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1.53534424 0.00000000 0.00000000 C 0.74798133 -2.49636404 1.16368156 0.00000000 0.00000000 C 0.82402985 0.19895391 -2.71963659 0.00000000 0.00000000 C 2.32136901 2.17336573 -0.02341475 0.00000000 0.00000000 C 2.22864040 -1.07943259 1.98884511 0.00000000 0.00000000 C 2.32577593 -1.15075631 -1.82147772 0.00000000 0.00000000 C 1.64001280 3.36573290 1.77576681 0.00000000 0.00000000 C 1.59153121 -3.25168209 1.99724554 0.00000000 0.00000000 C 1.72148986 -0.13329238 -3.75552340 0.00000000 0.00000000 C -0.38747890 -2.74410821 0.36238860 0.00000000 0.00000000 C -0.31607237 1.00563899 -2.57536651 0.00000000 0.00000000 C -0.38690343 1.75305925 2.13385891 0.00000000 0.00000000 C -2.08388067 -1.88904113 -1.09077370 0.00000000 0.00000000 C -2.03296103 1.87342169 -1.14803027 0.00000000 0.00000000 C -2.09189519 0.06516007 2.16239449 0.00000000 0.00000000 C -3.37302079 -1.35524201 -0.43412326 0.00000000 0.00000000 C -3.33773407 1.05969004 -1.02991513 0.00000000 0.00000000 C -3.37655100 0.36971258 1.36280748 0.00000000 0.00000000 H 3.46919628 3.96246801 0.65320789 0.00000000 0.00000000 H 3.33917941 -2.57044631 3.20937513 0.00000000 0.00000000 H 3.51640370 -1.45131042 -3.68011348 0.00000000 0.00000000 H 2.85639201 1.78650425 -0.88575324 0.00000000 0.00000000 H 2.72727345 -0.12858663 2.14957797 0.00000000 0.00000000 H 2.82302279 -1.73328251 -1.05217390 0.00000000 0.00000000 H 1.55053062 4.10168142 2.56833872 0.00000000 0.00000000 H 1.52680635 -4.31832329 2.18662586 0.00000000 0.00000000 H 1.67556644 0.21105245 -4.78343517 0.00000000 0.00000000 H -0.80010626 -3.75030008 0.23237588 0.00000000 0.00000000 H -0.72331499 1.59949019 -3.39973539 0.00000000 0.00000000 H -0.82247807 2.19094019 3.03903382 0.00000000 0.00000000 H -2.22995991 -2.95587926 -1.33375743 0.00000000 0.00000000 H -2.15076630 2.60716652 -1.96412556 0.00000000 0.00000000 H -2.23710010 0.40263838 3.20350751 0.00000000 0.00000000 H -1.90789716 -1.35471488 -2.03581807 0.00000000 0.00000000 H -1.87319929 2.44049327 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4.00000000 3.00000000 Br -4.50415292 -1.21110042 1.61778091 0.00000000 0.00000000 Br -5.74641057 3.51689602 -1.25564982 0.00000000 0.00000000 Br 5.74668974 3.51606154 1.25758462 0.00000000 0.00000000 Br 4.50431836 -1.21052634 -1.61812270 0.00000000 0.00000000 C -2.69300424 0.04910166 -0.22004898 0.00000000 0.00000000 C -3.97495005 0.12800388 0.37679366 0.00000000 0.00000000 C -4.86990317 1.14593214 0.07670486 0.00000000 0.00000000 C -4.51968913 2.12638085 -0.86042529 0.00000000 0.00000000 C -3.29721537 2.06810244 -1.50488969 0.00000000 0.00000000 C -2.37878745 1.04472206 -1.19438222 0.00000000 0.00000000 C -1.18548940 0.94643653 -1.99184252 0.00000000 0.00000000 C 0.80865696 -0.02325294 -2.82299373 0.00000000 0.00000000 C 0.63732161 -1.39615064 -3.48680951 0.00000000 0.00000000 C 0.97606160 -2.59055175 -2.60226891 0.00000000 0.00000000 C 0.39922349 -3.93991970 -0.64678686 0.00000000 0.00000000 C -0.39928596 -3.94022086 0.64492987 0.00000000 0.00000000 C -0.97600833 -2.59182505 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0.00000000 0.00000000 N 0.08003485 -2.73698715 -1.43486735 0.00000000 0.00000000 N -0.07999695 -2.73772403 1.43363406 0.00000000 0.00000000 N 0.18574912 0.15391042 1.76575369 0.00000000 0.00000000 O -1.87276807 -0.93643126 0.09337860 0.00000000 -1.00000000 O 1.87289040 -0.93644177 -0.09370452 0.00000000 -1.00000000 ==> m3ls.xyz <== 57 Properties=species:S:1:pos:R:3:initial_magmoms:R:1:initial_charges:R:1 pbc="F F F" Mn 0.00004729 -1.09718367 -0.00020956 2.00000000 3.00000000 Br -4.60209958 -1.75079117 1.21898888 0.00000000 0.00000000 Br -5.71487439 3.41723592 -0.84906569 0.00000000 0.00000000 Br 5.71517238 3.41655612 0.85097129 0.00000000 0.00000000 Br 4.60219564 -1.75041400 -1.21962428 0.00000000 0.00000000 C -2.69279330 -0.16548790 -0.21724701 0.00000000 0.00000000 C -4.01798843 -0.20340808 0.28023656 0.00000000 0.00000000 C -4.90374029 0.84898301 0.10235152 0.00000000 0.00000000 C -4.49467530 1.98413604 -0.61300030 0.00000000 0.00000000 C -3.22527192 2.05159847 -1.15646642 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-1.00000000 O 1.86864354 -0.42754367 0.02246861 0.00000000 -1.00000000 N 0.15714491 0.83631922 -1.70865606 0.00000000 0.00000000 N -0.15690888 -2.06544551 -1.65567028 0.00000000 0.00000000 N 0.14802543 -2.35960447 1.19006615 0.00000000 0.00000000 N -0.15712062 0.47085106 1.83679690 0.00000000 0.00000000 C 2.70260330 0.57295717 -0.23325570 0.00000000 0.00000000 C 3.97098230 0.57319262 0.37937488 0.00000000 0.00000000 C 4.88166975 1.59089665 0.12619075 0.00000000 0.00000000 C 4.57099558 2.63762064 -0.75562632 0.00000000 0.00000000 C 3.34006007 2.64103210 -1.38745306 0.00000000 0.00000000 C 2.38598564 1.62957063 -1.13914954 0.00000000 0.00000000 C 1.17290785 1.62076223 -1.90363891 0.00000000 0.00000000 C -0.88280922 0.78411304 -2.73457680 0.00000000 0.00000000 C -0.78973433 -0.52382552 -3.53149096 0.00000000 0.00000000 C -1.11472185 -1.79014733 -2.74644260 0.00000000 0.00000000 C -0.43873234 -3.34080899 -0.97726078 0.00000000 0.00000000 C 0.42620191 -3.47031496 0.26533661 0.00000000 0.00000000 C 1.10532393 -2.31673697 2.31463690 0.00000000 0.00000000 C 0.78336650 -1.23707761 3.34237139 0.00000000 0.00000000 C 0.88153520 0.20613899 2.83059878 0.00000000 0.00000000 C -1.17045794 1.20219083 2.18785809 0.00000000 0.00000000 C -2.38258666 1.37100923 1.44050250 0.00000000 0.00000000 C -3.33320780 2.31472553 1.88820024 0.00000000 0.00000000 C -4.56316895 2.44447426 1.26779526 0.00000000 0.00000000 C -4.87640073 1.59967936 0.19176985 0.00000000 0.00000000 C -3.96916903 0.65079184 -0.26184021 0.00000000 0.00000000 C -2.70180222 0.52134563 0.33898971 0.00000000 0.00000000 H 4.22113906 -0.24834480 1.04957033 0.00000000 0.00000000 H 5.85396268 1.56952356 0.61788394 0.00000000 0.00000000 H 5.29323770 3.42793098 -0.94855978 0.00000000 0.00000000 H 3.08817894 3.43158994 -2.09569398 0.00000000 0.00000000 H 1.13183821 2.31957019 -2.75304586 0.00000000 0.00000000 H -0.77316087 1.63901503 -3.42081004 0.00000000 0.00000000 H -1.86503780 0.85571226 -2.25091870 0.00000000 0.00000000 H -1.50010313 -0.46068443 -4.36803328 0.00000000 0.00000000 H 0.21255288 -0.60102912 -3.98269185 0.00000000 0.00000000 H -2.10490019 -1.69648673 -2.28038039 0.00000000 0.00000000 H -1.15459844 -2.64718761 -3.44154569 0.00000000 0.00000000 H 0.79145169 -2.09468633 -2.04060437 0.00000000 0.00000000 H -0.28290177 -4.20679002 -1.64214126 0.00000000 0.00000000 H -1.50278841 -3.33280892 -0.69795045 0.00000000 0.00000000 H 0.26764517 -4.45336759 0.73941583 0.00000000 0.00000000 H 1.49037694 -3.40861247 -0.00677911 0.00000000 0.00000000 H -0.80099663 -2.46327520 1.56023946 0.00000000 0.00000000 H 2.09639862 -2.13289776 1.87825980 0.00000000 0.00000000 H 1.14162685 -3.29813426 2.81942984 0.00000000 0.00000000 H 1.49291028 -1.34916289 4.17447592 0.00000000 0.00000000 H -0.21971591 -1.40177882 3.76759330 0.00000000 0.00000000 H 0.77391433 0.90255827 3.67749351 0.00000000 0.00000000 H 1.86448460 0.37197855 2.37221635 0.00000000 0.00000000 H -1.12816291 1.71238324 3.16225774 0.00000000 0.00000000 H -3.07952803 2.94411719 2.74233592 0.00000000 0.00000000 H -5.28274720 3.18209063 1.61648308 0.00000000 0.00000000 H -5.84795723 1.68248434 -0.29484877 0.00000000 0.00000000 H -4.22136886 -0.01675878 -1.08490983 0.00000000 0.00000000 ==> m4ls.xyz <== 57 Properties=species:S:1:pos:R:3:initial_magmoms:R:1:initial_charges:R:1 pbc="F F F" Mn -0.00184131 -0.59476204 -0.06550597 2.00000000 3.00000000 O -1.85056378 -0.65535179 -0.01074215 0.00000000 -1.00000000 O 1.84678531 -0.64798760 -0.13199182 0.00000000 -1.00000000 N 0.02106753 0.85833878 -1.39145949 0.00000000 0.00000000 N -0.12688669 -1.98842914 -1.60960872 0.00000000 0.00000000 N 0.11842225 -2.27651390 1.15923108 0.00000000 0.00000000 N -0.02106858 0.55483048 1.53091786 0.00000000 0.00000000 C 2.68450323 0.37259709 -0.25492094 0.00000000 0.00000000 C 4.02232787 0.21685579 0.15663803 0.00000000 0.00000000 C 4.90796801 1.28071927 0.05362673 0.00000000 0.00000000 C 4.50079580 2.51405229 -0.48890745 0.00000000 0.00000000 C 3.20210966 2.66605344 -0.94769571 0.00000000 0.00000000 C 2.26827462 1.61407820 -0.83243110 0.00000000 0.00000000 C 1.00763540 1.70896489 -1.49551847 0.00000000 0.00000000 C -0.99894072 0.86954000 -2.45068548 0.00000000 0.00000000 C -0.80584722 -0.33478179 -3.37874411 0.00000000 0.00000000 C -1.07144718 -1.68045874 -2.71946072 0.00000000 0.00000000 C -0.41807375 -3.30980512 -0.98607321 0.00000000 0.00000000 C 0.40489872 -3.44267234 0.27734407 0.00000000 0.00000000 C 1.06404804 -2.20599769 2.30795893 0.00000000 0.00000000 C 0.80224963 -1.02388735 3.22998708 0.00000000 0.00000000 C 0.99871594 0.34509937 2.56942714 0.00000000 0.00000000 C -1.00506506 1.36903191 1.80755007 0.00000000 0.00000000 C -2.26541837 1.41638355 1.13868677 0.00000000 0.00000000 C -3.19593357 2.42563034 1.46655266 0.00000000 0.00000000 C -4.49457532 2.37533860 0.98562470 0.00000000 0.00000000 C -4.90523224 1.28068077 0.20184131 0.00000000 0.00000000 C -4.02297571 0.25746585 -0.11654817 0.00000000 0.00000000 C -2.68510060 0.32109001 0.31872760 0.00000000 0.00000000 H 4.33954596 -0.74308251 0.56148283 0.00000000 0.00000000 H 5.93557678 1.15392738 0.39255306 0.00000000 0.00000000 H 5.21139473 3.33401593 -0.57158737 0.00000000 0.00000000 H 2.89017131 3.60085390 -1.41424744 0.00000000 