diff --git "a/data/md17_ood_sim/md17_toluene_test.xyz" "b/data/md17_ood_sim/md17_toluene_test.xyz" new file mode 100644--- /dev/null +++ "b/data/md17_ood_sim/md17_toluene_test.xyz" @@ -0,0 +1,17000 @@ +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43408871 -0.12581342 0.12890790 +C 1.01675439 -0.00017064 0.04979533 +C 0.11635005 0.17121752 1.25466144 +C -1.31365085 0.26661912 1.08353198 +C -1.91268671 -0.09607773 -0.09293998 +C -1.04543316 -0.17186294 -1.23379302 +C 0.37240535 -0.03567617 -1.20068347 +H 2.90945816 0.88496667 -0.17213479 +H 2.76290274 -0.24100696 1.14701724 +H 2.82209253 -0.87673658 -0.59516603 +H 0.63933748 0.26880115 2.28030896 +H -1.85750985 0.30752215 1.98181248 +H -3.01129651 -0.06608251 -0.16399331 +H -1.37155867 -0.14767615 -2.35031724 +H 1.06482661 -0.22673392 -2.00146365 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49082565 0.10485779 -0.10322573 +C 0.93967992 -0.02723203 0.11669872 +C 0.24447238 -1.20026004 0.06571336 +C -1.13680160 -1.19313288 -0.09745306 +C -1.90025413 -0.03785626 -0.15037130 +C -1.19618881 1.19564629 0.00000950 +C 0.22568336 1.13669419 0.22419292 +H 3.22550058 -0.34192270 0.63913894 +H 2.70474720 -0.38027847 -1.06703544 +H 2.71603775 1.19523573 -0.28516614 +H 0.78782290 -2.19550347 0.15292820 +H -1.69856882 -2.14086604 -0.04924078 +H -2.92993665 -0.02483132 -0.31026396 +H -1.75603735 2.11348462 0.03734802 +H 0.91358608 2.02948236 0.22088912 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48243380 -0.33242172 0.18803985 +C 0.97772098 0.01900709 0.08199556 +C 0.26696086 -0.42623886 -1.10614395 +C -1.09690130 -0.16782857 -1.24300992 +C -1.90958631 0.03264791 -0.08898928 +C -1.19319904 0.48002043 1.05241358 +C 0.16098371 0.42725196 1.12428606 +H 3.02718711 0.23783337 -0.57720089 +H 2.81222177 0.14470495 1.18010998 +H 2.79386926 -1.37012362 -0.02721069 +H 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0.12268558 -0.10601113 +C -1.22860467 -0.82849491 -0.84628177 +C 0.21383943 -0.82931054 -0.77879673 +H 2.84071660 -1.15688396 -0.37712720 +H 2.93528485 0.55382693 -0.14094302 +H 2.53113008 -0.53057218 1.33014786 +H 0.92127061 1.58562636 1.38594782 +H -1.49313879 1.81518960 1.26769209 +H -3.01833773 0.07833078 -0.12695538 +H -1.57523859 -1.65956664 -1.40313101 +H 0.66329187 -1.80067861 -1.21641183 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44993758 -0.26074931 0.14236858 +C 0.93995154 -0.07573506 0.13694790 +C 0.33508745 1.13627040 -0.23257121 +C -1.02951801 1.24002147 -0.50030893 +C -1.84028113 0.16835627 -0.21627054 +C -1.28750241 -0.98180437 0.25096855 +C 0.09958682 -1.15709853 0.46702051 +H 2.84884715 -0.65174508 -0.93282443 +H 3.13624620 0.50339758 0.34177345 +H 2.67135978 -1.15099704 0.72679347 +H 1.08388615 1.92011452 -0.51370138 +H -1.43816411 2.10921168 -1.09260821 +H -2.95755935 0.45139533 -0.26587421 +H -1.93868184 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1.05078888 -1.38331318 -1.60363209 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45370674 -0.28097710 0.06734722 +C 0.91843992 -0.07528692 0.12502705 +C 0.20749994 0.92833221 0.81095612 +C -1.13336551 1.05640686 0.62369156 +C -1.81740725 0.19795725 -0.18205573 +C -1.13412273 -0.83509177 -0.81542635 +C 0.20439158 -0.91865003 -0.65072060 +H 2.92411017 0.70350134 0.28185982 +H 2.61117911 -0.98555183 0.92178690 +H 2.86820364 -0.88710600 -0.79944396 +H 0.74783295 1.66973281 1.49744046 +H -1.71293521 1.62282145 1.26405239 +H -2.91997981 0.31653717 -0.18153794 +H -1.66067386 -1.57263792 -1.48292804 +H 0.72736442 -1.73229182 -1.24813080 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39217067 -0.20101967 0.21452703 +C 0.96990448 -0.07937231 -0.00197667 +C 0.28864688 -0.64701539 -1.02953196 +C -1.13552547 -0.54594022 -1.07152450 +C -1.89207649 0.03633779 -0.03930287 +C -1.19556630 0.74925429 0.95640141 +C 0.23759750 0.68008989 0.94391972 +H 2.66102171 -1.22625673 0.48768905 +H 3.12983704 -0.05889869 -0.59299946 +H 2.73048663 0.50689876 1.00183260 +H 1.03717029 -1.06859207 -1.76428962 +H -1.55565310 -0.91243523 -2.03060746 +H -2.99960852 0.15454933 -0.00451009 +H -1.79039741 1.31344938 1.64111590 +H 0.77728927 1.38382077 1.59002531 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41312027 -0.32779816 0.17423904 +C 0.93475211 -0.00939388 0.00485337 +C 0.08619743 -0.88658404 0.83325815 +C -1.25642920 -0.87386811 0.67793190 +C -1.83034205 0.14117794 -0.15118867 +C -1.02340555 1.03428209 -0.81563169 +C 0.38209516 0.96866965 -0.75220907 +H 2.74586272 -1.14450264 -0.60918218 +H 2.95043826 0.62661666 0.01802217 +H 2.61461663 -0.76112425 1.17841864 +H 0.54227054 -1.60598850 1.50073862 +H -1.98462892 -1.54441631 1.22842288 +H -2.94862151 0.28381017 -0.21540898 +H -1.30782032 1.87764013 -1.39018154 +H 0.89141321 1.71523154 -1.36756957 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45812821 -0.26987922 0.14091831 +C 0.97743624 -0.09665108 0.21327145 +C 0.41927388 1.11339962 -0.29249340 +C -0.98303366 1.28826833 -0.36962950 +C -1.90724039 0.17183331 -0.21559897 +C -1.38053691 -1.02616668 0.21863440 +C 0.09757847 -1.13324916 0.32831419 +H 2.73433614 -1.31671393 0.19935058 +H 2.85144114 0.22360994 -0.83936441 +H 2.99818730 0.31312668 0.85333884 +H 1.18056309 1.82552183 -0.43114835 +H -1.50618279 2.23822999 -0.76035720 +H -2.97222257 0.23132123 -0.31458059 +H -1.99434066 -1.98277247 0.39223117 +H 0.50229251 -2.09780216 0.62220550 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44810963 -0.01990032 0.16786426 +C 0.98241454 -0.02043073 0.05496569 +C 0.15496294 -0.03470605 1.19139159 +C -1.24521208 0.19846496 1.10992944 +C -1.90037656 0.14426841 -0.13690560 +C -1.09131455 -0.12765247 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0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45852923 -0.25161120 0.11318396 +C 0.95311797 -0.07728863 0.11501129 +C 0.35592467 -0.16133693 -1.10727000 +C -1.02146375 -0.13302577 -1.26234210 +C -1.87756252 0.11565826 -0.15145101 +C -1.31188893 0.33843821 1.07034779 +C 0.10789790 0.21667923 1.20189905 +H 2.78338194 -1.26268435 0.04811934 +H 2.90998840 0.39178792 -0.70879114 +H 3.11757112 -0.00374156 1.05679631 +H 1.11298692 -0.22951508 -1.90330684 +H -1.51031363 -0.24550985 -2.23805881 +H -2.92873740 0.20977738 -0.29795152 +H -1.99723828 0.23960847 1.98623884 +H 0.50961769 0.33529758 2.30338383 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43984604 -0.24822256 0.31218141 +C 0.94943917 -0.12102630 -0.04847499 +C 0.15162164 -1.25889671 -0.07405728 +C -1.17700684 -1.03020632 -0.20825455 +C -1.89262640 0.12317464 0.01764278 +C -1.09292984 1.36932099 0.02168951 +C 0.31586739 1.21177411 -0.11126102 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0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41188598 -0.20547555 0.17718495 +C 0.89492232 -0.12863608 0.09662676 +C 0.35921851 0.88460189 0.77418005 +C -1.02380455 1.14677155 0.49601197 +C -1.81908059 0.26198366 -0.18473800 +C -1.26783681 -0.98603535 -0.66670954 +C 0.11573043 -0.95845068 -0.74629766 +H 2.96359468 -1.13495648 -0.29105753 +H 2.81119633 0.68916291 -0.39917150 +H 2.70640445 -0.00451566 1.22740138 +H 0.88017124 1.48122728 1.47724724 +H -1.47338796 1.94705391 1.04564452 +H -2.85016394 0.31445777 -0.01564996 +H -1.75638843 -1.87258875 -1.01084971 +H 0.63860559 -1.59452462 -1.39246869 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41766143 -0.03326350 0.19412509 +C 0.91106218 -0.15086456 0.04850544 +C 0.39301881 0.74084872 -0.92582607 +C -1.01174843 0.93234813 -0.98474503 +C -1.80772460 0.18189634 -0.11289457 +C -1.27713227 -0.78673261 0.88202351 +C 0.09602459 -0.92130560 0.86389059 +H 2.85362411 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44933295 -0.22197799 0.15062007 +C 0.95035177 -0.00958602 0.07469024 +C 0.14959551 -0.86609513 0.85403967 +C -1.20449483 -0.78290397 0.80639428 +C -1.79688036 0.06661183 -0.12809220 +C -1.11474299 0.93354851 -0.94612074 +C 0.23694207 0.93383813 -0.81569165 +H 3.05862355 0.73904246 0.19314770 +H 2.70802236 -0.88243651 0.92942643 +H 2.77986336 -0.80117494 -0.76926148 +H 0.53931195 -1.51622796 1.67536080 +H -1.75175381 -1.40409911 1.50712287 +H -2.89407539 0.13023821 -0.23840433 +H -1.49988329 1.61405468 -1.69012344 +H 0.99101967 1.48505449 -1.55698562 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44369006 -0.16721049 0.23803338 +C 0.91341722 -0.10112220 0.16011454 +C 0.14855763 -1.22626996 -0.29118514 +C -1.20661426 -1.02101612 -0.50237769 +C -1.85906339 0.14338624 -0.11954362 +C -1.08141935 1.20687103 0.26069921 +C 0.30949727 1.19751561 0.32849723 +H 2.76605272 -1.26292050 0.33425274 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.55657816 -0.06300983 0.21978799 +C 1.00522518 -0.05912647 0.01603771 +C 0.29695731 0.35842162 -1.12193000 +C -1.15346074 0.37589222 -1.26448905 +C -1.91468167 0.12497240 -0.10993054 +C -1.23784959 -0.35343027 1.08212876 +C 0.13751832 -0.40059289 1.12523186 +H 3.18178844 0.24877553 -0.59549606 +H 2.87887716 0.43062848 1.11350846 +H 2.75001812 -1.16603339 0.37867886 +H 0.88568807 0.79463971 -1.94992948 +H -1.57852578 0.82172215 -2.20169759 +H -3.01910877 0.35687640 -0.11864070 +H -1.85871422 -0.41576490 1.97176099 +H 0.45060536 -0.86858934 2.03602052 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.37960434 -0.35047162 0.04318981 +C 0.93264717 -0.12001360 0.09834939 +C 0.26048091 0.44123244 1.22616148 +C -1.18387187 0.48816395 1.12448764 +C -1.82272673 0.20390052 -0.12856145 +C -1.09691191 -0.16920717 -1.29746675 +C 0.21989278 -0.47001675 -1.07561386 +H 2.85171580 -0.70501846 -0.93488991 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39959168 -0.20446265 0.17818198 +C 0.95256054 -0.11224089 0.04484869 +C 0.07215574 -0.13253760 1.30137241 +C -1.30176032 -0.04967820 1.09411478 +C -1.82766390 0.03199692 -0.23516294 +C -1.02091682 0.20004469 -1.29228616 +C 0.41128570 0.21423568 -1.15379047 +H 2.61178422 -0.23837602 1.31005049 +H 2.67100668 -1.23522890 -0.22230662 +H 2.95415545 0.53529245 -0.39609024 +H 0.75975168 -0.13750485 2.22165847 +H -1.89796019 0.12085715 2.03946090 +H -2.92356706 0.33257687 -0.28919172 +H -1.48810935 0.52514642 -2.16426134 +H 1.06355584 0.72571570 -1.75121307 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48347616 -0.26701254 0.23976775 +C 0.92524391 -0.03947263 0.04559300 +C 0.33738312 0.61376071 -1.00469589 +C -1.04557681 0.76053607 -1.08266890 +C -1.85802841 0.23107529 -0.09116061 +C -1.29178858 -0.56529522 0.89414555 +C 0.15192679 -0.66390043 1.00295436 +H 2.50490427 -1.25289094 -0.10960971 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42658567 -0.20479418 0.10345641 +C 0.91618627 -0.09377600 0.14560242 +C 0.32283258 1.12151051 0.23788114 +C -1.07845247 1.25940299 0.23870684 +C -1.84251499 0.17041548 -0.17944352 +C -1.20509171 -1.05902064 -0.38266954 +C 0.15458845 -1.18283629 -0.12456738 +H 2.81357741 -1.19914663 0.40562946 +H 2.70461106 -0.06956822 -1.00282788 +H 2.85267019 0.61494136 0.64134222 +H 0.92122203 2.00850105 0.45697871 +H -1.53255165 2.31356883 0.30451426 +H -3.01487613 0.22680484 -0.29760739 +H -1.79825962 -1.96724749 -0.56742513 +H 0.69839633 -2.05657101 -0.40422246 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.38746166 -0.14604038 0.04207878 +C 0.91612226 0.12112913 0.04196512 +C 0.21842201 0.55754364 1.10142159 +C -1.15753162 0.43409258 1.12745965 +C -1.77289188 -0.24575108 0.04941658 +C -1.14620173 -0.39396366 -1.18603575 +C 0.25722241 -0.27277854 -1.16895032 +H 2.70169783 -0.36627957 -1.00555634 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.53585815 -0.21177623 0.05847024 +C 0.95186895 -0.16889693 0.09018666 +C 0.28652629 -0.37649113 -1.15716493 +C -1.11069751 -0.12436939 -1.26981652 +C -1.92690480 0.13711102 -0.01618959 +C -1.24485075 0.34602547 1.11686683 +C 0.19841824 0.39937660 1.18028212 +H 2.93225050 -1.10828006 -0.47374624 +H 2.88824511 0.68587041 -0.49215758 +H 2.87879825 -0.20920447 1.09374523 +H 0.83855474 -0.81511033 -2.00336432 +H -1.64980495 -0.18369028 -2.20454478 +H -2.98800683 0.33803931 -0.14528140 +H -1.73040104 0.72700262 2.05430961 +H 0.52180862 0.55489373 2.14035058 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40326214 -0.24130356 0.13518424 +C 0.93357038 -0.21664533 0.04824034 +C 0.40991232 0.48558402 -1.06122112 +C -0.91588897 0.72609699 -1.10816205 +C -1.84265697 0.24969818 -0.10809069 +C -1.36136961 -0.38069364 0.99124193 +C 0.07435607 -0.56789368 1.11108947 +H 2.75877213 -0.94232196 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41422248 -0.22407517 0.13625538 +C 0.89270091 -0.24941996 0.06160013 +C 0.24249080 0.40932900 1.13284445 +C -1.10922730 0.81313461 1.04805803 +C -1.80620396 0.26409411 -0.10280627 +C -1.19493747 -0.46224573 -1.16878080 +C 0.26847920 -0.56957173 -1.11046398 +H 2.58754706 -0.46262690 1.21105826 +H 2.89328623 -1.05633307 -0.53158206 +H 2.84817553 0.73874754 -0.23533358 +H 0.94287229 0.54659593 1.99752808 +H -1.72147393 1.43714273 1.88351154 +H -2.83878231 0.65394890 -0.33567730 +H -1.86380005 -0.69540417 -1.91064143 +H 0.63739920 -0.93739456 -2.03891444 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47334504 -0.28076282 0.24818140 +C 1.01990783 -0.05943762 0.05835128 +C 0.32664347 1.14596701 0.43490556 +C -1.11194634 1.27401865 0.35346267 +C -1.90532827 0.12569302 -0.08103372 +C -1.20887220 -1.02415192 -0.55956876 +C 0.12646820 -1.13697219 -0.48240489 +H 2.97835207 -0.47963512 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2.69251871 -1.22400022 -0.35554624 +H 0.73159957 -1.46289468 -1.51830065 +H -1.59046578 -1.14355659 -1.78412044 +H -2.91631126 0.50849158 -0.20174383 +H -1.72654605 1.63298619 1.27335632 +H 0.82428557 1.48905444 1.55463755 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40503788 -0.00261984 0.07388840 +C 0.93403101 0.04146979 -0.08331886 +C 0.23433191 0.97189474 0.73682863 +C -1.16401720 0.84440953 0.92069405 +C -1.77990341 -0.05314787 0.03284538 +C -1.14360094 -0.84113842 -0.90887100 +C 0.21272840 -0.86447543 -0.82486463 +H 2.92895532 0.37556508 -0.87757432 +H 2.86303210 0.28388691 1.08835137 +H 2.46653843 -1.07779467 0.11292824 +H 0.78505611 1.59551466 1.44887567 +H -1.64469802 1.36127090 1.69435406 +H -2.92345166 -0.27959538 -0.02074062 +H -1.62605989 -1.72992313 -1.38799775 +H 0.74210566 -1.67635369 -1.42834282 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.55893755 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0.35342309 0.69797623 -0.94109464 +C -0.99275506 0.98749709 -0.97273660 +C -1.90259445 0.29759368 -0.11734222 +C -1.35806715 -0.62973017 0.82585466 +C 0.08196758 -0.82456160 0.92765331 +H 3.01223850 -0.78565162 -0.65657502 +H 2.83687401 0.71297139 0.31450322 +H 2.67935085 -0.79586297 1.15949297 +H 0.84220624 1.15451205 -1.72322321 +H -1.40101862 1.69572997 -1.64861560 +H -2.92981195 0.59079921 -0.11417820 +H -1.85484612 -1.22840393 1.58681965 +H 0.59764129 -1.43724191 1.65132821 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46862531 -0.14831208 0.06276011 +C 0.92422354 -0.04568513 0.06558146 +C 0.25504839 -0.21736491 -1.17045546 +C -1.17109871 -0.04153393 -1.27260625 +C -1.78389120 0.39687803 -0.14267130 +C -1.16482830 0.08599157 1.15091050 +C 0.15029322 -0.00492577 1.29467773 +H 2.71909833 -0.72303039 0.99101323 +H 2.87915945 -0.63578349 -0.80639446 +H 3.02242470 0.78199124 0.14763612 +H 0.81034416 -0.28123477 -2.08222103 +H 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0.13115767 +H -1.47355866 0.95544147 -2.01390386 +H 0.81492430 0.40829408 -2.13299084 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40893841 -0.09554588 0.18883891 +C 0.95774198 -0.13373618 0.13152574 +C 0.12350343 -1.07783866 -0.70152688 +C -1.19879115 -0.92988777 -0.77640939 +C -1.80827272 0.25122666 -0.25190020 +C -1.08356035 1.10704768 0.58463895 +C 0.30513254 0.89278370 0.80535233 +H 2.77613091 0.11136538 -0.88466859 +H 2.94079518 0.53328103 0.87643439 +H 2.84290671 -1.05546474 0.44294176 +H 0.59994847 -1.98517799 -1.23415327 +H -1.81041741 -1.73637927 -1.08590591 +H -2.90434051 0.47920275 -0.41799593 +H -1.71235502 1.82962537 1.13523722 +H 0.78630596 1.65732443 1.40095055 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.36292481 -0.17527032 0.11593919 +C 0.92553675 -0.07229993 0.09830863 +C 0.33951312 1.19554615 0.15596084 +C -1.02378547 1.27202880 -0.01883480 +C 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0.42852464 -2.08804083 0.93892580 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40320230 -0.25001013 0.33794245 +C 0.93086648 -0.07872429 0.04680107 +C 0.21424118 -0.63318920 -1.00727558 +C -1.15451121 -0.60897928 -1.10206568 +C -1.83902025 0.04876287 -0.12652060 +C -1.11855698 0.82084650 0.88395822 +C 0.26402417 0.73195934 0.92396474 +H 2.74911666 -1.23629797 -0.00169055 +H 2.85336971 0.52290171 -0.22502439 +H 2.75042653 -0.04154379 1.34044552 +H 0.74478680 -1.10996699 -1.89859605 +H -1.64227378 -1.11356473 -1.90758669 +H -2.92355275 0.15913466 -0.14094795 +H -1.75479412 1.34860194 1.49101722 +H 0.79487914 1.10651052 1.85781121 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41696095 -0.34744251 0.08947442 +C 0.92537463 -0.08483737 0.07223957 +C 0.10371507 -0.48019698 1.14515460 +C -1.26663542 -0.29321209 1.06435323 +C -1.84705186 0.21275641 -0.07018095 +C -1.00622809 0.61124980 -1.21639645 +C 0.35626572 0.43215474 -1.09600270 +H 2.60951710 -1.38011467 -0.28426749 +H 2.89838457 0.44765019 -0.58252013 +H 2.88547611 -0.22379681 1.16755402 +H 0.50793880 -0.73072475 2.12532854 +H -1.84952796 -0.49053106 1.99733937 +H -2.83037138 0.26579174 -0.20179076 +H -1.49391282 0.90162617 -2.10209298 +H 1.05709481 0.60986203 -1.98349702 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.51492786 -0.18865915 0.18772864 +C 0.97954923 0.01446380 -0.00995137 +C 0.25546449 -0.91638416 -0.72497916 +C -1.18574822 -0.87664068 -0.82121247 +C -1.90028811 0.05691355 -0.07506736 +C -1.19797575 0.95674282 0.72163445 +C 0.21163166 0.99731296 0.72821635 +H 2.73039770 -0.89302135 1.07958019 +H 3.10378242 -0.82902175 -0.61093688 +H 3.11248040 0.69792515 0.17487293 +H 0.78627467 -1.64044368 -1.32808042 +H -1.87206733 -1.60246658 -1.39679575 +H -3.00269580 0.10512062 -0.16494498 +H -1.75191331 1.76537263 1.07020843 +H 0.73600972 1.87640822 1.10091138 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40723705 -0.21511914 0.09387636 +C 0.88449162 -0.13344365 0.22940736 +C 0.31204674 1.13658130 0.50745785 +C -1.04236925 1.28653514 0.24227706 +C -1.79190302 0.22605488 -0.17736183 +C -1.22658288 -1.02439249 -0.54416573 +C 0.13974392 -1.23051035 -0.33237478 +H 2.65223145 -0.32233331 -0.98792803 +H 2.99696064 0.61984444 0.46650100 +H 2.71488023 -1.19499648 0.55219829 +H 0.86405623 1.89107299 0.98977667 +H -1.58577251 2.10542393 0.60616183 +H -2.84023190 0.25496519 -0.23815550 +H -1.85848987 -1.81100917 -0.86066747 +H 0.83782667 -2.08640885 -0.75496966 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43319297 -0.21143354 0.26360998 +C 0.89745981 -0.05690155 0.00579519 +C 0.28473493 0.76340824 0.91671085 +C -1.10976255 1.10136127 0.69517207 +C -1.84940767 0.17300983 -0.07591212 +C -1.18162715 -0.78721035 -0.94290650 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1.15150762 -0.10742968 +H 2.66611290 -0.28358430 1.29050219 +H 2.97514272 -0.96673340 -0.37443355 +H 2.95461607 0.79039246 -0.03882939 +H 0.33093503 -2.24880743 0.40656543 +H -1.89829814 -1.93327057 0.29987875 +H -2.93544436 0.23222394 -0.31199250 +H -1.43623602 2.26383257 -0.40233463 +H 0.94483531 2.05476165 0.07562900 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43502545 -0.10504852 0.11786451 +C 0.93907720 -0.05252893 0.03346240 +C 0.35048926 0.86936647 -0.76106149 +C -0.99116486 0.97287124 -0.88037407 +C -1.81717122 0.12338283 -0.10496929 +C -1.31122530 -0.82436305 0.76962006 +C 0.08780192 -0.92805547 0.86811048 +H 2.79089999 -0.83177292 -0.61196673 +H 2.92099214 0.77393603 -0.30560029 +H 2.71928501 -0.47173426 1.08580852 +H 1.07859552 1.51940107 -1.26780844 +H -1.54054332 1.52796853 -1.63057280 +H -2.95830154 0.11763258 -0.33129892 +H -1.98809969 -1.56853426 1.16708589 +H 0.63746822 -1.72853208 1.38680875 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42258096 -0.34209946 0.06090951 +C 0.92845023 -0.16841479 0.06022998 +C 0.30742493 0.28653425 -1.15033960 +C -1.02802122 0.39763400 -1.18078470 +C -1.81527650 0.00571384 -0.07426022 +C -1.27889585 -0.12272832 1.14276934 +C 0.14291032 -0.05619196 1.14523399 +H 2.96968699 -0.16668117 0.95269346 +H 2.71816278 -1.32295930 -0.37028667 +H 2.71571708 0.50533563 -0.57181227 +H 0.95324761 0.52334273 -2.04155731 +H -1.40315926 0.62050158 -2.14781237 +H -2.90826106 0.11644130 -0.08602644 +H -1.85852158 0.00168671 2.09120178 +H 0.63619161 -0.28180954 2.12952352 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47692728 -0.20812464 0.15729344 +C 0.92288917 -0.01336209 0.09791390 +C 0.32616416 -0.14777496 -1.16133046 +C -1.04291284 0.02557403 -1.25480819 +C -1.89208472 0.14967246 -0.12185534 +C -1.25946295 0.08334024 1.08530128 +C 0.13686419 0.13947926 1.18191516 +H 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0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41662192 -0.07683684 0.22123931 +C 0.88857704 0.01648258 0.04967734 +C 0.31300724 0.84392118 -0.90343136 +C -1.03317773 0.97257710 -0.93206817 +C -1.85101843 0.10411109 -0.06438842 +C -1.19754720 -0.89563960 0.78651428 +C 0.16977537 -0.94045198 0.84940231 +H 2.91260505 -0.95696431 -0.23805231 +H 2.84922218 0.81487995 -0.27759850 +H 2.67273498 0.12630826 1.35510719 +H 0.75368780 1.34754491 -1.78367376 +H -1.50794983 1.53606176 -1.77249539 +H -2.97672606 0.09248594 -0.14828897 +H -1.91767490 -1.73208117 1.22793019 +H 0.71465361 -1.51497853 1.55501890 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44920206 -0.30026805 0.09366800 +C 0.95616591 -0.02288305 0.08227870 +C 0.16289423 -0.36213467 1.18981373 +C -1.29341209 -0.48231068 1.05600035 +C -1.84790254 0.06071848 -0.16358076 +C -1.08313096 0.64267099 -1.15502083 +C 0.35707405 0.50640172 -1.10515690 +H 2.59651804 -1.35933340 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43045735 0.05455893 0.20085561 +C 0.96424729 0.02610023 -0.07222942 +C 0.24707890 -1.16000533 -0.22379199 +C -1.15214968 -1.27357244 -0.07503183 +C -1.89127529 -0.06400266 0.10523701 +C -1.19410646 1.19118452 0.02807609 +C 0.27845028 1.23825240 -0.07416447 +H 2.67659640 -0.12644415 1.25781870 +H 2.99459410 -0.80565649 -0.33795118 +H 2.84832335 0.99504787 -0.14070474 +H 0.90315109 -2.01491261 -0.33871388 +H -1.76244342 -2.16181707 0.02116202 +H -2.93294287 -0.18599588 0.57445276 +H -1.84419823 2.06387377 0.28088990 +H 0.89792556 2.08795929 0.00702416 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.38874793 -0.17245398 0.22022542 +C 0.92624336 -0.21075623 -0.03779067 +C 0.36555678 0.71898782 -0.88954830 +C -0.99716395 1.00515997 -0.93247861 +C -1.82094562 0.21058966 -0.13835230 +C -1.27977407 -0.69551259 0.83425230 +C 0.09110347 -0.88894439 0.88072217 +H 3.18260217 -0.67679638 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43331528 -0.34955898 0.19875275 +C 0.91952211 -0.07612952 -0.03572306 +C 0.25404590 0.91834855 0.72034496 +C -1.12450063 1.10264778 0.78319478 +C -1.80830526 0.23842157 -0.06031068 +C -1.16993356 -0.80318701 -0.80106544 +C 0.18341796 -0.98318666 -0.84819937 +H 2.80884790 0.16561522 1.10824668 +H 2.62980533 -1.46226454 0.32718739 +H 2.94372272 0.06442548 -0.75444388 +H 0.84497148 1.44457686 1.44268823 +H -1.56988227 1.89763367 1.38024187 +H -2.86787510 0.35451660 -0.25513047 +H -1.87761819 -1.43541753 -1.33575869 +H 0.81113094 -1.59218919 -1.39985895 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42578506 -0.28003657 0.12733553 +C 0.95276380 -0.08363722 0.14086106 +C 0.22241791 0.87491423 0.77351332 +C -1.18852973 1.02200544 0.67649972 +C -1.84227371 0.18234126 -0.13461819 +C -1.14950860 -0.78560716 -0.85248137 +C 0.27378827 -0.86146855 -0.71467620 +H 2.83480954 -0.30113482 -0.86511409 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41377306 0.09608069 0.00518003 +C 0.92486364 -0.01260166 -0.06263361 +C 0.27848411 -1.22028840 0.20093571 +C -1.14613426 -1.18041658 0.23003986 +C -1.85272348 -0.02294240 -0.04086186 +C -1.16758883 1.18826389 -0.13938177 +C 0.23100193 1.13462508 -0.20951773 +H 2.71666479 -0.43528926 0.91274804 +H 3.00362062 -0.45783451 -0.73568010 +H 2.58664942 1.12713575 0.20146021 +H 0.92103207 -2.14444852 0.31518009 +H -1.59512413 -2.18360281 0.37774304 +H -2.92526102 0.09814386 -0.05205503 +H -1.69376993 2.13723063 -0.40144160 +H 0.77942234 2.06576085 -0.42373657 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49710441 0.07699638 -0.00232820 +C 1.01040745 -0.06529113 0.15200604 +C 0.15834793 -1.16633725 0.22031894 +C -1.23086333 -1.17761600 -0.06633454 +C -1.90484929 0.04118007 -0.22538339 +C -1.13428640 1.18008864 -0.02476401 +C 0.25566363 1.10238028 -0.05616487 +H 3.04592323 -0.56382173 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45203495 -0.31215504 0.06386994 +C 0.93269789 -0.01579688 0.03565178 +C 0.12087329 -0.96602941 0.65266198 +C -1.28773332 -0.87268436 0.67770010 +C -1.87545955 0.07066208 -0.13196105 +C -1.03914690 1.04209423 -0.69937748 +C 0.37253904 1.15351212 -0.59095460 +H 2.93556142 0.45920947 0.70175600 +H 2.78995705 -1.13415825 0.66635197 +H 2.92054534 -0.31008968 -0.94886237 +H 0.61417204 -1.81009698 1.11687028 +H -1.82375073 -1.83896554 1.08031654 +H -2.94035625 -0.14352399 -0.22347260 +H -1.63928139 1.77649927 -1.25325215 +H 1.00634444 1.81544268 -1.22944915 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46444654 0.08977584 -0.06596456 +C 0.93675870 0.01474842 0.09016006 +C 0.25575972 -1.21025956 0.24467421 +C -1.17518342 -1.22544801 0.14632885 +C -1.85485220 -0.01866997 -0.05974755 +C -1.16452456 1.21084785 -0.17087530 +C 0.20704046 1.13255727 -0.11936570 +H 2.94790101 0.62545186 0.79709584 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44577980 -0.21990441 0.04400924 +C 0.91304678 0.01312965 0.13661616 +C 0.15985022 -0.91977257 0.79826611 +C -1.28872502 -0.87796932 0.66157681 +C -1.84963393 -0.00845775 -0.19544761 +C -1.08611548 1.06018341 -0.76134473 +C 0.39322153 1.02069473 -0.67986155 +H 2.91983509 -0.44147855 1.03281987 +H 2.61228466 -1.24380898 -0.42592677 +H 2.99742365 0.61569983 -0.45576411 +H 0.74275839 -1.70837390 1.27035546 +H -1.91425872 -1.68363786 1.06514287 +H -2.85815406 -0.03590697 -0.38324219 +H -1.82468116 1.79363263 -1.15374124 +H 1.04953778 1.89591825 -0.99438757 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.51472974 -0.27518958 0.22097260 +C 0.99726057 -0.11794667 0.09612939 +C 0.35231680 1.16232681 0.15395150 +C -1.06672394 1.29354250 0.04313959 +C -1.91092205 0.19428524 -0.18974438 +C -1.30690002 -1.05879927 -0.19937000 +C 0.12785989 -1.16041613 -0.14473447 +H 2.82336807 -0.41104910 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47045255 -0.22166999 0.20053206 +C 0.95714253 -0.04042587 0.16343659 +C 0.33097658 1.13636529 0.49723357 +C -1.18362010 1.17077255 0.43650052 +C -1.90769982 0.06441321 -0.16597550 +C -1.15222156 -0.95438492 -0.67570299 +C 0.17801753 -1.10524750 -0.48417586 +H 2.85663676 0.08193813 -0.67942542 +H 2.94060326 0.36010098 1.07472968 +H 2.62056947 -1.29220724 0.14989440 +H 0.96194452 1.85300517 1.00320470 +H -1.65804410 2.04631472 0.91012651 +H -2.95389915 0.13192794 -0.28497085 +H -1.79460478 -1.74212778 -1.07380736 +H 0.68452376 -2.03145313 -0.76358640 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.55598903 -0.07087522 0.19271606 +C 0.98886901 -0.18720391 0.07959752 +C 0.27415359 -0.38772854 -1.12965739 +C -1.15208018 -0.36431554 -1.22158182 +C -1.89395010 0.18878421 -0.09956772 +C -1.24370635 0.45044905 1.05432200 +C 0.13851012 0.29445678 1.10689235 +H 2.95657444 0.20707536 1.13309789 +H 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43774414 -0.18340564 0.06863625 +C 0.90195268 -0.19213116 0.17587426 +C 0.23974328 -1.25355387 -0.32810715 +C -1.19534719 -1.02409089 -0.45166141 +C -1.83583355 0.25196120 -0.22535229 +C -1.08675039 1.30879068 0.24950576 +C 0.20485164 1.08970773 0.58138436 +H 3.12155700 -1.02712727 0.41002327 +H 2.69489670 -0.31706628 -1.03968298 +H 2.65018177 0.73566496 0.47992504 +H 0.78633761 -1.97904146 -0.69028926 +H -1.75481474 -2.02314925 -0.55583131 +H -2.80996656 0.41262150 -0.68318152 +H -1.62323856 2.27149081 0.35565394 +H 0.91078430 1.96023321 0.88663065 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42470407 -0.20456257 0.24594460 +C 0.93654102 -0.04413164 0.05722446 +C 0.16186178 -1.21564567 -0.35877514 +C -1.18908083 -1.07041252 -0.37042561 +C -1.88514829 0.15484188 -0.14418243 +C -1.09494448 1.29507518 0.18345976 +C 0.32482240 1.12453818 0.35187462 +H 2.93248749 -1.17146695 -0.13015448 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49491453 -0.26359108 0.22167557 +C 0.97222477 -0.11180747 0.00990018 +C 0.23255879 0.68788612 0.93090254 +C -1.14806497 0.94042403 0.84079707 +C -1.84685791 0.17028248 -0.05495847 +C -1.17181015 -0.63786209 -0.98879492 +C 0.16970074 -0.78519911 -0.98641425 +H 2.63388419 -1.11774719 0.99680978 +H 2.99410129 -0.61719507 -0.70624459 +H 2.95407557 0.73043382 0.51567769 +H 0.61667234 1.45647788 1.73994529 +H -1.58679974 1.66750252 1.52009594 +H -2.89190698 0.34704712 -0.14819597 +H -1.69714642 -1.10761547 -1.82065880 +H 0.52024043 -1.35929537 -1.77627015 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.50370741 -0.15320021 0.12637694 +C 0.99808127 -0.08560535 0.10081429 +C 0.33053988 -0.83584380 -0.87342578 +C -1.15122783 -0.68147349 -0.92369890 +C -1.89256847 0.20323253 -0.22461081 +C -1.25945580 0.87878060 0.84115827 +C 0.16229311 0.73275399 0.94411033 +H 2.89666486 0.70554852 0.61161894 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.35465646 -0.15016963 0.17218526 +C 0.85060799 0.00356490 0.08709630 +C 0.25212339 -0.76788282 -0.87671876 +C -1.05719292 -0.58273804 -1.15151894 +C -1.79222798 0.19907263 -0.21697757 +C -1.13053811 0.69717282 0.94740707 +C 0.21264011 0.64698923 1.02440083 +H 2.49147248 -1.25115418 0.17375945 +H 2.80192184 0.55494195 -0.67949986 +H 3.00182605 0.23253940 1.00618875 +H 0.89511389 -1.44271886 -1.48631525 +H -1.53970504 -1.19273424 -2.03569555 +H -2.91650367 0.27136102 -0.34976169 +H -1.76025236 1.24100506 1.64052856 +H 0.71935195 1.03970325 1.89982903 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40527534 -0.32299086 0.16443080 +C 0.94638205 -0.14164288 0.09031134 +C 0.17300695 -0.68119729 -0.98454815 +C -1.18740714 -0.52435243 -1.10433531 +C -1.76100159 0.22373977 -0.10076147 +C -1.13841808 0.80129790 0.99272901 +C 0.27301133 0.71048391 0.92973334 +H 2.61643362 -1.37722647 0.32262236 +H 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.32985497 -0.33307472 0.25050268 +C 0.95998532 0.15424286 -0.02518024 +C 0.28718761 -0.56116337 -1.07723141 +C -1.14792812 -0.64513004 -1.09737015 +C -1.87301028 0.03060878 -0.03603722 +C -1.12266982 0.73443818 0.93498784 +C 0.25680730 0.74705237 0.95666867 +H 2.38031507 -1.33137512 0.60931534 +H 3.02134347 -0.11633179 -0.62235618 +H 2.76459479 0.17269823 1.13927126 +H 0.96723497 -1.18172979 -1.72675633 +H -1.52481639 -1.31058669 -1.88796377 +H -2.94746804 -0.13830511 -0.09429073 +H -1.54365158 1.16589069 1.81354034 +H 0.57378882 1.22789669 1.88600695 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49042463 -0.33629662 0.22347783 +C 0.99685848 -0.07240505 0.07046754 +C 0.21921256 -1.01322114 -0.71400797 +C -1.15092576 -0.77155423 -0.81063139 +C -1.87727547 0.14641646 -0.08636635 +C -1.19985497 1.06383121 0.68547529 +C 0.23291507 1.02508187 0.63017601 +H 2.86131525 -0.73847246 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42458653 -0.28592321 0.16630289 +C 0.92224073 -0.06699816 0.10541552 +C 0.23313238 0.79994518 0.97807318 +C -1.16575408 0.84631330 0.87078309 +C -1.80450416 0.12402367 -0.10471576 +C -1.17625856 -0.66252005 -1.03293061 +C 0.24204528 -0.70414382 -0.99921775 +H 2.90217996 -0.87377918 -0.72618365 +H 3.01629901 0.67178148 0.29200819 +H 2.73296809 -0.91838223 0.98795587 +H 0.80010289 1.44720459 1.60177922 +H -1.55197084 1.72784173 1.43946886 +H -2.86282468 0.04779632 -0.00876792 +H -1.83132648 -1.29160964 -1.72258937 +H 0.66154432 -1.41376984 -1.66885710 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.53963232 -0.03551652 -0.02930864 +C 0.95734888 0.01935978 0.05331645 +C 0.19979420 0.27293387 1.26326668 +C -1.21976280 0.30450886 1.13563859 +C -1.89390481 0.02797480 -0.07466411 +C -1.16170120 -0.33883366 -1.18781149 +C 0.25125080 -0.26534382 -1.14450502 +H 3.00401592 0.96959335 -0.21471678 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.37599015 -0.02375816 0.18070593 +C 0.93409926 -0.19228369 0.07738834 +C 0.44010553 0.58681470 -1.04994857 +C -0.94022578 0.70664811 -1.15795267 +C -1.84925568 0.16269252 -0.17041051 +C -1.35641098 -0.47963735 1.04621756 +C 0.05314106 -0.74789041 1.05305111 +H 3.03555155 -1.01847601 0.31236675 +H 2.75653934 0.37559533 -0.69592923 +H 2.73547029 0.68365628 0.96289057 +H 1.17394137 0.94073975 -1.64761245 +H -1.40601683 1.02723527 -2.07156706 +H -2.93902016 0.06404138 -0.39883122 +H -1.84142506 -0.95605558 1.91219664 +H 0.56695276 -1.26551700 1.87682128 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44472575 -0.20209333 0.25941053 +C 0.92872012 -0.11258215 0.03689915 +C 0.11147665 -0.21800634 1.19225061 +C -1.24401748 -0.06078708 1.09792411 +C -1.84893119 0.26752406 -0.12088379 +C -1.04206610 0.27361664 -1.26853216 +C 0.34754920 0.04442405 -1.21758926 +H 2.70874190 -0.91379917 -0.53994584 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39656806 -0.26242715 0.10461424 +C 0.94227529 -0.15142629 0.11946921 +C 0.37118199 1.15172100 0.36847860 +C -0.99337649 1.30548966 0.19504477 +C -1.83607256 0.18881962 -0.11980002 +C -1.31208754 -1.04824591 -0.45805994 +C 0.11867485 -1.16919625 -0.27106726 +H 2.89469147 -1.26645756 0.27090803 +H 2.79031682 0.44192681 -0.61752349 +H 2.81718040 0.20734096 1.04979956 +H 1.08557177 1.95515132 0.45607331 +H -1.56960130 2.17461348 0.47885987 +H -2.90326667 0.45521504 -0.05833973 +H -1.88318431 -1.96520281 -0.45454478 +H 0.49613881 -2.17697620 -0.39382491 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44919872 -0.35104758 0.11847096 +C 0.99481165 -0.02552825 0.14826734 +C 0.34946957 1.25441635 0.21483068 +C -1.08604860 1.27691424 0.02571744 +C -1.93934906 0.11972304 -0.21902564 +C -1.26667523 -1.11201894 -0.25531399 +C 0.17450467 -1.10388160 -0.05789252 +H 2.79260516 -0.25978768 -0.89050740 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40814447 -0.14436635 0.05680957 +C 0.95589131 -0.08932441 0.08702535 +C 0.36413971 0.97915870 -0.54487795 +C -1.01306963 1.06836569 -0.69480866 +C -1.89673531 0.03419965 -0.18242861 +C -1.25566757 -0.89482248 0.57344937 +C 0.11254191 -0.96629703 0.72491050 +H 2.78013182 0.72714233 -0.53394336 +H 2.94381785 -0.17940959 1.07722509 +H 2.91789412 -0.94358319 -0.46273261 +H 0.98052990 1.81323504 -1.05809629 +H -1.45493877 1.98518491 -1.15268660 +H -2.93153882 0.27102554 -0.43495399 +H -1.76654375 -1.72308934 1.01055086 +H 0.40051931 -1.79337788 1.31607556 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41412425 -0.23951992 0.10188206 +C 0.96142608 0.01175495 0.08606472 +C 0.08592066 0.26375455 1.24585545 +C -1.26746237 0.37687168 1.08976614 +C -1.85676265 0.03293559 -0.15706316 +C -1.02256131 -0.14819746 -1.25751805 +C 0.32135931 -0.21959417 -1.09049559 +H 3.21525860 0.12797187 0.77702647 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48096633 -0.04394835 0.18623513 +C 0.97594994 0.06807595 0.06251364 +C 0.34775954 0.82168692 -0.89723212 +C -1.04792333 0.66685021 -0.97518545 +C -1.91624951 0.04090366 -0.09097487 +C -1.30624950 -0.72824800 0.83843249 +C 0.15213902 -0.78365618 0.84365517 +H 2.95752621 0.92505676 0.16381736 +H 2.65700054 -0.44113484 1.18923211 +H 2.75050473 -0.86254323 -0.64312971 +H 0.87373322 1.62312293 -1.48428750 +H -1.42711103 1.27111793 -1.75944591 +H -3.00519490 -0.00475210 -0.13239145 +H -1.73046398 -1.58889997 1.47853816 +H 0.66103905 -1.41725039 1.57631493 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44998026 -0.07144911 0.18362494 +C 0.97021019 0.04238764 -0.01289225 +C 0.22642344 -1.06271303 0.53079790 +C -1.18799484 -1.09895146 0.43029001 +C -1.90375721 -0.00426235 -0.04476082 +C -1.15132320 1.12413204 -0.56156892 +C 0.27584305 1.06703007 -0.55321944 +H 2.81794047 0.39408022 1.07263947 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42913461 -0.18646470 0.17562526 +C 0.96985930 -0.18234965 0.04398216 +C 0.26628679 0.92229772 0.74519134 +C -1.09969711 1.17702150 0.61566263 +C -1.88239026 0.22017303 -0.15404426 +C -1.17676616 -0.87014663 -0.80865055 +C 0.16466470 -1.04059803 -0.69440794 +H 3.04378414 -0.77700776 -0.51380640 +H 2.87216377 0.76451343 0.34033111 +H 2.75197220 -0.68736869 1.13327909 +H 0.86988622 1.67336929 1.30459177 +H -1.58572888 1.98624289 1.29124737 +H -2.92410111 0.31822693 -0.35519415 +H -1.67471349 -1.66108155 -1.29139769 +H 0.56609565 -2.09154987 -0.99507761 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47451401 -0.29009077 0.24360962 +C 0.95895720 -0.08025362 0.08945141 +C 0.12002653 -0.24280958 1.18109286 +C -1.31691849 -0.25154236 1.01645029 +C -1.83988106 0.03514220 -0.20882025 +C -1.06000197 0.47147956 -1.22773159 +C 0.36070237 0.39577472 -1.12516618 +H 2.82919502 -1.28984129 0.28318143 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48411965 0.02389741 0.19295329 +C 0.91626674 0.00585133 0.08178398 +C 0.30128390 0.05125230 -1.21288168 +C -1.11066747 0.02947769 -1.31001914 +C -1.87024927 0.06861416 -0.14088483 +C -1.24271762 -0.05647767 1.13034773 +C 0.18499960 -0.11831073 1.23596013 +H 2.89357090 0.86570805 -0.33950546 +H 2.86054420 0.01843869 1.22318482 +H 2.95991826 -0.91108668 -0.25634727 +H 1.08520973 0.10823888 -2.01229858 +H -1.63200879 0.01117591 -2.16667747 +H -2.91711831 0.18217096 -0.30318624 +H -1.85335958 0.14052032 1.99351728 +H 0.61860394 -0.46526724 2.13300014 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45427012 -0.13285521 0.16544777 +C 0.89087260 -0.01032068 0.08363435 +C 0.16695642 -0.05914426 1.27328670 +C -1.21598864 -0.11821531 1.08152831 +C -1.86965299 -0.03217795 -0.14343940 +C -1.06386316 0.13324688 -1.33498931 +C 0.31233722 0.20107560 -1.15149808 +H 2.93228412 0.15209430 -0.74976599 +H 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.51427579 -0.27974036 0.33060074 +C 0.97248310 -0.01200902 -0.00715082 +C 0.31146279 1.12922680 -0.51117152 +C -1.08531582 1.23605359 -0.45579532 +C -1.83128858 0.13833658 -0.14598861 +C -1.28700876 -1.01281774 0.42462546 +C 0.10976311 -1.12893450 0.31035188 +H 3.20127869 0.31902736 -0.33762881 +H 2.63689899 -0.13458964 1.38058650 +H 2.65922046 -1.36742270 0.33649260 +H 0.80020809 1.86839831 -1.10398746 +H -1.57931900 2.17302704 -0.83035433 +H -2.84697127 0.23413278 -0.12135434 +H -1.90766251 -1.84354806 0.81583494 +H 0.55913973 -2.08333516 0.51088196 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.50495982 -0.09653724 0.17414777 +C 0.98243523 0.01946231 0.05276704 +C 0.22118200 1.22611356 0.33005893 +C -1.17574322 1.17385256 0.24636343 +C -1.94447196 0.02388344 -0.19299629 +C -1.15285003 -1.13398015 -0.42813846 +C 0.22929671 -1.17787015 -0.20694689 +H 3.22495484 0.63263565 0.57389957 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43680358 -0.19943739 0.27136520 +C 0.92028534 -0.12367238 -0.05762941 +C 0.33193812 0.90815967 -0.79926646 +C -1.03102982 1.18243229 -0.69430226 +C -1.90611076 0.17272533 0.05052288 +C -1.28082049 -0.85749048 0.63818401 +C 0.16629122 -1.01539409 0.58630174 +H 2.87300420 0.78514349 0.59270018 +H 2.83336806 -0.93091047 0.92655599 +H 2.93852043 -0.39920959 -0.75194204 +H 1.09079468 1.22227216 -1.51495743 +H -1.48556292 2.10928535 -1.08451760 +H -3.02227736 0.04285845 -0.07801972 +H -1.69367945 -1.79736197 0.89090180 +H 0.78717655 -1.83311212 1.07747352 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39959407 -0.15719917 0.16322520 +C 0.88994247 -0.09887220 0.06441324 +C 0.36256799 1.03424323 -0.54827732 +C -0.97477072 1.23033643 -0.57877016 +C -1.79136884 0.18393828 -0.09221303 +C -1.30877006 -0.97375548 0.49870262 +C 0.08829272 -1.17910528 0.51315486 +H 2.74117565 -0.67531544 1.08223486 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40780091 -0.20020299 0.36704567 +C 0.96947229 -0.00822274 -0.09834103 +C 0.13599151 -1.05740452 -0.59423989 +C -1.28998327 -1.09756720 -0.51192611 +C -1.84235895 0.11449859 -0.07648292 +C -1.05933821 1.15554500 0.34966090 +C 0.38652107 1.13109303 0.42783672 +H 3.07979155 0.50354832 -0.02558180 +H 2.34496140 -0.31663972 1.47889471 +H 2.87238932 -1.11638641 -0.11907405 +H 0.71684426 -1.85089755 -0.96206206 +H -1.98703563 -1.91373062 -0.70917141 +H -2.88217831 0.26900119 0.26787108 +H -1.52664959 1.95001578 0.79791063 +H 0.86018032 2.02657843 0.89783156 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47090077 -0.07098992 0.18378653 +C 0.94104302 -0.10894399 0.15535796 +C 0.33888409 1.06985855 -0.15536053 +C -1.03347552 1.29831409 -0.45049357 +C -1.86840141 0.17462322 -0.15047514 +C -1.25975311 -1.05132139 0.15373477 +C 0.11175868 -1.30269408 0.21796697 +H 2.89486504 -0.23078114 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39868784 -0.17990616 0.10025886 +C 0.93636745 -0.08775821 0.08137493 +C 0.19843145 0.06873719 1.27674174 +C -1.23284113 0.07758748 1.17711747 +C -1.83039343 0.06265296 -0.12411453 +C -1.08193862 0.04323374 -1.32835114 +C 0.29688942 0.00294885 -1.18274331 +H 2.93628669 0.67698795 -0.36402678 +H 2.83944464 -0.32926643 1.11580706 +H 2.71260929 -0.99002433 -0.51618320 +H 0.71530372 0.26783061 2.25923777 +H -1.86359811 0.20266715 2.08163333 +H -2.98987150 0.08916706 -0.14992960 +H -1.58367538 0.08793532 -2.29880953 +H 0.98471040 0.14489473 -2.13040495 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42793226 -0.21890694 0.21737850 +C 0.95139146 -0.13645078 0.00156729 +C 0.35479400 0.82788330 -0.75707901 +C -0.94494849 1.12383187 -0.75379014 +C -1.81612349 0.28478271 -0.10821569 +C -1.34612834 -0.83074886 0.67273748 +C 0.08323215 -0.98205698 0.68855369 +H 2.75628877 -1.14034104 -0.34515584 +H 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pbc="T T T" +C 2.42677665 -0.30833739 0.01699669 +C 0.91562474 -0.03268597 0.12469396 +C 0.28040227 1.17052341 -0.35343957 +C -1.06984293 1.26030755 -0.51389158 +C -1.81472623 0.13968921 -0.16372073 +C -1.22162366 -1.00715923 0.40661219 +C 0.15913856 -1.20382416 0.47798324 +H 2.85909295 0.66817999 0.34259519 +H 2.73103142 -1.08032131 0.69232869 +H 2.83176351 -0.38961011 -0.96351182 +H 0.96967739 1.97318590 -0.48605901 +H -1.46100163 2.22182202 -0.74303174 +H -2.83354688 0.24034368 -0.43070874 +H -1.85440254 -1.86175263 0.65383697 +H 0.62124479 -1.99126506 0.99204874 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42650771 -0.19350481 0.20225337 +C 0.93284613 -0.01959820 0.10647080 +C 0.19476905 0.71283656 1.03167665 +C -1.17350686 0.80097121 0.80313849 +C -1.83421791 0.16301313 -0.22182605 +C -1.12370777 -0.70190710 -1.00080574 +C 0.27556780 -0.71227038 -0.94205654 +H 2.92454481 0.51193303 -0.44642323 +H 2.75858450 -0.12627687 1.29009151 +H 2.93696880 -1.12580717 -0.21204765 +H 0.71206790 1.27770150 1.85410559 +H -1.90418804 1.45319676 1.37789345 +H -2.87743902 0.32385367 -0.47548962 +H -1.70360208 -1.42512190 -1.61178744 +H 0.74870479 -1.47861540 -1.52361977 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44031763 -0.15043537 0.16844378 +C 0.96867901 -0.13197497 0.06707062 +C 0.40121847 0.64829332 -0.94487196 +C -0.99565190 0.82575190 -1.06401277 +C -1.84299338 0.23112705 -0.02319703 +C -1.36480522 -0.60723460 0.86490321 +C 0.08477529 -0.82660317 0.91254598 +H 2.70534420 0.30302140 1.14931273 +H 2.81190968 -1.19710886 0.12126643 +H 3.02244925 0.36355484 -0.55883384 +H 0.99908042 1.24186993 -1.71391630 +H -1.44358754 1.44246030 -1.89669096 +H -2.94899440 0.50114489 -0.06057376 +H -2.04477167 -1.22296607 1.45367777 +H 0.57426852 -1.29880488 1.73427939 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40883279 -0.22533855 0.23562974 +C 0.91504258 -0.05492005 0.08787318 +C 0.13576706 -0.13853174 1.21028268 +C -1.24050701 -0.02593718 1.11123490 +C -1.83140588 0.25663087 -0.13213788 +C -1.01795220 0.19511558 -1.32302153 +C 0.29942420 0.01861133 -1.18627906 +H 2.79537654 0.51827866 -0.47457433 +H 2.91838288 -0.09520537 1.15017402 +H 2.70653462 -1.23551786 -0.23574398 +H 0.78926939 -0.18570121 2.11125350 +H -1.90912771 -0.05794333 2.01220369 +H -2.86589193 0.62608910 -0.09162181 +H -1.32658994 0.37955520 -2.38089252 +H 0.83393031 -0.25377595 -2.13277555 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.36579180 -0.32251456 0.18945923 +C 0.89865249 -0.03217439 0.06553819 +C 0.27483281 0.54122764 1.11793470 +C -1.18988645 0.54787940 1.04892528 +C -1.81655347 0.12054287 -0.14275944 +C -1.10381043 -0.40348423 -1.22073710 +C 0.26031715 -0.42760018 -1.08108580 +H 2.87852430 0.43983665 0.87853676 +H 2.63395834 -1.27659905 0.67813337 +H 2.68480730 -0.34080908 -0.79196382 +H 0.76800007 0.96762824 2.04951572 +H -1.72114086 1.19389391 1.76991653 +H -2.91389537 0.23897529 -0.41031948 +H -1.57600236 -0.63714719 -2.14639688 +H 0.94761324 -0.86910194 -1.75592244 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45205760 -0.28037420 0.17009702 +C 1.00346231 0.00645434 0.09589607 +C 0.36750463 0.68520856 -0.96690255 +C -1.06079149 0.74653250 -1.08366430 +C -1.84796393 0.23880535 -0.09648969 +C -1.31513000 -0.65438539 0.88571107 +C 0.08715737 -0.69692874 1.00700533 +H 2.73421121 -1.23152184 0.44305944 +H 2.95801115 -0.26127636 -0.78133839 +H 