############################################## # 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 9.499934493000879 _cell_length_b 10.797024659766940 _cell_length_c 20.724065749095484 _cell_angle_alpha 91.084587791056009 _cell_angle_beta 88.474417595089506 _cell_angle_gamma 87.754862301839694 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 0.988131341911364 0.390996326724919 0.139936945185418 C1_0_0_0_0_0 C 0.940036964815832 0.508007484646299 0.163556888599724 C3_0_0_0_0_0 C 0.963567531835250 0.353881279474147 0.076579121503701 H0_0_0_0_0_0 H 0.046931879165767 0.331182950230673 0.171714994042902 C2_0_0_0_0_0 C 0.865564555271685 0.588427732833139 0.122520096831946 N0_0_0_0_0_0 N 0.972127981995003 0.542932670543078 0.228117727158532 C4_0_0_0_0_0 C 0.887092335703831 0.432360458967175 0.036447641593575 H1_0_0_0_0_0 H 0.004431571335766 0.265000518855233 0.057863935127596 C5_0_0_0_0_0 C 0.837424756440188 0.548313407386032 0.059489088814725 S0_0_0_0_0_0 S 0.806535143423195 0.739768522802973 0.149431743881671 C6_0_0_0_0_0 C 0.873150033076077 0.576023045542629 0.275162194585468 H4_0_0_0_0_0 H 0.073236617388218 0.521171223673483 0.240691206001315 H2_0_0_0_0_0 H 0.870678373828634 0.404200372696796 0.986956526346850 H3_0_0_0_0_0 H 0.780646014398974 0.609995318381149 0.027826073175178 C7_0_0_0_0_0 C 0.886956261107954 0.838953356805135 0.091036650948752 C9_0_0_0_0_0 C 0.929683703069798 0.605922981296388 0.342810197064847 O0_0_0_0_0_0 O 0.744707177128648 0.580806372158181 0.263707526714091 C8_0_0_0_0_0 C 0.840681685989707 0.974608252736664 0.104203493822722 O1_0_0_0_0_0 O 0.969785050162216 0.804092579951385 0.047726333051682 C12_0_0_0_0_0 C 0.993345342795296 0.484431470573702 0.372704050133860 C18_0_0_0_0_0 C 0.049472118911705 0.701339348147195 0.338145029083117 C19_0_0_0_0_0 C 0.808680222350331 0.663495051507068 0.387152967089830 C10_0_0_0_0_0 C 0.962451498236802 0.042192965484521 0.135724184163210 C11_0_0_0_0_0 C 0.794763799704111 0.037185611595035 0.041530705738427 H5_0_0_0_0_0 H 0.750633149879522 0.976230537843225 0.138483025407338 C13_0_0_0_0_0 C 0.893878401263705 0.378718377246566 0.390524469539382 H12_0_0_0_0_0 H 0.043338157219153 0.514632056687991 0.417017373094677 H13_0_0_0_0_0 H 0.080331761900017 0.447581355130402 0.341440036773254 C21_0_0_0_0_0 C -0.003355202264417 0.830514612626331 0.316605745636272 H25_0_0_0_0_0 H 0.136179051740930 0.665428181705596 0.306414054507786 H26_0_0_0_0_0 H 0.094026805315458 0.709517482490364 0.386275492472461 C20_0_0_0_0_0 C 0.756300327790343 0.794340042612226 0.367827275673088 H27_0_0_0_0_0 H 0.849033020570903 0.668117116069942 0.436203705099230 H28_0_0_0_0_0 H 0.719947335575776 0.602354552759603 0.388515091281359 H6_0_0_0_0_0 H 0.054060197248378 0.042805992988781 0.102702047274174 H7_0_0_0_0_0 H 0.994463242803949 0.998201597741609 0.180319714052036 H8_0_0_0_0_0 H 0.928399418995826 0.137932790621039 0.147057072600608 H9_0_0_0_0_0 H 0.707223404302022 