0.00000000 H 0.89507967 2.52535629 -2.21982766 0.00000000 0.00000000 H -0.90577448 1.79994826 -3.02783715 0.00000000 0.00000000 H -1.99861079 0.84745994 -2.00391535 0.00000000 0.00000000 H -1.50740965 -0.23297154 -4.21830113 0.00000000 0.00000000 H 0.20426152 -0.30721032 -3.81587708 0.00000000 0.00000000 H -2.08043588 -1.70543559 -2.28937209 0.00000000 0.00000000 H -1.00674203 -2.48542678 -3.46735916 0.00000000 0.00000000 H 0.82669415 -2.01070102 -1.98807356 0.00000000 0.00000000 H -0.20678718 -4.12970100 -1.68710292 0.00000000 0.00000000 H -1.49224003 -3.33113400 -0.75824432 0.00000000 0.00000000 H 0.19019907 -4.38834093 0.79494624 0.00000000 0.00000000 H 1.47906273 -3.42078106 0.04954833 0.00000000 0.00000000 H -0.83523307 -2.37274213 1.52572945 0.00000000 0.00000000 H 2.07289210 -2.14482705 1.88117534 0.00000000 0.00000000 H 0.99710874 -3.14734224 2.87444041 0.00000000 0.00000000 H 1.50404889 -1.09883566 4.07216140 0.00000000 0.00000000 H -0.20780234 -1.08404847 3.66397292 0.00000000 0.00000000 H 0.90799790 1.13710929 3.32568428 0.00000000 0.00000000 H 1.99838467 0.41268491 2.12721360 0.00000000 0.00000000 H -0.89055096 2.01884514 2.68413448 0.00000000 0.00000000 H -2.88152136 3.24398156 2.11483115 0.00000000 0.00000000 H -5.20252954 3.16350191 1.23407722 0.00000000 0.00000000 H -5.93285117 1.22960177 -0.15637989 0.00000000 0.00000000 H -4.34278165 -0.59805810 -0.70968813 0.00000000 0.00000000 ==> m5hs.xyz <== 27 Properties=species:S:1:pos:R:3:initial_magmoms:R:1:initial_charges:R:1 pbc="F F F" Mn -1.21544236 -0.04065717 -0.01472696 5.00000000 2.00000000 C 0.50199902 -0.94476856 -1.60306233 0.00000000 0.00000000 C 0.31961359 -1.87982040 -0.54673239 0.00000000 0.00000000 C -1.04558279 -2.27987222 -0.51954417 0.00000000 0.00000000 C -1.72453230 -1.58337683 -1.56766205 0.00000000 0.00000000 C -0.76118013 -0.76048340 -2.22968428 0.00000000 0.00000000 C 1.78701354 -0.28390792 -1.99205474 0.00000000 -1.00000000 C 0.39940890 0.97566814 1.61299394 0.00000000 -1.00000000 C -0.86165848 0.70364530 2.21119863 0.00000000 0.00000000 C -1.86443842 1.45942303 1.52813999 0.00000000 0.00000000 C -1.21200408 2.20307215 0.49567618 0.00000000 0.00000000 C 0.17661202 1.89794780 0.55319196 0.00000000 0.00000000 C 1.71784820 0.40394758 2.03024113 0.00000000 0.00000000 H 1.09322949 -2.21133770 0.14059973 0.00000000 0.00000000 H -1.49052298 -3.00251759 0.15844517 0.00000000 0.00000000 H -2.76693515 -1.70472659 -1.84841141 0.00000000 0.00000000 H -0.95755736 -0.10758233 -3.07615953 0.00000000 0.00000000 H -1.03138437 0.03691959 3.05263936 0.00000000 0.00000000 H -2.91874011 1.50802633 1.78550717 0.00000000 0.00000000 H -1.69048258 2.89489741 -0.19156055 0.00000000 0.00000000 H 0.94068533 2.28345721 -0.11642610 0.00000000 0.00000000 H 2.42023866 0.35834626 1.18769349 0.00000000 0.00000000 H 2.18885808 1.01663127 2.81440300 0.00000000 0.00000000 H 1.60717293 -0.61183665 2.43261514 0.00000000 0.00000000 H 2.31735680 -0.86410196 -2.76292813 0.00000000 0.00000000 H 1.61555563 0.72090422 -2.40063149 0.00000000 0.00000000 H 2.46487290 -0.18790496 -1.13379476 0.00000000 0.00000000 ==> m5ls.xyz <== 27 Properties=species:S:1:pos:R:3:initial_magmoms:R:1:initial_charges:R:1 pbc="F F F" Mn 0.17113392 0.01453066 0.00456244 1.00000000 2.00000000 C -0.08411620 -0.68865248 -1.99817051 0.00000000 0.00000000 C 1.26385945 -0.83268128 -1.52857244 0.00000000 0.00000000 C 1.25106905 -1.69381424 -0.37371519 0.00000000 0.00000000 C -0.11144953 -2.06997174 -0.13520457 0.00000000 0.00000000 C -0.91660194 -1.45351418 -1.13400385 0.00000000 0.00000000 C -0.52850023 0.10252986 -3.18710656 0.00000000 -1.00000000 C -0.25537551 0.66450287 1.98936577 0.00000000 -1.00000000 C -1.14153659 1.32862182 1.09477596 0.00000000 0.00000000 C -0.38038486 2.05206612 0.13529202 0.00000000 0.00000000 C 1.00697019 1.84860873 0.42804545 0.00000000 0.00000000 C 1.08269599 0.98391850 1.57794159 0.00000000 0.00000000 C -0.64466229 -0.18517439 3.15712300 0.00000000 0.00000000 H 2.14104327 -0.38684015 -1.98946105 0.00000000 0.00000000 H 2.11678042 -2.02410682 0.19252540 0.00000000 0.00000000 H -0.47077796 -2.70007538 0.67338448 0.00000000 0.00000000 H -2.00072349 -1.50436437 -1.19692377 0.00000000 0.00000000 H -2.22506314 1.24153547 1.11100597 0.00000000 0.00000000 H -0.78283366 2.63691417 -0.68689029 0.00000000 0.00000000 H 1.84572820 2.29029346 -0.10165504 0.00000000 0.00000000 H 1.98996654 0.65099027 2.07459013 0.00000000 0.00000000 H 0.08274380 -0.98944619 3.32472628 0.00000000 0.00000000 H -0.69465198 0.41408954 4.07961077 0.00000000 0.00000000 H -1.63013725 -0.64293050 3.00402330 0.00000000 0.00000000 H -0.46385165 -0.50092482 -4.10596161 0.00000000 0.00000000 H -1.56944625 0.43216457 -3.07820983 0.00000000 0.00000000 H 0.09812670 0.99172649 -3.33112887 0.00000000 0.00000000 ==> m6hs.xyz <== 45 Properties=species:S:1:pos:R:3:initial_magmoms:R:1:initial_charges:R:1 pbc="F F F" Mn 0.00004312 -0.00001552 -0.47128123 5.00000000 2.00000000 C 2.20570344 -0.60802137 -0.36876540 0.00000000 -1.00000000 C -2.20569509 0.60790074 -0.36927642 0.00000000 -1.00000000 C 1.38592803 -1.67056322 0.14594700 0.00000000 0.00000000 C -1.96662668 0.54987851 -1.77519936 0.00000000 0.00000000 C 0.67010899 -2.25401632 -0.94278682 0.00000000 0.00000000 C -1.02774493 1.55713303 -2.12335253 0.00000000 0.00000000 C 1.02791209 -1.55799994 -2.12254491 0.00000000 0.00000000 C -0.67010112 2.25369662 -0.94386826 0.00000000 0.00000000 C 1.96679487 -0.55062558 -1.77474349 0.00000000 0.00000000 C -1.38602112 1.67070672 0.14504941 0.00000000 0.00000000 C -3.20919456 -0.20603771 0.42908969 0.00000000 0.00000000 C 3.20916392 0.20622213 0.42933919 0.00000000 0.00000000 C -3.64680663 -1.45312196 -0.35253238 0.00000000 0.00000000 C 2.59824556 0.65000979 1.77050803 0.00000000 0.00000000 C -2.59836037 -0.64925867 1.77048526 0.00000000 0.00000000 C 3.64686248 1.45297430 -0.35276458 0.00000000 0.00000000 C 4.44560339 -0.67417532 0.70577930 0.00000000 0.00000000 C -4.44567607 0.67444223 0.70507810 0.00000000 0.00000000 H 1.36570007 -2.01655215 1.17563865 0.00000000 0.00000000 H -2.40911265 -0.16368168 -2.46239462 0.00000000 0.00000000 H -0.03551172 -3.07637243 -0.86977273 0.00000000 0.00000000 H -0.61927595 1.72889062 -3.11432846 0.00000000 0.00000000 H 0.61954489 -1.73018659 -3.11348839 0.00000000 0.00000000 H 0.03547215 3.07611968 -0.87114784 0.00000000 0.00000000 H 2.40939122 0.16260216 -2.46221295 0.00000000 0.00000000 H -1.36592477 2.01716399 1.17458628 0.00000000 0.00000000 H -2.78646483 -2.09245709 -0.59538219 0.00000000 0.00000000 H 1.72140583 1.29551091 1.60883500 0.00000000 0.00000000 H -4.35471510 -2.04339693 0.24523865 0.00000000 0.00000000 H 3.33334215 1.21776902 2.35824273 0.00000000 0.00000000 H -4.14751681 -1.18138602 -1.29098418 0.00000000 0.00000000 H 2.27978560 -0.21089215 2.37247242 0.00000000 0.00000000 H -2.27996102 0.21189982 2.37211494 0.00000000 0.00000000 H 4.14763907 1.18084062 -1.29106569 0.00000000 0.00000000 H -3.33348544 -1.21679061 2.35840400 0.00000000 0.00000000 H 4.35473788 2.04348169 0.24481612 0.00000000 0.00000000 H -1.72149528 -1.29480690 1.60913937 0.00000000 0.00000000 H 2.78655302 2.09222752 -0.59594526 0.00000000 0.00000000 H 4.16852022 -1.56623845 1.28251343 0.00000000 0.00000000 H -4.90040478 1.00777819 -0.23690636 0.00000000 0.00000000 H 5.20021129 -0.11353606 1.27628811 0.00000000 0.00000000 H -5.20031112 0.11401859 1.27576280 0.00000000 0.00000000 H 4.90039183 -1.00790983 -0.23603512 0.00000000 0.00000000 H -4.16865807 1.56674964 1.28146569 0.00000000 0.00000000 ==> m6ls.xyz <== 45 Properties=species:S:1:pos:R:3:initial_magmoms:R:1:initial_charges:R:1 pbc="F F F" Mn 0.00002113 -0.00008390 -0.46063504 1.00000000 2.00000000 C 2.05120107 -0.53534302 -0.18005929 0.00000000 -1.00000000 C -2.05118861 0.53528891 -0.18046765 0.00000000 -1.00000000 C 1.24608457 -1.29968604 0.71470643 0.00000000 0.00000000 C -1.58002255 0.82435515 -1.50600679 0.00000000 0.00000000 C 0.28403490 -2.04400501 -0.02490127 0.00000000 0.00000000 C -0.48823797 1.75719708 -1.41417538 0.00000000 0.00000000 C 0.48837228 -1.75774346 -1.41343385 0.00000000 0.00000000 C -0.28403172 2.04400554 -0.02573576 0.00000000 0.00000000 C 1.58016232 -0.82493356 -1.50553019 0.00000000 0.00000000 C -1.24615491 1.29998102 0.71407398 0.00000000 0.00000000 C -3.24858952 -0.31898863 0.18260042 0.00000000 0.00000000 C 3.24856593 0.31907889 0.18278825 0.00000000 0.00000000 C -3.41332323 -1.47882991 -0.81139525 0.00000000 0.00000000 C 3.10292481 0.89111041 1.60054337 0.00000000 0.00000000 C -3.10309296 -0.89044940 1.60060060 0.00000000 0.00000000 C 3.41340353 1.47851951 -0.81165759 0.00000000 0.00000000 C 4.50281618 -0.57883736 0.12457715 0.00000000 0.00000000 C 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2.63854984 8.74113336 -0.48918801 C 2.67839625 10.09081868 -1.02003394 C 1.46822798 10.71762504 -1.34856010 C 1.44108168 12.00458244 -1.86067706 C 2.62686549 12.69957444 -2.05589208 C 3.83804774 12.09386657 -1.73330976 C 3.86648658 10.80912728 -1.22265858 C 4.25120784 -0.44546106 4.07139167 C 4.27448264 -1.71725196 4.59966607 C 3.58748977 -2.75680394 3.95479090 C 2.90149903 -2.40597857 2.78421530 C 2.93053308 -1.10659534 2.32074455 C 3.55161704 -4.12616271 4.42190994 C 4.21805352 -4.61929367 5.48227502 C 4.19825408 -5.98669717 5.96703496 C 5.01171492 -6.32440908 7.05766948 C 5.03749401 -7.61424215 7.56279598 C 4.24666571 -8.60076842 6.98956732 C 3.43051525 -8.28300901 5.90753448 