2.80959201 0.50138396 0.81599408 +H 1.05374622 0.88210648 -1.79826236 +H -1.54132009 1.31876254 -2.03408790 +H -2.86627555 0.51712739 -0.31768829 +H -1.90581739 -1.05230534 1.65789545 +H 0.49603000 -1.21303248 1.87627792 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40646577 0.08270985 -0.06862944 +C 0.88718450 0.00457234 0.06479569 +C 0.28085825 -1.17414260 -0.27197096 +C -1.16021645 -1.20589745 -0.33577701 +C -1.83933806 0.01248365 -0.17762832 +C -1.16235244 1.14025533 0.34055451 +C 0.23862177 1.08940613 0.51606017 +H 2.84536052 0.81697977 0.62618852 +H 2.93090487 -0.94467950 0.04773129 +H 2.75673509 0.45024201 -1.04913497 +H 1.03605270 -1.84236693 -0.65045410 +H -1.70791399 -2.07525516 -0.56297481 +H -2.86478376 0.20616698 -0.48084858 +H -1.68521833 1.99749112 0.57589066 +H 0.84497827 1.99571872 0.69111061 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42360735 -0.02632809 0.17101967 +C 0.92601836 -0.03731991 0.04994403 +C 0.26976484 1.14522696 0.51697016 +C -1.13854074 1.13134658 0.40292829 +C -1.84945560 0.01775326 -0.14596818 +C -1.14127350 -1.09111524 -0.56566906 +C 0.19154698 -1.14061201 -0.47120297 +H 2.73620057 -0.37657148 1.22177219 +H 2.92229509 -0.73671007 -0.53645939 +H 2.88015461 0.90514088 0.16912282 +H 0.79368824 1.89102948 1.05157888 +H -1.74591875 2.00802398 0.47697565 +H -2.90884829 0.07668587 -0.15410466 +H -1.78911948 -1.84218848 -0.83809662 +H 0.90488619 -1.91172636 -0.88986605 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45245004 -0.21490017 0.27287444 +C 0.95815748 -0.12985323 0.09934725 +C 0.14012758 -0.04372093 1.21169472 +C -1.22572064 -0.05537640 1.08059204 +C -1.85072374 0.04404443 -0.20761992 +C -1.08792937 0.22424918 -1.35479939 +C 0.30970722 0.12135451 -1.14901614 +H 2.67606282 -1.16874766 0.73708606 +H 3.05874825 -0.18338063 -0.65530193 +H 2.72425771 0.56410897 0.99413860 +H 0.64581251 -0.12806340 2.17472577 +H -1.91949427 0.01879460 1.82339633 +H -2.86697698 0.40076390 -0.26519656 +H -1.59217870 0.62825537 -2.20840979 +H 0.89550257 0.51534325 -2.04054356 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39113712 -0.13940112 0.14252250 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1.00451481 1.91391277 -0.61214083 +H -1.27521014 2.28010225 -0.67849332 +H -2.93492055 0.26843360 -0.24404374 +H -1.99445915 -1.80052972 0.65905017 +H 0.39082190 -2.11940598 0.64709759 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.53926969 -0.32650894 0.05348291 +C 0.95238298 -0.13456209 0.14300968 +C 0.23068592 0.92547101 0.77297467 +C -1.14883471 1.07012594 0.66610420 +C -1.89747500 0.24850759 -0.12212583 +C -1.15944088 -0.75515908 -0.80878383 +C 0.19866192 -0.98129356 -0.68477386 +H 2.77503181 -0.91267169 0.93130302 +H 2.66706347 -1.00732660 -0.75730723 +H 3.00068808 0.67066771 0.04666700 +H 0.76259428 1.85655463 1.13717425 +H -1.58594275 1.90744603 1.22747743 +H -3.07774997 0.24734601 -0.25404024 +H -1.77643299 -1.38632488 -1.37333035 +H 0.62791544 -1.92956102 -1.19422221 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49551749 -0.25129494 0.22027948 +C 1.02320755 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0.08851781 +C 0.22587372 -1.13855577 -0.53676873 +C -1.19068003 -0.93745881 -0.72470355 +C -1.89089644 0.17634033 -0.19894038 +C -1.07845950 1.16715145 0.47070739 +C 0.25529698 1.00979495 0.67278075 +H 2.65594459 -1.20284665 0.67288053 +H 2.82873869 -0.15594928 -0.83557057 +H 2.84245944 0.66880661 0.87380946 +H 0.77001721 -2.01892805 -0.87090057 +H -1.63722050 -1.73876774 -1.41217458 +H -2.96165323 0.39381316 -0.12715034 +H -1.61847568 2.01554012 0.94661725 +H 0.93007892 1.70164466 1.16123462 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46458912 -0.31075218 0.11617119 +C 0.95591253 0.00421877 0.12006396 +C 0.16297193 -1.09723365 0.29454970 +C -1.23700750 -1.17447102 0.00802438 +C -1.81431007 0.13803896 -0.25674745 +C -1.14808547 1.28402567 -0.17536663 +C 0.32001969 1.23288369 -0.11927132 +H 2.74928665 0.02955219 1.15635502 +H 2.54042935 -1.34784067 -0.14502400 +H 3.03344750 0.19563182 -0.67251682 +H 0.74032032 -2.03134155 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0.23601747 -1.13649642 0.26389703 +C -1.15381515 -1.27787590 0.09850452 +C -1.81468892 -0.07187042 -0.23389412 +C -1.19457924 1.23175442 -0.07102649 +C 0.18966904 1.25433314 -0.03063452 +H 3.01817179 0.89773673 -0.02514019 +H 2.99060130 -0.64732093 0.63973004 +H 2.70460105 -0.56321335 -1.13669729 +H 0.94252473 -2.03004742 0.34791556 +H -1.72973967 -2.12496448 0.34529021 +H -2.87699199 -0.07267505 -0.38905072 +H -1.91928732 2.02866554 -0.02253840 +H 0.53714752 2.31474948 0.07160782 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45147943 -0.28477439 0.22933529 +C 0.98247635 0.04237504 0.06373138 +C 0.33921385 0.59692425 -1.06558383 +C -1.01348472 0.68533218 -1.11134398 +C -1.82633734 0.01651695 -0.15954931 +C -1.35034835 -0.55273598 0.92562795 +C 0.09995206 -0.39232489 1.10841513 +H 2.89807582 -0.90701604 -0.51145333 +H 3.21002722 0.54201925 0.27646512 +H 2.57260299 -0.72453135 1.20104027 +H 0.80225074 0.97733128 -1.98961580 +H 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0.46935216 +C -1.17026329 1.01611781 0.65678972 +C -1.87939990 -0.12504448 0.13081431 +C -1.22397935 -1.00090694 -0.63084179 +C 0.23106015 -0.89855224 -0.79213935 +H 3.03828287 0.03902306 -0.87650722 +H 2.74237442 0.85895979 0.83718371 +H 2.87109470 -0.76868773 0.91250330 +H 0.89523208 1.79087877 0.93773943 +H -1.67358029 1.74860823 1.24797976 +H -3.01067162 -0.22145607 0.36017334 +H -1.82816446 -1.71791065 -1.28916407 +H 0.74074054 -1.73841083 -1.39270449 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47121334 -0.24249157 0.15459643 +C 0.91648149 -0.03630738 0.04453862 +C 0.15668368 -1.14575410 -0.47900680 +C -1.19163311 -1.01627433 -0.60058975 +C -1.78380954 0.17886996 -0.16166811 +C -1.14945543 1.22478211 0.49648193 +C 0.23340730 1.07532525 0.55414379 +H 2.66603971 -1.13290334 -0.32163560 +H 3.17314100 0.63466311 -0.05285273 +H 2.90096760 -0.51408088 1.14581168 +H 0.83693731 -1.92823577 -0.94964433 +H -1.82524323 -1.79444051 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1.27800953 1.56496942 +H 0.78897214 0.85506690 1.96063662 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.52547216 -0.25139102 0.11867271 +C 0.98803955 -0.15044388 0.11189654 +C 0.22566395 -0.53144515 -0.98582411 +C -1.13125420 -0.47597298 -1.18828249 +C -1.91232657 0.22398920 -0.20683561 +C -1.22405684 0.65540200 0.98609829 +C 0.19188599 0.47707883 1.16427243 +H 3.07850909 -1.16941655 -0.27709803 +H 2.88716507 0.62826639 -0.36605215 +H 2.82269311 -0.02778130 1.23212028 +H 0.73398453 -0.66494387 -1.97492671 +H -1.64775681 -0.73979598 -2.08633757 +H -2.92171526 0.37382379 -0.47958735 +H -1.59721673 1.28111184 1.80402446 +H 0.65506452 0.94889444 2.14859295 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41401577 -0.30233073 0.18927667 +C 0.93600816 -0.11948921 0.06248885 +C 0.30443823 1.08596087 0.39330187 +C -1.06344020 1.28115308 0.46874303 +C -1.83251607 0.21246307 -0.01866557 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0.77170402 -1.76887381 -1.16485071 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45569611 -0.19394089 0.23760237 +C 0.98638105 -0.01323200 0.07940542 +C 0.15469044 -1.18133485 0.28261104 +C -1.25570381 -1.14326024 0.01645421 +C -1.86663842 0.09432580 -0.16624321 +C -1.09292006 1.26848400 -0.25299400 +C 0.32011124 1.20668757 -0.20579457 +H 2.62206697 -1.18480527 0.61449111 +H 2.95032215 -0.16035374 -0.74787402 +H 3.02073693 0.63388199 0.79190540 +H 0.50609040 -2.24716043 0.34984487 +H -1.98457479 -1.93355191 0.35400704 +H -2.97594333 0.22555614 -0.24085031 +H -1.52076066 2.21115422 -0.48659655 +H 0.93768913 2.00688410 -0.52746606 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.38380504 -0.29152793 0.19249898 +C 0.95251411 0.05106911 0.06222386 +C 0.28904718 0.04948749 -1.19773114 +C -1.11279464 -0.01657003 -1.27835119 +C -1.83531475 0.16514139 -0.10872293 +C -1.17183340 0.17454441 1.11507237 +C 0.17740010 -0.01474088 1.16288543 +H 2.82170391 0.16945831 1.07071638 +H 2.50450945 -1.39111817 0.42709807 +H 2.99696350 -0.06696839 -0.62056553 +H 1.02873218 0.02352199 -1.97533894 +H -1.65258217 -0.02434788 -2.25215077 +H -2.93691254 -0.04370077 -0.21111290 +H -1.67883956 0.10580807 2.09746122 +H 0.69598800 -0.17045245 2.08572364 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43874097 -0.28465614 0.14215934 +C 0.89627463 -0.15483454 0.07111410 +C 0.17839423 -0.71978289 -1.05017030 +C -1.13983834 -0.40375084 -1.14938009 +C -1.84395349 0.34086341 -0.13806082 +C -1.14485347 0.62023818 1.03318262 +C 0.28276974 0.59470022 1.10195434 +H 2.92573023 0.65861779 0.08523768 +H 2.87929773 -0.74642330 1.02017820 +H 2.78155422 -0.88673896 -0.77728885 +H 0.75094938 -1.08558512 -1.93289089 +H -1.66711223 -0.67230719 -2.03060865 +H -2.87725282 0.59826827 -0.22646515 +H -1.75297832 1.05078804 1.92962313 +H 0.92156309 1.17063701 1.80424035 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48039460 -0.04586637 0.11787589 +C 0.97333115 -0.05121689 0.09620458 +C 0.30339280 -0.50548559 -1.08700252 +C -1.09153521 -0.33211979 -1.21124375 +C -1.85944188 0.29453453 -0.18661666 +C -1.27117527 0.42164183 1.06066132 +C 0.13082080 0.21063028 1.20217907 +H 3.03239346 0.83622909 0.27781928 +H 2.91450572 -0.70834863 0.84054142 +H 2.81049156 -0.42134240 -0.83331716 +H 0.82465982 -0.77661484 -2.01568341 +H -1.59558606 -0.52123046 -2.13344073 +H -2.92019129 0.51038289 -0.23920584 +H -1.68195295 0.84979481 2.02250671 +H 0.59825212 0.32624391 2.17612624 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42290831 -0.17850457 0.29336420 +C 0.92042869 -0.11503139 0.01887550 +C 0.27824962 -0.78528535 -1.05831766 +C -1.11240888 -0.64982319 -1.06019151 +C -1.82367730 0.09102206 -0.03373715 +C -1.23890615 0.85701501 0.91640604 +C 0.24621236 0.79786360 0.86957908 +H 3.07670569 -0.55110693 -0.62069494 +H 2.90200925 0.77786463 0.70100796 +H 2.57133579 -0.97762424 1.08598995 +H 0.84065014 -1.13259363 -1.98411500 +H -1.76016903 -1.19654858 -1.79704869 +H -2.91920471 0.06364500 0.01181689 +H -1.87376571 1.49042511 1.58959055 +H 0.82304054 1.32150412 1.65788615 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.36194849 -0.16877091 0.13425514 +C 0.87401289 -0.05827022 0.12865220 +C 0.26444960 -0.85443461 -0.83935767 +C -1.09356582 -0.74865085 -1.07676828 +C -1.79901779 0.06785043 -0.16291454 +C -1.16235268 0.95387614 0.80115312 +C 0.24113874 0.82525527 1.01117063 +H 2.87786794 0.71391863 0.58770478 +H 2.76683545 -1.13816082 0.58968651 +H 2.78443813 -0.13938154 -0.90169859 +H 0.97561616 -1.42009246 -1.45655978 +H -1.67243838 -1.38565195 -1.76780200 +H -2.98550415 0.22672825 -0.29428810 +H -1.83110332 1.54510772 1.46674931 +H 0.81869149 1.39787447 1.82230973 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47979641 0.01893589 0.22365320 +C 0.92110717 -0.04837712 0.06707383 +C 0.24782912 0.35996267 -1.17875516 +C -1.08124113 0.29537380 -1.27498949 +C -1.81455457 0.06885513 -0.12632281 +C -1.23777103 -0.20639525 1.08385003 +C 0.16763735 -0.48344985 1.16244364 +H 2.79401159 0.95833826 -0.15658848 +H 2.87713695 0.22488581 1.31157565 +H 2.98529911 -0.83985728 -0.21591531 +H 0.83396947 0.48066595 -2.10605717 +H -1.51450193 0.30537522 -2.20585418 +H -2.92325115 -0.03742423 -0.19190960 +H -1.84223390 -0.32314721 2.00862527 +H 0.56937242 -0.82609648 2.06978178 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.51355839 -0.03200930 0.17460586 +C 0.96174908 0.00785284 0.02921386 +C 0.29726455 -1.01230693 -0.73228395 +C -1.19457972 -0.88273001 -0.88968778 +C -1.91661072 0.08283645 -0.15272395 +C -1.19166064 0.97083557 0.73664534 +C 0.20424578 0.88452560 0.81685418 +H 3.00005317 0.86215198 -0.24983265 +H 2.93518806 -0.15785789 1.25911534 +H 2.83328986 -0.84826076 -0.42648733 +H 0.88537908 -1.80353785 -1.27449691 +H -1.66014051 -1.71301031 -1.52773106 +H -2.99249721 0.19425689 -0.18543650 +H -1.87175274 1.69941795 1.19904137 +H 0.75558126 1.54157662 1.41359520 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41284704 -0.17167011 0.25326470 +C 0.94642645 -0.06377284 0.08264521 +C 0.22447535 -1.00531960 -0.77487791 +C -1.16686809 -1.05124247 -0.73482591 +C -1.84943533 0.07335479 -0.03643904 +C -1.16411698 1.13260376 0.61787081 +C 0.26766378 1.11530435 0.56327802 +H 3.06514311 0.10031378 -0.68624443 +H 2.90412140 0.65534359 0.89887947 +H 2.70770574 -1.24734080 0.31959221 +H 0.80784577 -1.68522167 -1.39969802 +H -1.75967968 -1.75751960 -1.14379573 +H -2.93688703 -0.11283571 -0.01166339 +H -1.70835662 1.91230476 1.18396342 +H 0.84065318 1.78750694 1.18624306 +15 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30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45292163 -0.11125950 0.23329350 +C 0.95263320 -0.09124874 -0.00776072 +C 0.14315538 -0.99263155 0.66187930 +C -1.22233129 -0.86780155 0.71292663 +C -1.90493572 0.16692442 -0.03020863 +C -1.06545985 0.97849822 -0.82444900 +C 0.33152163 0.88843036 -0.78208286 +H 2.93505406 -1.13178027 0.36285052 +H 3.00801325 0.37372485 -0.51371509 +H 2.60106230 0.59961838 1.01974797 +H 0.67434669 -1.75877666 1.18346882 +H -1.89792871 -1.44560170 1.24411690 +H -2.96273708 0.49184769 0.09052040 +H -1.58062863 1.75152969 -1.39445710 +H 0.94659656 1.46724916 -1.55805779 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.51596141 -0.09557421 0.04184126 +C 1.01986825 -0.07243977 0.12034689 +C 0.35804236 1.16622257 0.02753876 +C -1.09407628 1.26753891 -0.18838023 +C -1.89089668 0.11173046 -0.24225609 +C -1.29935229 -1.15287900 0.06588997 +C 0.08223561 -1.21772456 0.20246442 +H 2.58044982 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.55013299 -0.16766208 0.21080513 +C 0.96036804 -0.11988657 0.05837772 +C 0.02198746 -0.91284341 0.78513563 +C -1.37194467 -0.78297609 0.71599126 +C -1.90425670 0.12460949 -0.18414621 +C -0.98239529 1.00263059 -0.86387682 +C 0.39781225 0.85468692 -0.75387871 +H 2.96340632 0.83405387 0.09606496 +H 2.67515969 -0.56875646 1.21121120 +H 2.94385290 -0.78188986 -0.64051938 +H 0.54217100 -1.59614992 1.52168727 +H -1.96359360 -1.53855169 1.30524659 +H -2.87376428 0.31713101 -0.37819529 +H -1.36014318 1.76446712 -1.41276407 +H 0.98497415 1.58806133 -1.32557023 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42967248 -0.25858310 0.16771430 +C 0.94374555 -0.07374833 0.07576438 +C 0.34148547 0.71375060 -0.94048196 +C -1.02603590 0.87601548 -1.01609182 +C -1.82916725 0.15788940 -0.14578931 +C -1.30986357 -0.60689908 0.87361568 +C 0.10400035 -0.76091492 0.98514968 +H 2.85012317 0.49276668 0.89966244 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39725709 -0.23379913 0.14508660 +C 0.93150359 -0.04601834 0.15778375 +C 0.22640380 -1.12654781 -0.31380388 +C -1.16176391 -1.08384240 -0.43909037 +C -1.85334373 0.06316681 -0.17067072 +C -1.09161091 1.27309966 0.21915790 +C 0.24258687 1.18688250 0.46515909 +H 2.76386261 -1.25910115 0.31334314 +H 2.63607860 0.03399157 -0.89575887 +H 2.82387257 0.56074858 0.68763179 +H 0.58202249 -2.11622667 -0.63565451 +H -1.70995235 -2.00273228 -0.65400839 +H -2.90954685 0.14196645 -0.49243268 +H -1.41448212 2.22986126 0.13000587 +H 0.90988690 2.02015257 0.78945243 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.38784003 -0.24514315 0.11169411 +C 0.86026919 -0.13653918 0.15790218 +C 0.30801609 1.19214749 0.19770680 +C -1.01892936 1.34124494 0.08087230 +C -1.76214051 0.19394046 -0.09019461 +C -1.22355127 -1.05930555 -0.34071007 +C 0.13994177 -1.25278330 -0.07147624 +H 2.78170490 -0.68567806 -0.76281720 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.51490712 -0.28786480 -0.01116743 +C 0.94291764 -0.14110924 0.07271886 +C -0.03280192 -0.61918759 1.10285139 +C -1.38956809 -0.46999589 0.98885405 +C -1.84269977 0.23251469 -0.08769957 +C -0.96092242 0.71248615 -1.07346308 +C 0.44896236 0.60873938 -0.96913958 +H 3.06682301 0.42930648 -0.89151877 +H 3.00262499 -0.02565689 0.97769946 +H 2.63588262 -1.36513615 -0.08300389 +H 0.37040973 -1.20152152 1.88285100 +H -2.08456707 -0.93261814 1.64818299 +H -2.86406779 0.38320366 -0.24904470 +H -1.47678792 1.30697775 -1.77453256 +H 1.15341902 0.98262978 -1.78345644 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41459131 -0.33150792 0.13398746 +C 0.93184084 0.08391053 0.01394577 +C 0.23336525 -0.36857450 -1.14356160 +C -1.13383842 -0.24093011 -1.23513782 +C -1.86348438 0.09023466 -0.04424898 +C -1.16166079 0.42012495 1.11302531 +C 0.24802518 0.45008889 1.13758194 +H 2.55594754 -1.38386953 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43377924 -0.26641759 0.25901413 +C 0.97547340 -0.02467648 0.03003668 +C 0.25742632 1.16743779 0.38666260 +C -1.13803554 1.20832527 0.35823965 +C -1.85955691 0.15085573 -0.11282227 +C -1.15718400 -1.00381100 -0.51109076 +C 0.23162036 -1.18301511 -0.45151484 +H 2.40874600 -0.24775153 1.30604935 +H 2.74169540 -1.21602523 -0.38052529 +H 2.96932769 0.64324713 -0.13539521 +H 0.81830233 2.03461862 0.80676669 +H -1.74371076 2.06241655 0.70012230 +H -2.97598791 0.11074399 -0.21700282 +H -1.83736169 -1.82583380 -0.80731148 +H 0.67525429 -2.14052010 -0.77777755 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.35910535 -0.38448104 0.18922593 +C 0.97419542 -0.04214676 0.05057945 +C 0.30408612 0.15750450 -1.20728374 +C -1.09369814 0.18949381 -1.23528314 +C -1.84068406 0.22022268 -0.11690402 +C -1.19784510 0.04195596 1.08131611 +C 0.19320825 -0.09935094 1.20184660 +H 2.55331278 -1.42695022 0.58736718 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41721582 -0.24864860 0.25255635 +C 0.91631752 -0.08550801 0.04715747 +C 0.14695224 -1.09330750 0.51765603 +C -1.20120680 -0.98458993 0.47735062 +C -1.79952598 0.19278355 -0.16486014 +C -1.08278871 1.24673390 -0.60765272 +C 0.30771136 1.04154778 -0.56217897 +H 2.69898534 -0.50623930 1.27544832 +H 2.62185144 -1.21063232 -0.26351112 +H 3.11483312 0.56139064 -0.23876300 +H 0.57442135 -2.01242495 0.93660671 +H -1.80492091 -1.53187990 1.08387256 +H -2.90349483 0.16748978 0.01600492 +H -1.67292404 2.03201175 -1.06663930 +H 0.89042377 1.67913079 -1.26600885 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47453260 -0.19831128 0.15249164 +C 0.95274615 -0.13101685 0.03560614 +C 0.19250879 0.10591614 1.28033841 +C -1.22769237 0.26678723 1.09813941 +C -1.86958480 0.11144717 -0.10269618 +C -1.09356558 -0.01066120 -1.28331661 +C 0.26854426 -0.16672841 -1.19602633 +H 2.73944592 0.92389584 0.06035239 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43379235 -0.29374331 0.26562023 +C 1.00464022 -0.03524266 -0.05488338 +C 0.21843354 -0.52641100 -1.11174405 +C -1.14235950 -0.35037789 -1.16620219 +C -1.86978960 0.09180895 -0.04930276 +C -1.18422210 0.57770628 1.02657902 +C 0.25070304 0.59328496 1.02682531 +H 2.93253231 0.48656407 0.97883362 +H 2.52046251 -1.21832705 0.86761677 +H 3.05821562 -0.35340750 -0.61062878 +H 0.55259109 -0.80675370 -2.05838203 +H -1.53063083 -0.71043080 -2.13937640 +H -3.02918577 -0.00633987 -0.10715304 +H -1.75389493 1.07238019 1.88506126 +H 0.69136155 0.85798728 1.93673623 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.31894279 -0.03860298 0.03895458 +C 0.92549396 -0.21694221 0.16537070 +C 0.26748970 -0.77198273 -0.94538194 +C -1.07114935 -0.46020168 -1.22536755 +C -1.78273523 0.25976264 -0.24321361 +C -1.16641068 0.65949792 0.99481094 +C 0.19188231 0.53867364 1.21238804 +H 2.63787365 1.12665904 0.00721886 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.53625154 -0.17232695 0.17121519 +C 0.95281076 -0.07472659 0.12352641 +C 0.31735814 0.37676510 -1.09232187 +C -1.05567253 0.54016691 -1.16709054 +C -1.86630332 0.25300989 -0.10975348 +C -1.28758323 -0.35009378 1.01352978 +C 0.09890636 -0.56610924 1.05606842 +H 2.92405081 -1.04177713 0.80059737 +H 2.98619747 -0.23869242 -0.83523184 +H 2.75444984 0.83748692 0.46969524 +H 0.72367269 0.92295653 -2.00524831 +H -1.34077191 1.25422204 -1.92798615 +H -2.97050881 0.16641942 -0.15590928 +H -1.87055409 -0.89525372 1.78309298 +H 0.41878396 -1.08383250 1.92920649 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42142057 -0.22158110 0.18385153 +C 0.93468040 -0.13018142 0.01926113 +C 0.12394418 -0.59375101 1.04800856 +C -1.27113819 -0.40873104 1.01938891 +C -1.85973966 0.17631654 -0.13702665 +C -1.01462936 0.69039518 -1.04716647 +C 0.33874574 0.46071050 -1.13727272 +H 2.71120930 -1.30173576 0.22882631 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43845963 -0.30594888 0.25090265 +C 1.00185561 -0.11687190 0.05309160 +C 0.35750341 0.91059291 0.70343983 +C -1.07038736 1.04341459 0.66367406 +C -1.87576902 0.16039351 0.01427203 +C -1.31498814 -0.74356127 -0.93148565 +C 0.13811570 -0.94022787 -0.76094359 +H 2.91369390 0.34760594 0.96172553 +H 2.93625832 -1.30966008 0.11679128 +H 2.97296810 0.16070326 -0.63498515 +H 0.75861293 1.43348062 1.53751004 +H -1.49840999 1.90243328 1.21189809 +H -2.88469195 0.35634786 -0.15396442 +H -1.95562804 -1.34927142 -1.58840001 +H 0.63248807 -1.63328755 -1.36587012 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47688007 -0.23799960 0.21665317 +C 0.99176753 -0.11167400 0.05581443 +C 0.25075704 -0.64510769 -1.03633213 +C -1.16770315 -0.59009749 -1.01692200 +C -1.92902577 0.24125510 -0.16438803 +C -1.16506517 0.74077314 0.90332508 +C 0.22118069 0.62413985 0.99047172 +H 2.83491826 0.74223453 0.44849566 +H 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49176812 -0.10637839 -0.01543589 +C 1.02770746 0.09747074 0.04681953 +C 0.19466908 0.97033513 0.68829036 +C -1.24847281 1.00188982 0.64732718 +C -1.95827377 -0.06717224 -0.07168173 +C -1.12643921 -0.97680116 -0.65064043 +C 0.28891784 -0.91233242 -0.61068743 +H 2.95496297 0.40516692 0.79342407 +H 2.70650530 -1.17800963 0.15953326 +H 2.91364312 0.26016575 -0.93283206 +H 0.77342409 1.84029102 1.05839694 +H -1.50728071 1.69895720 1.35420048 +H -3.05522895 0.03032577 -0.22705078 +H -1.62881958 -1.52611709 -1.37948072 +H 0.77663159 -1.61313772 -1.23052943 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46093535 -0.04706266 0.15505196 +C 1.00267541 0.01480853 0.09349270 +C 0.21733581 -0.93723726 0.78025848 +C -1.21203768 -0.87863255 0.63023674 +C -1.93178666 0.06233088 -0.06806300 +C -1.14964068 0.93824965 -0.82818866 +C 0.27266151 0.85099894 -0.74732429 +H 2.98316383 -0.57866037 0.92302436 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41041017 -0.19773328 0.06482450 +C 0.91664165 -0.11837482 0.12689111 +C 0.14874572 -1.15542138 -0.47141939 +C -1.14880431 -0.95400953 -0.61473632 +C -1.81911111 0.21268882 -0.23498772 +C -1.09995186 1.24748659 0.38158742 +C 0.26054528 1.01937103 0.68492329 +H 2.70950127 -0.96059293 -0.59436452 +H 2.85992455 0.83803892 -0.08022081 +H 2.87383580 -0.49814829 1.05733407 +H 0.63678980 -2.19308901 -0.76019287 +H -1.59751678 -1.95880044 -0.78537631 +H -2.84414601 