108 Lattice="20.373478075266327 0.0 0.0 0.0 20.373478075266327 0.0 0.0 0.0 20.373478075266327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-104.48606177524331 stress="-0.00024157953863920744 -3.55082832124908e-05 2.6474986616126936e-05 -3.55082832124908e-05 -0.00023890181558797085 -2.164259049100014e-05 2.6474986616126936e-05 -2.164259049100014e-05 -0.0002608143738323169" free_energy=-104.48606177524331 pbc="F F F" Ba 0.00920529 0.05994976 0.06609648 -0.07865096 -0.07194092 -0.07785288 Ba 3.44337530 3.35811490 0.06035133 0.10245039 0.19667099 -0.16703700 Ba 3.38888823 0.00944098 3.38697419 0.13366977 -0.16055823 0.15521044 Ba 0.02007357 3.44987904 3.38502491 -0.14561850 0.08818422 0.15220195 Ba 6.73968332 0.05667731 0.03218331 0.06478679 -0.14137386 -0.11196953 Ba 10.19432540 3.38887745 0.01817606 0.00301635 0.12948234 -0.15028328 Ba 10.21983990 0.05418712 3.39601051 -0.04209266 -0.15678887 0.11730308 Ba 6.85112322 3.36239009 3.36892421 -0.04811632 0.26577866 0.23702118 Ba 13.61137570 0.03940898 0.02146778 -0.09744441 -0.13095322 -0.11376109 Ba 16.92308829 3.44706744 0.05279816 0.14428329 0.09095068 -0.14863535 Ba 17.01911334 0.06704400 3.42638707 0.11935129 -0.11546221 0.10088959 Ba 13.61590166 3.39299585 3.39652260 -0.20342708 0.18136597 0.21527345 Ba 0.03628046 6.76743612 0.04446734 -0.09952056 0.01088417 -0.13593513 Ba 3.32857621 10.23392650 0.05485585 0.21189724 -0.04583228 -0.15659738 Ba 3.38462148 6.82012453 3.37659593 0.29036927 -0.06039251 0.19848354 Ba 0.02791278 10.13064650 3.40656482 -0.19170847 0.02193702 0.12719002 Ba 6.85155513 6.79667634 0.05750866 -0.03821578 0.05478124 -0.07961761 Ba 10.19165415 10.20778052 0.01763138 -0.02439056 -0.04748674 -0.07078955 Ba 10.24304959 6.76039170 3.35585005 -0.07636415 0.07650068 0.27054125 Ba 6.73424441 10.22790331 3.45530070 0.09074709 -0.08902054 0.15454095 Ba 13.58327278 6.81135480 0.06313383 -0.12597820 0.02703176 -0.13957434 Ba 16.91809040 10.25316475 0.01720406 0.11631916 -0.05711273 -0.09664490 Ba 17.00891494 6.75608909 3.44410984 0.10213604 0.07283025 0.11893997 Ba 13.61531280 10.20027576 3.39736125 -0.17858228 -0.08570566 0.21644465 Ba 0.00746061 13.61130082 0.03350623 -0.13085561 -0.07876468 -0.09344220 Ba 3.46209835 16.94792876 0.01823622 0.08120520 0.09189801 -0.09833918 Ba 3.34182899 13.53132534 3.43340313 0.23863595 -0.09320974 0.15621137 Ba 0.05282764 17.02980751 3.44880664 -0.10426581 0.11762266 0.06130957 Ba 6.85307311 13.57067159 0.04662445 -0.02154997 -0.12048299 -0.08943415 Ba 10.24349465 16.96214629 0.02140590 -0.07932529 0.09038100 -0.09727357 Ba 10.20064296 13.52309999 3.41994007 -0.03915789 -0.08442247 0.18644451 Ba 6.76823008 17.03119348 3.44069160 0.06326417 0.06610239 0.08564789 Ba 13.55625033 13.57881250 