C 3.40444211 -6.99628466 5.40209310 C 1.42233699 2.19511500 4.37598025 C 0.78312950 2.61964227 5.52280212 C 1.39453967 3.55197086 6.37176185 C 2.65928923 4.00980661 5.97239145 C 3.22719695 3.53664374 4.81015957 C 0.71215785 3.98017392 7.57428513 C 1.20903330 4.80327592 8.51628201 C 0.54603221 5.24476232 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1.31593842 H 5.76651446 0.00541633 -4.16552217 H 8.25621137 -0.76129976 -2.56411420 H 6.55874176 -0.75250965 -5.98382468 H 7.69412768 -1.52995583 -8.00534136 H 10.02907675 -2.34581434 -7.90052423 H 11.22173533 -2.37155637 -5.72834925 H 10.08392954 -1.58656904 -3.68902056 ==> m12ls.xyz <== 107 Properties=species:S:1:pos:R:3 pbc="F F F" Fe 3.62496959 1.92183959 2.13857223 N 5.33904648 2.21861179 2.91796195 N 1.91231714 1.62537495 1.35861705 N 3.62574259 3.76112242 1.43940002 N 3.62547785 0.08172570 2.83483431 N 2.76350116 2.54805044 3.79341126 N 4.48626575 1.29561888 0.48438159 S 7.84463693 2.63714640 4.07111634 S -0.59823445 1.20905410 0.21564106 C 6.39908477 2.39578653 3.40543698 C 0.85038747 1.44914208 0.87468989 C 2.49714721 4.49912731 1.40288432 C 2.45362331 5.78758795 0.92269161 C 3.61640242 6.40125575 0.43511924 C 4.78080865 5.62439414 0.48266230 C 4.75025057 4.33862373 0.97865803 C 3.67254759 7.74726801 -0.09320026 C 2.62617551 8.57640600 -0.26137724 C 2.65953430 9.92842574 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5.21573126 11.04541649 C -0.54882637 6.15102824 11.84171002 C 0.69174602 6.63476540 11.44928629 C 1.27051903 6.18598712 10.27309378 C 3.97413285 1.57913591 -0.72703267 C 4.55713569 1.15627830 -1.90232297 C 5.73477236 0.39843777 -1.88496756 C 6.25345562 0.10615317 -0.61539540 C 5.61771394 0.56173792 0.51638432 C 6.33147313 -0.02947671 -3.13186507 C 7.49895790 -0.68465327 -3.26687794 C 8.11573988 -1.12231618 -4.50537292 C 7.51114590 -0.97760243 -5.76303586 C 8.15053013 -1.41190562 -6.90949104 C 9.40873616 -2.00304962 -6.83561535 C 10.02086768 -2.15747691 -5.59928398 C 9.38070998 -1.72352563 -4.44964336 H 1.60698574 4.00909383 1.76883105 H 1.50512174 6.30563981 0.93532634 H 5.72149966 6.02764452 0.12990932 H 5.64484939 3.73563253 1.03179370 H 4.66500074 8.08098501 -0.37787001 H 1.63495827 8.22416006 0.00760203 H 0.52468407 10.12324912 -0.66987133 H 0.47021760 12.42077102 -1.55706789 H 2.58065043 13.55628427 -2.18713990 H 4.73706108 12.37015760 -1.91738780 H 4.79769941 10.09098920 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-0.91607401 -2.37396096 H 6.53040731 -0.52773113 -5.84385115 H 7.66581804 -1.29239666 -7.87033862 H 9.90424712 -2.34169157 -7.73632971 H 10.99874365 -2.61695107 -5.53029967 H 9.86149190 -1.84487689 -3.48584450 ==> m13hs.xyz <== 51 Properties=species:S:1:pos:R:3 pbc="F F F" Fe 0.01074794 -0.01950185 0.00016553 N -0.10287753 0.13754210 -2.09521384 N -2.13847994 -0.86849686 -1.90106156 N -1.87755726 -0.91223032 -0.56274831 N 1.95034663 1.11886156 -1.97280185 N 1.83441096 0.96101721 -0.62276844 N 0.12442204 -0.17848281 2.09534708 N -0.83502091 1.88821380 2.14399961 N -0.79817808 1.82772495 0.78157206 N 1.06608502 -2.22136954 1.72955683 N 0.88308992 -1.95739034 0.40362999 C -1.17289437 -0.31753185 -2.74920515 C -1.29749296 -0.24336418 -4.12612529 C -0.24948349 0.34065328 -4.82572158 C 0.87181401 0.82314567 -4.16327070 C 0.89513786 0.69222118 -2.78520100 C -2.95510619 -1.46192098 -0.01367366 C -3.91807239 -1.77507657 -0.98368483 C -3.36551378 -1.38643329 -2.17680927 C 2.96897985 1.43132099 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-1.53060505 3.27178496 3.61106783 H 1.35665500 -3.04507255 -1.31186331 H 2.36334757 -4.89694625 0.43643985 H 1.90448047 -3.80370512 2.88879507 ==> m13ls.xyz <== 51 Properties=species:S:1:pos:R:3 pbc="F F F" Fe 0.01068717 -0.02088805 -0.00010156 N -0.09203297 0.12662477 -1.87215248 N -2.10289587 -0.84212165 -1.62268033 N -1.75154814 -0.81555361 -0.29473890 N 1.94230491 1.06166020 -1.69451503 N 1.73699602 0.82510492 -0.35686014 N 0.11376396 -0.16829373 1.87205027 N -0.84060117 1.86481425 1.86908480 N -0.78529278 1.69144511 0.50732503 N 1.04496561 -2.16759982 1.44802590 N 0.84232029 -1.78494760 0.14414605 C -1.17836974 -0.31561088 -2.51788869 C -1.30107697 -0.23034008 -3.89264608 C -0.24034215 0.33919904 -4.59004958 C 0.89443560 0.80259680 -3.93164850 C 0.92181583 0.67275575 -2.55519811 C -2.77316167 -1.36083668 0.35264038 C -3.78778375 -1.74287416 -0.54125235 C -3.33300410 -1.40065441 -1.78727767 C 2.82709101 1.27204010 0.25307999 C 3.74173310 1.79803679 -0.67492082 C 3.15168883 1.65024223 -1.90234381 C -0.33905300 0.82625089 2.64572485 C -0.28568932 0.76544142 4.02619272 C 0.26348021 -0.38200319 4.58982546 C 0.73795680 -1.42281612 3.79769097 C 0.63992632 -1.26724364 2.42712646 C -1.31321021 2.79252216 -0.01140622 C -1.71235862 3.68263034 0.99995145 C -1.39942348 3.06560518 2.18227335 C 1.29983731 -2.78777724 -0.59417664 C 1.79915313 -3.82118865 0.21650991 C 1.62345234 -3.39805924 1.50748252 H -2.18038959 -0.58926064 -4.40590240 H -0.29899941 0.42323677 -5.66642315 H 1.71615696 1.24403753 -4.47510977 H -2.74287039 -1.45805585 1.42528793 H -4.72793556 -2.20759979 -0.30262852 H -3.77732782 -1.50734446 -2.76135525 H 2.91407202 1.20049876 1.32465102 H 4.70586758 2.22844693 -0.47002739 H 3.48852423 1.91161385 -2.89019459 H -0.65309267 1.57166200 4.64301595 H 0.32269038 -0.46669463 5.66612051 H 1.16364574 -2.31207789 4.23751510 H -1.38629477 2.90448197 -1.08054653 H -2.16898102 4.64868322 0.87734118 H -1.52690124 3.37815849 3.20388599 H 1.25428426 -2.73149112 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-27.56047222 -3.87906113 C 32.26742985 -26.80933465 -7.29638724 C 24.31730444 -22.09508546 -3.76819206 C 28.16344847 -27.91312408 -5.49049755 C 28.42128743 -20.99113278 -5.57405011 C 25.57523199 -26.86939220 -4.72834764 C 31.00953501 -22.03491929 -6.33630200 C 26.38631648 -27.02290061 -7.46796206 C 30.19833375 -21.88160019 -3.59668059 C 25.02413021 -28.29063775 -4.76662363 C 31.56061687 -20.61366222 -6.29797573 C 25.23654985 -26.19721193 -8.02254173 C 31.34815337 -22.70722972 -3.04210480 H 30.22272442 -28.43092734 -5.97759416 H 29.39023258 -27.51608061 -7.22861127 H 27.19445745 -21.38825886 -3.83598729 H 26.36198072 -20.47337317 -5.08695802 H 31.17288336 -25.61447050 -3.38556613 H 29.99352745 -26.87390491 -3.27018246 H 26.59102625 -22.03039228 -7.79453749 H 25.41170289 -23.28987844 -7.67904801 H 32.39749678 -25.26771252 -5.77393739 H 31.41370692 -24.84459229 -7.16467015 H 25.17116123 -24.05977319 -3.89991862 H 24.18731569 -23.63672853 -5.29062398 H 24.92666782 -20.40338746 -6.72331992 H 24.32451833 -21.11780124 -8.21025563 H 23.74163678 -21.70669626 -6.66027133 H 32.25999234 -27.78650242 -2.85424831 H 32.84297089 -27.19773279 -4.40424109 H 31.65788407 -28.50099344 -4.34115773 H 32.50578266 -27.67685869 -6.68260086 H 33.18873918 -26.48273375 -7.78240756 H 31.58347034 -27.13014424 -8.08174661 H 23.39602587 -22.42173518 -3.28214512 H 25.00125114 -21.77421928 -2.98284485 H 24.07888354 -21.22757840 -4.38197445 H 28.27358149 -28.00907850 -4.40627366 H 27.73656826 -28.84761470 -5.86215967 H 28.84815824 -20.05666240 -5.20231010 H 28.31115500 -20.89506352 -6.65826591 H 25.88798249 -26.60248768 -3.71728722 H 24.79715014 -26.15175905 -4.99867854 H 31.78760236 -22.75253618 -6.06587943 H 30.69686414 -22.30186008 -7.34738001 H 26.09766057 -28.07291362 -7.37301192 H 27.23256171 -26.97973438 -8.15531931 H 29.35210147 -21.92483616 -2.90930414 H 30.48694636 -20.83156182 -3.69152225 H 24.18156956 -28.38275130 -4.07896520 H 25.77251624 -29.02239273 -4.46202120 H 24.66578763 -28.56926080 -5.75807975 H 30.81224784 -19.88191788 -6.60264800 H 31.91886006 -20.33502754 -5.30648438 H 32.40324671 -20.52154056 -6.98554753 H 24.40047060 -26.13263802 -7.32358559 H 24.86018021 -26.63977494 -8.94625198 H 25.57473415 -25.18971566 -8.25467335 H 31.72442887 -22.26472914 -2.11832158 H 31.01004908 -23.71477812 -2.81008834 H 32.18428897 -22.77165641 -3.74100553 ==> m20hs.xyz <== 67 Properties=species:S:1:pos:R:3 pbc="F F F" Co -0.04542335 0.02004413 -0.00277797 O 0.29133405 -0.31252727 6.11556481 O -0.50312841 0.32839881 -6.06599700 N -1.11316907 -1.73144315 0.52032787 N 0.09280486 -0.05945673 2.04059650 N 1.06761263 1.74957211 0.51869012 N -1.85092573 1.14317732 -0.33031005 N -0.16576690 0.10308805 -2.01266425 N 1.69979908 -1.06728937 -0.63599661 C -1.70977947 -2.53954612 -0.35849268 C -2.38494948 -3.68793678 0.01834593 C -2.44197385 -4.01040863 1.36645060 C -1.82580200 -3.17623636 2.28498045 C -1.16684410 -2.03956474 1.83304053 C -0.48134173 -1.07635770 2.71041626 C -0.41489304 -1.16494249 4.08507165 C 0.26658871 -0.16800024 4.79809226 C 0.85735479 0.88677011 4.09363269 C 0.74435751 0.90004038 2.70986905 C 1.30606290 1.94220984 1.83309718 C 2.02154227 3.04423297 2.28507069 C 2.49966174 3.96463834 1.36637337 C 2.25175357 3.76076312 0.01707218 C 1.53160940 2.63971558 -0.36016833 C 0.97043438 0.66967360 6.91282307 C -2.66567811 1.63566251 0.60204466 C -3.81954867 2.34084458 0.29756532 C -4.13784389 2.54172249 -1.03659799 C -3.29679853 2.03242977 -2.01404418 C -2.15794117 1.33535831 -1.62987878 C -1.19931209 0.74774594 -2.59044065 C -1.31337480 0.82527895 -3.96116802 C -0.33198784 0.21658061 -4.75960714 C 0.73532050 -0.45212869 -4.14523151 C 0.78033428 -0.48428349 -2.76008472 C 1.84471886 -1.14980376 -1.97488276 C 2.92156703 -1.81357204 -2.54914968 C 3.86901492 -2.40396945 -1.72634260 C 3.71617830 -2.31527505 -0.35192470 C 2.61476785 -1.63656662 0.14692012 