0.00830248 -0.03156762 +H -1.46283150 2.23011851 0.68494087 +H 0.77497786 1.89180481 1.25988102 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.50109792 -0.09479450 0.12221993 +C 0.96170878 0.06621476 0.07527745 +C 0.14364906 0.38858914 1.17364013 +C -1.27316010 0.40383986 1.01857591 +C -1.85142481 0.04230181 -0.16398899 +C -1.07559204 -0.36348671 -1.19055593 +C 0.27410829 -0.42418689 -1.05208981 +H 2.96401405 -0.16854288 -0.85924423 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45293045 -0.20219146 0.20442085 +C 0.94448435 -0.04374896 0.13254085 +C 0.06341689 -0.95993114 0.83004010 +C -1.30309951 -0.89405543 0.58877337 +C -1.86322570 0.17465135 -0.15908986 +C -1.01639652 1.01806080 -0.89264983 +C 0.37071109 0.92772061 -0.70312339 +H 2.94860888 0.06889797 -0.74692434 +H 2.98413873 0.39884552 0.93517405 +H 2.89269280 -1.16080248 0.25280428 +H 0.58082575 -1.83986926 1.35640407 +H -1.95041108 -1.52227414 1.18720913 +H -2.93819809 0.44369400 -0.17233273 +H -1.37566948 1.84127975 -1.53860915 +H 1.04275262 1.52707195 -1.28388524 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46797156 -0.05394105 0.21499699 +C 0.98153079 -0.05498469 0.06866218 +C 0.27322677 -0.70729285 -1.01753759 +C -1.12414896 -0.75848258 -0.97505164 +C -1.92101300 -0.01935780 -0.10123194 +C -1.18609631 0.81721318 0.77432412 +C 0.20082396 0.81805283 0.92841220 +H 2.64455819 0.24038792 1.24861348 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45657468 -0.02810341 0.16264573 +C 0.97007841 -0.05419582 0.04917882 +C 0.25074226 0.90287942 -0.66922390 +C -1.10453999 1.00245667 -0.84254408 +C -1.87380803 -0.01313770 -0.19348694 +C -1.19559586 -0.82364255 0.68347806 +C 0.17638768 -0.97465241 0.78480923 +H 2.82350230 0.34826890 1.22430754 +H 2.90407825 -0.96363568 0.11491733 +H 2.99858618 0.75408763 -0.55227774 +H 0.67777437 1.66235006 -1.34354091 +H -1.53292811 1.64177167 -1.55519235 +H -2.98347521 -0.18788028 -0.25536335 +H -1.75555730 -1.59234345 1.28118765 +H 0.68314612 -1.79970336 1.38627756 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46663904 -0.33808085 0.21598919 +C 0.99811202 -0.13251758 0.00199904 +C 0.26897144 -0.02820479 -1.12685132 +C -1.13116717 0.10314447 -1.22876358 +C -1.90924382 0.25942579 -0.14881103 +C -1.17436099 0.20072369 1.10348201 +C 0.14929029 -0.03024450 1.13344681 +H 3.02864957 0.49882543 -0.21561034 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44026875 -0.23591143 0.03024858 +C 0.92474145 0.01524251 0.14357553 +C 0.21534254 0.24741518 1.30752647 +C -1.24135017 0.23555131 1.12173629 +C -1.83687210 0.14770724 -0.12822227 +C -1.09255707 -0.09204032 -1.34220719 +C 0.29677343 -0.22685724 -1.11035848 +H 3.03794503 -0.31759852 0.91538417 +H 2.59973621 -1.18146348 -0.57471681 +H 2.77192140 0.72901762 -0.51753187 +H 0.82946551 0.26004732 2.22132874 +H -1.89581966 0.45651105 1.99580467 +H -2.90969777 0.17809165 -0.22942001 +H -1.71209145 -0.52825797 -2.09043550 +H 0.77780032 -0.68079805 -1.98541939 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42595124 -0.34683433 0.02966968 +C 0.96666616 -0.13475093 0.10517836 +C 0.02426996 -1.08875179 0.64587790 +C -1.36957312 -0.93138880 0.40659276 +C -1.84349382 0.26252642 -0.20050052 +C -0.91730791 1.27134788 -0.49269792 +C 0.39551020 1.02125740 -0.42765564 +H 3.11841249 -0.06100154 0.86032259 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43871903 -0.28269041 0.14399059 +C 0.94400090 -0.10207921 0.10904406 +C 0.34133685 1.19020259 -0.18118165 +C -1.01195633 1.29519999 -0.34344316 +C -1.84765279 0.18593358 -0.17139068 +C -1.27631223 -1.02242184 0.18608996 +C 0.08698342 -1.21485484 0.27917141 +H 2.67908216 -0.25025275 1.16323292 +H 2.73593569 -1.34318995 -0.25363651 +H 3.10644650 0.49656892 -0.34115237 +H 1.02736282 2.04754400 -0.43182212 +H -1.40398908 2.30202699 -0.71589136 +H -2.83722305 0.17749159 -0.56621343 +H -1.92635930 -1.81339824 0.32301089 +H 0.49011710 -2.20294070 0.55768383 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49543452 -0.13614856 0.05174588 +C 1.00581360 -0.05126267 0.17299339 +C 0.35227087 0.73192656 -0.79649615 +C -1.01572263 0.77601272 -1.01139903 +C -1.91923106 0.10690779 -0.17052436 +C -1.30812812 -0.65354228 0.81500936 +C 0.08780165 -0.74579293 0.97301829 +H 2.94988322 -0.98500407 0.70559973 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48695183 0.05733869 0.05555565 +C 1.00068474 -0.15613195 0.10148084 +C 0.22523570 -0.84141564 -0.87304974 +C -1.15666175 -0.53145111 -1.08180344 +C -1.81275463 0.37292877 -0.26741192 +C -1.27130675 0.60107380 0.96955830 +C 0.18404698 0.41934988 1.11932492 +H 2.63107514 0.88350856 0.74542087 +H 3.12726355 -0.84456855 0.46197894 +H 2.93990827 0.14970139 -0.96558684 +H 0.80233407 -1.47644770 -1.62487137 +H -1.60561609 -0.88666743 -1.95835793 +H -2.75858760 0.79698408 -0.59539533 +H -1.65336180 1.24454415 1.79712141 +H 0.61384082 1.06725645 1.85852838 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44588137 -0.22181661 0.11924287 +C 0.94415838 0.07554189 0.04931641 +C 0.32052922 -0.08840805 -1.18335307 +C -1.06155634 -0.20279928 -1.24099278 +C -1.87673604 0.03226918 -0.11533780 +C -1.22999108 0.19491763 1.16131771 +C 0.13396847 0.23874032 1.20723677 +H 2.99922562 -0.30081299 -0.87319136 +H 2.93081069 0.54533440 0.84119743 +H 2.57087851 -1.28809607 0.39671877 +H 0.81868267 0.24120259 -2.19753122 +H -1.55344093 -0.07396632 -2.12204027 +H -2.92210317 0.18099274 -0.21027277 +H -1.77772200 0.13486911 2.15179753 +H 0.79151553 0.22271390 2.04465365 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.37969160 0.00220276 0.25005567 +C 0.95823193 0.00292605 -0.10644444 +C 0.26637581 -1.14037359 -0.58564174 +C -1.17593920 -1.11562729 -0.56706119 +C -1.76462579 -0.05327131 0.17688926 +C -1.17435193 1.11580896 0.48765385 +C 0.21390945 1.19985759 0.23009372 +H 2.83104658 0.96952325 0.01435799 +H 2.38636684 -0.19285057 1.28489780 +H 3.04883909 -0.80110514 -0.10752509 +H 0.84893495 -1.97963154 -0.89325690 +H -1.83876228 -1.88127995 -0.71173090 +H -2.67493320 -0.27829480 0.72314370 +H -1.83547175 1.83772945 0.80077368 +H 0.76963967 2.18979192 0.25390291 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43771601 -0.14078844 0.13622341 +C 0.94690740 -0.09530409 0.06399503 +C 0.25313899 0.84774637 0.79173911 +C -1.15094543 1.04330683 0.68530399 +C -1.80565655 0.26271221 -0.12987249 +C -1.17647684 -0.77069831 -0.85928047 +C 0.15144311 -1.07367122 -0.69154704 +H 2.79144001 -0.39090776 -0.89767778 +H 2.95048833 0.77934039 0.46989444 +H 2.74883032 -1.16115844 0.64373857 +H 0.92978239 1.44946182 1.39060509 +H -1.49837792 1.69533265 1.44830978 +H -2.83476067 0.32532090 -0.46977201 +H -1.66742158 -1.67279768 -1.37611806 +H 0.67770511 -1.89689052 -1.16729844 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49559665 -0.20918390 0.13641040 +C 0.97931939 -0.12550889 0.18009414 +C 0.24507757 -0.67802423 -0.88375318 +C -1.15411139 -0.51608503 -1.15235257 +C -1.87275708 0.08633220 -0.13184138 +C -1.18877590 0.72975731 0.88604790 +C 0.20887911 0.70226407 1.00302529 +H 2.77493834 -1.34136355 0.15594943 +H 2.86923027 0.31238577 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2.48677754 -0.32081047 0.11820953 +C 0.92432040 -0.05483768 0.13179983 +C 0.40778610 0.50924975 -1.00100648 +C -0.97310603 0.50832778 -1.24477196 +C -1.94189906 0.10038846 -0.17593212 +C -1.30839586 -0.27909383 1.00515294 +C 0.08719948 -0.41589865 1.17586911 +H 2.90893841 -1.22375989 -0.38502955 +H 2.85392404 0.46610001 -0.54145235 +H 2.87705755 -0.29429230 1.12540019 +H 1.12852013 0.86228335 -1.69135046 +H -1.52435863 0.93681723 -2.13426876 +H -3.05870223 0.25225851 -0.33798355 +H -1.96750784 -0.70159727 1.73496222 +H 0.56337321 -0.86055088 2.11936378 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39583397 -0.28511572 0.09756845 +C 0.94701248 -0.00527637 0.10528176 +C 0.33202332 0.88542897 -0.73761034 +C -0.97975773 1.02076805 -0.87673330 +C -1.80847740 0.11254975 -0.21613367 +C -1.28619170 -0.80961972 0.76823997 +C 0.09439128 -0.84658998 0.87399852 +H 2.88386178 -0.88542026 -0.75464451 +H 2.92572761 0.70599687 0.06756829 +H 2.70963526 -0.95603055 0.87403697 +H 0.88855630 1.43470550 -1.56199777 +H -1.49120367 1.56299257 -1.68307245 +H -2.90822196 0.18391322 -0.34377235 +H -1.83835530 -1.46166694 1.51725125 +H 0.46644235 -1.44298375 1.71122813 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39210677 -0.36885446 0.24119455 +C 1.00632179 0.14395949 0.00984961 +C 0.25848734 -0.01968012 -1.18081892 +C -1.08836114 -0.20628957 -1.25710773 +C -1.87229276 -0.02190328 -0.13757072 +C -1.19420135 0.27854317 1.06713676 +C 0.20618267 0.36044291 1.20528603 +H 2.53285098 -1.43660748 0.47402272 +H 2.93386769 -0.05525773 -0.67644632 +H 2.88870525 0.11957904 1.13815868 +H 0.77695715 -0.34186384 -2.05634475 +H -1.66124690 -0.61836696 -2.15334725 +H -2.91027474 -0.29998195 -0.07930719 +H -1.94316435 0.26144868 1.88602793 +H 0.85896480 0.39157221 2.08794284 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39818883 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0.17102210 +C 0.92743498 -0.01554419 -0.07024029 +C 0.22645430 1.26854265 -0.20597906 +C -1.12122107 1.18314278 -0.05350364 +C -1.85328889 -0.03187906 0.01000312 +C -1.14197111 -1.21189654 0.09685042 +C 0.25839838 -1.16012394 0.00706247 +H 2.81356955 0.16570486 1.17696464 +H 2.80866623 -0.98777753 -0.14958876 +H 2.84474802 0.66375136 -0.64152944 +H 0.84038705 2.13242149 -0.32068506 +H -1.80174839 2.05717468 0.04446500 +H -2.99884748 -0.16390739 0.19164155 +H -1.76241171 -2.08334160 0.06718320 +H 0.77442884 -2.15778899 0.16591775 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48538375 -0.06765515 0.13626190 +C 0.95802701 -0.00262340 0.00454034 +C 0.26901433 1.05218542 -0.50237489 +C -1.09253073 1.06248152 -0.64475262 +C -1.89655757 -0.04840914 -0.25861439 +C -1.18160331 -1.00156701 0.52249110 +C 0.15988171 -0.97402060 0.72028255 +H 2.64426446 -1.04214239 -0.22299553 +H 2.97232652 0.74326849 -0.35965061 +H 2.84134364 -0.07914551 1.16419053 +H 0.74923360 1.83434653 -1.10737014 +H -1.62048221 1.82421124 -1.14704204 +H -2.93618774 -0.01051292 -0.26107985 +H -1.74653113 -1.82593989 0.93389213 +H 0.65167230 -1.68588316 1.26489627 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43761396 -0.20882465 0.14219993 +C 0.97910231 -0.09448394 0.02251576 +C 0.38390693 1.08336782 -0.38135496 +C -0.98915565 1.14569390 -0.58138478 +C -1.89731991 0.24114051 -0.10422123 +C -1.31662428 -0.97017664 0.50171697 +C 0.10320226 -1.16988206 0.41546115 +H 2.90530205 0.54894125 -0.39596906 +H 2.82881880 0.00934179 1.20897269 +H 2.83382416 -1.16592026 -0.12666498 +H 0.99675798 1.70065427 -0.94385934 +H -1.47568059 2.02253413 -1.05283606 +H -2.95378566 0.45908982 -0.34962431 +H -1.98058915 -1.77087188 0.60180074 +H 0.41159421 -2.12234426 0.88094777 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.53115129 -0.28845021 0.12874331 +C 0.97289902 -0.15169977 0.05967410 +C 0.14379857 -0.60083812 -1.01988459 +C -1.18001807 -0.30737954 -1.22044587 +C -1.85663593 0.29374260 -0.10112880 +C -1.18718958 0.64460880 1.02714801 +C 0.26669562 0.45598245 1.08606374 +H 2.85790300 -0.47594613 -0.88367069 +H 3.01114392 0.56289893 0.55247235 +H 2.69735789 -1.14498210 0.85779792 +H 0.54373717 -1.10364151 -1.82817268 +H -1.63878953 -0.67488557 -2.09930253 +H -3.01546454 0.41205722 -0.07617454 +H -1.64304554 0.99321920 2.04776001 +H 0.87285173 0.88473380 1.90461755 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49229002 -0.10970655 0.12944542 +C 0.95653909 -0.15382472 0.17663968 +C 0.31845617 1.04500091 -0.29988927 +C -1.02689123 1.26540005 -0.44971424 +C -1.89622760 0.18306103 -0.18645336 +C -1.26705754 -1.01916385 0.16071239 +C 0.14384042 -1.23163736 0.46164259 +H 2.50917602 0.94053948 0.32350573 +H 2.87456441 -0.72772157 0.94569439 +H 3.04879332 -0.30251366 -0.87877083 +H 0.98026001 1.88404012 -0.56385356 +H -1.48974657 2.30407500 -0.46645689 +H -2.97099996 0.13882591 -0.52010214 +H -2.02970076 -1.79634941 0.28121480 +H 0.40290669 -2.19101071 0.97023928 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45366836 -0.14114609 0.11832074 +C 0.92189360 -0.11580224 0.09168685 +C 0.12230383 -1.19646394 -0.34965208 +C -1.25834846 -1.12243676 -0.34240031 +C -1.83321154 0.14987250 -0.08626963 +C -1.05444944 1.30188704 0.22013886 +C 0.32586348 1.11114740 0.39262673 +H 2.79330397 0.12733287 1.09366679 +H 2.91160297 -1.03037632 -0.32581511 +H 2.75026464 0.57626665 -0.69486666 +H 0.62859666 -1.99234259 -0.85400730 +H -1.81916142 -1.95133257 -0.89355093 +H -2.91245222 0.27893728 -0.24956341 +H -1.45911241 2.24971080 0.54152811 +H 0.94733620 1.89721453 0.85363317 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.50896811 -0.18185748 0.21793012 +C 0.95239419 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1.18999398 -1.62763309 +H -1.49972618 1.48173261 -1.78655481 +H -2.94068146 0.52552569 -0.00151920 +H -1.96858656 -1.26333702 1.57727373 +H 0.55079001 -1.75154281 1.47636700 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42464519 -0.14748381 0.11351274 +C 0.98159462 -0.11467124 0.01192260 +C 0.13606097 -1.04441082 0.76691520 +C -1.25093341 -0.74574214 0.76263183 +C -1.82805216 0.19737954 -0.01452211 +C -1.08347797 1.01339829 -0.83354634 +C 0.32557970 0.87470806 -0.80211383 +H 2.92323899 -1.08142102 -0.30064255 +H 2.84325099 0.77451181 -0.33610588 +H 2.84303141 -0.24524988 1.14347851 +H 0.42307702 -1.94287109 1.27380013 +H -2.09047437 -1.45813942 1.04984510 +H -2.84608674 0.28267568 -0.00946100 +H -1.55942786 1.73565781 -1.43595421 +H 0.97373003 1.54067802 -1.44145048 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49369931 -0.29018170 0.10476112 +C 1.01673436 -0.06745728 0.14065927 +C 0.10059580 -0.95917022 0.78496218 +C -1.30710244 -0.84146923 0.59026742 +C -1.88913798 0.21337806 -0.23827076 +C -1.01279855 1.05885756 -0.85422653 +C 0.28279468 0.93086267 -0.53221405 +H 2.75998425 -0.29392764 -0.98096937 +H 3.15555215 0.42179543 0.62097710 +H 2.84884644 -1.26292729 0.58923358 +H 0.38064733 -1.80395496 1.41312301 +H -1.95326281 -1.65300333 0.99437124 +H -3.06083822 0.25045887 -0.31701872 +H -1.26712048 2.04537225 -1.31528389 +H 0.89237916 1.76330066 -0.95532918 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46861124 -0.15315019 0.15550686 +C 0.98358810 -0.09786556 -0.04955553 +C 0.11617487 -1.05492115 0.60881531 +C -1.24256814 -0.84825206 0.74425727 +C -1.80298150 0.21755598 0.03793173 +C -1.05652678 1.05702305 -0.78824031 +C 0.28418732 0.87085980 -0.72432691 +H 2.52267790 -0.75191760 1.01230824 +H 3.03135777 -0.42391750 -0.67923439 +H 2.55897355 0.85611409 0.38978350 +H 0.53577667 -1.93229258 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0.39662442 1.11159861 -0.29932392 +C -1.00946057 1.28784347 -0.33579236 +C -1.84150290 0.20585947 -0.14171909 +C -1.32741106 -1.09415400 0.24243356 +C 0.02498848 -1.22323072 0.31898177 +H 2.81147599 0.36421487 1.08779132 +H 2.99618292 -1.22164607 0.12353932 +H 2.91490936 0.53189170 -0.61598015 +H 1.09462738 1.94002652 -0.44278604 +H -1.40184784 2.23966885 -0.74431050 +H -2.85806346 0.50397074 -0.28779590 +H -1.93509078 -1.85757923 0.72479975 +H 0.41421369 -2.28452849 0.24534278 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.50987864 -0.21252550 0.16182965 +C 0.95643193 -0.09323459 0.10604221 +C 0.40756619 1.12911558 -0.34163228 +C -1.02249300 1.23834908 -0.38289133 +C -1.88537788 0.22351865 -0.05166854 +C -1.34426320 -1.04619837 0.19990106 +C 0.06951281 -1.22930002 0.32299408 +H 2.90203786 -0.36520302 1.13174486 +H 2.73092437 -0.95902264 -0.59721887 +H 2.88136292 0.79030824 -0.20884216 +H 1.09150803 1.87851405 -0.61410511 +H 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0.11413058 -0.07207736 +C -1.09615171 0.74236327 -1.08692384 +C 0.29012394 0.61221135 -1.06154335 +H 2.86502934 0.40642172 0.93180561 +H 2.92550445 -1.16597795 0.23056684 +H 2.91698360 0.14324924 -0.83318317 +H 0.59656882 -1.28709853 1.79886520 +H -1.85102463 -0.88620514 1.77866638 +H -2.85522151 -0.00772140 -0.09376749 +H -1.50388432 1.35469687 -1.88858759 +H 0.85117412 1.36072350 -1.66963601 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.52702308 -0.20087044 0.14972311 +C 0.93421209 -0.08046046 0.01028549 +C 0.21188657 -0.55277151 -1.10186303 +C -1.20683718 -0.52102906 -1.10098052 +C -1.88939774 0.19961986 -0.09884583 +C -1.14777231 0.67036283 1.02676702 +C 0.24969941 0.53463888 1.09525800 +H 2.87031889 -0.83364171 -0.63898057 +H 2.93898916 0.74502367 0.00170730 +H 2.93487215 -0.71720427 1.06611383 +H 0.70565397 -1.05149353 -1.99701774 +H -1.67506886 -1.02833128 -1.98155141 +H -3.00869083 0.20046552 0.03360327 +H -1.71322489 1.32866204 1.75310910 +H 0.77449179 0.76798284 1.99794376 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49059105 -0.05008303 0.16791356 +C 1.00127554 -0.00215169 -0.07458380 +C 0.26156291 0.53733557 1.03969538 +C -1.17925596 0.49836695 1.13072109 +C -1.89860344 -0.04516531 -0.01182073 +C -1.20760679 -0.51341087 -1.14779425 +C 0.20031361 -0.42023131 -1.14493144 +H 2.97800827 -0.23297437 -0.77670389 +H 2.81405330 0.94366676 0.45923308 +H 2.75161433 -0.89270300 0.87840790 +H 0.80770290 1.01756704 1.84873235 +H -1.60859513 0.91445315 2.03288531 +H -2.98492360 0.01748436 0.01142126 +H -1.62432957 -0.87222648 -2.13031840 +H 0.81937146 -0.94960874 -1.83676922 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48793936 -0.23164424 0.04666452 +C 0.90329826 -0.16560508 0.12429249 +C 0.10454299 -1.09047496 -0.60048276 +C -1.21917129 -0.77514958 -0.86056143 +C -1.84347606 0.28641531 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1.06359243 1.74293363 0.99550700 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44332266 -0.16324373 0.15728272 +C 0.90358680 -0.17840885 0.06013916 +C 0.18484914 0.33867633 1.10667551 +C -1.22165263 0.63511515 1.02178180 +C -1.85099053 0.29045734 -0.10444612 +C -1.05732477 -0.35801893 -1.16409218 +C 0.27867547 -0.57370603 -1.06900823 +H 2.82311463 -0.21100710 1.20425928 +H 2.88518596 -0.95921057 -0.44775796 +H 2.73741293 0.76626199 -0.19845009 +H 0.59620225 0.64871192 2.12118578 +H -1.69964743 1.15574241 1.81297278 +H -2.92497206 0.14273427 -0.33142984 +H -1.45553339 -0.73401970 -2.14681530 +H 0.84589285 -0.69924343 -2.11254883 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.50150084 -0.35233718 0.19328187 +C 0.94073200 -0.14077400 0.01291314 +C 0.08651721 -1.10389280 -0.51406699 +C -1.31605768 -0.94699359 -0.52478880 +C -1.88842285 0.21851246 -0.08072468 +C -1.00749803 1.26545370 0.32807252 +C 0.37774646 1.10896480 0.55108243 +H 2.96886230 0.53535587 0.45951244 +H 2.59986043 -1.01156926 1.03858030 +H 2.92138505 -0.76490009 -0.76129413 +H 0.58063567 -1.90263879 -1.05020154 +H -1.86350584 -1.75626826 -0.95487022 +H -3.07356596 0.22558904 -0.04294626 +H -1.44911134 2.14628291 0.64729941 +H 0.95565039 1.94624519 1.07252192 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.50042844 -0.27141860 0.12434182 +C 0.97846335 -0.08338353 0.10829020 +C 0.37133634 0.66436410 -0.89122999 +C -1.02313745 0.82914305 -1.01445472 +C -1.95838106 0.19806919 -0.15599880 +C -1.31162584 -0.65973085 0.85786289 +C 0.08033534 -0.66980296 0.96224821 +H 2.78540373 0.34066880 -0.70241678 +H 3.15404201 0.40393913 0.81286597 +H 3.02840328 -1.28927696 -0.08878279 +H 1.07708442 1.15979099 -1.53844905 +H -1.30572212 1.64107800 -1.70129442 +H -3.04864144 0.24288374 -0.07394722 +H -1.85043800 -1.24007952 1.60092485 +H 0.48047468 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0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48025966 -0.13557631 0.09061704 +C 0.91754460 -0.05286630 0.20902410 +C 0.11076343 -1.20188653 0.34487674 +C -1.27649808 -1.09799230 0.00778648 +C -1.83721232 0.09194358 -0.25645471 +C -1.03279626 1.26008415 -0.22065189 +C 0.31907874 1.16719580 -0.16014878 +H 2.81231594 -0.93405491 0.75342727 +H 2.78416109 -0.28985924 -0.95376271 +H 2.96926832 0.68623054 0.57378942 +H 0.48919594 -2.18867755 0.45706609 +H -1.93287599 -1.94742465 0.20260310 +H -2.81050944 0.05192145 -0.45503631 +H -1.44574165 2.22130346 -0.59664947 +H 0.93381172 2.03352094 -0.16005389 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.50265050 -0.14127925 0.10921287 +C 0.96154940 -0.13640793 0.08819869 +C 0.28819707 0.63246763 1.02937341 +C -1.16829491 0.78982729 0.95855606 +C -1.89932454 0.14865234 -0.14972673 +C -1.19337142 -0.56821901 -1.12418342 +C 0.18191516 -0.73888844 -0.89576173 +H 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30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.50111604 -0.15573120 0.18509886 +C 0.95712548 -0.14546198 0.04768432 +C 0.29024208 1.10316420 0.41301632 +C -1.07766199 1.28183758 0.29263997 +C -1.86315584 0.21757166 -0.13703403 +C -1.30010891 -1.03112376 -0.43240330 +C 0.14070457 -1.22320771 -0.35843921 +H 2.84873009 -1.12261343 0.59414804 +H 2.88121486 -0.31406748 -0.86249530 +H 3.16190624 0.59371775 0.58524811 +H 0.92055452 1.97361219 0.69213957 +H -1.49252403 2.28617334 0.40210864 +H -2.96648550 0.19751386 -0.36385491 +H -1.76810968 -1.98825634 -0.51640207 +H 0.60612184 -2.18552518 -0.65605205 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.37561131 0.04579434 0.07149694 +C 0.92435914 -0.08998316 -0.03609611 +C 0.25552705 1.17189550 0.22837257 +C -1.12131393 1.21801138 0.26775289 +C -1.86404395 -0.00338409 -0.03716001 +C -1.14090312 -1.15017772 -0.23145469 +C 0.25621313 -1.19088674 -0.30859149 +H 2.85379100 0.50988042 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40475941 -0.05440048 0.12011424 +C 0.92176670 -0.07123387 0.01480922 +C 0.13777952 -0.21172825 1.20827544 +C -1.24145114 -0.04537480 1.15105808 +C -1.79057193 0.21423103 -0.04612179 +C -1.04437315 0.13374080 -1.27870655 +C 0.31929249 -0.01080002 -1.20574081 +H 2.85408974 -1.09144175 0.16161263 +H 2.76929235 0.40485844 -0.74669617 +H 2.70307994 0.50414711 1.11136544 +H 0.59148312 -0.15473936 2.17970133 +H -1.83115864 0.01978912 2.09839988 +H -2.81388569 0.41724768 -0.13250466 +H -1.65669870 0.33309087 -2.14865971 +H 0.87286687 0.11120307 -2.08981085 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.55007458 -0.06266354 0.08296342 +C 0.97230476 0.05538623 0.07998544 +C 0.21400641 -1.13118994 0.15604807 +C -1.17151201 -1.22473300 0.02484252 +C -1.92416263 0.01569891 -0.08973253 +C -1.21560383 1.17370152 -0.19501112 +C 0.24559931 1.22045469 -0.06737920 +H 2.64309216 -1.09475422 -0.38775650 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45860648 -0.25578514 0.24657008 +C 0.97727728 -0.06121873 0.02994519 +C 0.32450277 0.34614441 -1.14812529 +C -1.12360489 0.31375203 -1.25669301 +C -1.85593712 0.11188867 -0.11429413 +C -1.24893999 -0.26379511 1.04501379 +C 0.15097338 -0.12007963 1.18241870 +H 2.79275584 -1.03784180 -0.40568700 +H 3.01303339 0.61759347 -0.17783496 +H 