0.990163248641323 0.019823716620776 H10_0_0_0_0_0 H 0.882087941379349 0.038501877818589 0.006277247301406 H11_0_0_0_0_0 H 0.760777183516984 0.133419137810451 0.052399042015153 C14_0_0_0_0_0 C 0.964412699362750 0.300971201441405 0.444017469427973 C15_0_0_0_0_0 C 0.847998084302911 0.298317361287198 0.332379098285126 H14_0_0_0_0_0 H 0.796662757052877 0.421005335011609 0.412212734397763 C22_0_0_0_0_0 C 0.877210759168280 0.884572484791135 0.361694614336476 H31_0_0_0_0_0 H 0.959119827226654 0.824112486720755 0.267128907381746 H32_0_0_0_0_0 H 0.084687474483190 0.893055827298888 0.315433415854165 H29_0_0_0_0_0 H 0.677085275882453 0.829753698782807 0.403733838967491 H30_0_0_0_0_0 H 0.703468077361694 0.788112680548589 0.321627951365842 C16_0_0_0_0_0 C 0.882698655165684 0.189447950512292 0.467115838605966 H15_0_0_0_0_0 H 0.978728722849642 0.363790028000754 0.485315771412286 H16_0_0_0_0_0 H 0.070802696103217 0.269660006149201 0.427461174837261 C17_0_0_0_0_0 C 0.966390665013405 0.218779878687566 0.297928509601591 H17_0_0_0_0_0 H 0.796838573819968 0.358107670539963 0.297229898666868 H18_0_0_0_0_0 H 0.765466954684573 0.237748662082611 0.349582279199008 H33_0_0_0_0_0 H 0.837604354616363 0.973966938718642 0.343862031274717 H34_0_0_0_0_0 H 0.919378406563980 0.903036199369915 0.409588529240898 H19_0_0_0_0_0 H 0.878265310653909 0.117414024762288 0.429619722824684 H20_0_0_0_0_0 H 0.774189730579505 0.216168302489105 0.481559032619666 H21_0_0_0_0_0 H 0.933358848404516 0.147248132774419 0.508581499030716 H22_0_0_0_0_0 H 0.050389236741102 0.275140952703816 0.278763339839030 H23_0_0_0_0_0 H 0.924257854740330 0.166544728094581 0.257632362082383 H24_0_0_0_0_0 H 0.015085303087148 0.151611095039134 0.330250309651511 C0_0_1_0_0_0 C 0.017174416384171 0.607394215963520 0.855905894588052 C1_0_1_0_0_0 C 0.061688521714021 0.488935858334869 0.833208484239115 C3_0_1_0_0_0 C 0.044742028216551 0.646184075435576 0.918662971420494 H0_0_1_0_0_0 H 0.957509727217100 0.666646822748048 0.824167319411037 C2_0_1_0_0_0 C 0.138176141027722 0.409572563237629 0.873970766099912 N0_0_1_0_0_0 N 0.023393174594643 0.450356851037992 0.769995781295731 C4_0_1_0_0_0 C 0.119848735390179 0.567418344202901 0.959139916858791 H1_0_1_0_0_0 H 0.006270094222892 0.736222628873152 0.936705403182151 C5_0_1_0_0_0 C 0.167899787256620 0.450572246629279 0.936651211712183 S0_0_1_0_0_0 S 0.199726200590775 0.259504112496708 0.846173790129908 C6_0_1_0_0_0 C 0.118735137242446 0.427561514251118 0.720059434851485 H4_0_1_0_0_0 H 0.920061036144300 0.468888293485631 0.759938853199629 H2_0_1_0_0_0 H 0.136933275725643 0.596279516178171 0.008446071660549 H3_0_1_0_0_0 H 0.224974898975961 0.389214913754281 0.968403585505550 C7_0_1_0_0_0 C 0.118262389458492 0.156700356349227 0.902673446199948 C9_0_1_0_0_0 C 0.056487253743631 0.393258154238683 0.654031273378255 O0_0_1_0_0_0 O 0.247842661209177 0.435120971105488 0.727651172486749 C8_0_1_0_0_0 C 0.167606735324649 