C 0.45553849 -0.26763539 -6.95641870 H -1.63806953 -2.24873005 -1.39977735 H -2.85192464 -4.31157493 -0.73062426 H -2.96011179 -4.89958747 1.69911093 H -1.85981155 -3.40958052 3.33919629 H -0.87057406 -1.97309558 4.63723677 H 1.38591559 1.67051571 4.61105827 H 2.20492559 3.18741311 3.33994325 H 3.05777194 4.82892560 1.70001090 H 2.60519981 4.45474488 -0.73219025 H 1.31178161 2.44078090 -1.40231707 H 0.50628668 1.64832391 6.78842743 H 2.02842461 0.70701297 6.65211964 H 0.85529381 0.33493423 7.93724508 H -2.37570407 1.45389241 1.63031742 H -4.44864277 2.72073199 1.09008138 H -5.02928162 3.08715976 -1.31535642 H -3.53064132 2.17888497 -3.05842431 H -2.12903070 1.33524429 -4.45080903 H 1.50033735 -0.92841454 -4.73565792 H 3.02810988 -1.87438976 -3.62231437 H 4.71395383 -2.92540933 -2.15534738 H 4.43114303 -2.76176051 0.32453050 H 2.45166791 -1.54191808 1.21409057 H 0.48951767 -1.34713752 -6.80981891 H 1.43952202 0.17653106 -6.80669787 H 0.09589982 -0.04149595 -7.95340027 ==> m20ls.xyz <== 67 Properties=species:S:1:pos:R:3 pbc="F F F" Co -0.04715638 0.02786402 -0.08848678 O 0.27207788 -0.31095056 5.90729922 O -0.51035520 0.32463318 -5.98893373 N -1.14618535 -1.78801593 0.33042481 N 0.07338396 -0.04587607 1.82395530 N 1.10036570 1.81389582 0.33864586 N -1.71471101 1.06625616 -0.23053083 N -0.16030023 0.10004398 -1.93008332 N 1.58207619 -0.98880164 -0.52045702 C -1.74185098 -2.62214716 -0.52009078 C -2.41267227 -3.76284820 -0.10752347 C -2.46410360 -4.04403036 1.24968489 C -1.84698869 -3.18119662 2.14111570 C -1.19284662 -2.05676028 1.64855085 C -0.50277546 -1.07093590 2.49841700 C -0.43151786 -1.15495305 3.87282161 C 0.24725481 -0.16276061 4.59073522 C 0.83729562 0.89070011 3.88707481 C 0.72984014 0.91618273 2.50326668 C 1.30902436 1.97690626 1.65880553 C 2.01409574 3.06891923 2.15431657 C 2.51046174 4.00967580 1.26577250 C 2.29093006 3.83701369 -0.09246575 C 1.57991534 2.72195059 -0.50875823 C 0.94899955 0.67175341 6.70650682 C -2.47462464 1.52949483 0.76720018 C -3.64203164 2.24126426 0.54922085 C -4.04566278 2.48873085 -0.75442188 C -3.26653164 2.01379395 -1.79695162 C -2.10854696 1.30651386 -1.51058836 C -1.19922487 0.74603033 -2.50739902 C -1.31383795 0.81966458 -3.87802458 C -0.33388389 0.21263204 -4.67945435 C 0.73590372 -0.45323164 -4.06767860 C 0.78815210 -0.48835744 -2.68204174 C 1.81094977 -1.12645465 -1.85555189 C 2.91655678 -1.81154487 -2.33709548 C 3.81238370 -2.37122995 -1.44028632 C 3.57556545 -2.22883895 -0.08132651 C 2.45305580 -1.53315754 0.33500000 C 0.45035939 -0.27045642 -6.87439687 H -1.67619703 -2.36138061 -1.57042378 H -2.88160385 -4.41106479 -0.83444894 H -2.97821894 -4.92412623 1.61176123 H -1.87810733 -3.38588008 3.20123966 H -0.88592285 -1.96621235 4.42078103 H 1.36779150 1.67260082 4.40451640 H 2.17695412 3.19221014 3.21503993 H 3.06083030 4.86629763 1.63089380 H 2.66045430 4.54875598 -0.81730897 H 1.38360043 2.54485581 -1.56024877 H 0.48396597 1.64986257 6.58130304 H 2.00725923 0.70999091 6.44721500 H 0.83253660 0.33684027 7.73060049 H -2.12865582 1.31703024 1.76957808 H -4.21975178 2.59173087 1.39277021 H -4.95305728 3.04105754 -0.95686500 H -3.55453036 2.18886863 -2.82377797 H -2.13519414 1.33007606 -4.35902407 H 1.50501206 -0.93022031 -4.65358230 H 3.07515904 -1.90645436 -3.40191759 H 4.68040208 -2.90881888 -1.79659237 H 4.24719847 -2.64913870 0.65380712 H 2.23505967 -1.40213758 1.38615535 H 0.48765320 -1.34995339 -6.72571518 H 1.43396095 0.17529160 -6.72387644 H 0.09439768 -0.04845361 -7.87364723 ==> m2hs.xyz <== 53 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.15747076 0.04330697 -0.02415057 C 2.70139117 3.52127036 1.13755610 C 2.58798844 -2.45372818 2.34359973 C 2.67758958 -0.98461083 -3.24853786 C 0.84908350 2.37670249 1.62638318 C 0.71643917 -2.54989271 1.11623127 C 0.83736790 0.18809498 -2.76817640 C 2.50395169 2.46506903 0.22314120 C 2.28006096 -1.18565845 1.84493416 C 2.34822027 -1.14290133 -1.89413204 C 1.64451763 3.46475389 2.03761056 C 1.59481359 -3.32450738 1.87851211 C 1.71940479 -0.13761215 -3.80677578 C -0.46411209 -2.85482817 0.39182191 C -0.30983861 0.98480133 -2.64391911 C -0.32600586 1.81804654 2.14102088 C -2.29854959 -2.14289775 -0.94416355 C -2.09519695 1.83390217 -1.30859975 C -2.08304654 0.20627021 2.12795005 C -3.47130492 -1.39745590 -0.29046124 C -3.31662912 0.91689431 -1.16727335 C -3.31521003 0.51001280 1.26969506 H 3.51666913 4.22755888 1.13136408 H 3.43044671 -2.70064173 2.96950839 H 3.51419901 -1.44132662 -3.75207287 H 3.12377822 2.18715194 -0.61797223 H 2.80607134 -0.25211035 1.97291319 H 2.84816370 -1.72311575 -1.13372795 H 1.46003271 4.11263216 2.88061253 H 1.50723392 -4.38296996 2.06815208 H 1.66052480 0.20612530 -4.82726085 H -0.81460392 -3.89164247 0.35462061 H -0.71539797 1.52637238 -3.49881013 H -0.77583162 2.23703543 3.04208593 H -2.54331907 -3.21258445 -1.01343408 H -2.24694091 2.50676523 -2.16076783 H -2.24565658 0.58419727 3.14417762 H -2.16475363 -1.77011203 -1.96642872 H -1.99568961 2.45359851 -0.41382888 H -1.94892040 -0.87681886 2.19510636 H -4.37464148 -1.54774617 -0.90305606 H -4.21703365 1.55148332 -1.08963830 H -4.20488369 0.10876201 1.78112469 H -3.66794081 -1.85866235 0.68054255 H -3.41580602 0.33605054 -2.08733765 H -3.44414859 1.59437623 1.22002775 N 1.39558718 1.77740416 0.51104585 N 1.15208225 -1.24065143 1.10917444 N 1.24166955 -0.44229501 -1.60605247 N -1.08873908 -1.90031943 -0.20978640 N -0.87953440 1.06878580 -1.47280749 N -0.88373635 0.78515815 1.56084897 N -3.19167651 -0.00136894 -0.06944970 ==> m2ls.xyz <== 53 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.12426817 -0.00849678 0.00042103 C 2.60605355 3.30144135 0.80133924 C 2.51656652 -2.35501228 2.51867153 C 2.65472063 -0.97918748 -3.19681177 C 0.77518670 2.25989270 1.54243707 C 0.74308237 -2.48655023 1.16520298 C 0.82386583 0.20354544 -2.71084270 C 2.31446931 2.19098067 -0.01405408 C 2.23776523 -1.09445521 1.97499560 C 2.32549319 -1.14423176 -1.83929912 C 1.62761179 3.34957042 1.79031510 C 1.56953487 -3.24510183 2.00196707 C 1.70584945 -0.12438955 -3.75288030 C -0.39120226 -2.73055108 0.36942504 C -0.31235502 1.00655859 -2.56222211 C -0.37756893 1.73010953 2.13481119 C -2.08574216 -1.89754412 -1.08120250 C -2.03450578 1.87113432 -1.15664965 C -2.09592503 0.07149463 2.15918649 C -3.35874100 -1.35783621 -0.41397493 C -3.32103443 1.04051223 -1.04862287 C -3.36089134 0.39237642 1.34836580 H 3.43521838 3.97841918 0.67267842 H 3.31733437 -2.58450165 3.20319298 H 3.49006644 -1.43821647 -3.70120763 H 2.84896496 1.82235325 -0.87650325 H 2.74944583 -0.15659960 2.12704832 H 2.82768295 -1.72622199 -1.08208413 H 1.53025824 4.07163953 2.58540338 H 1.48527645 -4.30173993 2.20043728 H 1.64781358 0.22124695 -4.77254346 H -0.80481334 -3.73152046 0.25405549 H -0.71600579 1.59340961 -3.38527788 H -0.80489613 2.16404414 3.03842123 H -2.23033773 -2.95905210 -1.31441462 H -2.14922325 2.59846243 -1.96870509 H -2.24022542 0.41029819 3.19202626 H -1.91802917 -1.37173228 -2.02459328 H -1.88791096 2.43524336 -0.23177930 H -1.94654728 -1.01099363 2.18614757 H -4.20162801 -1.54208283 -1.09918306 H -4.15907089 1.73736966 -0.88762540 H -4.21262322 -0.09678658 1.84713006 H -3.55128213 -1.94510296 0.48781831 H -3.49795906 0.55206137 -2.01051562 H -3.54091983 1.46952836 1.40188505 N 1.21834475 1.56766874 0.43219567 N 1.17135028 -1.17362042 1.16134063 N 1.22640904 -0.43633984 -1.54813777 N -0.92460663 -1.70938322 -0.24303226 N -0.87143364 1.04205385 -1.37736473 N -0.92019729 0.67760612 1.57983310 N -3.28134315 0.02435447 -0.03608235 ==> m3hs.xyz <== 57 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.00005491 -0.95557688 -0.00015755 Br -4.48559034 -1.22197316 1.60468010 Br -5.70448853 3.49866254 -1.23016479 Br 5.70478142 3.49781372 1.23208536 Br 4.48571629 -1.22138115 -1.60508587 C -2.67549654 0.02979427 -0.21888070 C -3.94812465 0.11726312 0.38003122 C -4.83553533 1.13576157 0.09060848 C -4.48498526 2.11146652 -0.83966276 C -3.27129251 2.05189206 -1.48380260 C -2.36043971 1.02801029 -1.18077849 C -1.17028612 0.93672167 -1.97808092 C 0.82510309 -0.01498038 -2.80265659 C 0.64424374 -1.37881393 -3.47152407 C 0.97228352 -2.57692880 -2.59578908 C 0.40151053 -3.92162978 -0.64252769 C -0.40156594 -3.92193200 0.64069178 C -0.97222703 -2.57820390 2.59465646 C -0.64412424 -1.38053756 3.47098170 C -0.82494961 -0.01636296 2.80279950 C 1.17045621 0.93570525 1.97867747 C 2.36061505 1.02734374 1.18142451 C 3.27150915 2.05103740 1.48496385 C 4.48521828 2.11086839 0.84087954 C 4.83574281 1.13559867 -0.08985777 C 3.94829013 0.11728391 -0.37979646 C 2.67564442 0.02958345 0.21904439 H -5.79871622 1.16712621 0.57893736 H -3.01125580 2.78915784 -2.23152533 H -1.15523159 1.55504299 -2.87989701 H 0.71924687 0.77746979 -3.54928163 H 1.82168553 0.05072409 -2.36767554 H 1.30950145 -1.41555624 -4.33657270 H -0.37608938 -1.45459457 -3.86123948 H 1.98433436 -2.47938410 -2.20330486 H 0.93719141 -3.48743564 -3.20551785 H -0.88378432 -2.79987645 -1.75797291 H 0.21888069 -4.84114835 -1.20784430 H 1.47074127 -3.88130343 -0.41962301 H -0.21900199 -4.84175550 1.20553344 H -1.47079368 -3.88141297 0.41780788 H 0.88381514 -2.80083910 1.75670174 H -1.98427978 -2.48042133 2.20223649 H -0.93716399 -3.48901549 3.20393165 H -1.30936472 -1.41768717 4.33602617 H 0.37621427 -1.45654939 3.86063771 H -0.71906323 0.77570948 3.54982093 H -1.82153394 0.04958915 2.36786031 H 1.15541570 1.55359033 2.88079238 H 3.01149245 2.78795042 2.23304116 H 5.79893314 1.16715437 -0.57815590 