2.76560426 -0.52068806 1.23490489 +H 0.82195175 0.43477783 -2.06164050 +H -1.65105379 0.41191560 -2.15647650 +H -2.89635229 0.08955430 -0.25672829 +H -1.80286181 -0.47807133 1.90371192 +H 0.73583937 -0.36097625 2.10116243 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47582626 -0.10513678 0.20544747 +C 0.95617831 -0.12114799 0.01295031 +C 0.37866026 1.13744020 -0.27554435 +C -0.99205446 1.25687838 -0.36891431 +C -1.84576488 0.07621442 -0.24621192 +C -1.31923723 -1.08694053 0.26519519 +C 0.06127953 -1.12763321 0.34907705 +H 2.80056214 0.89907336 -0.00562743 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.54533887 -0.07572314 0.20651788 +C 0.97946441 -0.04583462 0.02486703 +C 0.18644291 1.15084279 0.32105660 +C -1.16016114 1.17686880 0.31339419 +C -1.86918700 0.05996600 -0.10852351 +C -1.18154418 -1.11892188 -0.43291348 +C 0.19967259 -1.14633715 -0.32643563 +H 2.94083261 0.56167537 -0.65485507 +H 2.72139502 0.41844684 1.17145765 +H 2.89037418 -1.04699504 0.24532691 +H 0.74563670 2.05554461 0.35608396 +H -1.78949690 2.09234166 0.49727237 +H -2.98692155 0.02958281 -0.38862410 +H -1.63118541 -2.04671717 -0.81285077 +H 0.68393624 -2.07294321 -0.38883066 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45012403 -0.04438579 0.15214550 +C 0.98092109 -0.00359582 0.08072636 +C 0.12632844 -0.36819926 1.17135787 +C -1.27113581 -0.34107712 1.03800368 +C -1.91912985 0.11157238 -0.15141205 +C -1.01392102 0.41396993 -1.14560056 +C 0.31636006 0.20624439 -1.16043961 +H 2.90959668 0.81324863 -0.36508247 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48227096 0.14081585 0.10452743 +C 0.94792408 -0.03308025 -0.06569725 +C 0.20638022 0.13155724 -1.20468533 +C -1.16174483 0.24207433 -1.20054138 +C -1.88093042 0.00254583 0.01348892 +C -1.13411129 -0.22051787 1.19227409 +C 0.24297592 -0.30167022 1.14276123 +H 2.65995812 0.00516551 1.15996706 +H 2.96428108 -0.78241128 -0.34614414 +H 2.84385371 1.12431979 -0.23787773 +H 0.67256939 0.30470914 -2.15149784 +H -1.72373831 0.42951626 -2.12740183 +H -2.96799016 0.34951594 -0.21396798 +H -1.72114134 -0.20328163 2.14563537 +H 0.81415123 -0.77025282 1.98496306 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48464417 -0.07916612 0.20978977 +C 1.02632260 0.06930236 0.04382068 +C 0.29449770 -0.74130857 -0.92375547 +C -1.11824310 -0.80390924 -0.96787488 +C -1.87645996 0.02628081 -0.10429952 +C -1.28045928 0.76777536 0.83629978 +C 0.14871845 0.77247727 0.88634461 +H 2.89498663 -0.12534951 1.23308146 +H 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.54103661 0.01328550 0.07426914 +C 1.00331056 0.05353869 -0.06012876 +C 0.23117650 0.97797370 0.59015375 +C -1.16222346 0.85361993 0.81452620 +C -1.95244002 0.00562397 0.01737674 +C -1.16577995 -0.93177724 -0.74821496 +C 0.20379677 -0.95331734 -0.69819909 +H 2.72679138 -0.89071769 0.63909537 +H 3.01706004 -0.29965681 -0.87311876 +H 2.90935779 1.09957469 0.36621433 +H 0.53071380 1.82620835 1.22589326 +H -1.59848392 1.60857785 1.41897595 +H -3.04091144 0.07517099 -0.12087951 +H -1.62872958 -1.87715292 -1.22854531 +H 0.67246962 -1.76659048 -1.30517995 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.33131623 -0.02694669 0.10777570 +C 0.91862035 -0.02535417 0.08575397 +C 0.26534319 -1.17445219 -0.41002885 +C -1.10526049 -1.17543733 -0.51463836 +C -1.81070602 0.01976292 -0.17477244 +C -1.17359471 1.22286081 0.28886381 +C 0.25642124 1.17000508 0.53368199 +H 2.95862412 -0.86308771 -0.45507541 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.37717414 -0.23345020 0.16241954 +C 0.92852098 -0.15200873 -0.00178307 +C 0.32851896 1.01086688 0.53538030 +C -1.04439270 1.21318781 0.51632124 +C -1.83353567 0.24626295 -0.07943371 +C -1.23624897 -0.88784248 -0.65893579 +C 0.16588125 -1.15645707 -0.56309491 +H 2.71679449 0.44360888 0.98072839 +H 2.63135982 -1.24725413 0.57674837 +H 2.92512608 -0.09369660 -0.73975343 +H 1.01692998 1.79805410 0.85943049 +H -1.35425103 2.01331472 1.15977395 +H -2.92042923 0.36968508 -0.01474125 +H -1.91669393 -1.72437191 -0.96690410 +H 0.64385390 -2.04145551 -0.79253674 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.51129866 -0.15166801 0.15746216 +C 0.97286284 -0.05406350 -0.00777912 +C 0.20135650 -1.06982553 -0.48727778 +C -1.17463315 -1.06360996 -0.49351060 +C -1.92730522 0.09875506 -0.11915559 +C -1.12473667 1.14881039 0.39133570 +C 0.24163143 1.12135816 0.54844666 +H 2.77855325 -1.11156094 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43323421 -0.28465289 0.21183875 +C 0.92626905 -0.04776123 0.06439028 +C 0.13064761 -0.97703898 0.73833925 +C -1.27112544 -0.86660409 0.53613943 +C -1.84609151 0.22546741 -0.03922024 +C -1.01316655 1.06109655 -0.82217324 +C 0.32964033 0.92242342 -0.76833475 +H 2.59132171 -1.05244827 1.03224230 +H 3.01413965 -0.51713544 -0.66761380 +H 2.93668866 0.57996458 0.59520262 +H 0.52206135 -1.77330935 1.34082639 +H -1.87057507 -1.67386007 1.06900597 +H -2.89793873 0.40762258 0.23184589 +H -1.43533134 1.92628562 -1.33746994 +H 0.84073836 1.71167266 -1.32171476 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40434361 -0.21927337 0.19207518 +C 0.92546088 -0.08123768 0.07880929 +C 0.08852546 -1.18777096 0.02903649 +C -1.30526602 -1.15907300 0.00704992 +C -1.80255258 0.13525219 -0.11809237 +C -0.99403489 1.30292249 -0.22854733 +C 0.36520901 1.22889078 0.04183600 +H 2.93189120 0.11861116 1.08806527 +H 2.60363626 -1.27607322 0.13913061 +H 2.92168331 0.23705456 -0.66464818 +H 0.76463479 -2.10240078 -0.12339990 +H -2.07598853 -1.94363225 0.10150698 +H -2.90420246 0.33876130 -0.20622744 +H -1.54429328 2.31693649 -0.42202240 +H 1.09576344 2.07706356 0.06247935 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42285538 -0.24073678 0.08711243 +C 0.94014853 0.00751703 -0.02680706 +C 0.22089370 -0.55626899 -1.06099999 +C -1.13847744 -0.58128357 -1.02929997 +C -1.85830939 0.16586617 -0.09681062 +C -1.14900112 0.71580338 1.05093217 +C 0.24421422 0.61860031 1.05136800 +H 2.74008942 -1.30873513 0.16998447 +H 2.93482661 0.08043974 -0.82251751 +H 2.89072633 0.19432485 0.95281386 +H 0.77795690 -1.25607431 -1.83575749 +H -1.70711017 -1.11449778 -1.86822104 +H -2.91688490 0.12306887 -0.16132066 +H -1.77516079 0.94099200 1.92838657 +H 0.84107500 0.79856932 1.92934501 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46785331 -0.21683960 0.11994724 +C 0.94406790 -0.08549121 -0.03451018 +C 0.16704345 -1.25183511 0.21899091 +C -1.24553490 -1.03910446 0.29339981 +C -1.82803810 0.14180499 -0.13729951 +C -1.05912626 1.29056680 -0.33755794 +C 0.26310036 1.19062984 -0.21436608 +H 2.75941753 0.68201923 0.68348271 +H 2.81347680 -1.03221738 0.75044453 +H 3.07844543 -0.38749790 -0.81111354 +H 0.47890195 -2.35066271 0.30561513 +H -1.88544917 -1.98359418 0.76034224 +H -2.92290521 0.24745762 -0.03348372 +H -1.47536075 2.28771400 -0.46878028 +H 0.61675596 2.18369460 -0.09671930 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41246104 -0.35862952 0.18157724 +C 1.01184022 -0.06168182 0.15156122 +C 0.12676542 -0.18046583 1.23907757 +C -1.27314150 0.07865477 1.07669485 +C -1.87518787 0.10144639 -0.19343714 +C -1.03725541 0.22602729 -1.24495661 +C 0.33199811 0.27824798 -1.19875753 +H 2.62720609 -1.16212487 -0.57577544 +H 2.96915889 0.49248204 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2.43517828 -0.24238952 0.29430106 +C 0.93579823 -0.08901431 -0.00017651 +C 0.18404724 -1.10707486 -0.54814804 +C -1.22787559 -0.95165062 -0.69901186 +C -1.85000229 0.07000477 0.01393229 +C -1.07048512 1.18839872 0.42294967 +C 0.28313524 1.16343927 0.45826554 +H 2.82138872 -0.97562236 -0.48411414 +H 2.95947266 0.69119877 0.33980849 +H 2.61091709 -0.72889572 1.25115871 +H 0.57374203 -2.00626540 -0.91160339 +H -1.81713939 -1.73744071 -1.21223044 +H -2.91732788 0.19967124 0.13770656 +H -1.43403947 2.19616437 0.79190016 +H 0.89946610 1.98448098 0.77787858 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48270559 -0.10769116 0.08605427 +C 0.99194348 -0.15850040 0.01043999 +C 0.13739160 -1.13683629 0.62021339 +C -1.28440356 -0.96752214 0.48429111 +C -1.87447023 0.20460780 -0.03497748 +C -1.03470802 1.17589819 -0.60090166 +C 0.29941738 0.98896521 -0.52441335 +H 2.81303072 -1.01779115 -0.35687789 +H 2.78729796 0.65555954 -0.67553413 +H 2.89640594 0.05829836 1.14291120 +H 0.36909407 -2.07875299 0.98789692 +H -2.05057645 -1.67603493 0.69944066 +H -2.99050927 0.33130407 -0.17975809 +H -1.46253240 1.85223031 -1.27624762 +H 0.99966329 1.88923371 -0.82618237 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45430899 -0.27005145 0.21616286 +C 1.00563955 -0.18373811 -0.03403758 +C 0.26077345 0.92714339 0.68081462 +C -1.09294498 1.10257506 0.69112384 +C -1.88561654 0.17590301 -0.03282196 +C -1.25612783 -0.78412461 -0.77645838 +C 0.17835346 -0.94586593 -0.76105452 +H 2.61257219 -0.57286131 1.26856816 +H 2.90833092 -0.97268796 -0.44522557 +H 3.16320658 0.58684784 0.04623625 +H 0.88520700 1.44872928 1.41456735 +H -1.32374132 2.05187273 1.17201507 +H -2.94209099 0.22593515 -0.24872306 +H -1.82139385 -1.28938174 -1.61554801 +H 0.51717567 -1.73752558 -1.39729381 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46667123 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0.46127766 0.59816277 +H 0.63944888 0.49156183 2.13313293 +H -1.71030068 0.65920544 2.12009311 +H -2.91123366 -0.13643534 -0.20218910 +H -1.62260640 -0.22543308 -2.22122478 +H 0.95893538 -0.36993623 -2.05401516 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45270658 -0.26796967 0.14964594 +C 0.92365378 -0.05409505 0.12902901 +C 0.38098988 1.18932498 0.17737028 +C -1.01477671 1.34196699 -0.08914405 +C -1.87032318 0.20774744 -0.10392742 +C -1.29495311 -1.13657570 -0.20596831 +C 0.08781387 -1.23858154 -0.02364458 +H 2.95808792 0.65540022 0.06343383 +H 2.72605538 -0.70376998 1.08504057 +H 2.73978543 -0.96616340 -0.72778624 +H 1.04665315 2.09993267 0.33061561 +H -1.43999827 2.25824761 -0.09318525 +H -2.85897946 0.45771685 -0.37427732 +H -1.72791195 -2.09814858 -0.42171496 +H 0.54693162 -2.20032406 -0.25894877 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43046212 -0.05043544 0.15076005 +C 0.99630767 -0.02844689 0.09156790 +C 0.20607825 -1.21138871 0.01163107 +C -1.18926060 -1.19796038 -0.17987846 +C -1.90422142 0.08022899 -0.14470740 +C -1.09008753 1.24793684 -0.00828555 +C 0.24603741 1.17754054 0.09982515 +H 2.74741125 0.06576856 -0.98793566 +H 3.00268412 0.63790852 0.81325686 +H 2.67967582 -1.00381207 0.47705328 +H 0.65795898 -2.23347640 -0.03808845 +H -1.71320796 -2.09767032 -0.36556515 +H -2.95120263 0.11205518 -0.30937588 +H -1.51167560 2.22433066 0.07812492 +H 0.71905887 2.08785462 0.08404024 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48074794 -0.28821322 0.18539745 +C 1.00582778 -0.14478593 0.09484158 +C 0.30815202 -0.70157290 -0.99173057 +C -1.15060437 -0.68015051 -1.00644279 +C -1.96483052 0.14688393 -0.04154599 +C -1.20254016 0.92390507 0.84742141 +C 0.17997639 0.71875542 0.95186365 +H 2.68056417 -1.35224628 0.06812597 +H 3.09203172 0.39481702 -0.56653905 +H 2.78924203 -0.02399272 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0.95430470 -0.08078349 0.17113426 +C 0.30322963 1.08908892 0.61860597 +C -1.12645125 1.15327537 0.47782457 +C -1.89157593 0.13836706 -0.25834689 +C -1.19118679 -0.94171131 -0.66630185 +C 0.17096941 -1.17481542 -0.49109122 +H 2.81566715 -0.31814000 -0.94764805 +H 3.11895704 0.71286309 0.55177957 +H 2.77213788 -1.02342975 0.70039386 +H 0.77056146 1.98209083 1.00045681 +H -1.62810469 1.99402523 1.01409495 +H -2.97278619 0.10227420 -0.35897213 +H -1.56801295 -1.78019059 -1.25266778 +H 0.54499382 -2.15633965 -0.69345158 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.37191033 -0.25824916 0.21079104 +C 0.92696989 -0.01872044 0.04902666 +C 0.21604551 0.52958679 1.08351791 +C -1.12592161 0.60229123 1.01886237 +C -1.81509447 0.12608434 -0.14231005 +C -1.15065968 -0.37125671 -1.21163058 +C 0.26124105 -0.54715014 -1.02330935 +H 2.72093439 0.05774940 1.29434812 +H 2.38970923 -1.42809677 0.02097181 +H 3.19309735 0.20763548 -0.48217613 +H 0.80120897 0.85797447 1.88070738 +H -1.67945981 0.95319623 1.88749421 +H -2.85649133 0.17922330 -0.28678119 +H -1.59378505 -0.56423658 -2.21056271 +H 0.78447950 -1.00803339 -1.92393100 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44652867 -0.24848612 0.13682172 +C 0.90416068 -0.06636505 0.13075919 +C 0.39352697 0.24125250 -1.14290464 +C -1.03422368 0.28934732 -1.26936173 +C -1.82217801 0.16666700 -0.16126673 +C -1.25720263 -0.10526178 1.04425728 +C 0.07925426 -0.30360350 1.26674795 +H 2.71380806 -1.08901048 -0.55865330 +H 2.94751143 0.61876631 -0.35543826 +H 2.78321290 -0.29121038 1.15778017 +H 0.96778995 0.41379061 -2.14045286 +H -1.46549070 0.52591062 -2.25157809 +H -2.86170030 0.30198404 -0.27250707 +H -1.85976064 0.06342704 1.99252689 +H 0.23194617 -0.22728994 2.36881781 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44228053 0.04347392 0.22189003 +C 0.96332097 0.00884900 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0.25001523 0.90692961 0.75678736 +C -1.05419433 1.06589997 0.63740498 +C -1.80826616 0.21796207 -0.19066462 +C -1.29817331 -0.88601035 -0.83690697 +C 0.13867611 -1.03904462 -0.59988552 +H 2.77351141 0.51976854 0.92635530 +H 2.91504550 -1.18529141 0.33374426 +H 2.81816387 0.24474625 -0.81184018 +H 0.72686487 1.75697136 1.29413390 +H -1.56153667 1.82826936 1.22411466 +H -2.91665792 0.44464022 -0.21459296 +H -1.80946076 -1.32311618 -1.77193618 +H 0.76337886 -1.88031876 -1.17565119 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45382738 -0.00700034 0.14808971 +C 0.98553115 0.06436821 -0.03028700 +C 0.23801817 0.11416123 1.15191650 +C -1.13477635 0.09584402 1.17236960 +C -1.96276498 0.06795107 -0.03423841 +C -1.15163159 -0.08261422 -1.23957396 +C 0.26206508 -0.21978976 -1.21355414 +H 2.54831481 -0.45989516 1.19414210 +H 2.99285460 -0.54161727 -0.66408819 +H 2.84243202 0.99657881 0.15727094 +H 0.81268597 -0.02939974 2.04756212 +H 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0.67634588 1.46498334 -1.62415779 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49625540 -0.02853261 0.09343333 +C 1.00913787 0.02595490 0.13932662 +C 0.16266870 -1.13116241 0.47928843 +C -1.20984066 -1.12709177 0.28976998 +C -1.92819309 0.02274314 -0.09455477 +C -1.14747953 1.15186226 -0.47845364 +C 0.28297946 1.08094394 -0.39366618 +H 2.69426513 0.12137007 -0.94872552 +H 2.94130564 0.84012282 0.62871510 +H 3.06707978 -0.79204553 0.46660417 +H 0.57792377 -2.07475781 0.90212315 +H -1.75875711 -2.06011176 0.53284734 +H -2.91094375 -0.06953471 -0.40154871 +H -1.42660356 2.10541320 -0.83425772 +H 0.80138808 1.99368238 -0.76382554 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41192675 -0.20649064 0.17606720 +C 0.94295520 -0.01662096 0.08426382 +C 0.18727078 -0.00356235 1.19262409 +C -1.20327234 0.03750848 1.11295974 +C -1.84364641 0.10192358 -0.14161286 +C -1.06789827 0.15153497 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0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41985106 -0.08802748 0.20905174 +C 0.92976332 0.06293243 0.04819974 +C 0.28848723 -1.18375242 0.00115124 +C -1.13049531 -1.22133803 0.00478061 +C -1.83148825 -0.00771523 0.02910155 +C -1.18793809 1.20650899 -0.17657125 +C 0.23100573 1.25518274 -0.14954270 +H 2.53931928 -1.09118521 0.63358170 +H 2.87160420 -0.00889271 -0.75626308 +H 2.80017018 0.70138854 0.98684388 +H 0.82062465 -2.10538912 -0.29361546 +H -1.82879674 -2.07352114 0.11613297 +H -2.87978888 -0.05888949 0.25936380 +H -1.73593462 2.13049722 -0.40689126 +H 0.75907069 2.22368741 -0.13533391 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.53269362 -0.19538981 0.15572160 +C 0.92040539 -0.09203756 0.12648608 +C 0.17934197 0.49944314 1.08400774 +C -1.23468173 0.51855755 1.04779780 +C -1.87826872 0.23469865 -0.16975793 +C -1.12098885 -0.39152041 -1.20754111 +C 0.27821141 -0.50933146 -1.04905069 +H 3.07957530 0.64065593 0.67500621 +H 2.82279086 -1.17158139 0.64212161 +H 2.85720396 -0.32506591 -0.91786706 +H 0.66347200 0.73670244 2.03815770 +H -1.81532931 0.73617834 1.94236517 +H -2.92998576 0.29404974 -0.22369553 +H -1.62307143 -0.68117291 -2.16159678 +H 0.79771841 -0.99620956 -1.84678137 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49409580 -0.29960853 0.18568993 +C 0.95482391 -0.05819045 0.02645401 +C 0.26409093 0.95211166 0.65524966 +C -1.11799550 1.13174272 0.60085195 +C -1.89218307 0.20246765 -0.05084116 +C -1.19544446 -0.86214364 -0.74483538 +C 0.16061494 -1.03104746 -0.68389571 +H 2.78426480 -1.24783540 -0.13023524 +H 2.98071122 0.47426632 -0.37707907 +H 2.85198140 -0.20500264 1.21414471 +H 0.89905477 1.72418237 1.17196274 +H -1.60262644 2.01725769 1.07223201 +H -3.04778171 0.19002596 -0.02405231 +H -1.61754382 -1.46204209 -1.59864736 +H 0.70811164 -1.91067946 -1.19264698 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.35130906 -0.07181772 0.23130906 +C 0.85616481 -0.13425367 0.04796439 +C 0.23631021 -0.85250902 -0.91636950 +C -1.14115465 -0.60411006 -1.17201829 +C -1.76440895 0.19796859 -0.19560274 +C -1.11599159 0.75319791 0.91397107 +C 0.28771368 0.71335191 1.03231788 +H 2.82660198 -0.79178756 -0.43254322 +H 2.60661316 0.94138753 -0.03599094 +H 2.53561568 -0.38252446 1.28296471 +H 0.86383533 -1.40039003 -1.55770147 +H -1.70973945 -0.96981293 -1.91950417 +H -2.88096333 0.18838210 -0.15059133 +H -1.72765076 1.20341861 1.71054673 +H 0.94209635 1.19073665 1.79976380 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49771619 -0.32949015 0.16541912 +C 0.93307883 -0.04312793 0.17625049 +C 0.30277506 1.12663531 -0.37656602 +C -1.04230702 1.25916398 -0.64556837 +C -1.86037922 0.25425622 -0.15654004 +C -1.28094852 -0.98097479 0.38465071 +C 0.14400038 -1.20731604 0.44673976 +H 2.97572446 0.58332682 0.45740452 +H 2.60047626 -1.11015368 0.93895042 +H 2.86963439 -0.70807064 -0.74104077 +H 0.95358318 1.91813052 -0.57678294 +H -1.52279842 2.06940556 -1.18148136 +H -2.88815713 0.20650382 -0.25007427 +H -2.00551319 -1.76477909 0.62840521 +H 0.66420126 -2.13628960 0.79222900 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42407894 0.02419958 -0.06482484 +C 0.93648398 -0.03320472 0.04806065 +C 0.25312227 1.01753330 0.65801197 +C -1.13922524 1.10625219 0.52139819 +C -1.85732353 0.04552857 -0.05957830 +C -1.14916348 -1.09989214 -0.46517313 +C 0.23968510 -1.10393751 -0.57134014 +H 2.83577609 0.31651974 0.90965676 +H 2.98414397 -0.77582020 -0.54656368 +H 2.57812285 0.95774072 -0.73467135 +H 0.64858794 1.94017339 1.03351867 +H -1.68032014 2.07471156 0.85514885 +H -2.94668841 -0.04091426 -0.34300676 +H -1.65567648 -2.00956559 -0.90373218 +H 0.71968794 -1.94305682 -1.06270993 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.37957549 -0.23628332 0.26420012 +C 0.92420954 -0.04425040 -0.04075514 +C 0.27168798 -0.79321373 -0.91227996 +C -1.18575358 -0.79071891 -0.89294738 +C -1.85667133 0.16749494 -0.10686698 +C -1.12081802 0.89857513 0.83587313 +C 0.30231369 0.89580363 0.78994471 +H 2.89388442 -1.01101720 -0.44637218 +H 2.95362067 0.66289341 0.28987792 +H 2.29846907 -0.83971238 1.13104880 +H 0.69225246 -1.56703961 -1.49148095 +H -1.75354004 -1.56179392 -1.39773369 +H -2.90181470 0.15947217 -0.25050920 +H -1.62342966 1.71134007 1.38733220 +H 0.84213978 1.28633404 1.52725041 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44537473 -0.15729310 0.13273801 +C 0.93586677 -0.07733685 0.06084783 +C 0.11947980 -1.15770686 -0.30701834 +C -1.26143837 -1.11682999 -0.39982775 +C -1.81592476 0.22574659 -0.27287161 +C -1.04869020 1.22231829 0.29505679 +C 0.28557789 1.06567645 0.50631350 +H 2.69199634 -0.81322181 0.93759447 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44992208 -0.20576623 0.15164775 +C 0.97463429 -0.05872436 0.13822193 +C 0.07517205 -1.01937068 0.74938041 +C -1.27538526 -0.80252749 0.60435396 +C -1.87353814 0.23953164 -0.08657230 +C -1.02949858 1.01894784 -0.80475247 +C 0.36893830 0.85151672 -0.71570158 +H 2.74431586 -1.19928479 -0.23945591 +H 2.93388987 0.44207847 -0.57489151 +H 2.85166931 -0.01121149 1.13679349 +H 0.46173757 -1.79284883 1.36782062 +H -1.99298286 -1.55383599 1.11660600 +H -2.98371387 0.37295771 -0.23634569 +H -1.21889186 1.90659344 -1.58023047 +H 0.89510691 1.55543506 -1.42545164 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45678115 -0.26817968 0.13329867 +C 0.95556796 -0.06093552 0.06473389 +C 0.34280419 1.06283271 -0.48840031 +C -1.07422388 1.19058526 -0.59215420 +C -1.82635236 0.14355908 -0.21271081 +C -1.29484797 -0.95031071 0.45915258 +C 0.11285519 -1.04139066 0.66158754 +H 2.76306033 -1.32189214 0.12847877 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46748018 -0.12080150 0.09305069 +C 0.92063755 -0.11336236 0.05438662 +C 0.13173901 -1.19877243 -0.31319809 +C -1.18829548 -1.00137091 -0.46987531 +C -1.84388554 0.24888563 -0.32823259 +C -1.11026525 1.19073904 0.39460325 +C 0.26943681 1.00497460 0.58771217 +H 2.90183735 0.79821688 -0.37437907 +H 2.87280655 -0.19269639 1.14324474 +H 2.85377765 -1.00925303 -0.48349792 +H 0.70652264 -2.11462617 -0.79931170 +H -1.75826490 -1.75136280 -0.94360363 +H -2.91566348 0.36647835 -0.53385848 +H -1.50307417 2.10199833 0.79958153 +H 1.05031681 1.67979491 0.97271991 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39827657 -0.24807502 0.10853080 +C 0.88675511 -0.05660793 0.05590946 +C 0.17260934 0.34317306 1.19643974 +C -1.19790912 0.52023888 1.06217957 +C -1.81517613 0.04171572 -0.04941440 +C -1.04605615 -0.25676769 -1.20166421 +C 0.31437391 -0.31872097 -1.16280389 +H 2.66662908 0.03423422 -0.87653726 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pbc="T T T" +C 2.49575543 -0.15389670 0.10572137 +C 0.96933830 -0.08395902 0.02020075 +C 0.18253270 0.27044821 1.20613575 +C -1.18018794 0.49269336 1.05791271 +C -1.88589954 0.26333347 -0.15182975 +C -1.15492606 -0.27139950 -1.22325134 +C 0.26093534 -0.49934396 -1.07594645 +H 2.86235476 0.83833182 0.16257925 +H 2.70703149 -0.61820090 1.12900603 +H 3.02861476 -0.73766881 -0.61104029 +H 0.68241304 0.44103318 2.27819657 +H -1.70754278 0.75369978 1.95864058 +H -2.88991952 0.52975321 -0.24105041 +H -1.76227236 -0.65026236 -2.03827333 +H 0.80258322 -0.76850462 -1.90978992 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.34601045 -0.26277304 0.14834270 +C 0.93535221 -0.12701012 0.15008768 +C 0.13956380 -1.24684775 0.16829374 +C -1.20493722 -1.08988190 -0.07291443 +C -1.86132395 0.20989893 -0.17802352 +C -1.02550852 1.29236114 -0.22533832 +C 0.32038176 1.21812534 0.01883895 +H 2.90557361 0.30782527 0.81808543 +H 2.90199041 -1.17596376 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2.55861449 -0.16361935 0.14455692 +C 0.95288163 -0.02523103 0.06187183 +C 0.29749998 -0.57142735 -1.08992124 +C -1.15271235 -0.43918824 -1.15992236 +C -1.91739595 0.00055231 -0.09937511 +C -1.25421071 0.68429416 0.98970872 +C 0.18792674 0.54213566 