0.022004808573150 0.888286075989594 O1_0_1_0_0_0 O 0.033723753271105 0.189334734284206 0.945683241960655 C12_0_1_0_0_0 C 0.980345767248671 0.510768978064923 0.625773200703004 C19_0_1_0_0_0 C 0.176685740272978 0.343487756637026 0.606911647299098 C18_0_1_0_0_0 C 0.945219098132599 0.290921903493455 0.661072973175063 C11_0_1_0_0_0 C 0.205845780057271 0.955977708519837 0.951113606082931 C10_0_1_0_0_0 C 0.052333394232499 0.954986949161645 0.851332711963633 H5_0_1_0_0_0 H 0.262149933918989 0.024037319011378 0.856851062498129 C13_0_1_0_0_0 C 0.068467914579131 0.627020539181657 0.614220647011000 H13_0_1_0_0_0 H 0.888155640310341 0.536969380739198 0.656470587397644 H12_0_1_0_0_0 H 0.937889965401341 0.479841213746405 0.579826235235281 C20_0_1_0_0_0 C 0.240142905427823 0.215142685984391 0.624176575060506 H28_0_1_0_0_0 H 0.260522160184207 0.409643467498537 0.604075708188368 H27_0_1_0_0_0 H 0.131598816736398 0.337056348915072 0.558890770915198 C21_0_1_0_0_0 C 1.010048542636655 0.164326198194098 0.680340077004449 H26_0_1_0_0_0 H 0.895564803297730 0.281128769414901 0.614135543048551 H25_0_1_0_0_0 H 0.860247091068282 0.321369676561582 0.695112234636689 H9_0_1_0_0_0 H 0.114238537917633 0.951346688378258 0.983745405632459 H11_0_1_0_0_0 H 0.288906675499069 0.003199677127575 0.976219198047288 H10_0_1_0_0_0 H 0.243442743315588 0.860848363410905 0.939791883225332 H6_0_1_0_0_0 H 0.026316971554599 0.001982966711239 0.806701362786752 H8_0_1_0_0_0 H 0.956191627509295 0.950751557368724 0.881218086386582 H7_0_1_0_0_0 H 0.089449460123999 0.860287832634486 0.838991908070177 C15_0_1_0_0_0 C 0.066308904574918 0.717273381969505 0.673968962079694 C14_0_1_0_0_0 C 0.015571399943550 0.691308675912417 0.552547266638309 H14_0_1_0_0_0 H 0.178671416023228 0.596494035963606 0.604642400389710 C22_0_1_0_0_0 C 0.126925181371897 0.118134536175511 0.631828602012573 H30_0_1_0_0_0 H 0.296561661341098 0.223124042373738 0.669341301248642 H29_0_1_0_0_0 H 0.318119127638573 0.185109143750446 0.586590486596807 H32_0_1_0_0_0 H 0.927297449470520 0.096719687330551 0.683688594479598 H31_0_1_0_0_0 H 0.053684705795896 0.172412656650083 0.728621071788122 C17_0_1_0_0_0 C 0.210146622204968 0.772143142284435 0.687019575095038 H18_0_1_0_0_0 H 0.031436262005922 0.669180053912022 0.717047026843005 H17_0_1_0_0_0 H 0.986249672795185 0.791811778862228 0.667537269723273 C16_0_1_0_0_0 C 0.086442389917491 0.811743893625519 0.534655800718024 H16_0_1_0_0_0 H 0.901578824420940 0.710399531506429 0.558597656790659 H15_0_1_0_0_0 H 0.029831408318607 0.624574992126107 0.512083888653542 H33_0_1_0_0_0 H 0.174695660830751 0.030055467641230 0.647334261125083 H34_0_1_0_0_0 H 0.080477612409061 0.099753042958195 0.584810411156950 H22_0_1_0_0_0 H 0.202335671595764 0.839781205671005 0.727066379903466 H24_0_1_0_0_0 H 0.252942658114826 0.818186011362861 0.644758654537714 H23_0_1_0_0_0 H 0.286934791123743 0.698997853333196 0.699652089638634 H19_0_1_0_0_0 H 0.063879366569211 