0.06219323 -0.10494416 -0.10343158 -0.16895605 Ba 17.04573935 16.93927181 0.00971787 0.04016952 0.04156679 -0.04788249 Ba 16.96202396 13.57260775 3.41286898 0.14835672 -0.09069110 0.12943450 Ba 13.52746204 17.03341430 3.32931872 -0.07146093 0.11961472 0.21656221 Ba 0.04407006 0.03270270 6.76736470 -0.11394609 -0.09249787 0.02107200 Ba 3.42397286 3.34032516 6.79648515 0.19000717 0.30335887 -0.03218974 Ba 3.45936808 0.02223985 10.11903258 0.04260084 -0.15959895 0.04730103 Ba 0.01236934 3.45953636 10.15352793 -0.10517043 0.07278491 0.02470350 Ba 6.77684440 0.06242972 6.79029167 0.06018555 -0.15892435 -0.01643415 Ba 10.09237635 3.36719712 6.77934753 0.07270383 0.26167884 0.07718819 Ba 10.23140820 0.04545556 10.18539369 -0.01793101 -0.10354357 -0.03855005 Ba 6.73823955 3.32906986 10.18082033 0.10561797 0.32643966 -0.02332622 Ba 13.56147557 0.00683913 6.73775163 -0.12015653 -0.09801705 0.04194828 Ba 16.97359851 3.43809859 6.84472556 0.12056857 0.10609217 -0.01135684 Ba 16.93600253 0.03903037 10.15265539 0.10132115 -0.12980657 -0.01259388 Ba 13.62193358 3.36277149 10.19060215 -0.24679249 0.22061496 -0.04799520 Ba 0.06421016 6.76131497 6.73982404 -0.10950960 0.03215850 0.08132933 Ba 3.34854940 10.11189538 6.73010617 0.24993486 0.04330269 0.13067218 Ba 3.36403945 6.78897552 10.22471622 0.24088406 -0.00742329 -0.07244217 Ba 0.04600326 10.24579489 10.20963919 -0.10201680 -0.08477390 -0.07906328 Ba 6.85355228 6.82799452 6.85160484 -0.02130079 -0.02579919 -0.04079770 Ba 10.23957296 10.20623162 6.75029998 -0.06470195 -0.06553793 0.08128190 Ba 10.18231459 6.84475880 10.24447034 0.00138561 -0.03738100 -0.09941009 Ba 6.75481343 10.13550912 10.17585569 0.06928853 0.05728116 -0.04144788 Ba 13.56460418 6.73599722 6.81684783 -0.19524209 0.07229851 0.04450088 Ba 17.01892126 10.17498220 6.80557821 0.04800175 -0.05726853 0.03642912 Ba 17.03217542 6.72853367 10.24719348 0.04231538 0.07448538 -0.05098297 Ba 13.56592019 10.24706410 10.17103022 -0.14314653 -0.06403749 -0.02179511 Ba 0.01178936 13.61085692 6.74491361 -0.12434467 -0.16915144 0.04667389 Ba 3.44594917 16.97041618 6.76790597 0.12188397 0.10740782 0.02656851 Ba 3.40421450 13.57678448 10.14599106 0.19847607 -0.21473999 -0.04917298 Ba 0.05119790 17.00326352 10.09988556 -0.08986737 0.07902663 0.01855109 Ba 6.86539776 13.61449363 6.77753703 -0.03928631 -0.26469084 0.04485686 Ba 10.13374454 17.03054169 6.85435045 0.06602620 0.05606633 -0.01527469 Ba 10.16985416 13.63765130 10.23497252 0.00354197 -0.25459895 -0.07848885 Ba 6.74315413 16.92556699 10.15826594 0.03179761 0.11613488 -0.00811797 Ba 13.59828093 13.56705883 6.75908378 -0.21629534 -0.10145979 0.06222494 Ba 16.99343985 16.91914817 6.82449953 0.06828817 0.12300413 -0.04408102 Ba 17.03476952 