_1_0_0_0_0 H 0.379708662491301 0.633153958286035 0.015721829722658 C17_1_0_0_0_0 C 0.235211168810535 0.815788466383528 0.175558289847692 H17_1_0_0_0_0 H 0.456030703208227 0.765008199367232 0.183546661538927 H18_1_0_0_0_0 H 0.344236191244589 0.663489270248945 0.223153005873223 H33_1_0_0_0_0 H 0.464119742938828 0.031905420184533 0.176569154202470 H34_1_0_0_0_0 H 0.528394035301197 0.101427159251751 0.105711157906860 H19_1_0_0_0_0 H 0.483892784595732 0.866189558371408 0.084891767834266 H20_1_0_0_0_0 H 0.486295569718877 0.839848569928525 0.001055057491666 H21_1_0_0_0_0 H 0.592765686828024 0.746962356301651 0.052473860015895 H22_1_0_0_0_0 H 0.134450293089652 0.771075651446621 0.170632579582298 H23_1_0_0_0_0 H 0.246537758224963 0.879479903871460 0.134672183809428 H24_1_0_0_0_0 H 0.230299573975437 0.872273872285198 0.219251502350241 C0_1_1_0_0_0 C 0.531851480488138 0.390665074237831 0.642268042305436 C1_1_1_0_0_0 C 0.560160284951837 0.508903956476729 0.666025776175983 C3_1_1_0_0_0 C 0.567483133869533 0.358127386114007 0.579068024053803 H0_1_1_0_0_0 H 0.478511026575210 0.326504716269834 0.673786496343247 C2_1_1_0_0_0 C 0.624493729724210 0.595996797920725 0.625087644477321 N0_1_1_0_0_0 N 0.517896280742449 0.538544269588665 0.730581244538217 C4_1_1_0_0_0 C 0.635571723536576 0.442858147044382 0.539258195030065 H1_1_1_0_0_0 H 0.540276975643296 0.268597964333631 0.560120827577866 C5_1_1_0_0_0 C 0.663844780334552 0.560969668051344 0.562133973532925 S0_1_1_0_0_0 S 0.655034537922973 0.749074075842835 0.653232812390349 C6_1_1_0_0_0 C 0.609552875263262 0.563449980209145 0.778894848896812 H4_1_1_0_0_0 H 0.416676029994569 0.518169998459940 0.741561245451126 H2_1_1_0_0_0 H 0.662397566196414 0.417868024010231 0.490000281809306 H3_1_1_0_0_0 H 0.713303883542063 0.627799064282224 0.530758130092941 C7_1_1_0_0_0 C 0.549798381946065 0.846191306902265 0.598446288855328 C9_1_1_0_0_0 C 0.545005169404862 0.585175722059304 0.846916109658662 O0_1_1_0_0_0 O 0.738209110199232 0.565992999252347 0.768624264593654 C8_1_1_0_0_0 C 0.561016046266930 0.986114559028815 0.611591547426873 O1_1_1_0_0_0 O 0.482091344024814 0.805334984117564 0.553963564589130 C12_1_1_0_0_0 C 0.508592718287784 0.455627626618723 0.876658852100951 C19_1_1_0_0_0 C 0.650287048942203 0.652434308441003 0.890634756139200 C18_1_1_0_0_0 C 0.408766938019857 0.668490822725170 0.843595512486339 C11_1_1_0_0_0 C 0.550194316084418 0.023816794636306 0.683329097896982 C10_1_1_0_0_0 C 0.698489500416239 0.029501925095490 0.580234305051734 H5_1_1_0_0_0 H 0.473060675644969 0.029071111784135 0.585135033700223 C13_1_1_0_0_0 C 0.629678319582422 0.356245754622492 0.883317877737816 H13_1_1_0_0_0 H 0.423800477286091 0.417102014547859 0.848666986056055 H12_1_1_0_0_0 H 0.463512770258256 0.475671249470654 0.924460573745633 C20_1_1_0_0_0 C 0.679698477537473 0.786980487724791 0.868970101405537 H28_1_1_0_0_0 H 0.748749746253178 0.598759268884935 0.893484219199943 H27_1_1_0_0_0 H 0.604651919721486 0.654243286159555 0.939403667650905 C21_1_1_0_0_0 C 0.437896968616686 0.800423796345094 0.818599464361484 H26_1_1_0_0_0 H 0.364176679444070 0.673669344954004 0.892504503168454 H25_1_1_0_0_0 H 0.328926758113188 0.625340670963566 0.814299705429511 H9_1_1_0_0_0 H 0.451715328393521 0.995779035012102 0.705259051474295 H11_1_1_0_0_0 H 0.556148190517158 0.124900711535228 0.687159373957578 H10_1_1_0_0_0 H 0.636119233435394 0.982964194239583 0.711749644697295 H6_1_1_0_0_0 H 0.703601126073920 1.005225850845790 0.529148898602089 H8_1_1_0_0_0 H 0.789512604361477 0.987478543724891 0.604424896157388 H7_1_1_0_0_0 H 0.704443714181689 0.130479424170822 0.584020058773928 C15_1_1_0_0_0 C 0.639083234719975 0.268050777490960 0.824180799429811 C14_1_1_0_0_0 C 0.618716225728919 0.283848691317386 0.948265614074734 H14_1_1_0_0_0 H 0.729234997700326 0.404543410997823 0.884866449254739 C22_1_1_0_0_0 C 0.544200830344426 0.866892533832978 0.860700823090309 H30_1_1_0_0_0 H 0.737151422975265 0.784198131569042 0.822979184603170 H29_1_1_0_0_0 H 0.748223118454032 0.829722596346702 0.904264905866111 H32_1_1_0_0_0 H 0.339635209642823 0.854899435441660 0.816210910564404 H31_1_1_0_0_0 H 0.478174136663005 0.794588961537029 0.769092602001058 C17_1_1_0_0_0 C 0.761448514205773 0.172039032998729 0.827461534427514 H18_1_1_0_0_0 H 0.650626643179910 0.323795253356302 0.780181151596542 H17_1_1_0_0_0 H 0.539675716711235 0.220506095104334 0.819176175407517 C16_1_1_0_0_0 C 0.494904578613760 0.196129118011396 0.954351358967259 H16_1_1_0_0_0 H 0.612502598609061 0.351858717589874 0.987610005708661 H15_1_1_0_0_0 H 0.716485508082744 0.230434239716997 0.955819666485721 H33_1_1_0_0_0 H 0.568440346654997 0.957310198028284 0.839308915862373 H34_1_1_0_0_0 H 0.497108546384676 0.886305764863930 0.908156130427292 H22_1_1_0_0_0 H 0.861249722741128 0.218344299850351 0.832177355491362 H24_1_1_0_0_0 H 0.767390560166192 0.115233051056408 0.783857809743441 H23_1_1_0_0_0 H 0.751686893615404 0.108662863564825 0.868602955444450 H19_1_1_0_0_0 H 0.499505340627490 0.123295515843815 0.917679278457472 H21_1_1_0_0_0 H 0.394462855511304 0.246320625487245 0.949077571574524 H20_1_1_0_0_0 H 0.494756886915080 0.149888334151769 1.001505549612838 #END