0.885072892043545 0.570919519180710 H21_0_1_0_0_0 H 0.047395619811721 0.845883696556847 0.488838441208468 H20_0_1_0_0_0 H 0.200925678567622 0.798707123796857 0.529652229725450 C0_1_0_0_0_0 C 0.443212962657177 0.625198245844240 0.362390697735577 C1_1_0_0_0_0 C 0.425511635983384 0.504985287367945 0.338284310247458 C3_1_0_0_0_0 C 0.406712316070415 0.657028569703339 0.426344005311159 H0_1_0_0_0_0 H 0.489291275191178 0.691713743130929 0.330464614660288 C2_1_0_0_0_0 C 0.368390385054839 0.415757726488878 0.379293034618872 N0_1_0_0_0_0 N 0.472559395699141 0.475312362216987 0.273584346924680 C4_1_0_0_0_0 C 0.348997955493848 0.568954633677710 0.466747001280111 H1_1_0_0_0_0 H 0.425207985836996 0.748793561508952 0.445362588191343 C5_1_0_0_0_0 C 0.328844680846323 0.449507355218306 0.443156368580033 S0_1_0_0_0_0 S 0.341138487626767 0.263229454058999 0.349238357350841 C6_1_0_0_0_0 C 0.385753466619146 0.442842589085472 0.225074321375925 H4_1_0_0_0_0 H 0.573002087450805 0.499979421298364 0.262472149959470 H2_1_0_0_0_0 H 0.323145212261309 0.592991095480504 0.516720967875882 H3_1_0_0_0_0 H 0.285161768640809 0.380918808920765 0.474503907435240 C7_1_0_0_0_0 C 0.437454027271079 0.163742180463344 0.404021102422731 C9_1_0_0_0_0 C 0.457427000479058 0.416354212806647 0.157896298644208 O0_1_0_0_0_0 O 0.255822233835561 0.437059179218454 0.234507689896283 C8_1_0_0_0_0 C 0.411897731755992 0.025486457472250 0.392108586717911 O1_1_0_0_0_0 O 0.510392515126048 0.201619921602677 0.447271103274491 C12_1_0_0_0_0 C 0.487777308486147 0.543386544847598 0.125749915758366 C18_1_0_0_0_0 C 0.599826425312679 0.340332558973581 0.163135559134323 C19_1_0_0_0_0 C 0.359459501419145 0.339174925982258 0.115342291137165 C10_1_0_0_0_0 C 0.268516871459546 0.994233849941716 0.423853612571002 C11_1_0_0_0_0 C 0.422381706597355 0.984400633927403 0.320269575119037 H5_1_0_0_0_0 H 0.495805544947399 0.977262431167830 0.418235733818057 C13_1_0_0_0_0 C 0.362758042661639 0.639970611508101 0.120221080041501 H12_1_0_0_0_0 H 0.531847690197688 0.519781638350926 0.077440649963935 H13_1_0_0_0_0 H 0.572721269300333 0.585838561602545 0.151748394011015 C21_1_0_0_0_0 C 0.580524462660314 0.210158860992398 0.190582151019096 H25_1_0_0_0_0 H 0.674789409195271 0.391166896143530 0.191464246501636 H26_1_0_0_0_0 H 0.647469645824827 0.331644516946503 0.114361284056476 C20_1_0_0_0_0 C 0.337535776065087 0.207338663197624 0.140631243165984 H27_1_0_0_0_0 H 0.408765753467989 0.332254356469928 0.066870709762417 H28_1_0_0_0_0 H 0.257784876033738 0.388128876702343 0.110619514624685 H6_1_0_0_0_0 H 0.265080873584731 0.017112499460946 0.475510612452953 H7_1_0_0_0_0 H 0.252515026883819 0.894977960233968 0.418148402550148 H8_1_0_0_0_0 H 0.181051340903410 0.044347194969561 0.401317214528492 H9_1_0_0_0_0 H 0.524597380709466 0.005024100243923 0.298350969101237 H10_1_0_0_0_0 H 0.340141064534474 0.029581865318530 0.292009520069298 H11_1_0_0_0_0 H 0.409197606702322 0.884523863850677 