13.61380998 10.13246263 0.08632520 -0.18794170 0.06314979 Ba 13.64345596 17.01832752 10.22907255 -0.18551835 0.08366321 -0.04494712 Ba 0.05789157 0.00209150 13.64648397 -0.10264776 -0.09730295 -0.16283811 Ba 3.45300468 3.33926747 13.56419675 0.09939816 0.24227098 -0.16808530 Ba 3.41670686 0.06785536 16.99417975 0.10897697 -0.15223046 0.11992330 Ba 0.00647639 3.39062990 16.99977878 -0.11671938 0.10023549 0.10123442 Ba 6.85324565 0.06604834 13.52739041 0.00778590 -0.17382705 -0.09254013 Ba 10.24561576 3.39216059 13.54640018 -0.04764177 0.17782633 -0.17459586 Ba 10.25029567 0.03209438 16.93015539 -0.04709860 -0.08604527 0.10982525 Ba 6.75675285 3.34720499 16.94282522 0.07361548 0.16032767 0.12784662 Ba 13.60560195 0.00386603 13.62986498 -0.11801409 -0.16873600 -0.16151662 Ba 16.97970857 3.33290740 13.59049016 0.15893476 0.17988153 -0.10101905 Ba 17.01968796 0.02066457 16.97119447 0.06429059 -0.07312035 0.07550877 Ba 13.63772869 3.40504938 16.97162988 -0.11477622 0.15844611 0.15848905 Ba 0.04507787 6.78812730 13.63010712 -0.12304284 0.01172875 -0.14168882 Ba 3.43487712 10.10904612 13.53507900 0.20348128 0.00586255 -0.10311869 Ba 3.37703667 6.74063262 17.03732896 0.17273041 0.05203149 0.07270736 Ba 0.03099250 10.24398505 16.97888925 -0.09086878 -0.05045978 0.08187858 Ba 6.88666620 6.74682968 13.59054146 -0.06523159 0.03302917 -0.20124480 Ba 10.22499379 10.21841415 13.57327031 -0.05164345 -0.04613689 -0.20318012 Ba 10.15664016 6.71051138 16.95901279 0.03143659 0.04966023 0.09171352 Ba 6.84504726 10.14041446 16.97155722 -0.02104660 -0.00555608 0.05900586 Ba 13.57597101 6.75762037 13.57265726 -0.16850836 0.04129082 -0.16580447 Ba 16.91910193 10.09015778 13.60075205 0.11288752 0.09877426 -0.18738153 Ba 17.03934035 6.90260214 16.97958416 0.06458925 -0.06211883 0.09006466 Ba 13.57527741 10.21173368 16.96837973 -0.13726817 -0.07257493 0.11813166 Ba 0.03798416 13.54251223 13.53501356 -0.13419945 -0.04508939 -0.09891831 Ba 3.44016260 16.97415236 13.52099135 0.05846074 0.14226013 -0.09275826 Ba 3.37985254 13.53832138 16.92577264 0.14260454 -0.11275529 0.13586683 Ba 0.03968811 17.02745269 17.00572793 -0.02908568 0.02506088 0.01702426 Ba 6.76549955 13.60026678 13.58973987 0.02142797 -0.26678351 -0.19338902 Ba 10.09993412 16.93782527 13.56723824 0.02743412 0.14679109 -0.11350855 Ba 10.24582791 13.51602273 16.91625734 -0.06696872 -0.05734837 0.14003664 Ba 6.73746515 16.93046932 16.96758942 0.03981315 0.08270963 0.11522134 Ba 13.62451469 13.63900091 13.61187884 -0.12750423 -0.18394345 -0.21261131 Ba 17.02069650 17.02441926 13.57587009 0.11647336 0.08090922 -0.07523093 Ba 16.99746256 13.59929164 17.03837760 0.09359385 -0.10043879 0.06911113 Ba 13.58489932 17.03631637 16.96167370 -0.11058575 0.09681160 0.09023261