N -0.17007631 0.16113042 -1.74899845 N 0.07674038 -2.72208613 -1.43016876 N -0.07670864 -2.72281759 1.42895000 N 0.17022688 0.16024777 1.74922219 O -1.86988481 -0.96650032 0.07476905 O 1.86999214 -0.96652715 -0.07511478 ==> m3ls.xyz <== 57 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.00004746 -1.09852571 -0.00021164 Br -4.58944089 -1.74057052 1.20487505 Br -5.68447332 3.40363422 -0.85440267 Br 5.68477058 3.40295206 0.85631033 Br 4.58954088 -1.74020056 -1.20549998 C -2.67974116 -0.16643016 -0.21540104 C -4.00077511 -0.20007719 0.27452182 C -4.88163947 0.84702437 0.09512054 C -4.47099154 1.97592296 -0.61508689 C -3.20811693 2.04150195 -1.15416337 C -2.30175828 0.98644162 -0.95561851 C -1.05970384 1.00516350 -1.66531063 C 0.94007251 0.11128154 -2.52374772 C 0.70541398 -1.16552043 -3.33170427 C 0.96550501 -2.44825964 -2.56227223 C 0.38851145 -3.86366594 -0.64880877 C -0.38852632 -3.86397050 0.64700977 C -0.96544432 -2.44949850 2.56118653 C -0.70530792 -1.16714699 3.33124995 C -0.93993175 0.11006314 2.52392820 C 1.05986821 1.00430683 1.66592777 C 2.30193070 0.98588225 0.95624245 C 3.20833587 2.04080098 1.15532635 C 4.47122468 1.97541850 0.61625998 C 4.88183892 0.84684302 -0.09448101 C 4.00092570 -0.20012470 -0.27442293 C 2.67987733 -0.16664671 0.21547301 H -5.88303273 0.78785926 0.49612318 H -2.90449412 2.90092848 -1.73684735 H -0.99017550 1.70497941 -2.49865497 H 0.85762805 0.98165845 -3.17869740 H 1.93973900 0.10349332 -2.09424314 H 1.38179077 -1.15572860 -4.18863255 H -0.31224761 -1.15452135 -3.73462199 H 1.98315363 -2.44635737 -2.17338932 H 0.85908764 -3.31015489 -3.22865981 H -0.89503424 -2.67974616 -1.71983534 H 0.16634388 -4.75488099 -1.24122124 H 1.46251017 -3.84697158 -0.45332742 H -0.16640075 -4.75549124 1.23897784 H -1.46252407 -3.84712799 0.45153626 H 0.89507809 -2.68063908 1.71861601 H -1.98309669 -2.44737330 2.17231523 H -0.85904619 -3.31172515 3.22714835 H -1.38167957 -1.15775830 4.18818682 H 0.31235640 -1.15637854 3.73416701 H -0.85745372 0.98011153 3.17931011 H -1.93960164 0.10252145 2.09442814 H 0.99035872 1.70371799 2.49961341 H 2.90473906 2.89995878 1.73842011 H 5.88324427 0.78782097 -0.49547454 N -0.06102985 0.20694668 -1.45811457 N 0.06930857 -2.62457151 -1.39542507 N -0.06926579 -2.62526299 1.39424340 N 0.06116832 0.20622484 1.45833724 O -1.87021919 -1.18079114 -0.02447890 O 1.87030967 -1.18087338 0.02403342 ==> m4hs.xyz <== 57 Properties=species:S:1:pos:R:3 pbc="F F F" Mn -0.00087564 -0.47230261 -0.05409756 O -1.86681256 -0.49032154 -0.06065983 O 1.86481687 -0.49717930 -0.04959003 N 0.10530472 0.81369031 -1.68437730 N -0.17145618 -2.09183817 -1.65025416 N 0.16104666 -2.38281262 1.17945133 N -0.10312406 0.45466533 1.80512722 C 2.65186308 0.54837909 -0.23795875 C 3.91192199 0.56470398 0.37535932 C 4.77454579 1.62875994 0.19277145 C 4.42461811 2.70909198 -0.61959311 C 3.20459273 2.69717274 -1.25669299 C 2.29687245 1.63891089 -1.07663267 C 1.09347702 1.62432055 -1.85083839 C -0.93064357 0.75397528 -2.70843234 C -0.82201473 -0.54605667 -3.50667093 C -1.13784889 -1.81450236 -2.73009773 C -0.45094901 -3.36419683 -0.96957884 C 0.43177567 -3.49282538 0.25485939 C 1.12938223 -2.33587239 2.29163413 C 0.81984236 -1.25113550 3.31111351 C 0.93274933 0.18402069 2.79470976 C -1.08902017 1.21670240 2.13471736 C -2.29282356 1.39219689 1.38108049 C -3.19782520 2.39340082 1.77452574 C -4.41810975 2.53813313 1.15445749 C -4.77107450 1.64752710 0.13871652 C -3.91119209 0.64119126 -0.25825965 C -2.65101882 0.49681888 0.33774707 H 4.19320419 -0.28181274 0.98827397 H 5.73815142 1.61817828 0.68637629 H 5.10814671 3.53490146 -0.75704889 H 2.92451652 3.51294937 -1.91309812 H 1.04378976 2.34369232 -2.67364899 H -0.83217886 1.60718550 -3.38650348 H -1.90745065 0.81104346 -2.22720263 H -1.52609434 -0.48685004 -4.33925954 H 0.17637172 -0.61234591 -3.95102189 H -2.11854128 -1.72903470 -2.25982983 H -1.17547763 -2.66222607 -3.42450610 H 0.76427461 -2.13242295 -2.04792348 H -0.30953908 -4.22313259 -1.63386779 H -1.50309478 -3.34886314 -0.67417685 H 0.28344886 -4.46746973 0.73145759 H 1.48425573 -3.42581988 -0.03204431 H -0.77494021 -2.49680076 1.56196662 H 2.11021285 -2.16077613 1.84718372 H 1.16328602 -3.30753621 2.79858071 H 1.52522042 -1.36566167 4.13682354 H -0.17824475 -1.40294999 3.73468423 H 0.83717246 0.88123326 3.63268177 H 1.90971201 0.33491470 2.33461088 H -1.03725299 1.75220565 3.08735440 H -2.91538887 3.05706281 2.58357447 H -5.09972820 3.31980098 1.45856855 H -5.73493226 1.74029203 -0.34571374 H -4.19493966 -0.06162419 -1.03087462 ==> m4ls.xyz <== 57 Properties=species:S:1:pos:R:3 pbc="F F F" Mn -0.00170856 -0.59805214 -0.06666884 O -1.84865692 -0.66641946 -0.00527703 O 1.84502279 -0.65848889 -0.14106752 N 0.01186202 0.85362589 -1.38669890 N -0.12465222 -1.97630328 -1.60301457 N 0.11612412 -2.26265131 1.15453113 N -0.01089400 0.55219258 1.52310387 C 2.66876201 0.36336411 -0.25857635 C 4.00218645 0.21448189 0.15077304 C 4.87715471 1.27739175 0.05683129 C 4.46637467 2.50697350 -0.47503850 C 3.17378989 2.65383902 -0.93321199 C 2.24942878 1.60211114 -0.82635743 C 0.99328354 1.69795926 -1.48920628 C -1.00676189 0.86534977 -2.44440218 C -0.80324903 -0.33156959 -3.37130391 C -1.06515034 -1.67405204 -2.71505295 C -0.41835985 -3.29425718 -0.98117973 C 0.40620331 -3.42579664 0.27531775 C 1.05671421 -2.19818627 2.30500793 C 0.79887884 -1.01777760 3.22244017 C 1.00717781 0.34304842 2.56061750 C -0.98969833 1.36050125 1.79729201 C -2.24616066 1.40652310 1.12973510 C -3.16741469 2.41650589 1.45107698 C -4.46056547 2.37049049 0.97375942 C -4.87509704 1.27757259 0.20102604 C -4.00322623 0.25420824 -0.11002162 C -2.66928940 0.31197134 0.32007827 H 4.32103662 -0.74081419 0.54587377 H 5.89853824 1.15500088 0.39300286 H 5.16787685 3.32586320 -0.54975442 H 2.86050870 3.58381887 -1.39173398 H 0.88418084 2.51115199 -2.20706688 H -0.91749898 1.79247567 -3.01274394 H -1.99970149 0.83452716 -2.00129527 H -1.49678397 -0.23369610 -4.20827355 H 0.20331073 -0.29842358 -3.79837471 H -2.06885381 -1.70371076 -2.29208523 H -0.99038625 -2.47380305 -3.45647499 H 0.82269616 -2.00276158 -1.97894176 H -0.21132861 -4.10806386 -1.67867291 H -1.48460772 -3.31041001 -0.75085289 H 0.19656064 -4.36482359 0.79099449 H 1.47245959 -3.39742840 0.04625627 H -0.83157646 -2.36274389 1.51694032 H 2.06067985 -2.14410775 1.88508763 H 0.97854958 -3.13266379 2.86673991 H 1.49206913 -1.09597665 4.06176091 H -0.20790132 -1.06938088 3.64716362 H 0.92078622 1.13418412 3.30706002 H 2.00029470 0.40024025 2.12057782 H -0.87817281 2.00857588 2.66681522 H -2.85127272 3.23162029 2.09052544 H -5.15962705 3.15853055 1.21575352 H -5.89692819 1.22968476 -0.15223136 H -4.32500695 -0.59867038 -0.69260458 ==> m5hs.xyz <== 27 Properties=species:S:1:pos:R:3 pbc="F F F" Mn -1.11278247 -0.03851787 -0.01211002 C 0.49583548 -0.97106928 -1.65214601 C 0.32448416 -1.90537079 -0.60238818 C -1.04058222 -2.28461682 -0.54868159 C -1.72706398 -1.57520752 -1.57077085 C -0.77278817 -0.76465048 -2.24592721 C 1.78209135 -0.34407043 -2.07682411 C 0.39067272 1.00163632 1.66199563 C -0.87362444 0.70771490 2.22751658 C -1.86621120 1.45132713 1.53084688 C -1.20766831 2.20734748 0.52393753 C 0.17872840 1.92298293 0.60820593 C 1.70730405 0.46418853 2.11536725 H 1.10593803 -2.26028451 0.05317860 H -1.47841493 -3.00100462 0.12964625 H -2.77255777 -1.67152553 -1.82071166 H -0.97737481 -0.11110894 -3.08125902 H -1.05127125 0.04081643 3.05844110 H -2.92115733 1.47516082 1.75740011 H -1.67862753 2.89251394 -0.16438286 H 0.94826251 2.33156542 -0.02998280 H 2.43035568 0.44016688 1.29965364 H 2.13416064 1.08405445 2.90833207 H 1.61324229 -0.54762723 2.51133763 H 2.26911484 -0.93390437 -2.85794081 H 1.62714801 0.65819912 -2.47788274 H 2.48279024 -0.26872396 -1.24488533 ==> m5ls.xyz <== 27 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.19342459 0.01368680 0.00473368 C -0.10502338 -0.64402589 -1.93622001 C 1.26166246 -0.82951788 -1.54744677 C 1.29676398 -1.67853537 -0.39769087 C -0.05131472 -2.02831054 -0.07130428 C -0.91257457 -1.39324795 -1.02043730 C -0.59262598 0.13805862 -3.10802076 C -0.26853086 0.62263039 1.92959079 C -1.12592358 1.26477755 0.97837607 C -0.31365828 2.00738059 0.06477584 C 1.05305205 1.83210830 0.44900590 C 1.07841040 0.98237577 1.59847365 C -0.70107243 -0.21864556 3.08186707 H 2.11522219 -0.37620715 -2.02615976 H 2.18007425 -1.98080293 0.14077236 H -0.36514617 -2.63523696 0.76279523 H -1.98966717 -1.44600427 -1.03525403 H -2.20058687 1.17945743 0.94761841 H -0.66699393 2.57163906 -0.78334649 H 1.91242699 2.24631970 -0.05246883 H 1.96192467 0.64083071 2.11419310 H 0.05522808 -0.96173130 3.33563946 H -0.87135739 0.39613432 3.97046224 H -1.63064045 -0.74389101 2.86144947 H -0.64373613 -0.49077165 -4.00162080 H -1.59086207 0.53810966 -2.92899957 H 0.07152932 0.97341555 -3.33081480 ==> m6hs.xyz <== 45 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.00004510 -0.00006205 -0.58417331 C 2.25428155 -0.59928484 -0.36667964 C -2.25426248 0.59915725 -0.36717127 C 1.41725797 -1.63792127 0.14464316 C -2.04207734 0.55665527 -1.77106446 C 0.71412789 -2.22517401 -0.94299192 C -1.10023124 1.55237981 -2.12231207 C 1.10040791 -1.55324321 -2.12152472 C -0.71409393 2.22483778 -0.94403217 C 2.04224538 -0.55739153 -1.77061502 C -1.41732274 1.63803991 0.14378607 C -3.25668466 -0.20651298 0.43223445 C 3.25664945 0.20670100 0.43247635 C -3.70908278 -1.44291743 -0.34726212 C 2.64846221 0.65924413 1.76527224 C -2.64860675 -0.65848085 1.76527568 