0.316113848945756 C14_1_0_0_0_0 C 0.371756864881987 0.710516445053150 0.055524134955382 C15_1_0_0_0_0 C 0.351736247480335 0.729729413404538 0.179747295201821 H14_1_0_0_0_0 H 0.264112946136498 0.590180010901840 0.119334398903428 C22_1_0_0_0_0 C 0.478592330458817 0.134815178610144 0.150099900092520 H31_1_0_0_0_0 H 0.540290832295113 0.219056301945929 0.240557723367877 H32_1_0_0_0_0 H 0.683501112334507 0.161076657480824 0.192479047975076 H29_1_0_0_0_0 H 0.272987574734435 0.156590258176204 0.106761370789462 H30_1_0_0_0_0 H 0.277784897840932 0.214093629526538 0.186613108581517 C16_1_0_0_0_0 C 0.492353534593520 0.800924379493339 0.049280412559037 H15_1_0_0_0_0 H 0.271309215279221 0.760991304188965 0.048438151140875 H16_1_0_0_0_0 H 0.382313945327249 0.641677236777225 0.015882352698662 C17_1_0_0_0_0 C 0.229612121975582 0.826859704566669 0.177468768391489 H17_1_0_0_0_0 H 0.451948084720603 0.775925930926118 0.184642966015231 H18_1_0_0_0_0 H 0.338729431276871 0.675819671447662 0.223507732191242 H33_1_0_0_0_0 H 0.459272912087329 0.045860876077438 0.172802525526446 H34_1_0_0_0_0 H 0.528270736806409 0.112730266069880 0.102690415443727 H19_1_0_0_0_0 H 0.484387162560421 0.874556609510809 0.086324246649412 H20_1_0_0_0_0 H 0.491028553222918 0.845448136207206 0.002382109223686 H21_1_0_0_0_0 H 0.595260145429080 0.753672573282429 0.053666493763240 H22_1_0_0_0_0 H 0.242413846170127 0.890198804221656 0.137399644359062 H23_1_0_0_0_0 H 0.221849479115426 0.883092578512880 0.221897833277708 H24_1_0_0_0_0 H 0.129002644688177 0.782327559219284 0.171842350850331 C0_1_1_0_0_0 C 0.546194256470372 0.380560832484983 0.641935634463179 C1_1_1_0_0_0 C 0.564506909285438 0.500988159359620 0.665373393822334 C3_1_1_0_0_0 C 0.573756427417975 0.349487384564531 0.577151107514663 H0_1_1_0_0_0 H 0.505913299041218 0.313397468532417 0.675075402165735 C2_1_1_0_0_0 C 0.614346490996597 0.591127499438976 0.622919343229793 N0_1_1_0_0_0 N 0.524137238126248 0.529830450262002 0.731138304233815 C4_1_1_0_0_0 C 0.622245675037939 0.438909347021193 0.535071945682903 H1_1_1_0_0_0 H 0.554996100518685 0.257388016333731 0.558754708838095 C5_1_1_0_0_0 C 0.643948550860721 0.558502942730715 0.557927635701058 S0_1_1_0_0_0 S 0.646110928031620 0.742753486654847 0.652749939879091 C6_1_1_0_0_0 C 0.616155903339108 0.557158175856415 0.778332738700036 H4_1_1_0_0_0 H 0.422820522156352 0.509420069559967 0.743183313416144 H2_1_1_0_0_0 H 0.639779619487970 0.415436551425741 0.484436362306202 H3_1_1_0_0_0 H 0.680920596779978 0.627812298736218 0.525176393296954 C7_1_1_0_0_0 C 0.544865892443386 0.843709877515505 0.600408576685410 C9_1_1_0_0_0 C 0.551061284107003 0.581343171688103 0.847004352245407 O0_1_1_0_0_0 O 0.745489640348916 0.560204551815162 0.766551063609686 C8_1_1_0_0_0 C 0.566388398953578 0.981754624443911 0.614796475314416 O1_1_1_0_0_0 O 0.471103802626902 0.806962935938732 0.557184912954475 C12_1_1_0_0_0 C 0.517205297193419 0.453502249479407 0.877213447346940 