1.10868227 +H 2.83971119 -0.83326113 1.03429186 +H 2.93141747 -0.53013402 -0.84692067 +H 2.95371890 0.85687822 0.45836958 +H 0.90848672 -0.99080050 -1.86484206 +H -1.71951914 -0.79628205 -2.03251338 +H -2.98442173 -0.08105749 0.00622231 +H -1.70675850 1.15116560 1.80947912 +H 0.67870748 0.89679784 1.96568179 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40880632 -0.22566369 0.18389893 +C 0.94793379 -0.05388531 0.08735846 +C 0.07584212 -0.42018053 1.13646472 +C -1.31024468 -0.25430828 1.09100127 +C -1.81256139 0.00686237 -0.21524045 +C -0.95318902 0.48085758 -1.19425261 +C 0.37290186 0.48585159 -1.09726346 +H 2.49183488 -0.59064466 1.22266114 +H 2.86457562 -0.98971671 -0.45576176 +H 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0.05354139 +C 0.88849640 -0.08949722 0.08090783 +C 0.25382274 -0.47457981 -1.09932697 +C -1.13263953 -0.50990582 -1.10179901 +C -1.80912447 0.15512283 -0.08538700 +C -1.19238782 0.70765471 1.00609231 +C 0.22027469 0.51263845 1.13005614 +H 2.93026996 -1.16102505 0.42156580 +H 2.82684398 -0.15293688 -0.97252715 +H 2.78301764 0.59139425 0.71442777 +H 0.87956971 -0.90453994 -1.95247710 +H -1.60340917 -0.82883239 -2.06866360 +H -2.90006351 0.34560877 -0.06402516 +H -1.76516891 0.81975788 1.97804403 +H 0.70306754 0.73483074 2.13401151 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.51053476 0.17685995 0.07493759 +C 0.96202093 -0.05466510 -0.04510686 +C 0.20810628 -0.76837969 0.98015201 +C -1.18079782 -0.75412655 1.02503955 +C -1.83526933 0.11334926 0.06426739 +C -1.19470346 0.69390613 -0.99983245 +C 0.19388807 0.53872991 -1.12839031 +H 2.80711222 -0.45741534 0.94498646 +H 3.17468810 -0.16590980 -0.77096635 +H 2.83376956 1.17915881 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0.96125650 0.03085738 0.02425821 +C 0.31395268 -0.22107102 -1.12857950 +C -1.12939000 -0.23205866 -1.16508996 +C -1.91442478 0.09286085 -0.12594943 +C -1.18412721 0.35064110 1.14586174 +C 0.19739079 0.33192652 1.19053388 +H 2.66981792 -1.23164010 0.54680073 +H 2.77263284 -0.51529396 -0.97665232 +H 3.08801699 0.51353264 0.47473067 +H 0.68373877 -0.40379092 -2.08465910 +H -1.35427511 -0.29151544 -2.27817369 +H -2.93394661 0.31876701 -0.12783192 +H -1.79230428 0.67719513 2.01759839 +H 0.58463436 0.36947638 2.22191548 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.51502657 -0.10186854 0.12768622 +C 0.94030195 -0.07848104 0.14982563 +C 0.21799228 -0.89202923 -0.74187702 +C -1.18699121 -0.90126091 -0.81359732 +C -1.92890215 0.16479826 -0.13832621 +C -1.14853120 0.94275445 0.65478897 +C 0.27455455 0.86033946 0.80497324 +H 2.86976027 0.48528746 0.99392825 +H 3.05652738 -1.00472939 -0.16826591 +H 2.82137561 0.40885848 -0.83225566 +H 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0.11282628 +C 0.13436159 -0.38053134 1.20794928 +C -1.27232027 -0.23885804 1.05144846 +C -1.80231392 0.12449557 -0.19285007 +C -1.02470362 0.39044401 -1.30488086 +C 0.31656513 0.30302116 -1.10941422 +H 2.74508810 -1.04202151 -0.31618062 +H 2.82479334 0.57338846 -0.39569116 +H 2.72386765 -0.23217601 1.23849988 +H 0.47681546 -0.89074188 2.15362644 +H -2.04336333 -0.31240636 1.73118520 +H -2.86228013 0.30777469 -0.18936366 +H -1.35195327 0.82367533 -2.33997631 +H 0.98659700 0.65198851 -1.92282081 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.37435150 -0.21407250 0.28097785 +C 0.96514702 -0.08210119 -0.00246980 +C 0.09916562 -1.20976627 0.10744917 +C -1.24637151 -1.08126259 0.13724098 +C -1.82080173 0.18389885 -0.09454564 +C -1.02655625 1.28123868 -0.30941397 +C 0.35920811 1.15630436 -0.23614275 +H 2.85209441 -1.20681882 0.26137072 +H 3.13983870 0.35216388 -0.22952171 +H 2.39625168 0.00162441 1.45035875 +H 0.49035075 -2.17407966 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0.16406184 -0.98165774 0.81743842 +C -1.24842846 -0.78709096 0.76654023 +C -1.92060411 0.16997257 -0.04272972 +C -1.03295171 0.95233512 -0.91600394 +C 0.34101325 0.79778916 -0.86508322 +H 2.92294312 0.56309062 -0.59934527 +H 2.72009468 0.37052754 1.17781389 +H 2.83865285 -1.02394211 0.11992695 +H 0.48392278 -1.69126332 1.56770003 +H -1.88624835 -1.48385429 1.44807363 +H -3.01954341 0.26421627 -0.11875262 +H -1.46167088 1.76251638 -1.47713411 +H 0.83258998 1.52942455 -1.47510445 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45224237 -0.24896498 0.20391513 +C 0.95289391 -0.07501443 0.07799670 +C 0.37897927 1.10579085 -0.23126315 +C -1.04875720 1.32625091 -0.25402868 +C -1.88825679 0.17924061 -0.08131738 +C -1.28744221 -1.05802751 0.13753963 +C 0.15180871 -1.18940949 0.14427479 +H 2.58299899 -1.33764923 0.26655373 +H 2.99654579 0.15904137 -0.57298613 +H 2.69833899 0.23396374 1.16994023 +H 1.04435098 1.88538289 -0.58919311 +H 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0.22142313 -0.14518756 +C -1.28639865 -0.96824682 -0.53437036 +C 0.11792988 -1.12548363 -0.51776439 +H 2.87309551 -0.86443704 0.97261393 +H 2.70607328 -0.92548400 -0.76162779 +H 3.13940215 0.57636100 0.04871947 +H 0.95832205 1.90674913 1.06503332 +H -1.57680237 2.11754966 0.79808944 +H -2.97839427 0.45737639 -0.06125731 +H -1.81371343 -1.81679118 -0.90540165 +H 0.59257865 -2.09193301 -0.78871703 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40017819 -0.27009186 0.17019786 +C 0.92898327 -0.02879437 0.00126878 +C 0.29047751 -0.20326136 -1.21291924 +C -1.17627192 -0.08618237 -1.25634825 +C -1.82754326 0.07969151 -0.09564604 +C -1.14254916 0.37962204 1.16195154 +C 0.22575158 0.23049270 1.19197941 +H 2.72611499 -0.22820751 1.28715456 +H 2.67998600 -1.27034199 -0.15198395 +H 2.78092504 0.51555723 -0.53045368 +H 0.86758232 -0.34726477 -2.11149597 +H -1.53071594 -0.46299678 -2.23953915 +H -2.91685128 -0.13002525 0.08857731 +H -1.80373561 0.55284142 1.99334967 +H 0.78318453 0.16242918 2.13597584 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39612436 -0.21895085 0.26469904 +C 1.00087261 -0.02654967 0.00524966 +C 0.10150260 -1.17947197 0.23339380 +C -1.22845554 -1.15585375 0.05349547 +C -1.81022167 0.08663683 -0.15518528 +C -1.09475780 1.30162179 -0.31056473 +C 0.32148677 1.23259926 -0.24999323 +H 2.54157591 -1.04895008 0.93941736 +H 2.99252343 -0.49890292 -0.66108733 +H 2.93010545 0.68942767 0.66026103 +H 0.45199046 -2.06763101 0.66692042 +H -1.78888249 -1.98502851 0.59456307 +H -2.85718513 0.01976378 0.13276932 +H -1.51127696 2.29893327 -0.24516138 +H 0.97629237 2.11655784 -0.19344540 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.37148166 -0.10378443 0.19372970 +C 0.93247712 -0.06537836 -0.03112861 +C 0.16900311 -1.23183930 0.18682639 +C -1.27411854 -1.10320616 0.05154866 +C -1.84073889 0.12019533 0.02439594 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0.94147485 1.94217300 -0.26460385 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42871642 0.08295204 0.26069856 +C 0.99637765 -0.00965422 -0.17211835 +C 0.24323469 -1.18895888 0.06810876 +C -1.11801577 -1.19101107 0.47093531 +C -1.91449642 0.03535189 0.14732736 +C -1.16149795 1.12973237 -0.33923826 +C 0.21104814 1.07384980 -0.56330049 +H 2.62041712 1.16752148 0.32667524 +H 2.39591384 -0.34120899 1.26867294 +H 3.31980252 -0.24285343 -0.48383117 +H 0.95656586 -1.99766648 0.28498432 +H -1.69280314 -2.04731369 0.99870276 +H -2.89126587 0.14891255 0.61906207 +H -1.62190866 2.10218644 -0.46778145 +H 0.66253585 2.01878691 -1.02543724 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43892598 0.08030101 -0.05573133 +C 0.91807109 -0.01325482 0.05300699 +C 0.22623669 0.80499417 0.92477173 +C -1.13308012 0.78959906 0.94274592 +C -1.85665369 0.06122583 -0.06510912 +C -1.15135920 -0.81496364 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1.01352119 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42162371 -0.29744408 0.20387562 +C 0.94381541 -0.09579731 0.06915268 +C 0.38678807 0.85020965 -0.81413299 +C -0.97630888 0.98810858 -0.93598610 +C -1.79907608 0.30165109 -0.08175397 +C -1.33158576 -0.77331531 0.73402834 +C 0.04503777 -0.96158010 0.76813924 +H 2.77420735 0.78911686 0.08474317 +H 2.82819176 -0.79077554 1.08647072 +H 2.88885760 -0.98067492 -0.55403340 +H 1.12097692 1.51548755 -1.21339309 +H -1.53323328 1.75273502 -1.47781730 +H -2.80300021 0.64849180 0.18479688 +H -2.13028169 -1.39605010 1.19065440 +H 0.54482019 -1.67813694 1.37465680 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45299888 -0.25148892 0.32591951 +C 1.01992822 -0.07465596 -0.03649575 +C 0.25881222 0.52048075 1.03919268 +C -1.23862135 0.67713886 1.00694263 +C -1.84776366 0.15522236 -0.11559540 +C -1.20065868 -0.44472733 -1.11211526 +C 0.25825667 -0.49204767 -1.19864726 +H 2.62110090 -0.78546566 1.25234914 +H 3.03772593 -0.75686997 -0.47501928 +H 2.89977765 0.75513041 0.71526229 +H 0.77869785 0.37135923 1.97932947 +H -1.77492023 0.87880570 1.91871750 +H -2.98165512 0.36869809 -0.28491986 +H -1.82531011 -0.76724094 -1.97943628 +H 0.78429234 -1.13474429 -2.04360652 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.53800511 -0.29428467 0.16092359 +C 0.98116964 -0.09350140 0.03548096 +C 0.05671023 -0.54453444 1.12232351 +C -1.32817519 -0.44939372 0.91939110 +C -1.92443597 0.19662242 -0.19374152 +C -1.02604401 0.72263569 -1.09421360 +C 0.38301712 0.52023882 -0.99063975 +H 2.93627715 0.55196464 -0.50107449 +H 2.83938479 -0.22896925 1.21550238 +H 2.97292662 -1.27090085 -0.11477492 +H 0.46908429 -1.16178882 1.95911551 +H -1.86601579 -1.09244883 1.69411862 +H -3.04478621 0.42106092 0.04594144 +H -1.45121992 1.45081592 -1.90047646 +H 0.95461476 0.64291382 -1.91533220 +15 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30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48191714 0.01302076 0.10107885 +C 0.97905785 -0.16655634 0.05486128 +C 0.27689365 -0.38675728 -1.15174830 +C -1.07733428 -0.27340961 -1.18250465 +C -1.85781384 0.19303717 -0.14218521 +C -1.26867878 0.34524176 1.11256659 +C 0.16386400 0.21997723 1.20839012 +H 2.90521741 -0.33663821 1.04063034 +H 2.91293097 -0.69264168 -0.62325746 +H 2.85184979 0.96658266 -0.15543786 +H 0.86647278 -0.29079166 -2.06531763 +H -1.50815082 -0.32113200 -2.24850607 +H -2.99302602 0.44275096 -0.14384598 +H -1.86747730 0.50175846 1.92562592 +H 0.43202510 0.39200586 2.26535130 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44271803 -0.32459489 0.09842213 +C 0.97752166 -0.10106346 0.06375440 +C 0.04076547 -1.20983660 -0.17608833 +C -1.31024170 -0.99227101 -0.44392937 +C -1.86236274 0.24350262 -0.23686852 +C -0.98766196 1.28178501 0.28573295 +C 0.42896211 1.14060640 0.41514367 +H 2.67135167 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.52065611 -0.01623552 0.17472053 +C 0.93508369 -0.12154119 0.13914356 +C 0.27212811 -0.64154732 -0.91396689 +C -1.10050750 -0.75616682 -0.96912062 +C -1.94847655 -0.01654649 -0.17019942 +C -1.18688905 0.77682573 0.80425167 +C 0.18485010 0.79348528 0.92165279 +H 2.76777458 0.14959627 1.15751612 +H 2.89762092 -1.02484298 -0.08618719 +H 2.95181656 0.72385144 -0.56094921 +H 0.76507676 -1.40311790 -1.55088866 +H -1.46555662 -1.34862483 -1.74776018 +H -2.99172616 -0.10331694 -0.19688849 +H -1.73528540 1.25300717 1.58362818 +H 0.66108525 1.53688872 1.56332374 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39636683 -0.09176072 0.20605280 +C 0.96993357 0.03395889 0.07806264 +C 0.36380073 0.78860390 -0.90030885 +C -1.08352268 0.84788573 -1.02135611 +C -1.85523689 0.03962430 -0.13726936 +C -1.24717724 -0.85687375 0.81142962 +C 0.14062405 -0.73822469 0.93193156 +H 2.93677020 0.77033317 -0.26780927 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42420363 -0.20850320 0.16697159 +C 0.92849743 -0.10175000 0.10643841 +C 0.19647300 0.62233752 1.14188766 +C -1.11139762 0.83034223 0.85140151 +C -1.84184098 0.17393082 -0.18407346 +C -1.18523884 -0.58079827 -1.10393405 +C 0.24861909 -0.73307085 -0.99978006 +H 3.01163507 0.05908847 -0.71826255 +H 2.96594310 0.46585998 0.86417133 +H 2.80195141 -1.20513582 0.61274028 +H 0.82624352 1.04955125 1.89722157 +H -1.69431770 1.59373403 1.52373707 +H -2.95421720 0.36590388 -0.10457012 +H -1.72230887 -1.13152575 -1.94682610 +H 0.82475549 -1.22593510 -1.87621081 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44480777 -0.12755905 0.09895592 +C 0.94118810 -0.32369554 0.02062882 +C 0.31208056 0.41280845 -1.05994546 +C -1.07566047 0.55582803 -1.17993879 +C -1.84958172 0.21651904 -0.07172176 +C -1.22947598 -0.29404479 1.01447666 +C 0.13528857 -0.49808100 1.14768493 +H 2.86387992 -0.51447576 1.07905591 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45898128 -0.12038955 0.14674842 +C 0.95868540 -0.10007520 0.01338611 +C 0.15372448 -1.07892406 -0.64480782 +C -1.22349131 -0.86098546 -0.69768453 +C -1.84563637 0.29660180 -0.26146802 +C -1.09051514 0.96651787 0.63840979 +C 0.27627546 0.88363916 0.81636751 +H 2.79894757 -0.10823137 1.21564317 +H 2.78331470 -0.98986804 -0.36927107 +H 2.70050955 0.81558138 -0.39575034 +H 0.68020630 -2.02385092 -1.05388129 +H -1.62494314 -1.42551589 -1.63743842 +H -2.88902831 0.52236581 -0.53321803 +H -1.60550165 1.77679157 1.21190202 +H 0.87409127 1.59616089 1.43222320 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.52320957 -0.08606419 -0.10520917 +C 1.00791240 0.05250383 0.19073740 +C 0.17992039 1.07850707 0.60177320 +C -1.19830716 1.02451479 0.58799362 +C -1.91570437 0.04325154 -0.16634168 +C -1.12827826 -1.04822600 -0.64950621 +C 0.22647309 -1.04519403 -0.41071939 +H 2.46638584 0.39474139 -1.13629472 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49545598 -0.11565843 0.19717783 +C 0.93740028 -0.19932072 0.08500617 +C 0.11803931 -0.00688767 1.22786152 +C -1.20502615 0.23569217 1.05952728 +C -1.81407499 0.29495785 -0.14924328 +C -1.09906173 0.01705780 -1.30325937 +C 0.26328439 -0.21513703 -1.15031433 +H 2.84000206 -1.02287865 -0.37215614 +H 2.79301572 0.84083605 -0.28926086 +H 2.98822236 -0.06421127 1.22606921 +H 0.51917982 -0.33033481 2.21399188 +H -1.84224665 0.37222844 1.89490569 +H -2.86301231 0.43066105 -0.08337582 +H -1.67943907 -0.01447810 -2.18955183 +H 0.86662614 -0.33818042 -2.00377154 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43095279 -0.25653708 0.22124392 +C 0.93961316 -0.19930002 0.02697876 +C 0.39652693 0.70520967 -0.95520097 +C -0.99908948 0.98169589 -0.97970611 +C -1.82527423 0.31245434 -0.05427841 +C -1.27503514 -0.71549582 0.80576771 +C 0.04894750 -0.86221009 0.85688961 +H 2.61067939 -1.26010513 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.50546813 -0.15233363 0.28923744 +C 0.99844933 -0.10889923 0.01929353 +C 0.18704784 -0.97340727 -0.80514598 +C -1.18876934 -0.84097701 -0.76334083 +C -1.89243746 0.16562584 -0.16071045 +C -1.15368342 1.03766692 0.62908202 +C 0.22527845 0.84540725 0.77299213 +H 2.91119838 0.45433706 -0.54359990 +H 2.74315143 0.44780621 1.13151646 +H 3.02039790 -1.11799192 0.39993161 +H 0.62500364 -1.80749190 -1.45482779 +H -1.75795496 -1.52578735 -1.36297143 +H -2.94240022 0.30912831 -0.45026335 +H -1.48340869 1.98552680 1.00050414 +H 0.68109244 1.57641125 1.50196433 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.52733994 -0.03840255 0.07663253 +C 0.97057950 -0.04042879 0.10223242 +C 0.23437335 -0.75842363 -0.92773086 +C -1.12247396 -0.52378732 -1.20202971 +C -1.87004244 0.28697196 -0.17405662 +C -1.21366215 0.59270453 0.99923575 +C 0.13295592 0.46105459 1.10548413 +H 2.90652466 0.88919252 0.49682030 +H 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44962764 -0.26271716 0.21588361 +C 0.98185563 -0.00554814 0.05403217 +C 0.25273868 1.02790284 0.70700246 +C -1.21956992 1.13876760 0.52941662 +C -1.82091045 0.09667332 -0.17613982 +C -1.17153537 -0.99887180 -0.70370966 +C 0.19346888 -0.92816025 -0.65567601 +H 2.81989312 -0.33903295 1.25621641 +H 2.81976485 -1.32209778 -0.08582637 +H 2.90662646 0.44093218 -0.42798716 +H 0.83021861 1.72382975 1.30668056 +H -1.61723125 1.86763978 1.24367428 +H -2.87849045 0.24446508 -0.31056583 +H -1.59356618 -1.72106087 -1.43120968 +H 0.69669151 -1.70433092 -1.20243621 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42868876 -0.11766534 0.26538536 +C 0.94738388 -0.07730185 0.07297663 +C 0.23038328 0.79471034 0.87945235 +C -1.16864955 0.82555342 0.80626762 +C -1.88378501 0.18153927 -0.15072763 +C -1.11145103 -0.60810202 -1.08478618 +C 0.24052680 -0.97340792 -0.80921596 +H 2.89472723 0.62632829 0.86904675 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41882253 -0.11621432 0.09427865 +C 0.95991457 0.09106611 0.06563844 +C 0.21022287 -0.02564797 1.21354532 +C -1.09981263 -0.23780321 1.11560202 +C -1.87218773 0.02481834 -0.06824155 +C -1.18526268 0.17609075 -1.27135348 +C 0.24777482 0.13552170 -1.17349088 +H 2.66482663 -1.20703518 0.23608646 +H 2.88624096 0.27803555 -0.80610067 +H 2.90441012 0.53361964 0.92922491 +H 0.81979454 -0.11384736 2.14969420 +H -1.65325069 -0.31556562 2.04038668 +H -2.95352840 -0.12997627 0.03212094 +H -1.75976431 0.14687595 -2.26068687 +H 0.91077542 0.23912200 -2.03377604 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45819879 -0.30608344 0.15659505 +C 0.99401772 0.04175003 0.04845012 +C 0.15584056 0.62727612 1.07569551 +C -1.18726051 0.62417674 0.94671273 +C -1.89389062 -0.02767773 -0.06270686 +C -1.13707089 -0.50561500 -1.11460972 +C 0.30953786 -0.35378319 -1.12295663 +H 2.82872486 0.08440216 1.12213826 +H 2.56956553 -1.36912322 0.23398830 +H 3.00898767 0.14870559 -0.63261032 +H 0.69195557 0.81592792 1.98014200 +H -1.69377398 1.14657533 1.89267278 +H -2.90680575 -0.13713051 0.21947879 +H -1.70139921 -1.09843242 -1.94423020 +H 0.78510553 -0.78186095 -2.00314403 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39614058 -0.22744668 0.30156863 +C 1.00688255 -0.16507512 0.01366625 +C 0.21799970 0.54552025 1.01220655 +C -1.21528161 0.71900427 0.98445678 +C -1.83670163 0.14148414 -0.03231085 +C -1.13195109 -0.41241339 -1.17813206 +C 0.26209897 -0.60163409 -1.16248095 +H 2.55997252 -1.24574125 0.22486714 +H 2.98594761 0.34764498 -0.40181798 +H 2.72901034 0.14993362 1.31577754 +H 0.77281427 1.10292697 1.81231785 +H -1.54554331 1.07784438 1.96635318 +H -2.90493178 0.10495435 -0.00068826 +H -1.71290767 -0.55851811 -2.00708628 +H 0.70020747 -0.97117263 -2.18182778 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44798708 -0.13655081 0.29959574 +C 0.95472866 -0.06983710 0.06612439 +C 0.14284763 -0.06935209 1.20551133 +C -1.18825734 0.16264147 1.08237624 +C -1.86666083 0.15060335 -0.22343211 +C -1.11978543 0.03167411 -1.31888163 +C 0.32110906 -0.06087087 -1.17448199 +H 3.01348615 0.73059422 -0.01903785 +H 2.57044411 -0.20475975 1.37154210 +H 2.90792894 -0.99173826 -0.15688796 +H 0.60567534 -0.23920558 2.19131732 +H -1.82534075 0.23786360 1.93061423 +H -2.98359585 0.24812435 -0.20382784 +H -1.52190161 0.07306061 -2.25439000 +H 0.90389055 0.04825291 -2.10566878 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.51768780 -0.16801751 0.18451533 +C 0.88917655 -0.10785308 0.14880779 +C 0.17821330 0.65399820 1.08428204 +C -1.20199692 0.85765314 0.79475671 +C -1.86712825 0.12375081 -0.17223945 +C -1.09868085 -0.69270271 -1.06860077 +C 0.27869007 -0.68062639 -0.95494014 +H 2.90127134 -1.03837204 -0.38652262 +H 2.68567729 0.76922667 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2.38008380 -0.36179942 0.12493260 +C 0.92777371 -0.05634665 0.07242167 +C 0.35765040 1.07587147 0.62981051 +C -1.01569009 1.21242964 0.40136814 +C -1.84719217 0.16714451 -0.05473909 +C -1.23159993 -0.93606740 -0.57423830 +C 0.12972787 -1.02396202 -0.63467509 +H 3.16746736 0.37846917 0.29876760 +H 2.59798408 -1.05743897 0.94076896 +H 2.71727133 -0.89260620 -0.76187849 +H 1.00277030 1.75644743 1.19723761 +H -1.51774299 2.13776875 0.80546075 +H -2.99528122 0.36110428 -0.04396310 +H -1.98058093 -1.64515102 -0.97729921 +H 0.57401884 -1.95816028 -1.03989816 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39232063 -0.16715299 0.00664605 +C 0.95541990 -0.22730277 0.16032332 +C 0.21659496 -0.65876645 -0.89681244 +C -1.15975857 -0.65437078 -1.05725646 +C -1.89105701 0.21591642 -0.06143602 +C -1.10866797 0.87157375 0.88930064 +C 0.29821286 0.68166858 0.95855510 +H 2.80468416 0.89684135 -0.00971500 +H 2.96954632 -0.72380507 0.76344728 +H 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0.12797527 +C 0.95850432 -0.05598199 0.10111220 +C 0.35874295 0.16507915 -1.12772429 +C -0.98234022 0.27474186 -1.27702165 +C -1.85632575 0.20799208 -0.20826168 +C -1.27976894 -0.07276811 1.14728117 +C 0.08416186 -0.30249193 1.20676494 +H 2.80603933 -0.50868011 -0.78791076 +H 2.90211964 0.76025110 0.59617895 +H 2.60786295 -1.07911944 0.78056186 +H 1.00310814 0.13408023 -1.93227410 +H -1.36521780 0.42278340 -2.29499841 +H -2.97479582 0.40497595 -0.28996295 +H -1.78011096 0.08269922 2.08603024 +H 0.52521223 -0.46212447 2.19906616 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46036983 -0.13640395 0.20704021 +C 0.96814001 -0.09507270 0.05320779 +C 0.16335189 0.03580784 1.22702336 +C -1.25893641 0.30328798 1.07017076 +C -1.82936037 0.17736737 -0.14082952 +C -1.08322215 -0.08442372 -1.29191899 +C 0.26754043 -0.17621011 -1.16200483 +H 2.98655272 0.23223241 -0.73977053 +H 2.64565778 0.41251877 1.19197154 +H 2.90529561 -1.14917767 0.38229522 +H 0.80857325 0.23008417 2.13452005 +H -1.87965286 0.44001487 1.91426289 +H -2.86782026 0.28738931 -0.16033548 +H -1.72254205 -0.36857402 -2.23515105 +H 0.84320879 -0.37348551 -2.04248071 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.30737448 -0.41140476 0.10839055 +C 0.97675145 -0.06120203 0.06743587 +C 0.06128823 -1.02436364 0.55288184 +C -1.28816378 -0.87370294 0.55339658 +C -1.79768538 0.18158577 -0.16082583 +C -0.96340066 1.22688377 -0.61806256 +C 0.39126375 1.09204018 -0.46783578 +H 2.50052834 -1.47833729 -0.21167526 +H 2.82656479 0.11483981 -0.78506571 +H 2.93517828 -0.24252781 1.04324496 +H 0.40610361 -2.01618242 1.00835979 +H -1.83778858 -1.73320472 0.90463662 +H -2.88075757 0.00442711 -0.26624447 +H -1.35592222 1.97630787 -1.20155752 +H 1.13078928 1.82872570 -0.91258907 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47668266 -0.19062924 0.09298371 +C 0.94909048 -0.11733816 0.12875906 +C 0.26479569 1.02711940 0.59591669 +C -1.07365096 1.23143911 0.34942353 +C -1.88013399 0.19988646 -0.24565178 +C -1.25984335 -0.94463462 -0.55653775 +C 0.16148672 -1.17575943 -0.32017455 +H 2.77639890 -1.19352400 0.17462648 +H 2.86286616 -0.00716378 -0.92235845 +H 3.19601822 0.40708268 0.76698208 +H 0.91360170 1.65910780 1.18350136 +H -1.51252794 2.12095237 0.77417940 +H -2.76526356 0.65474153 -0.69791895 +H -1.74389768 -1.82843328 -1.01295459 +H 0.58139598 -2.17004824 -0.79822296 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49038696 -0.18423446 0.09249033 +C 0.95763421 -0.00195402 0.03951460 +C 0.32828069 0.54070354 -1.03742719 +C -1.02111232 0.65446872 -1.05804944 +C -1.89802849 -0.09530014 -0.24014036 +C -1.29172504 -0.49186063 1.01901269 +C 0.13566539 -0.40423048 1.15821207 +H 