C 3.70914431 1.44276707 -0.34750097 C 4.48204120 -0.67776547 0.71804314 C -4.48212089 0.67804763 0.71731815 H 1.37075840 -1.96807079 1.17144046 H -2.50727609 -0.13205187 -2.45839997 H 0.01296422 -3.04303117 -0.87342668 H -0.72057748 1.74122186 -3.11449847 H 0.72084963 -1.74250541 -3.11366758 H -0.01296684 3.04275059 -0.87475163 H 2.50753956 0.13099859 -2.45820360 H -1.37094196 1.96864124 1.17044341 H -2.86099199 -2.08308481 -0.59885283 H 1.78745885 1.31254396 1.60013986 H -4.40999609 -2.02666482 0.25178228 H 3.38476595 1.21438947 2.34984126 H -4.21386990 -1.16686492 -1.27358975 H 2.31907492 -0.19011620 2.36443539 H -2.31929060 0.19113954 2.36410924 H 4.21400827 1.16631373 -1.27366705 H -3.38495098 -1.21339477 2.35001351 H 4.41001653 2.02675170 0.25136021 H -1.78757514 -1.31183201 1.60049514 H 2.86109002 2.08284730 -0.59943724 H 4.19948323 -1.55855797 1.29591469 H -4.93601812 1.01791745 -0.21439257 H 5.23260165 -0.12119733 1.28420141 H -5.23272118 0.12170189 1.28364219 H 4.93601612 -1.01803650 -0.21348328 H -4.19963413 1.55908902 1.29484504 ==> m6ls.xyz <== 45 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.00001872 -0.00008242 -0.46408683 C 2.06729147 -0.52623163 -0.18133709 C -2.06727767 0.52617638 -0.18174402 C 1.27132131 -1.29015450 0.70951114 C -1.59824253 0.80963131 -1.50143895 C 0.32399448 -2.03938175 -0.03033144 C -0.52191975 1.74955493 -1.41169092 C 0.52204903 -1.75009009 -1.41095127 C -0.32400155 2.03939268 -0.03116711 C 1.59838401 -0.81020611 -1.50096440 C -1.27139711 1.29045549 0.70887937 C -3.26557904 -0.32147003 0.18245221 C 3.26555811 0.32155719 0.18264068 C -3.44339673 -1.47816511 -0.80495235 C 3.13182605 0.88746696 1.59853981 C -3.13199033 -0.88680601 1.59859426 C 3.44348419 1.47785195 -0.80521315 C 4.51003805 -0.58223499 0.12199372 C -4.51005908 0.58228890 0.12131178 H 1.33288112 -1.26067627 1.78657286 H -1.99784583 0.39783289 -2.41481458 H -0.41140777 -2.71123317 0.38420344 H 0.02197560 2.17825910 -2.23924149 H -0.02176488 -2.17912061 -2.23838620 H 0.41136204 2.71140616 0.38317373 H 1.99807416 -0.39876532 -2.41446320 H -1.33306061 1.26140225 1.78594666 H -2.56438423 -2.12335504 -0.81374921 H 2.22831032 1.49117831 1.69401244 H -4.31097240 -2.07810644 -0.52355983 H 3.99396048 1.51481925 1.83227642 H -3.60866623 -1.11531292 -1.82006540 H 3.09181430 0.09290786 2.34476055 H -3.09206390 -0.09194455 2.34449751 H 3.60885507 1.11458893 -1.82016270 H -3.99414329 -1.51407155 1.83249497 H 4.31103579 2.07790004 -0.52397408 H -2.22847883 -1.49047019 1.69440541 H 2.56447778 2.12304560 -0.81436023 H 4.41833737 -1.41442760 0.82159504 H -4.64025337 0.99531040 -0.88004016 H 5.40636621 -0.01320706 0.37899457 H -5.40641007 0.01335858 0.37844934 H 4.64033263 -0.99566132 -0.87917807 H -4.41843710 1.41476451 0.82058677 ==> m7hs.xyz <== 69 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.00000089 -0.00000140 -0.04467517 C -2.21839074 -0.39928064 -0.95721592 C -1.34756436 -1.32134541 -1.58614238 C -0.78093313 -2.16364387 -0.59721346 C -1.29437005 -1.78087837 0.67270315 C -2.17595658 -0.68265324 0.43832509 C -3.10876873 0.61818712 -1.63862929 C -3.33682110 1.83733586 -0.73863330 C -2.48956837 1.08726393 -2.95892080 C -4.46745497 -0.04276069 -1.93238497 C -1.06109473 -2.49999528 1.98598779 C -1.50865446 -1.64088545 3.17095963 C 0.42231497 -2.85009861 2.15642479 C -1.88398603 -3.80019485 1.97952768 C 2.21838944 0.39927932 -0.95722007 C 1.34756119 1.32134236 -1.58614629 C 0.78093110 2.16364196 -0.59721761 C 1.29437093 1.78087900 0.67269855 C 2.17595777 0.68265416 0.43832070 C 3.10876699 -0.61818899 -1.63863327 C 3.33681588 -1.83733920 -0.73863838 C 2.48956796 -1.08726307 -2.95892630 C 4.46745474 0.04275700 -1.93238587 C 1.06109702 2.49999768 1.98598247 C 1.50866551 1.64089274 3.17095447 C -0.42231377 2.85009410 2.15642427 C 1.88398182 3.80020137 1.97951640 H -1.12803317 -1.36860994 -2.64136331 H -0.09009159 -2.97183128 -0.78524369 H -2.74811313 -0.17359997 1.19790488 H -3.82987803 1.56084608 0.19402884 H -3.97286316 2.56568608 -1.24526636 H -2.39134130 2.32294392 -0.49080617 H -1.51330463 1.54485439 -2.79111968 H -3.13683801 1.82439904 -3.43760871 H -2.36136748 0.25846782 -3.65600598 H -4.34089679 -0.91078089 -2.58063024 H 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3.01000639 -1.83519723 -3.62362526 H 4.69233079 -2.90493511 -2.17748915 H 4.40485014 -2.78622344 0.29150380 H 2.43040885 -1.58919255 1.19523228 H 0.53650044 -1.33272995 -6.78533829 H 1.47744138 0.18458129 -6.76377263 H 0.16020647 -0.03246926 -7.92959999 ==> m20ls.xyz <== 67 Properties=species:S:1:pos:R:3 pbc="F F F" Co -0.07687664 0.02620742 -0.09272327 O 0.36087505 -0.32740013 5.89320328 O -0.44851131 0.33329645 -5.98967435 N -1.18804706 -1.77999404 0.35492021 N 0.05131666 -0.04130652 1.82943975 N 1.07906037 1.81840634 0.34050674 N -1.74184115 1.07087391 -0.25992805 N -0.17394589 0.09866289 -1.93993724 N 1.55364230 -1.00478352 -0.51575236 C -1.79950280 -2.61108180 -0.48084735 C -2.45752888 -3.74901424 -0.05702835 C -2.47839230 -4.03190382 1.29599985 C -1.84588954 -3.17220059 2.17264084 C -1.20738465 -2.04986337 1.67057920 C -0.50514115 -1.06867847 2.50870037 C -0.40148698 -1.16248348 3.87645268 C 0.29375618 -0.17803211 4.58077962 C 0.86363992 0.87571053 3.87304791 C 0.72260072 0.91185331 2.49846965 C 1.28676194 1.97507004 1.65798388 C 1.97806725 3.06505577 2.16127012 C 2.46364749 4.01435124 1.28396394 C 2.24516907 3.85052104 -0.07078510 C 1.54787109 2.73616321 -0.49604451 C 1.06628708 0.64894142 6.67379775 C -2.51147637 1.52861975 0.72625773 C -3.67540074 2.23304797 0.49554992 C -4.06150225 2.47755495 -0.80903916 C -3.27198384 2.00701841 -1.84035243 C -2.11952111 1.30619687 -1.54215914 C -1.20030147 0.74697113 -2.52676188 C -1.29402024 0.82492622 -3.89477127 C -0.30355288 0.22169584 -4.67895679 C 0.75245571 -0.44355394 -4.05625239 C 0.78271817 -0.48440141 -2.67651394 C 1.79290321 -1.12548790 -1.84617445 C 2.89883125 -1.79850395 -2.32698767 C 3.78509801 -2.36644490 -1.43324993 C 3.53615040 -2.24638616 -0.07896522 C 2.41347404 -1.55966076 0.33685842 C 0.53605772 -0.25243155 -6.85352142 H -1.75610975 -2.34825796 -1.52472299 H -2.93852720 -4.39223632 -0.76976093 H -2.97944028 -4.90827073 1.66405846 H -1.85168796 -3.37433749 3.22735688 H -0.84010779 -1.97610186 4.42155252 H 1.40676113 1.64691177 4.38160528 H 2.13409648 3.17666492 3.21784837 H 3.00119640 4.86818881 1.65341340 H 2.60484613 4.56775055 -0.78417569 H 1.35328671 2.56625956 -1.54189996 H 0.60207411 1.62172331 6.56261589 H 2.10808544 0.68155844 6.37747124 H 0.97888075 0.30876530 7.69168281 H -2.17427932 1.31591212 1.72470742 H -4.26174090 2.57906428 1.32583554 H -4.96279368 3.02277763 -1.01979327 H -3.54665818 2.17875515 -2.86474358 H -2.10387229 1.33644298 -4.37998348 H 1.52554001 -0.91436591 -4.63116169 H 3.06194023 -1.87565599 -3.38611599 H 4.65123367 -2.89390329 -1.78752540 H 4.19797410 -2.67515586 0.64947837 H 2.18481796 -1.44276613 1.38074391 H 0.57183498 -1.32532341 -6.70557356 H 1.50566305 0.19579013 -6.67068956 H 0.20274579 -0.02472207 -7.85171957 ==> m2hs.xyz <== 53 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.15381901 0.04676892 -0.02226096 C 2.69308677 3.50583301 1.15695277 C 2.60389371 -2.45231666 2.30672143 C 2.66921674 -0.98779326 -3.23240957 C 0.84054598 2.37113034 1.64098839 C 0.72132038 -2.54828718 1.10764336 C 0.82654238 0.17730185 -2.76883060 C 2.50130724 2.44949486 0.25023903 C 2.28946250 -1.18768011 1.81882796 C 2.34275824 -1.13214426 -1.88137098 C 1.63412835 3.45579590 2.04737478 C 1.60875125 -3.31947993 1.85378649 C 1.70883953 -0.15631720 -3.79827295 C -0.46015665 -2.84719725 0.39210905 C -0.31724983 0.97139291 -2.64711371 C -0.33504982 1.81757205 2.14600885 C -2.29346479 -2.13623409 -0.93622014 C -2.09666460 1.83306309 -1.32086907 C -2.09442145 0.21890381 2.13028809 C -3.46062680 -1.39291034 -0.27912540 C -3.31151168 0.91239192 -1.17601622 C -3.31468196 0.52720679 1.26311933 H 3.50438008 4.20591035 1.15223925 H 3.44913511 -2.70013599 2.91624153 H 3.50328615 -1.44107157 -3.72814019 H 3.12177263 2.16853295 -0.58025136 H 2.81071322 -0.25889105 1.94404169 H 2.84221548 -1.69583482 -1.11766896 H 1.44818590 4.10608267 2.87897940 H 1.52834163 -4.37184383 2.04035565 H 1.65026001 0.17039501 -4.81685559 H -0.81408143 -3.87460303 0.35189480 H -0.72704311 1.50044172 -3.49876155 H -0.78871690 2.23381003 3.03793067 H -2.52894447 -3.20078803 -1.00493622 H -2.24205438 2.49611473 -2.17337561 H -2.25328934 0.60150842 3.13830759 H -2.16228510 -1.75994294 -1.95089504 H -2.00052446 2.45050175 -0.43157681 H -1.96710542 -0.85884071 2.19800453 H -4.36246242 -1.53643083 -0.88236027 H -4.21107721 1.53435085 -1.09360425 H -4.20824673 0.13236416 1.75702274 H -3.64949322 -1.84125364 0.69228442 H -3.40797614 0.32447845 -2.08445131 H -3.43395631 1.60564101 1.20061534 N 1.39324142 1.76667712 0.53298805 N 1.15476430 -1.23991243 1.10090306 N 1.23579120 -0.43679121 -1.60168448 N -1.08260534 -1.89183562 -0.20376653 N -0.87994982 1.06825289 -1.47720279 N -0.89061507 0.78873350 1.56404523 N -3.16589472 0.00400890 -0.07075289 ==> m2ls.xyz <== 53 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.10651915 -0.01397983 0.01173915 C 2.61292259 3.27045925 0.80820624 C 2.55483065 -2.37813274 2.44436948 C 2.69015676 -0.93162797 -3.15266607 C 0.77149221 2.25708026 1.54527562 C 0.74669947 -2.50042554 1.14650261 C 0.83741930 0.21525867 -2.69019581 C 2.31037512 2.16662645 -0.00329865 C 2.24807224 -1.11399129 1.93883628 C 2.33315483 -1.12433382 -1.81147171 C 1.63634699 3.33143706 1.79122213 C 1.60389059 -3.26296923 1.93966944 C 1.74512579 -0.08251866 -3.71219937 C -0.39606602 -2.74291472 0.37020565 C -0.30319552 1.00790112 -2.55399430 C -0.38443094 1.74196375 2.13352577 C -2.11903983 -1.92516940 -1.04403576 C -2.05757947 1.85910667 -1.19368185 C -2.12431009 0.11664117 2.16878654 C -3.37341794 -1.36294755 -0.36784491 C -3.32880622 1.01256387 -1.07609585 C -3.37087369 0.43973515 1.33798391 H 3.44556105 3.93247562 0.68265873 H 3.37197938 -2.61305971 3.09589108 H 3.53719243 -1.36695098 -3.64337099 H 2.83826608 1.79159189 -0.85889821 H 2.75066183 -0.17950099 2.09497274 H 2.82181408 -1.70949071 -1.05692981 H 1.54965963 4.05233937 2.57909337 H 1.53987043 -4.31758349 2.11735851 H 1.70928199 0.27834386 -4.72015163 H -0.80032160 -3.74025359 0.25287584 H -0.69083174 1.59483274 -3.37608889 H -0.80809129 2.18018603 3.02845761 H -2.26783741 -2.98454863 -1.25304725 H -2.16950786 2.56210058 -2.01880788 H -2.26656910 0.47761987 3.18739225 H -1.96247753 -1.41566984 -1.99179030 H -1.92518336 2.43665786 -0.28165724 H -1.99134729 -0.96164905 2.21303768 H -4.22853361 -1.55005762 -1.02578535 H -4.17785805 1.68951445 -0.93495731 H -4.23584887 -0.02042301 1.82662554 H -3.54946473 -1.91589908 0.55122789 H -3.48734501 0.49217947 -2.01706043 H -3.52922650 1.51510170 1.35340755 N 1.20856526 1.56032933 0.43789633 N 1.16073156 -1.18481684 1.16038425 N 1.22115775 -0.44067345 -1.53356329 N -0.94750685 -1.72722042 -0.22463802 N -0.88550704 1.03716676 -1.38662126 N -0.93736354 0.69523845 1.58535318 N -3.25759210 0.02848175 -0.03296125 ==> m3hs.xyz <== 57 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.00002992 -0.93966490 -0.00018210 Br -4.40887091 -1.12779420 1.70145109 Br -5.69804178 3.48311841 -1.25741263 Br 5.69837675 3.48214186 1.25944307 Br 4.40893633 -1.12709944 -1.70189335 C -2.66461598 0.05271285 -0.21343119 C -3.91418999 0.16263458 0.41342352 C -4.80508619 1.16765987 0.11286231 C -4.47653693 2.10537422 -0.85655737 C -3.28351666 2.02157389 -1.52670402 C -2.36965646 1.01131791 -1.21241461 C -1.18898829 0.90524470 -2.01425606 C 0.81926260 -0.02563709 -2.81695391 C 0.66491443 -1.39703156 -3.47194533 C 1.00036429 -2.57641744 -2.57823395 C 0.40750805 -3.91803942 -0.63708847 C -0.40746714 -3.91832905 0.63527014 C -1.00028539 -2.57763975 2.57707305 C -0.66480846 -1.39870731 3.47137332 C -0.81915520 -0.02698363 2.81706939 C 1.18912373 0.90421734 2.01483560 C 2.36981004 1.01061460 1.21306451 C 3.28373255 2.02064283 1.52789662 C 4.47677907 2.10470066 0.85783230 C 4.80528013 1.16746865 -0.11206760 C 3.91431786 0.16266676 -0.41317819 C 2.66472757 0.05249755 0.21359964 H -5.74774303 1.21852428 0.62341876 H -3.04093890 2.72922769 -2.29860938 H -1.18054546 1.50064287 -2.92310762 H 0.70028282 0.75321126 -3.56598447 H 1.80556136 0.05966282 -2.37730768 H 1.33519590 -1.43330148 -4.32475470 H -0.34575704 -1.49338159 -3.86417723 H 1.99837781 -2.46021023 -2.17139506 H 0.98211490 -3.49140102 -3.16941170 H -0.86218802 -2.80429794 -1.76802172 H 0.23112219 -4.82783145 -1.20672646 H 1.46807721 -3.87395698 -0.40632207 H -0.23109387 -4.82838662 1.20448776 H -1.46803574 -3.87412390 0.40452543 H 0.86225147 -2.80512518 1.76670898 H -1.99830575 -2.46121813 2.17031163 H -0.98203256 -3.49292070 3.16778953 H -1.33507323 -1.43540389 4.32417747 H 0.34587041 -1.49526171 3.86353620 H -0.70015409 0.75149130 3.56648502 H -1.80545950 0.05854606 2.37748002 H 1.18070469 1.49916658 2.92398235 H 3.04118072 2.72791842 2.30015650 H 5.74795143 1.21853119 -0.62257720 N -0.18401650 0.14714437 -1.76923042 N 0.08770343 -2.71588648 -1.42389099 N -0.08764719 -2.71654814 1.42263937 N 0.18411754 0.14628942 1.76942303 O -1.85600637 -0.93293142 0.09654508 O 1.85606840 -0.93294429 -0.09689116 ==> m3ls.xyz <== 57 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.00005352 -1.09732456 -0.00019209 Br -4.52492995 -1.66918538 1.30033576 Br -5.66569621 3.39939120 -0.88452677 Br 5.66596774 3.39872857 0.88632835 Br 4.52499882 -1.66873720 -1.30101889 C -2.66363348 -0.14474800 -0.21045020 C -3.96590313 -0.15932847 0.31104161 C -4.84627971 0.87946238 0.12202059 C -4.45059213 1.98075298 -0.62891248 C -3.20277149 2.02942186 -1.19239439 C -2.29716456 0.98286227 -0.98353464 C -1.06371934 0.98826692 -1.70103963 C 0.94105571 0.10041223 -2.54138953 C 0.72361710 -1.18541511 -3.33688760 C 0.98299860 -2.45738798 -2.55395700 C 0.39332673 -3.86381250 -0.64467738 C -0.39333139 -3.86412161 0.64289052 C -0.98296509 -2.45862097 2.55286951 C -0.72352791 -1.18705759 3.33645019 C -0.94089907 0.09918422 2.54160748 C 1.06392042 0.98736406 1.70170494 C 2.29735831 0.98226655 0.98418495 C 3.20300726 2.02868692 1.19354950 C 4.45081860 1.98025369 0.63002726 C 4.84645939 0.87932078 -0.12145556 C 3.96604184 -0.15934375 -0.31097721 C 2.66377831 -0.14497193 0.21053604 H -5.83163303 0.83485337 0.54513211 H -2.91101041 2.86651270 -1.80041380 H -0.99883195 1.67263459 -2.53937548 H 0.85226819 0.95780240 -3.20172358 H 1.93012483 0.10462529 -2.10305049 H 1.40536450 -1.17923756 -4.18120823 H -0.28468774 -1.18626228 -3.74552119 H 1.98930355 -2.44702201 -2.15253350 H 0.88528169 -3.32145203 -3.20761916 H -0.88208302 -2.69264380 -1.73030060 H 0.18111700 -4.74895278 -1.23705430 H 1.45935451 -3.83773313 -0.44253976 H -0.18115264 -4.74956645 1.23482326 H -1.45935790 -3.83790449 0.44076479 H 0.88211501 -2.69354648 1.72911158 H -1.98926521 -2.44800295 2.15144077 H -0.88529807 -3.32302042 3.20609554 H -1.40527998 -1.18128163 4.18076984 H 0.28477452 -1.18816358 3.74508910 H -0.85206730 0.95623495 3.20237605 H -1.92996656 0.10367075 2.10326728 H 0.99906700 1.67131499 2.54038351 H 2.91128662 2.86548708 1.80198814 H 5.83180748 0.83488160 -0.54459693 N -0.06728616 0.20038068 -1.48274317 N 0.07351876 -2.62654958 -1.39507749 N -0.07348109 -2.62724573 1.39391319 N 0.06745146 0.19963249 1.48301506 O -1.86046903 -1.15960140 -0.01511100 O 1.86057308 -1.15969712 0.01469810 ==> m4hs.xyz <== 57 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.00271400 -0.40842397 -0.04753654 O -1.84828785 -0.40774872 -0.11872577 O 1.85367922 -0.42870627 0.02353381 N 0.15580454 0.83045233 -1.70668950 N -0.15936269 -2.04620683 -1.64498138 N 0.14880184 -2.33329692 1.17883263 N -0.14954996 0.47047520 1.83246053 C 2.67821916 0.57069273 -0.22762773 C 3.92328875 0.58550217 0.40223539 C 4.82612206 1.59486825 0.15141711 C 4.52783040 2.61859684 -0.74315370 C 3.31853272 2.60716355 -1.39065005 C 2.37275237 1.60349295 -1.14518426 C 1.17137912 1.59148762 -1.91290397 C -0.88950019 0.78278298 -2.72403904 C -0.80542122 -0.52199274 -3.51407988 C -1.13125487 -1.77547710 -2.72267540 C -0.44536390 -3.31901756 -0.96721850 C 0.43087348 -3.44481013 0.25836083 C 1.11441077 -2.29543713 2.29525272 C 0.79163068 -1.22891706 3.32612689 C 0.89057280 0.20960934 2.82198172 C -1.16367202 1.17525240 2.18961004 C -2.36428319 1.34521692 1.43963097 C -3.30969817 2.27723689 1.88561267 C -4.51913632 2.42037775 1.25449264 C -4.81754857 1.60233790 0.16915398 C -3.91505526 0.66613368 -0.28357969 C -2.67053932 0.52172501 0.33059998 H 4.16055067 -0.21695799 1.07810219 H 5.77798553 1.58488138 0.65239230 H 5.24176096 3.39771598 -0.93314971 H 3.07623302 3.37688800 -2.10400956 H 1.14123859 2.27191511 -2.76011347 H -0.77636525 1.62573296 -3.40166427 H -1.85443586 0.85731116 -2.23572828 H -1.50948612 -0.46052923 -4.33793910 H 0.18531259 -0.60589578 -3.95674762 H -2.09969989 -1.67472299 -2.24478342 H -1.17815840 -2.62798420 -3.39981302 H 0.76888608 -2.09846988 -2.04906785 H -0.30369919 -4.17021050 -1.63008851 H -1.49252128 -3.29697986 -0.67852691 H 0.28520943 -4.41098377 0.73724605 H 1.47836272 -3.36924421 -0.01965425 H -0.78269758 -2.45942172 1.55865101 H 2.08706406 -2.10661583 1.85403571 H 1.15068359 -3.26904028 2.78332239 H 1.48993525 -1.34527947 4.14895549 H -0.20297502 -1.39370054 3.73632682 H 0.77941247 0.89643971 3.65779199 H 1.85867731 0.37473579 2.36295475 H -1.13402124 1.66723829 3.15865617 H -3.06754562 2.88446080 2.74161103 H -5.23308330 3.14374584 1.60060249 H -5.76960392 1.69566281 -0.32273899 H -4.15297797 0.01868934 -1.10892694 ==> m4ls.xyz <== 57 Properties=species:S:1:pos:R:3 pbc="F F F" Mn -0.00141976 -0.59714083 -0.06762303 O -1.85970859 -0.67864771 -0.00850464 O 1.85642509 -0.67173920 -0.14383451 N 0.02872704 0.84491414 -1.41032695 N -0.14230912 -1.97792262 -1.60981108 N 0.13296160 -2.26444871 1.15902932 N -0.02617974 0.54042372 1.54196156 C 2.66487344 0.36422688 -0.24954204 C 3.96321733 0.27065465 0.25782786 C 4.83554546 1.32978539 0.15227171 C 4.45549255 2.51296048 -0.47758198 C 3.19596348 2.61264867 -1.00959116 C 2.27575144 1.56084041 -0.89662391 C 1.02670149 1.64745024 -1.57322544 C -1.01524686 0.86521571 -2.43519808 C -0.86338165 -0.34362646 -3.35710197 C -1.11507271 -1.68064715 -2.68675172 C -0.42447164 -3.28612313 -0.97639575 C 0.41712650 -3.41463020 0.27044116 C 1.10158389 -2.19669806 2.27804112 C 0.85562542 -1.02240780 3.20631663 C 1.01699115 0.34727840 2.54961206 C -1.02241528 1.29371928 1.86831123 C -2.27190976 1.35093131 1.19051961 C -3.18917997 2.35827636 1.52098267 C -4.44961050 2.37510677 0.98231184 C -4.83280182 1.34981121 0.12044693 C -3.96356980 0.33313574 -0.20413013 C -2.66479978 0.31541125 0.30994729 H 4.26195458 -0.65057126 0.72611842 H 5.82851718 1.23515754 0.55495769 H 5.14842562 3.32911931 -0.55927899 H 2.89209661 3.50711762 -1.52671332 H 0.93892661 2.41812122 -2.33141656 H -0.92717553 1.77775025 -3.01777107 H -1.98864565 0.85473522 -1.96188782 H -1.57792006 -0.24494022 -4.16810511 H 0.12675572 -0.32781850 -3.80775258 H -2.09248857 -1.68719172 -2.21910809 H -1.08461273 -2.47906134 -3.42523979 H 0.79241229 -2.00221832 -2.00342280 H -0.23881012 -4.10692077 -1.66325292 H -1.47972919 -3.28746945 -0.72379348 H 0.23239878 -4.35915781 0.77420046 H 1.47235916 -3.36250455 0.02334715 H -0.80344134 -2.36811630 1.53538288 H 2.08108657 -2.11351769 1.82216366 H 1.06456978 -3.12854823 2.83838488 H 1.56883356 -1.09610717 4.02117241 H -0.13551690 -1.09227416 3.64948132 H 0.93280508 1.12318728 3.30510578 H 1.99097729 0.42730667 2.08436368 H -0.93220992 1.89150503 2.76885032 H -2.88213644 3.12456731 2.21254968 H -5.14038427 3.15794114 1.23325453 H -5.82616163 1.34356009 -0.29217749 H -4.26581538 -0.46965893 -0.85323347 ==> m5hs.xyz <== 27 Properties=species:S:1:pos:R:3 pbc="F F F" Mn -1.14328570 -0.03971423 -0.01293830 C 0.49420545 -0.96062385 -1.59012705 C 0.31387009 -1.91273064 -0.56407727 C -1.03947448 -2.31184190 -0.54649616 C -1.71400888 -1.59971255 -1.56711866 C -0.76118255 -0.76605456 -2.20729095 C 1.77442066 -0.29218957 -1.96023199 C 0.39253563 0.99157222 1.59972656 C -0.85985405 0.71025914 2.18888203 C -1.85352687 1.47603571 1.52664709 C -1.20740177 2.23340755 0.52031617 C 0.16976432 1.92905703 0.56854983 C 1.70682278 0.41290116 2.00028598 H 1.08029353 -2.26032044 0.10217036 H -1.47761947 -3.03969485 0.10775889 H -2.74379684 -1.71312961 -1.84398552 H -0.95542090 -0.11249445 -3.03608378 H -1.02665604 0.04462767 3.01404451 H -2.89453867 1.51792444 1.78063418 H -1.68033025 2.92952529 -0.14419070 H 0.92474663 2.32930931 -0.08098600 H 2.38277097 0.34664400 1.15335217 H 2.19397384 1.02329942 2.75660426 H 1.59031310 -0.58364084 2.41318167 H 2.32164678 -0.86827338 -2.70226503 H 1.59888665 0.69306747 -2.37928420 H 2.42285002 -0.17721751 -1.09711207 ==> m5ls.xyz <== 27 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.17218991 0.01315362 0.00471410 C -0.07901026 -0.69996201 -2.00190271 C 1.25590768 -0.85169322 -1.53778837 C 1.23997969 -1.70897527 -0.39800866 C -0.11063232 -2.07592365 -0.16108247 C -0.90801703 -1.45584543 -1.14648680 C -0.52025341 0.09193634 -3.18408302 C -0.25293051 0.67751466 1.99395135 C -1.13509791 1.33042963 1.10688649 C -0.38293382 2.05397553 0.15828167 C 0.99164450 1.85918719 0.44999024 C 1.07080601 1.00182962 1.58685787 C -0.63895854 -0.17017133 3.15634441 H 2.12453190 -0.41759950 -1.99298753 H 2.09380947 -2.04248818 0.15712454 H -0.46686691 -2.70251031 0.63276673 H -1.97796768 -1.50699936 -1.21166722 H -2.20469945 1.24603701 1.12750560 H -0.78236367 2.63521680 -0.64939868 H 1.81763846 2.30186933 -0.06983035 H 1.96865430 0.68024717 2.07740900 H 0.08214792 -0.96275767 3.32176678 H -0.68991036 0.42232785 4.06679654 H -1.61178063 -0.62338217 3.00284640 H -0.46215894 -0.50428158 -4.09164319 H -1.54701330 0.42150430 -3.07172101 H 0.10328992 0.96735662 -3.32667276 ==> m6hs.xyz <== 45 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.00006222 -0.00000428 -0.68728869 C 2.23936390 -0.62380233 -0.36517954 C -2.23938226 0.62370008 -0.36577145 C 1.38300653 -1.63571061 0.15064388 C -2.06183045 0.61453164 -1.77086802 C 0.70061870 -2.24151369 -0.93285837 C -1.12051699 1.60658344 -2.11760868 C 1.12060451 -1.60741781 -2.11667303 C -0.70069621 2.24126100 -0.93404652 C 2.06195627 -0.61527393 -1.77030155 C -1.38315292 1.63591062 0.14967029 C -3.22391933 -0.19782975 0.43216935 C 3.22391137 0.19799919 0.43246751 C -3.65837236 -1.43637017 -0.34934772 C 2.60481794 0.64265717 1.75950410 C -2.60484117 -0.64193652 1.75939979 C 3.65844813 1.43621371 -0.34952129 C 4.46113058 -0.66205644 0.72736850 C -4.46118905 0.66227936 0.72670242 H 1.30426304 -1.92778485 1.18048187 H -2.55854783 -0.04064002 -2.45917426 H -0.00530156 -3.04591726 -0.85986577 H -0.77402880 1.82593083 -3.10814535 H 0.77420095 -1.82719753 -3.10714323 H 0.00514256 3.04576327 -0.86135405 H 2.55880207 0.03953254 -2.45886346 H -1.30454825 1.92848026 1.17937848 H -2.80703122 -2.06936416 -0.58506369 H 1.73647882 1.27572133 1.59017070 H -4.36254904 -2.01755964 0.23830533 H 3.32719308 1.20781567 2.34126509 H -4.14636771 -1.16356452 -1.27944267 H 2.29101269 -0.20991986 2.35308553 H -2.29109348 0.21089147 2.35265175 H 4.14646772 1.16302176 -1.27949016 H -3.32720648 -1.20689719 2.34136582 H 4.36262792 2.01760442 0.23792916 H -1.73646697 -1.27502667 1.59034175 H 2.80714530 2.06915385 -0.58552087 H 4.18835479 -1.54365298 1.29793411 H -4.92767394 0.98866266 -0.19668139 H 5.19006929 -0.09382270 1.29939846 H -5.19011315 0.09423361 1.29893787 H 4.92762095 -0.98882477 -0.19587642 H -4.18847318 1.54411380 1.29692940 ==> m6ls.xyz <== 45 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.00002105 -0.00008324 -0.46962431 C 2.06010126 -0.55738688 -0.18164933 C -2.06008736 0.55732931 -0.18207781 C 1.25698482 -1.30145108 0.71106291 C -1.59593403 0.84379300 -1.49649262 C 0.30888462 -2.04316971 -0.02567543 C -0.51439705 1.76747238 -1.40319802 C 0.51452927 -1.76801140 -1.40244031 C -0.30889264 2.04318111 -0.02652226 C 1.59607905 -0.84437460 -1.49599509 C -1.25706348 1.30175352 0.71041758 C -3.24239495 -0.30571883 0.18023558 C 3.24237405 0.30580568 0.18043223 C -3.39932290 -1.45965025 -0.80952666 C 3.09346486 0.87406989 1.59064161 C -3.09362136 -0.87341952 1.59068627 C 3.39939927 1.45934007 -0.80977828 C 4.50348378 -0.56925508 0.12645354 C -4.50349955 0.56932038 0.12578799 H 1.32546304 -1.27070174 1.78092074 H -2.00792137 0.44971795 -2.40449836 H -0.43537074 -2.69596672 0.38745724 H 0.02423425 2.19831867 -2.22378442 H -0.02402205 -2.19918185 -2.22290894 H 0.43532000 2.69614353 0.38642587 H 2.00815488 -0.45065940 -2.40411675 H -1.32564857 1.27142959 1.78028090 H -2.51740146 -2.09250786 -0.80879427 H 2.19294786 1.47529047 1.67097932 H -4.26023681 -2.06438637 -0.53984749 H 3.94902257 1.49824406 1.83085537 H -3.55294371 -1.09407915 -1.81995061 H 3.04195108 0.08276786 2.33207546 H -3.04218631 -0.08182086 2.33180875 H 3.55312582 1.09336329 -1.82003924 H -3.94920201 -1.49749963 1.83106333 H 4.26028268 2.06418781 -0.54025219 H -2.19311086 -1.47460543 1.67135365 H 2.51747522 2.09219442 -0.80939099 H 4.42827267 -1.39513156 0.82646428 H -4.64326833 0.97986228 -0.86900112 H 5.38065019 0.01936132 0.38169129 H -5.38069177 -0.01919432 0.38117198 H 4.64334891 -0.98019144 -0.86815896 H -4.42835791 1.39547537 0.82547756 ==> m7hs.xyz <== 69 Properties=species:S:1:pos:R:3 pbc="F F F" Mn 0.00000116 -0.00000159 -0.04221669 C -2.18568927 -0.41654681 -0.95613064 C -1.31666152 -1.33447615 -1.58359278 C -0.75852154 -2.17932351 -0.59937020 C -1.27543606 -1.80328008 0.66513306 C -2.15240372 -0.70657531 0.43429082 C -3.04664311 0.62289291 -1.63306799 C -3.25681135 1.83182539 -0.71942832 C -2.40173072 1.09312150 -2.93729395 C -4.41460672 0.00134306 -1.95282954 C -1.02562821 -2.50870089 1.97792209 C -1.45721939 -1.63774095 3.15649807 C 0.45926073 -2.85058654 2.12904750 C -1.83874686 -3.81154110 2.00227498 C 2.18568841 0.41654579 -0.95613500 C 1.31665847 1.33447321 -1.58359687 C 0.75851942 2.17932145 -0.59937453 C 1.27543684 1.80328064 0.66512827 C 2.15240524 0.70657647 0.43428615 C 3.04664188 -0.62289437 -1.63307218 C 3.25680763 -1.83182776 -0.71943309 C 2.40173032 -1.09312123 -2.93729913 C 4.41460661 -0.00134599 -1.95283175 C 1.02563004 2.50870301 1.97791667 C 1.45722953 1.63774776 3.15649302 C -0.45926012 2.85058164 2.12904641 C 1.83874226 3.81154733 2.00226396 H -1.09255019 -1.37115559 -2.63209521 H -0.06356054 -2.97705041 -0.78205716 H -2.72642875 -0.20431446 1.18914440 H -3.74493626 1.54626978 0.20710230 H -3.88441385 2.56877688 -1.21199985 H -2.30867663 2.30185384 -0.47047562 H -1.42902825 1.53916936 -2.75031822 H -3.03229558 1.83370653 -3.42041048 H -2.26869308 0.26800713 -3.62972406 H -4.30104309 -0.85432750 -2.61013067 H -5.05757407 0.72870736 -2.44234056 H -4.90483754 -0.33349055 -1.04450436 H -0.90989829 -0.69776007 3.17298736 H -1.26697177 -2.15451969 4.09215381 H -2.51740427 -1.41027893 3.11065199 H 0.80610665 -3.46941381 1.30737476 H 0.63183672 -3.39336745 3.05405430 H 1.06610773 -1.94719442 2.14717485 H -2.89840194 -3.60241159 1.89999252 H -1.68084204 -4.34037926 2.93877122 H -1.54320657 -4.46204483 1.18590173 H 1.09254503 1.37115066 -2.63209891 H 0.06355702 2.97704718 -0.78206137 H 2.72643248 0.20431766 1.18913940 H 3.74493125 -1.54627327 0.20709856 H 3.88441028 -2.56877946 -1.21200414 H 2.30867209 -2.30185559 -0.47048230 H 1.42902677 -1.53916740 -2.75032486 H 3.03229443 -1.83370720 -3.42041517 H 2.26869510 -0.26800632 -3.62972907 H 4.30104481 0.85432526 -2.61013229 H 5.05757355 -0.72871072 -2.44234269 H 4.90483691 0.33348620 -1.04450577 H 0.90991313 0.69776423 3.17298625 H 1.26698259 2.15452762 4.09214827 H 2.51741539 1.41029088 3.11064374 H -0.80611192 3.46940515 1.30737332 H -0.63183566 3.39336394 3.05405248 H -1.06610255 1.94718652 2.14717803 H 2.89839804 3.60242293 1.89997827 H 1.68083801 4.34038676 2.93875957 H 1.54319592 4.46204782 1.18589031 ==> m7ls.xyz <== 69 Properties=species:S:1:pos:R:3 pbc="F F F" Mn -0.00000012 0.00000033 -0.36131616 C -2.03834569 -0.20785464 -0.94288814 C -1.18645392 -1.13789531 -1.60393724 C -0.58998839 -1.97621153 -0.61762664 C -1.07883306 -1.58091169 0.65869037 C -1.95741451 -0.49618472 0.44061803 C -2.95373758 0.79356313 -1.60435838 C -3.28868027 1.94245767 -0.65581506 C -2.31961572 1.36265391 -2.87365102 C -4.25432803 0.06989673 -1.98446520 C -0.82339166 -2.29147344 1.96698720 C -1.34675771 -1.47495103 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