C19_1_1_0_0_0 C 0.655457399850472 0.651212991940939 0.889715773179945 C18_1_1_0_0_0 C 0.412577885396887 0.663500509749549 0.844953348566119 C11_1_1_0_0_0 C 0.546248391399680 0.018342171725507 0.687004440010235 C10_1_1_0_0_0 C 0.711994369486061 0.017083844576226 0.587036352356286 H5_1_1_0_0_0 H 0.484473360035315 0.029892647222509 0.587467999561833 C13_1_1_0_0_0 C 0.640182512643009 0.354489699987204 0.881205292425023 H13_1_1_0_0_0 H 0.430949591265276 0.414144447593636 0.850789511484332 H12_1_1_0_0_0 H 0.474023110175566 0.475237959658252 0.925875304789974 C20_1_1_0_0_0 C 0.683559110570935 0.783748784652820 0.867122585455235 H28_1_1_0_0_0 H 0.754913608204074 0.597942207763628 0.892367083564887 H27_1_1_0_0_0 H 0.608794963365492 0.656244403051162 0.938743254232738 C21_1_1_0_0_0 C 0.439188870825087 0.793674272091152 0.819177732304538 H26_1_1_0_0_0 H 0.368344586553757 0.671361426412855 0.894341560784581 H25_1_1_0_0_0 H 0.332497938965530 0.618466648301551 0.816820646050246 H9_1_1_0_0_0 H 0.443056485086163 0.992812618939653 0.705947988948936 H11_1_1_0_0_0 H 0.554355013575633 0.118481586871886 0.693147550488284 H10_1_1_0_0_0 H 0.626919302481451 0.974127248833242 0.716490476173319 H6_1_1_0_0_0 H 0.721325418976561 0.996852782458892 0.535176889605011 H8_1_1_0_0_0 H 0.797836328356475 0.966883976069369 0.610727751054394 H7_1_1_0_0_0 H 0.725451645319550 0.116358689127117 0.594538724415451 C15_1_1_0_0_0 C 0.648409023368409 0.266748506684633 0.820886990812626 C14_1_1_0_0_0 C 0.631451644407247 0.282433846399307 0.945403868496126 H14_1_1_0_0_0 H 0.739958471074369 0.402533354591190 0.881952629742279 C22_1_1_0_0_0 C 0.546176325343485 0.862524951154511 0.859701930865512 H30_1_1_0_0_0 H 0.741726784395349 0.778190760207320 0.820727759590396 H29_1_1_0_0_0 H 0.751625182948743 0.828760179496173 0.901680001998057 H32_1_1_0_0_0 H 0.339394303871955 0.847360857306017 0.818282238379979 H31_1_1_0_0_0 H 0.477705252925770 0.785504770007812 0.768995229227079 C17_1_1_0_0_0 C 0.773407869755290 0.171987655131603 0.820140997394757 H18_1_1_0_0_0 H 0.656270812718853 0.322483773994457 0.777499468336843 H17_1_1_0_0_0 H 0.549092932242399 0.218701017317016 0.817273359076168 C16_1_1_0_0_0 C 0.507674844572582 0.195396795548264 0.952258430041851 H16_1_1_0_0_0 H 0.625274549818694 0.350325994012723 0.985557446129827 H15_1_1_0_0_0 H 0.730614567414500 0.229224591897365 0.951059526875377 H33_1_1_0_0_0 H 0.569497880209082 0.951295729075230 0.837708962128390 H34_1_1_0_0_0 H 0.499010389521769 0.884860610073670 0.907556782144104 H22_1_1_0_0_0 H 0.873315063675490 0.218540355762137 0.823606098196422 H24_1_1_0_0_0 H 0.777946178457445 0.116374184139224 0.775450080627925 H23_1_1_0_0_0 H 0.766722620830012 0.108013097232865 0.860265839348859 H19_1_1_0_0_0 H 0.512464891101121 0.121934829248014 0.915140317888816 H21_1_1_0_0_0 H 0.406170853301946 0.245386239620602 0.948352447087116 H20_1_1_0_0_0 H 0.508269464897208 0.150601430878186 0.999136548978784 #END