2.74197221 0.35004187 1.04577124 +H 2.74227381 -1.32479620 0.32350940 +H 2.92592788 0.26639953 -0.79767472 +H 0.86765295 0.97749460 -1.87004399 +H -1.51236165 1.39025295 -1.75044775 +H -2.93481183 -0.06724063 -0.50682414 +H -1.82624841 -0.87440103 1.85712397 +H 0.55735731 -0.92619365 2.01372838 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46251512 -0.00695391 0.15728585 +C 0.96603078 -0.07718711 0.08329317 +C 0.16104998 0.69282269 0.98915464 +C -1.24906540 0.84218585 0.87667078 +C -1.87969267 0.04808863 -0.11367860 +C -1.11506009 -0.79160017 -1.02417290 +C 0.32851782 -0.71362621 -0.96299517 +H 2.86434269 -0.76456022 0.88121015 +H 3.01951647 -0.42586708 -0.71554220 +H 2.85312104 1.00974143 0.31610262 +H 0.66601390 1.15782058 1.81015539 +H -1.82965088 1.65227818 1.37904418 +H -2.96858048 0.13925652 -0.27488351 +H -1.61811650 -1.36737752 -1.76681936 +H 0.89453804 -1.32538319 -1.69478512 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46584558 -0.12285769 0.23655254 +C 0.95948786 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0.06144283 +C 0.39798889 0.47671020 -1.00875342 +C -0.98428190 0.69439417 -1.09160519 +C -1.82883501 0.14750914 -0.13890772 +C -1.31295681 -0.49618411 0.94345182 +C 0.06114670 -0.72797632 0.99677908 +H 2.92848158 -0.90194321 0.78136450 +H 2.89762592 0.11557358 -0.76518106 +H 2.57684350 0.88817942 0.79249036 +H 0.90078086 0.83204126 -1.84095705 +H -1.30848646 1.44287884 -1.84614038 +H -2.88046288 0.35276285 -0.25223666 +H -2.10568643 -0.78611517 1.65496206 +H 0.45671925 -1.19886804 1.90321779 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39600706 0.07290493 -0.01942454 +C 0.89993787 -0.06610325 0.00378065 +C 0.24770503 1.13710320 0.46124694 +C -1.11530566 1.22733140 0.28829592 +C -1.82517803 0.04082240 -0.06633374 +C -1.17138982 -1.21680903 -0.32327253 +C 0.23605660 -1.24093676 -0.32073110 +H 2.92311788 -0.78371352 -0.37884724 +H 2.78105426 0.88983810 -0.62322700 +H 2.77643394 0.20602669 0.96262395 +H 0.81502062 1.99437916 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0.23181476 -1.11968410 -0.43944317 +C -1.19104159 -1.04645145 -0.56491733 +C -1.82384396 0.08648971 -0.16905789 +C -1.11129010 1.20204735 0.40270707 +C 0.23462477 1.15641940 0.42348328 +H 2.99346328 0.66227645 -0.20107707 +H 2.60540080 -0.34340894 1.35048652 +H 2.75861001 -1.05681312 -0.37779805 +H 0.79049957 -2.07146811 -0.73210305 +H -1.85438526 -1.78699398 -0.89607108 +H -2.92577386 0.23293471 -0.23627584 +H -1.77082992 1.98844016 0.77988768 +H 0.81434542 1.71825337 1.15843129 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43239903 -0.21723378 0.24395458 +C 0.95358801 -0.14259171 0.02202855 +C 0.38219166 1.02994251 0.51195931 +C -1.02252936 1.16577411 0.45171171 +C -1.88524401 0.17315751 -0.01096951 +C -1.29303479 -0.93764186 -0.66974318 +C 0.12367665 -1.04387105 -0.61930847 +H 3.00213814 -0.09018958 -0.72653341 +H 2.76173282 0.64010644 0.78430343 +H 2.66576600 -1.07278168 0.83304882 +H 0.99987751 1.90013766 0.69045186 +H 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0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46522474 -0.32161269 0.16503268 +C 0.94872206 -0.13545696 0.01260597 +C 0.24117611 -0.54059005 -1.13214028 +C -1.15101206 -0.34607324 -1.18362224 +C -1.88126659 0.31446958 -0.10209260 +C -1.16115880 0.58824134 1.07904422 +C 0.24311347 0.46189648 1.14907980 +H 2.76150918 -1.29022014 -0.21027233 +H 2.92363548 0.36705622 -0.50134385 +H 2.77525806 -0.22391450 1.22751987 +H 0.73181224 -0.86869687 -2.04279304 +H -1.65735304 -0.51662785 -2.16294265 +H -3.00956988 0.39210236 -0.04311020 +H -1.85693145 1.12766802 1.81550336 +H 0.84934264 0.76508296 2.06224275 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40516996 -0.29842797 0.07762559 +C 0.87423640 -0.15906844 0.10694878 +C 0.10286001 -1.27258313 -0.31894073 +C -1.22634745 -0.97248811 -0.51558924 +C -1.84405601 0.30663756 -0.15740274 +C -0.99762028 1.29132557 0.36798218 +C 0.35061505 1.13251758 0.47215810 +H 2.81989098 -1.04298890 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43619871 -0.26266557 0.13783912 +C 0.95497125 -0.09299007 0.08069425 +C 0.22844268 0.38189688 1.20563495 +C -1.19857991 0.50803739 1.06186163 +C -1.85253739 0.08412157 -0.08253349 +C -1.15332639 -0.20574647 -1.27455783 +C 0.22739591 -0.39797404 -1.12588203 +H 3.05394435 0.55968750 -0.35820553 +H 2.83184624 -0.26723853 1.24969637 +H 2.93931746 -1.17420352 -0.22875388 +H 0.81317723 0.68764770 1.95715392 +H -1.81035686 0.77023184 2.00179577 +H -2.94973993 0.21350062 -0.26635388 +H -1.55769479 -0.54618299 -2.30722165 +H 0.93879503 -0.41717574 -2.08382511 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41069555 -0.29035291 0.17674156 +C 0.96319616 -0.02393095 0.07359060 +C 0.32494095 1.11633694 0.42127693 +C -1.07829666 1.09697819 0.50835848 +C -1.87448072 0.12062960 -0.01067176 +C -1.23205423 -0.90248197 -0.68286109 +C 0.15999454 -1.08772409 -0.47201663 +H 3.00685310 0.25940594 -0.65667695 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48961067 -0.18388787 0.31685618 +C 0.95632619 -0.07552807 -0.01289790 +C 0.24256998 0.52765632 1.03117692 +C -1.19667602 0.48666549 1.01709533 +C -1.86169910 0.19958043 -0.12324774 +C -1.15836763 -0.43092719 -1.18425894 +C 0.20085201 -0.52712280 -1.11176741 +H 2.74135280 0.59470618 1.08784187 +H 2.74212313 -1.08206511 0.80007797 +H 3.22167945 0.05090584 -0.50189525 +H 0.90320867 0.95001727 1.91333771 +H -1.83261561 0.84371042 1.81995451 +H -2.88081789 0.36356416 -0.22937927 +H -1.64996076 -0.66459739 -2.13401055 +H 0.65622538 -1.01258481 -1.95632219 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46506643 -0.27124834 0.13208473 +C 0.94048470 -0.21009448 0.05329311 +C 0.12156919 -0.75286019 1.03876650 +C -1.26613450 -0.50532830 0.92231452 +C -1.86229300 0.34635261 -0.08202254 +C -1.03307641 0.88415188 -1.10017848 +C 0.32981542 0.57106650 -0.95478404 +H 2.80590463 -1.00996387 -0.44638550 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45136333 0.24036802 0.18028879 +C 0.97915190 -0.14439863 -0.16389181 +C 0.15663208 -1.14745438 0.44029087 +C -1.22476256 -1.10663021 0.57111776 +C -1.85272491 0.05119891 0.18489252 +C -1.08846879 1.03237820 -0.53153098 +C 0.27658400 0.96528244 -0.78452218 +H 2.47609377 1.21192122 0.61478239 +H 3.12782550 -0.35619339 0.86236393 +H 2.87513232 0.19143607 -0.81835830 +H 0.67264861 -1.76168418 1.18114948 +H -1.69094002 -1.84831429 1.29032290 +H -2.96677208 0.28753963 0.23367295 +H -1.73508465 1.86090541 -0.88651931 +H 0.84249735 1.71748137 -1.24511909 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.54263854 -0.10337071 0.04654092 +C 1.02194238 0.07157956 -0.09810761 +C 0.18834123 1.01336086 0.66731155 +C -1.18126166 0.95781779 0.65158075 +C -1.89811790 -0.03688077 0.01515798 +C -1.20700932 -1.02425933 -0.61598790 +C 0.20364684 -0.85144287 -0.72403497 +H 2.93844390 -1.13359761 0.02429752 +H 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.50701022 -0.14320818 0.19058184 +C 0.98609966 -0.17012528 0.12272717 +C 0.38770312 1.15050137 0.24812882 +C -1.02699256 1.29219282 0.06688813 +C -1.89886379 0.22980566 -0.26002949 +C -1.33416176 -1.09636509 -0.27076626 +C 0.08332685 -1.26978219 -0.12380929 +H 2.85227799 -0.39333919 -0.82067662 +H 2.75938797 0.85636717 0.31452486 +H 3.05935144 -0.80641544 0.77801836 +H 0.90001893 2.07760143 0.37066334 +H -1.58109784 2.27265620 0.01590000 +H -3.02025342 0.26290312 -0.19621666 +H -1.97799802 -1.98043609 -0.31684121 +H 0.53408301 -2.20496035 0.16848005 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46798205 -0.16218726 0.33447963 +C 0.98171252 -0.11821947 -0.02595584 +C 0.29186589 -0.23636220 -1.22069371 +C -1.09505665 0.01344084 -1.27839983 +C -1.89609504 0.12694302 -0.11042175 +C -1.24025857 0.23638766 1.10094857 +C 0.17822430 0.10033838 1.11645722 +H 2.51895642 -0.46637982 1.40662301 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.51160288 -0.24950796 0.10241509 +C 0.96853930 -0.15581089 0.07082023 +C 0.12792017 -0.62932277 -0.99141502 +C -1.12101769 -0.38441521 -1.13460684 +C -1.89679134 0.28564265 -0.13126566 +C -1.14295495 0.74178344 0.98091853 +C 0.22737180 0.46104985 1.09875584 +H 3.07329226 0.66676831 -0.02233873 +H 2.84690309 -0.71446240 0.99338931 +H 2.75976610 -0.97381544 -0.73445290 +H 0.55911821 -1.33356798 -1.72759008 +H -1.59945583 -0.88088691 -1.97203541 +H -2.88119197 0.53610277 -0.32071662 +H -1.69723737 1.20147669 1.81564236 +H 0.81552494 0.67237258 2.02097726 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47182226 -0.23497786 0.06855127 +C 0.93381232 -0.03205099 0.04666609 +C 0.40066141 1.23083055 -0.09746534 +C -1.03952205 1.23917925 -0.19171651 +C -1.87269080 0.14344127 -0.10464877 +C -1.29309642 -1.14985192 0.06334703 +C 0.10046511 -1.18234110 0.19133274 +H 2.83074903 0.81685543 0.26236704 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44377136 -0.18754628 0.14538653 +C 0.97021317 -0.04016621 0.01996444 +C 0.13262132 -0.98221517 0.77370071 +C -1.25472808 -0.79678619 0.71627885 +C -1.86810088 0.14608435 -0.02767028 +C -1.08719075 1.06699336 -0.81177747 +C 0.35934144 0.83639252 -0.83441627 +H 2.83995819 -0.56993228 -0.86046702 +H 3.01184440 0.74728119 0.33883482 +H 2.70210218 -0.80954963 1.06579113 +H 0.53985226 -1.72807467 1.48350132 +H -1.77957237 -1.59156787 1.23379529 +H -2.93180680 0.24970791 -0.00071620 +H -1.59362805 1.89168072 -1.24818158 +H 0.83466309 1.30215740 -1.79100251 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46681857 -0.04835256 0.11769894 +C 0.98784465 -0.01220429 0.18330359 +C 0.18077976 1.16248560 -0.11586516 +C -1.16311443 1.18803048 -0.34760463 +C -1.86573470 0.03247646 -0.22874144 +C -1.19067693 -1.12448502 0.14448369 +C 0.27904707 -1.20301700 0.27544102 +H 2.70462370 0.98370588 -0.35723996 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47382092 -0.19950086 0.07073340 +C 0.99742782 -0.04464513 0.08529838 +C 0.10006134 -1.10362184 0.45498341 +C -1.30274701 -1.04076731 0.44926968 +C -1.82611156 0.07139277 -0.11014977 +C -1.04811311 1.19425046 -0.49857247 +C 0.34016192 1.14734435 -0.47939891 +H 2.61565924 -0.14901146 1.16547751 +H 2.65884352 -1.15550995 -0.30038676 +H 3.02188134 0.49730438 -0.58223259 +H 0.47800642 -1.93051279 0.90696597 +H -2.00521803 -1.80869651 0.78257060 +H -2.95815611 0.27492851 0.00584199 +H -1.60400617 1.95861208 -0.94437033 +H 0.95676976 2.02269959 -0.70145798 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39846134 -0.03634655 0.16982500 +C 0.95316458 -0.07586912 0.02802408 +C 0.29519802 1.01554322 0.47811773 +C -1.02878380 1.21405745 0.36120027 +C -1.85530496 0.18739682 -0.09468290 +C -1.22595489 -1.09878993 -0.52212542 +C 0.15108071 -1.22441435 -0.39686590 +H 2.90697885 -0.75580823 -0.55251062 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.38781309 -0.22633912 0.04601913 +C 0.93994832 0.03133472 0.10059788 +C 0.15096487 0.51906222 1.16534960 +C -1.21069050 0.59796995 1.02695549 +C -1.84252727 0.08127080 -0.13845605 +C -1.07904255 -0.51938665 -1.12562120 +C 0.33311415 -0.45443970 -1.07242298 +H 3.00986671 0.61318493 0.40984821 +H 2.67010331 -1.14304280 0.68225354 +H 2.82904148 -0.49912611 -0.97261798 +H 0.68203437 1.00562835 2.06868076 +H -1.86902380 1.15466261 1.81620491 +H -2.94359422 0.21183120 -0.19281545 +H -1.54992998 -0.87492371 -1.94234681 +H 0.98971260 -0.81821710 -1.89735830 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47783637 -0.07248579 0.29328397 +C 0.95063990 -0.04626444 -0.00865485 +C 0.31890586 0.67313647 -1.04025674 +C -1.08612084 0.73684770 -1.05155623 +C -1.83716083 0.08733915 -0.05722976 +C -1.28732502 -0.73256797 0.89034063 +C 0.12053459 -0.66610426 0.92742634 +H 2.91753531 -0.46669662 1.23071611 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46259689 -0.21302152 0.20978050 +C 0.96491450 -0.05222463 0.04201658 +C 0.41166899 0.91268808 -0.77380276 +C -1.03368461 0.92549431 -0.91590273 +C -1.94145358 0.16537917 -0.15136132 +C -1.28786802 -0.77029943 0.74805444 +C 0.10504354 -0.88262355 0.80715793 +H 2.63292384 -1.25518310 0.28712901 +H 3.17115450 0.00006003 -0.53151733 +H 2.79306769 0.07480015 1.20042634 +H 1.04806948 1.36165857 -1.51636982 +H -1.42704415 1.49932170 -1.81390548 +H -2.99263072 0.26669681 -0.32356155 +H -1.87910819 -1.43985581 1.36355853 +H 0.45226461 -1.52385068 1.74077880 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42534900 0.02295196 0.08992352 +C 0.92269111 0.00917473 -0.17693916 +C 0.24269564 1.14655995 0.23119704 +C -1.14245176 1.23917961 0.22847201 +C -1.85296082 -0.00414788 0.04880869 +C -1.16651618 -1.19975162 -0.15120503 +C 0.25473157 -1.21590221 -0.38157815 +H 2.75728035 -0.83740318 0.78024012 +H 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0.13503660 +C 0.94046140 0.13650246 0.04523541 +C 0.36735412 -0.08945111 -1.20068991 +C -1.00001776 -0.23433688 -1.25401640 +C -1.82542372 -0.01875153 -0.12177021 +C -1.24117339 0.25100091 1.17558122 +C 0.10550104 0.39013314 1.18777812 +H 2.07774091 -1.40083063 0.08813816 +H 3.04539323 0.06934529 -0.66097069 +H 2.80330443 -0.12906826 1.10086441 +H 1.03927648 -0.22093157 -2.08977342 +H -1.62287045 -0.46162516 -2.14535475 +H -2.94707394 0.03975483 -0.18729176 +H -1.70487738 0.45488548 2.14475799 +H 0.60568446 0.60760081 2.14172506 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43712950 -0.26104027 0.11730456 +C 0.97278422 -0.00228564 0.01260032 +C 0.22467625 -0.49616942 -1.12121391 +C -1.14338279 -0.30891433 -1.22264552 +C -1.84026146 0.05641240 -0.01746416 +C -1.15983617 0.62526423 1.09556127 +C 0.20402928 0.47897729 1.08416522 +H 2.94847035 0.64834815 -0.14551654 +H 2.77854681 -0.48381823 1.10878026 +H 2.65589833 -1.12173271 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0.93306398 0.04702910 0.13583045 +C 0.33271754 0.45555457 -1.06617475 +C -1.07715416 0.52992272 -1.23473620 +C -1.83741069 0.10307552 -0.14345379 +C -1.17273450 -0.36961612 1.02820599 +C 0.18480757 -0.66722089 1.04574978 +H 2.67126131 -0.16639663 1.27170122 +H 2.63169479 -1.00149071 -0.41845402 +H 2.69729924 0.87113112 -0.25560871 +H 0.97598886 0.63026869 -1.88354707 +H -1.63130546 1.08905518 -2.02095747 +H -2.90475106 0.18337597 0.09276490 +H -1.89524603 -0.74068850 1.76259601 +H 0.63963848 -1.11667717 1.90763807 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.38843107 -0.11981348 0.12974112 +C 0.90249860 -0.14050712 0.06989082 +C 0.40473697 1.06464732 0.45714712 +C -1.03701067 1.23557019 0.45452923 +C -1.82366633 0.19606519 -0.06981385 +C -1.24497926 -0.96873814 -0.65765530 +C 0.09487416 -1.25703073 -0.34613213 +H 2.89645767 -0.04343102 1.15720451 +H 2.76287699 -1.18701708 -0.15133572 +H 2.89284921 0.39790085 -0.69817179 +H 0.96626949 1.95289195 0.82158226 +H -1.47896898 2.21268630 0.61128110 +H -2.92339706 0.30826536 -0.28922769 +H -1.97180402 -1.69596112 -1.02168036 +H 0.61072212 -2.06560826 -0.87826407 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43491030 -0.04849441 0.33456665 +C 0.95122671 -0.13213427 0.06066541 +C 0.12843283 -1.28436196 0.06234035 +C -1.27707183 -1.05414569 0.11956842 +C -1.87695694 0.10995787 0.01555461 +C -1.02323401 1.26213479 -0.36524796 +C 0.35356483 1.11960506 -0.28088614 +H 2.87774920 -0.88701606 0.91196030 +H 2.91210890 0.00162039 -0.64991456 +H 2.64677691 0.83878678 0.89539808 +H 0.55757296 -2.22656417 0.32169414 +H -1.92328680 -1.93644762 0.04640015 +H -2.91915250 0.26757446 0.05539212 +H -1.42460680 2.31817055 -0.28205469 +H 0.95649695 1.95202792 -0.66138726 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40612340 -0.17428310 -0.00205006 +C 0.95116836 -0.02108847 0.15344647 +C 0.10251918 -0.94931221 0.73313177 +C -1.26654649 -0.84550089 0.75285590 +C -1.89397430 0.11140153 -0.14715680 +C -0.97937155 1.01078355 -0.78112644 +C 0.36446685 0.92101002 -0.67528582 +H 2.55589008 -1.28601921 -0.18226530 +H 2.94986081 0.29374328 -0.88889819 +H 3.01444697 0.23216727 0.86211032 +H 0.54494137 -1.68742144 1.42662871 +H -1.86710250 -1.61577857 1.24214423 +H -3.02120447 0.14043637 -0.25447580 +H -1.55168867 1.77299285 -1.39867115 +H 1.13580930 1.51939404 -1.20880651 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.54973102 0.06260022 0.24035969 +C 0.94278276 -0.09062620 0.03492994 +C 0.15082921 -0.11858677 1.18188179 +C -1.20843101 0.05700829 1.11314428 +C -1.93998218 0.10034920 -0.11205945 +C -1.10488331 -0.02698046 -1.29376209 +C 0.29662445 -0.02736306 -1.19291234 +H 2.87716937 -0.82703739 0.86849385 +H 2.97482371 -0.02515062 -0.66263551 +H 2.84918380 0.98837686 0.71629351 +H 0.57244611 -0.05368230 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0.26209134 -0.59814167 -0.93088686 +C -1.13038933 -0.64934105 -1.12280905 +C -1.87277687 -0.04602062 -0.06753566 +C -1.16275036 0.80262685 0.77577758 +C 0.24282029 0.84502816 0.96217847 +H 2.80103135 -1.22307456 -0.15439402 +H 2.83166289 0.39401436 -0.51475352 +H 2.86216807 0.01121137 1.13911366 +H 1.00872350 -1.02291226 -1.68620849 +H -1.75487339 -1.19931412 -1.77685452 +H -2.91358471 0.11918590 0.07401962 +H -1.83260798 1.43655372 1.35536051 +H 0.55593842 1.14307797 1.96641135 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46452928 -0.14993154 0.18682896 +C 1.01316464 -0.14213714 -0.05100304 +C 0.08480934 -0.96827710 0.66235936 +C -1.33476508 -0.82586157 0.74946374 +C -1.84221220 0.16239618 -0.05597215 +C -1.07737958 1.03357077 -0.74170786 +C 0.38278115 0.85930926 -0.84282178 +H 2.51303482 0.45243803 1.15485382 +H 2.80731320 -1.17716885 0.47656637 +H 3.08088708 0.25795242 -0.72589910 +H 0.58103979 -1.69850409 1.30692267 +H 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0.33430693 0.06739337 +H -1.65817487 -1.60238445 -1.49985254 +H 0.66808587 -1.81635702 -1.29670680 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.37282729 -0.21245530 0.03004342 +C 0.95974904 -0.03494313 0.24102347 +C 0.12313916 -1.11338031 0.40466696 +C -1.24454415 -1.22074783 0.05283521 +C -1.75554311 0.09228593 -0.28022158 +C -1.09329164 1.30428255 -0.32548010 +C 0.33089346 1.22740138 -0.05247341 +H 2.66278768 -1.25239301 0.34995759 +H 2.59771228 -0.09172908 -1.06569862 +H 2.97794986 0.52037323 0.56823629 +H 0.71105844 -1.95319271 0.85229379 +H -1.85500407 -2.10331154 -0.07823403 +H -2.78526068 0.01212897 -0.50021303 +H -1.59921181 2.23498511 -0.51289541 +H 0.94552511 2.12857223 -0.45155880 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45975137 -0.26862603 0.24526983 +C 0.95218903 -0.00405062 0.00358309 +C 0.31891423 -0.09125480 -1.28033233 +C -1.08979368 -0.08585298 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0.20636670 -0.25808045 +C -1.10907495 0.98434120 0.60078996 +C 0.28206217 0.87443984 0.81282985 +H 3.15874863 0.00346642 -0.65866184 +H 2.77782321 0.34925890 1.06053615 +H 2.58124900 -1.21775830 0.30875671 +H 0.77970171 -1.64806855 -1.20229888 +H -1.64424431 -1.77382362 -1.30209768 +H -2.97669291 0.38060641 -0.31101856 +H -1.72599256 1.62347639 1.21166348 +H 0.84565544 1.41354215 1.57338178 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43922639 -0.31117514 0.11209128 +C 0.95829016 -0.05529360 0.06703039 +C 0.36712155 0.79120517 -0.84599918 +C -1.04752731 0.79911494 -1.06233203 +C -1.87588859 0.16296415 -0.16870847 +C -1.26753664 -0.63995117 0.87354678 +C 0.12598571 -0.67380273 1.05898535 +H 2.86511159 -0.26088977 1.07315767 +H 2.67038321 -1.37155116 -0.13194138 +H 2.94723463 0.41253632 -0.64400077 +H 0.88817167 1.26828420 -1.65748751 +H -1.30553150 1.48355734 -1.88522279 +H -2.86240888 0.00195994 -0.55008513 +H -2.10745192 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0.59324771 -1.41252959 1.65566206 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48678255 -0.17122385 0.13390782 +C 0.99758780 -0.17974298 0.14821397 +C 0.15971471 0.35196736 1.07760251 +C -1.19561672 0.66641194 0.96690214 +C -1.88643432 0.30493531 -0.17404741 +C -1.10891044 -0.44117516 -1.13304114 +C 0.21901251 -0.58165514 -0.98497891 +H 2.85334945 -0.09968109 1.11214638 +H 2.89777207 -1.04273605 -0.33174348 +H 2.81810665 0.70677507 -0.59114623 +H 0.62251943 0.76028633 2.04745030 +H -1.69357014 1.28963733 1.75759244 +H -3.00879955 0.51205599 -0.37225541 +H -1.34612346 -0.62376267 -2.18301201 +H 0.76366085 -0.89982963 -1.85013092 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42468810 -0.12411511 0.08920989 +C 0.86183518 -0.10754599 0.14431287 +C 0.37133819 -0.38547125 -1.09248114 +C -0.98562121 -0.16908132 -1.21140492 +C -1.80302572 0.12307821 -0.20253459 +C -1.26024806 0.43625641 1.06545484 +C 0.08787332 0.23785222 1.24091876 +H 2.63010693 0.75777107 -0.45871866 +H 3.01237369 -0.18511391 0.98871350 +H 2.73057818 -1.03917420 -0.58471644 +H 1.02444017 -0.45095843 -2.01609182 +H -1.41433954 -0.35605261 -2.20199323 +H -2.91989565 0.15457401 -0.35175806 +H -1.89006925 0.57613385 1.98854196 +H 0.43934807 0.41325456 2.23783040 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45221424 0.01280877 0.27112681 +C 0.98158681 -0.00931039 -0.06985279 +C 0.28805506 1.19091141 -0.07390650 +C -1.08223653 1.15760231 -0.27303877 +C -1.92618239 0.01853938 -0.05592039 +C -1.17627263 -1.22343433 0.11601184 +C 0.16474280 -1.14985418 0.04502050 +H 3.04529309 -0.46023157 -0.47099674 +H 2.81292295 1.07039487 0.20401894 +H 2.54355335 -0.52298850 1.22344947 +H 0.93847322 2.04974604 -0.23099405 +H -1.69184935 2.16160607 -0.35476419 +H -3.01598191 -0.03896432 -0.13665362 +H -1.78821647 -2.10529137 0.13929878 +H 0.70796335 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0.14929256 -0.73730457 0.95281315 +H 2.87583494 -0.58018303 -0.55869955 +H 2.78447700 1.12635684 -0.05024032 +H 2.82063317 -0.12705956 1.27090800 +H 0.98836064 1.02075851 -1.75764596 +H -1.62524509 1.11180806 -1.96950686 +H -2.97344518 0.20425674 -0.23905282 +H -1.87335241 -0.89585251 1.89554238 +H 0.66306472 -1.34561384 1.73873222 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41944313 -0.33658421 0.09933096 +C 0.96919024 -0.15220030 0.10626822 +C 0.29660037 1.02580130 0.54887873 +C -1.09930038 1.16332233 0.58507532 +C -1.89283288 0.21621475 -0.09474764 +C -1.18592250 -0.82514030 -0.68658638 +C 0.20778708 -1.04441130 -0.56531686 +H 2.96406341 0.48841479 -0.17595200 +H 2.69201541 -0.34167805 1.10145068 +H 2.56228471 -1.19489634 -0.55624366 +H 0.99567020 1.78927326 0.98267037 +H -1.65035260 2.07827687 0.86977106 +H -3.00949812 0.16577815 -0.10371799 +H -1.87263072 -1.57166243 -1.08622849 +H 0.71501058 -1.97239757 -0.94646513 +15 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1.12492168 0.50132787 +H 2.86254334 -0.59717792 -0.77357209 +H 2.82484913 0.96227825 0.19688202 +H 3.03596330 -0.34490654 0.81905478 +H 0.58429015 -2.26152396 -0.42510030 +H -1.81615376 -1.87975681 -0.83631682 +H -2.99082446 -0.03526267 -0.20684369 +H -1.81502175 1.99028659 0.62080938 +H 0.98380071 1.87717712 0.88045090 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.38522959 -0.27788240 0.22285758 +C 0.94408917 -0.10746886 -0.00042875 +C 0.41136092 0.81850451 -0.83647728 +C -0.99343359 0.94695950 -0.87321478 +C -1.81347656 0.17059372 -0.13028263 +C -1.32797706 -0.72752953 0.74918038 +C 0.09183196 -0.80028629 0.84125000 +H 2.88638854 -0.02333766 -0.71043545 +H 2.60015917 0.52750617 0.99415296 +H 2.60639906 -1.24463034 0.62020552 +H 1.16745007 1.33086801 -1.46686637 +H -1.41397643 1.81144106 -1.51493287 +H -2.91929770 0.29755762 -0.33353287 +H -1.89974248 -1.51765811 1.23182905 +H 0.57581586 -1.45332205 1.50339913 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45183802 -0.24021448 0.13791440 +C 0.93785822 0.01441145 0.05719369 +C 0.13246498 -0.93864274 0.73368913 +C -1.24226058 -0.92429048 0.65386856 +C -1.90404069 0.14998537 -0.05742310 +C -1.04918313 1.07450354 -0.75478005 +C 0.34975860 0.87436336 -0.83430129 +H 2.65737295 -1.09029126 0.74943942 +H 2.84843254 -0.49223754 -0.87737763 +H 3.29129744 0.55543977 0.44246864 +H 0.54677200 -1.63142955 1.43622434 +H -1.86048615 -1.49265337 1.30998969 +H -2.98383093 0.31377450 -0.03042428 +H -1.56793761 1.92627430 -1.14460039 +H 0.92406327 1.79177237 -1.12430418 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45517969 -0.13464126 0.29105279 +C 0.95855403 -0.05300782 0.04590549 +C 0.20409375 0.67556167 0.94154841 +C -1.18211412 0.86710006 0.84244061 +C -1.85869300 0.18083866 -0.21248046 +C -1.15414047 -0.73396683 -1.00148284 +C 0.25952956 -0.74969780 -0.99965042 +H 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0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48690844 0.07755484 0.14072454 +C 1.02128446 -0.09919628 0.11751215 +C 0.24489158 -1.17679787 0.16410939 +C -1.24268150 -1.14696467 0.08672894 +C -1.95279825 0.05081093 -0.08051688 +C -1.12532079 1.19143200 -0.14547396 +C 0.23454288 1.07166958 -0.31213960 +H 2.90007186 0.48073733 -0.83128202 +H 2.87664652 0.69799447 0.98546231 +H 3.04496193 -0.93988580 0.41834328 +H 0.67461759 -2.04394579 0.71434748 +H -1.68439138 -2.14259839 -0.13349266 +H -3.04161525 0.12289109 -0.15090720 +H -1.59197927 2.22543788 -0.07588624 +H 0.79186887 1.97581553 -0.57964993 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39367962 -0.21078005 0.22703727 +C 0.93388849 -0.07418144 0.02615958 +C 0.26990187 -0.77725887 -0.87734795 +C -1.15315104 -0.72079909 -0.98873913 +C -1.81526971 0.00598542 -0.02928445 +C -1.13286865 0.86537629 0.82516646 +C 0.18619549 0.94918609 0.76492089 +H 2.93064761 -0.59211367 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48555589 -0.19846348 0.17190900 +C 0.95225608 -0.07797067 -0.06960452 +C 0.11187548 -1.16697741 0.17128602 +C -1.23782694 -1.06775677 0.23749956 +C -1.87294948 0.12537220 -0.06542784 +C -1.11097527 1.25980735 -0.29265910 +C 0.34784067 1.16389656 -0.22898552 +H 3.01247287 0.69718635 0.53734916 +H 2.54031157 -1.00726962 0.89961314 +H 3.06172442 -0.46568033 -0.75169754 +H 0.68771136 -2.10798597 0.42170179 +H -1.94550955 -1.87649715 0.76304418 +H -2.96141386 0.14180280 -0.09366165 +H -1.58730030 2.23295665 -0.46086386 +H 1.05554128 1.93496704 -0.40936410 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42207384 -0.28746760 0.14762656 +C 0.88184059 -0.08581377 0.12491645 +C 0.19334173 0.74584109 1.01633060 +C -1.13782728 0.98591053 0.84755546 +C -1.84030592 0.10314375 -0.14658663 +C -1.11378229 -0.72856069 -1.00294423 +C 0.28471297 -0.72076881 -0.96037298 +H 2.93578553 0.56005359 0.58349240 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45280027 -0.02660194 0.17270426 +C 0.98118466 -0.01189401 0.09323482 +C 0.30845034 0.82549292 -0.85840446 +C -1.08435035 0.82692975 -0.95911956 +C -1.86791420 0.10468756 -0.09368716 +C -1.24035800 -0.74894589 0.83166081 +C 0.12260023 -0.93849629 0.80709511 +H 2.82985306 -0.30327061 -0.78716862 +H 2.93238282 0.85811990 0.48401365 +H 2.79250693 -0.65386903 1.02921522 +H 0.94424683 1.45229650 -1.42109752 +H -1.46483123 1.36487436 -1.81230950 +H -2.90490794 0.08822664 -0.14978588 +H -1.81220996 -1.56357300 1.20468521 +H 0.58657557 -1.61306143 1.53080297 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40609765 -0.07396833 0.18542294 +C 0.93473148 -0.03016739 0.03322001 +C 0.24105670 -1.22441959 0.17378038 +C -1.18867707 -1.16153622 0.10890409 +C -1.88620341 0.11080508 -0.13712952 +C -1.08803833 1.19359934 -0.22728069 +C 0.28994927 1.19337821 -0.17382421 +H 2.87918735 -0.31729051 -0.68759280 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46703315 -0.08418497 0.12039189 +C 0.96186292 0.05913584 -0.07976505 +C 0.19435525 0.66930705 0.92642683 +C -1.14335096 0.73940665 0.91411585 +C -1.81133521 -0.15823488 0.12854417 +C -1.16348469 -0.66530848 -0.98066461 +C 0.17108563 -0.49549502 -1.07404983 +H 3.07926178 0.49991447 -0.58905584 +H 2.71363664 0.13881606 1.13804996 +H 2.90850902 -1.13389874 0.11348031 +H 0.65784276 1.21807039 1.71634007 +H -1.63465309 1.18778348 1.75147951 +H -2.87676644 -0.35358721 0.14128342 +H -1.70535028 -1.38676822 -1.75056922 +H 0.71641260 -0.93923020 -1.98406672 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.37809563 -0.40852478 0.12083165 +C 0.98948073 -0.07371751 -0.08174208 +C 0.28576881 1.05316067 0.54678363 +C -1.07487071 1.18037510 0.58892673 +C -1.82418168 0.25831112 -0.08837753 +C -1.19583726 -0.87468451 -0.63860267 +C 0.15066171 -1.03612089 -0.52431118 +H 3.12362814 0.12254106 -0.52991265 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39147258 -0.29970977 0.15835235 +C 0.94727600 -0.07726390 0.12648386 +C 0.39857146 0.71293563 -0.90508479 +C -0.94241494 0.91829646 -1.03988731 +C -1.79840684 0.25737458 -0.10668331 +C -1.35281885 -0.61777455 0.87613767 +C 0.05982831 -0.83067405 0.88067031 +H 2.66659927 -0.65231276 -0.84122735 +H 3.02866364 0.59547454 0.43731913 +H 2.50597239 -1.09552896 0.90090984 +H 1.00766301 1.40428138 -1.56471241 +H -1.50622332 1.33617508 -1.95775509 +H -2.88837481 0.47783986 0.00830507 +H -1.81298840 -1.26093328 1.58653975 +H 0.53177625 -1.55671525 1.55062425 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40077591 -0.20046788 0.22347081 +C 0.93592149 -0.07890700 0.10032057 +C 0.12058530 -1.21586943 0.14473927 +C -1.31254780 -1.09259307 0.05578468 +C -1.80281830 0.22897077 -0.17960820 +C -1.02563775 1.28165376 -0.21995898 +C 0.34957463 1.10587573 -0.12356643 +H 2.87584281 -0.85946095 0.91095352 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.54655623 0.12356197 -0.04464172 +C 1.00567698 -0.06149402 -0.01687181 +C 0.23530459 -0.60428786 1.08038926 +C -1.16128075 -0.38367343 1.13087130 +C -1.95022452 -0.00914759 -0.01675467 +C -1.21685266 0.40611184 -1.10808754 +C 0.19521292 0.42051467 -1.06385958 +H 2.79645348 0.10018327 0.95943832 +H 3.12337375 -0.75879353 -0.45923063 +H 2.87300396 1.06065905 -0.54092973 +H 0.65376782 -0.87377650 2.04090810 +H -1.59686089 -0.49001539 2.13918781 +H -2.97380424 0.28590208 0.04927966 +H -1.57512724 1.08264601 -1.82277048 +H 0.81753725 0.88626248 -1.90098619 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.50027752 -0.02619055 0.25574505 +C 0.96824038 -0.01677959 -0.02729377 +C 0.23892117 -0.12710167 1.19462252 +C -1.11416066 -0.03399566 1.11961591 +C -1.90740705 -0.05046750 -0.05661398 +C -1.18458080 0.12552887 -1.25875807 +C 0.20343459 0.08713335 -1.25646353 +H 2.94929457 -0.19074675 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47117019 -0.26034510 0.13405323 +C 0.88950479 -0.08877149 0.13205098 +C 0.30456057 1.07506323 0.61118472 +C -1.12310600 1.22135901 0.37807721 +C -1.86265898 0.18545583 -0.18595229 +C -1.16730881 -0.95949644 -0.57761097 +C 0.16356386 -1.14037502 -0.47259322 +H 2.81051922 -1.20306504 0.63187379 +H 2.76940608 -0.14491755 -0.94018424 +H 2.80684304 0.58989352 0.72045642 +H 1.14309812 1.75673223 0.92056400 +H -1.69179165 2.07867479 0.83254290 +H -2.85766888 0.28978848 -0.47939640 +H -1.75970364 -1.69697547 -1.04851520 +H 0.64344031 -2.06086040 -0.86553687 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46652031 -0.26276690 0.23601890 +C 0.97942060 0.10900986 0.05760715 +C 0.29843888 0.11143074 -1.13099384 +C -1.04587853 0.11678301 -1.27661383 +C -1.90939975 0.09161562 -0.18074620 +C -1.26948905 -0.07784572 1.10605383 +C 0.17207378 -0.02029600 1.15942717 +H 2.49019098 -1.40407610 0.32950807 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39760375 -0.20353524 0.26177323 +C 0.97504038 -0.04752333 0.13397317 +C 0.11715640 -0.89054543 0.89471000 +C -1.28018343 -0.67710197 0.86599040 +C -1.85009611 0.21710901 -0.14727636 +C -0.97220486 0.85335410 -1.11333323 +C 0.31505862 0.81511378 -0.89282632 +H 2.78488946 -0.40250227 -0.78323156 +H 2.87763238 0.74941325 0.49777266 +H 2.68685818 -1.03040981 0.90294123 +H 0.64158583 -1.49849498 1.68158960 +H -1.84487271 -1.25354743 1.55540848 +H -2.94585156 0.21612564 -0.24730609 +H -1.67073286 1.21415651 -1.95523763 +H 1.01708114 1.20961142 -1.68710625 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45643330 -0.27001858 0.09765890 +C 0.94629264 -0.08191669 0.13012271 +C 0.21872693 0.94098055 0.85016102 +C -1.17835784 1.02624691 0.72963095 +C -1.82493746 0.17830861 -0.22388303 +C -1.12848687 -0.80223083 -0.88015312 +C 0.19791196 -0.93703955 -0.70823288 +H 2.91487551 0.17652377 -0.70135677 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49779367 -0.02411144 0.16625805 +C 0.98051208 0.06334531 -0.03018418 +C 0.22952676 -0.07190456 1.13732564 +C -1.22004795 -0.06070419 1.19717741 +C -1.89410162 0.02542853 -0.05514609 +C -1.13389456 0.05356181 -1.21225357 +C 0.23098801 0.01809033 -1.27027094 +H 2.98713970 0.78727502 -0.38159987 +H 2.70154119 0.01757588 1.25903475 +H 3.05120587 -0.88863450 -0.01416290 +H 0.84444296 -0.08716920 2.07376456 +H -1.84191096 -0.09004989 2.10643697 +H -3.04543662 -0.02690128 0.05944316 +H -1.74662042 0.21945500 -2.00026417 +H 0.73443359 0.02548209 -2.30245066 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.45448732 -0.33175591 0.16469030 +C 0.89495170 -0.10647005 -0.02064504 +C -0.01374282 -1.19435859 0.37857246 +C -1.32928336 -1.07565451 0.22166657 +C -1.77779257 0.25198627 -0.03007443 +C -0.98398203 1.36211538 -0.36384097 +C 0.42120820 1.12501001 -0.39052644 +H 2.43193412 -1.40061831 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.52057815 -0.11907452 0.13035716 +C 1.02992427 0.05488353 -0.06728396 +C 0.23249358 0.62027019 0.99420542 +C -1.15390921 0.42284483 1.08100414 +C -1.95776224 -0.18487121 0.09111229 +C -1.21839499 -0.40601686 -1.12965393 +C 0.22622749 -0.32819355 -1.13515806 +H 2.87196302 0.62428433 0.83673197 +H 2.70937395 -1.10236824 0.56019390 +H 3.18768001 0.11288720 -0.78291899 +H 0.67642444 1.32723975 1.68477201 +H -1.56063032 0.74138409 2.03482223 +H -2.97509313 -0.41202083 0.16396207 +H -1.64284146 -0.97029626 -2.01855731 +H 0.55637825 -1.03300560 -2.05626631 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46016622 -0.25772232 0.27144516 +C 0.97903335 -0.03309939 0.13377689 +C 0.19834906 -1.24191737 0.09830840 +C -1.23265076 -1.11268651 -0.01359532 +C -1.90655422 0.13032365 -0.13481939 +C -1.09006822 1.34151793 -0.17222235 +C 0.29848647 1.18892336 -0.18707313 +H 3.00294065 0.49923378 0.86902016 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.56806302 -0.27632093 0.21405721 +C 0.97390133 -0.07223638 0.06412809 +C 0.21180788 0.15955248 1.19799173 +C -1.27441180 0.32290816 1.07738459 +C -1.92460966 0.12742452 -0.10959551 +C -1.13866675 -0.13350926 -1.28184032 +C 0.25188303 -0.08435314 -1.21766639 +H 3.30492592 0.15882976 -0.49899551 +H 2.79373121 -0.19930106 1.31874216 +H 2.66166568 -1.42256260 0.13099590 +H 0.63382071 0.26277700 2.21690536 +H -1.87659216 0.43738309 1.98380983 +H -2.92252588 0.46550366 -0.11211595 +H -1.49874806 -0.00619055 -2.30501533 +H 0.86031634 -0.21318582 -2.07179046 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.41242719 -0.11701207 0.05918603 +C 0.88075691 -0.29666778 0.07361676 +C 0.29360294 -0.01586946 -1.18226016 +C -1.06605303 0.09364621 -1.28660560 +C -1.78411007 0.23834325 -0.05041746 +C -1.20329070 0.16798896 1.16645837 +C 0.14593422 -0.15210426 1.21192992 +H 2.49546766 0.90733731 0.53299046 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48593903 -0.29371688 0.12510905 +C 0.98808652 -0.06531697 0.02287383 +C 0.32133260 0.86177421 0.85803282 +C -1.10356855 1.14071560 0.67170036 +C -1.90465760 0.20511141 -0.09999521 +C -1.24370182 -0.81769317 -0.83189046 +C 0.13851266 -0.99160171 -0.74272656 +H 2.93908334 -0.48186463 1.11286020 +H 2.84538102 -1.19149935 -0.39485258 +H 3.00044870 0.57679147 -0.24569055 +H 0.77658731 1.64538753 1.36086845 +H -1.54724252 2.03130817 1.14846265 +H -2.91531849 0.33039784 -0.40481499 +H -1.87332082 -1.58123243 -1.36460650 +H 0.56443882 -1.79607081 -1.24850428 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42582083 -0.00355237 0.17747882 +C 0.93409002 0.01318850 0.10024415 +C 0.28792888 0.16501746 -1.13753355 +C -1.04889870 0.34988743 -1.19669819 +C -1.82483172 0.25378793 -0.10345077 +C -1.23916733 -0.36456582 1.03351402 +C 0.14945921 -0.39742413 1.13754988 +H 2.95467591 0.92130226 0.53265989 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47018123 -0.37253663 0.13615856 +C 0.99556094 -0.09611176 0.03051437 +C 0.18533683 -0.46127591 -1.03978515 +C -1.15256810 -0.20205387 -1.18198431 +C -1.88534534 0.24691278 -0.09711590 +C -1.16287661 0.50707901 1.02040303 +C 0.22631752 0.45486003 1.08979809 +H 2.61622167 -1.19082963 0.85991353 +H 2.90314102 -0.65061325 -0.88932049 +H 3.05343127 0.56338584 0.52666378 +H 0.91202772 -0.71184313 -1.83631754 +H -1.60501957 -0.83641315 -2.01583791 +H -2.98226643 0.42094716 -0.08247444 +H -1.84865010 0.59908009 1.95416260 +H 0.80476081 0.89144468 1.98452997 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44615817 -0.21663933 0.31412560 +C 0.96169996 -0.01841529 0.04818145 +C 0.13046388 0.26929894 1.11944246 +C -1.28450704 0.23202328 1.10668552 +C -1.84873807 0.09213124 -0.12462873 +C -1.06486487 -0.07480991 -1.27281737 +C 0.34652284 -0.24860597 -1.23603189 +H 2.88401675 -1.23580980 0.04175473 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39151549 -0.12699473 0.01201750 +C 0.91578954 -0.09449233 0.14399473 +C 0.05824587 -1.20980906 0.38591146 +C -1.28801537 -1.14892471 0.17210928 +C -1.75709403 0.12627655 -0.30937389 +C -1.01480460 1.24288177 -0.31578261 +C 0.38229406 1.22251463 -0.07392132 +H 2.82577133 -1.00167072 0.69979835 +H 2.79008627 0.00056765 -1.05699074 +H 2.71881199 0.73672545 0.57603860 +H 0.58161813 -2.19561934 0.75829142 +H -1.88347399 -1.99855816 0.11238805 +H -2.81728935 0.11450452 -0.64913237 +H -1.47460306 2.08908749 -0.73981524 +H 0.97777885 2.11969042 0.12192368 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39642596 -0.16833049 0.17597184 +C 0.91265637 -0.10308646 0.07761307 +C 0.10739129 -1.23238897 0.26374534 +C -1.22822261 -1.06167042 0.13785784 +C -1.78267169 0.12623914 -0.20430493 +C -1.08802187 1.33242500 -0.31940448 +C 0.35090849 1.12308133 -0.14978334 +H 2.89777923 -1.17174172 0.58473718 +H 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.39240742 -0.17577553 0.09894429 +C 0.91167933 -0.12260464 0.17170611 +C 0.34365374 -0.30771011 -1.09398854 +C -1.00141490 -0.18621419 -1.31762648 +C -1.82395792 0.20616497 -0.21604082 +C -1.25397301 0.34401619 1.09168184 +C 0.12372784 0.27056819 1.25854504 +H 2.67778635 0.06370916 -0.91547912 +H 2.79939127 0.53132010 0.93701506 +H 2.83494043 -1.31954706 0.12508620 +H 1.01433313 -0.48973483 -2.03777623 +H -1.42279458 -0.25919092 -2.29070473 +H -2.90445256 0.24195029 -0.00134380 +H -1.92315793 0.66558254 1.89753342 +H 0.59270954 0.22815104 2.36715174 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.44137263 -0.17059509 0.06919786 +C 0.98923677 -0.12169957 0.09413772 +C 0.16748254 -1.20063233 -0.42535192 +C -1.23613787 -1.00175214 -0.54150361 +C -1.83364892 0.18792506 -0.08577446 +C -1.11056948 1.18675888 0.49932691 +C 0.27978206 1.09826303 0.42124069 +H 2.95393181 -0.41449744 1.03433526 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.57768321 -0.20898348 0.29874086 +C 0.92964470 -0.16738711 -0.06992133 +C 0.03282772 -0.93184900 0.73206055 +C -1.33857918 -0.66394067 0.80591500 +C -1.89235616 0.26005420 -0.07783062 +C -1.03409731 0.93872285 -0.91583794 +C 0.38514769 0.76896906 -0.85102051 +H 3.21754813 -0.83841300 -0.35443515 +H 3.07932186 0.78664052 0.28577268 +H 2.55192375 -0.58249283 1.35426688 +H 0.42780411 -1.71618247 1.43318701 +H -1.82519186 -0.92777103 1.63545156 +H -2.95455074 0.41865551 -0.19767503 +H -1.43034661 1.42834246 -1.76789093 +H 0.98179621 1.48501098 -1.45977688 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.42017698 -0.32492924 0.11480028 +C 0.94213456 -0.05586455 0.08324826 +C 0.35843483 0.30804980 -1.06463003 +C -1.11289191 0.21318115 -1.32516563 +C -1.83629084 -0.00112460 -0.17900690 +C -1.23472428 -0.03605832 1.10819268 +C 0.13141496 -0.01490170 1.23412037 +H 3.03383970 0.63423812 0.15824340 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47935867 0.01692963 0.14515679 +C 0.98957485 -0.06851073 0.06951020 +C 0.20906793 0.80631655 0.88376200 +C -1.17407238 0.89812922 0.67752147 +C -1.89356387 0.08185821 -0.19610089 +C -1.16992223 -0.84343463 -0.90173632 +C 0.26027161 -0.87951869 -0.69586855 +H 2.79239893 0.62671143 -0.66312945 +H 2.92809010 0.41979325 0.95961124 +H 2.72183275 -1.05832696 -0.01681292 +H 0.71163505 1.39504111 1.66459358 +H -1.79186130 1.47578192 1.38687813 +H -2.97862935 0.09468343 -0.22767188 +H -1.55820632 -1.37348068 -1.73713231 +H 0.74111265 -1.71925974 -1.15405476 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.43407607 -0.10632998 -0.03493801 +C 0.94613451 0.07005810 0.05587348 +C 0.18130817 0.92877299 -0.82062197 +C -1.14018321 0.78943622 -0.90055060 +C -1.91132629 -0.13325250 -0.11737629 +C -1.12865055 -0.81067240 0.84810418 +C 0.28220370 -0.69614035 0.98171514 +H 3.01802468 0.38767627 -0.78020310 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.49577498 0.05762610 0.04381148 +C 0.97566873 -0.14176208 0.00033054 +C 0.18883543 -0.08045592 1.22264826 +C -1.23393917 -0.10617518 1.16197240 +C -1.88554633 0.08766275 -0.05978589 +C -1.15314353 0.12575169 -1.24763584 +C 0.29249132 -0.00383829 -1.13442349 +H 3.19653654 -0.80770117 -0.26265717 +H 2.84938955 0.89543915 -0.66250706 +H 2.69308639 0.41848311 1.03655410 +H 0.63052350 -0.24090189 2.21462965 +H -1.81563199 -0.42219791 2.05031300 +H -2.96519423 0.32542923 -0.02542047 +H -1.64754248 0.50395483 -2.15079355 +H 0.87035614 0.05784288 -2.04351854 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.47126675 -0.06076692 0.20699798 +C 0.92194718 -0.12204740 0.04519994 +C 0.27991319 0.98763609 0.70095271 +C -1.07960999 1.20285964 0.37353399 +C -1.87280118 0.19756843 -0.17083323 +C -1.21567070 -1.04208255 -0.56989014 +C 0.19410802 -1.17418635 -0.55281955 +H 2.95881891 0.10579749 -0.86204827 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.54653287 -0.01739122 -0.01304022 +C 0.94107217 0.04922203 0.06366691 +C 0.25454006 -1.08087087 -0.43798384 +C -1.13626349 -1.15780818 -0.46496314 +C -1.89264798 -0.05005333 -0.01559622 +C -1.24396777 1.13187397 0.36826795 +C 0.18696640 1.13785744 0.53793705 +H 2.90214634 0.83411813 -0.60713041 +H 3.02595687 -0.11145665 1.02410579 +H 3.00678062 -0.89553720 -0.48754802 +H 0.84681189 -2.00414371 -0.63526011 +H -1.73392928 -2.04495454 -0.87806088 +H -2.98737788 -0.13183677 -0.05429774 +H -1.72862971 2.17410254 0.45568767 +H 0.76466972 2.02801919 0.72696322 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48974967 0.06910236 0.09352294 +C 0.94568568 -0.10413877 0.08320220 +C 0.28023645 -0.67644244 -1.03888559 +C -1.12765062 -0.34299305 -1.15868366 +C -1.79670262 0.33511692 -0.19019675 +C -1.22709572 0.52363390 1.04429030 +C 0.12221771 0.13575986 1.15036905 +H 2.63002920 -0.18987523 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.48434973 -0.29258740 0.30412659 +C 0.94938695 -0.14642209 0.01192789 +C 0.23451529 0.39295325 1.12977922 +C -1.18589568 0.55064696 1.03017271 +C -1.86319149 0.08092131 -0.10435330 +C -1.17168307 -0.23096102 -1.21921432 +C 0.28532037 -0.26753983 -1.22519135 +H 3.05603981 -0.53529418 -0.61174816 +H 2.82068086 0.51611310 1.04262817 +H 2.44167161 -1.32280481 0.84848964 +H 0.79852057 0.79931724 2.06738591 +H -1.82549524 0.77596140 1.83856177 +H -2.95668149 -0.14108849 -0.14127195 +H -1.85018206 -0.40149957 -2.08162975 +H 0.69945985 -0.72634608 -2.09478164 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.37617588 -0.13783398 0.28864801 +C 0.86938947 -0.21329986 -0.06130167 +C 0.00228537 -1.05345500 0.73448670 +C -1.32651269 -0.75318801 0.86446726 +C -1.70063233 0.23481749 -0.06122131 +C -0.95809013 1.02304220 -0.94711471 +C 0.41376808 0.86335540 -0.91137332 +H 2.84774423 -1.01989961 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46562958 -0.18934439 0.13063647 +C 0.93584138 -0.07404811 0.05458276 +C 0.22541977 -0.59877765 -1.07026267 +C -1.18171310 -0.34381446 -1.18863511 +C -1.91188014 0.16220327 -0.05695075 +C -1.16437960 0.55220503 1.05086076 +C 0.26653683 0.47725135 1.06906128 +H 2.77825999 -1.00397348 0.75930792 +H 3.09507227 -0.38177216 -0.79757333 +H 2.90334296 0.79798996 0.52260292 +H 0.92811227 -1.07663929 -1.84222531 +H -1.69478834 -0.71743852 -2.11351037 +H -3.05464411 0.19547212 -0.06134421 +H -1.43529141 1.29824817 1.84592199 +H 0.82394814 1.06000233 1.81511712 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46311450 -0.23835950 0.16305541 +C 0.93623197 -0.03963789 0.13147391 +C 0.14993691 0.53267485 1.09901237 +C -1.21478820 0.52752727 1.03453410 +C -1.82176375 0.16759369 -0.15017414 +C -1.09252143 -0.39839125 -1.19827569 +C 0.28748575 -0.51353586 -1.07216370 +H 2.93211818 0.21859510 1.04651892 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Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.40451717 -0.19833709 0.33963966 +C 0.99159068 -0.07345390 -0.00908333 +C 0.20737296 -1.17571342 0.15716174 +C -1.24474490 -1.09609234 0.02207700 +C -1.92170322 0.14499430 -0.02404568 +C -1.07220721 1.27567828 -0.22326054 +C 0.34520298 1.14101851 -0.35701939 +H 2.73636270 -1.13526404 0.75463867 +H 2.92182660 0.01778676 -0.59282488 +H 2.74994445 0.60580629 1.00864136 +H 0.52526903 -2.11779618 0.69437492 +H -1.76494205 -1.96188629 0.29298717 +H -3.05210376 0.05266519 -0.13822895 +H -1.52431989 2.16480851 -0.43466902 +H 0.86334926 2.15945721 -0.45777699 +15 +Lattice="30.0 0.0 0.0 0.0 30.0 0.0 0.0 0.0 30.0" Properties=species:S:1:pos:R:3 pbc="T T T" +C 2.46518636 -0.09405486 0.16430940 +C 1.02860999 -0.00834117 0.07926680 +C 0.18733780 -0.20860270 1.23300624 +C -1.22876155 -0.26661882 1.02287400 +C -1.90928006 -0.02960648 -0.13744873 +C -1.11338556 0.30350322 -1.26244092 +C 0.28345203 0.34471679 -1.12563479 +H 3.02869892 0.24141645 1.04500568 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