500 Lattice="33.07637770652207 0.0 0.0 0.0 33.07637770652207 0.0 0.0 0.0 33.07637770652207" Properties=species:S:1:pos:R:3:forces:R:3 energy=-618.7545444338384 stress="-0.0002276988320112117 1.4876257623374142e-05 4.342051022544004e-06 1.4876257623374142e-05 -0.00021475014534433505 -1.0959343685369944e-05 4.342051022544004e-06 -1.0959343685369944e-05 -0.00023116038861515972" free_energy=-618.7545444338384 pbc="F F F" Ba 0.06009260 0.05034514 0.00981866 -0.12519617 -0.11691459 -0.11131117 Ba 3.27390884 3.37046084 0.00041889 0.19913423 0.13394868 -0.21357031 Ba 3.28704660 0.04331249 3.35023740 0.18961516 -0.25060821 0.12257484 Ba 0.03131729 3.32409397 3.37363947 -0.27875210 0.13840982 0.06956745 Ba 6.53792345 0.00135015 0.02371747 0.01283704 -0.16544235 -0.18478458 Ba 9.93421192 3.25343735 0.04348491 -0.06689932 0.25727791 -0.27503006 Ba 9.87450695 0.03355166 3.28428452 0.05420523 -0.26286788 0.21372188 Ba 6.66954249 3.27639725 3.29889921 -0.08653700 0.29245487 0.20946865 Ba 13.17263864 0.00777369 0.00361221 0.03924694 -0.19337366 -0.15248504 Ba 16.50718540 3.25041898 0.04110823 0.02026360 0.18359083 -0.21766480 Ba 16.55221877 0.03493380 3.30174463 -0.04815933 -0.18241403 0.19847058 Ba 13.15181214 3.30236199 3.32287509 0.07554553 0.20088811 0.26966147 Ba 19.84282506 0.02692405 0.05567858 -0.03411365 -0.21228908 -0.22001212 Ba 23.10021335 3.26763502 0.00530907 0.07712774 0.24549946 -0.24358437 Ba 23.09157489 0.03629712 3.27013255 0.02727995 -0.25405627 0.20904122 Ba 19.90095101 3.32752467 3.27046802 -0.12113567 0.20825006 0.31336994 Ba 26.40491030 0.05254694 0.06148234 -0.06383829 -0.22446645 -0.19448440 Ba 29.74309459 3.30023314 0.00303591 0.20139825 0.10971667 -0.21686791 Ba 29.80937510 0.06566651 3.36593681 0.19686908 -0.18994404 0.09948475 Ba 26.52628134 3.31856188 3.30682410 -0.25157447 0.19639525 0.18664025 Ba 0.05225729 6.65889195 0.06590782 -0.21213365 0.01384311 -0.18474734 Ba 3.27389558 9.98576648 0.00353046 0.15680556 -0.07895924 -0.24032751 Ba 3.26482057 6.66176948 3.34702996 0.33533829 -0.03031317 0.18313563 Ba 0.02904716 9.94076135 3.34432817 -0.27906238 0.03341400 0.16547708 Ba 6.55534493 6.72630743 0.03134903 0.07776870 -0.05795407 -0.15027379 Ba 9.90898350 9.97206298 0.03137650 0.06660290 -0.03018948 -0.13759475 Ba 9.89134368 6.58681758 3.34562463 0.02378484 0.08968750 0.11219423 Ba 6.59520037 9.98547583 3.30162263 0.07505180 -0.03603817 0.25132392 Ba 13.28587819 6.54546527 0.02521959 -0.07740708 0.08515364 -0.15471444 Ba 16.47316873 9.93420522 0.00864730 0.06746303 -0.00604046 -0.18916771 Ba 16.56381700 6.57509756 3.32717382 -0.05241456 0.02529403 0.18941666 Ba 13.25598692 9.91429221 3.30728146 -0.04241656 -0.01533595 0.24579074 Ba 19.86412006 6.57379343 0.03363045 -0.05910105 0.07384588 -0.18952165 Ba 23.14173239 9.86535613 0.04519255 -0.03276815 0.06620691 -0.16592992 Ba 23.17281238 6.58277514 3.33301171 -0.06651549 0.06675311 0.17460106 Ba 19.78229007 9.96685841 3.24999841 0.06294629 -0.00785803 0.26189906 Ba 26.51170532 6.68116784 0.01066994 -0.22180168 -0.09920427 -0.23932946 Ba 29.72484774 9.91368664 0.03833511 0.22592819 0.03169345 -0.18000076 Ba 29.80030112 6.58878982 3.32048087 0.23348248 0.06218009 0.18988031 Ba 26.45203354 9.86011582 3.25154965 -0.21609314 0.10835147 0.33460018 Ba 0.05301040 13.20359725 0.01948354 -0.21536583 0.03539172 -0.20909404 Ba 3.31707193 16.59591316 0.05833114 0.14447096 -0.01573031 -0.23853956 Ba 3.25658282 13.18155456 3.26673904 0.30039024 0.10274545 0.31938610 Ba 0.00186447 16.50346443 3.27576812 -0.22218701 0.05163835 0.15927184 Ba 6.53425116 13.18687810 0.02992334 0.12283340 0.09716683 -0.16594641 Ba 9.98365781 16.49790222 0.03179144 -0.08323352 -0.01178446 -0.16395333 Ba 9.99951838 13.26285873 3.36374722 -0.08998161 -0.00444700 0.22943570 Ba 6.62036906 16.58717319 3.29088619 0.07546894 -0.12912137 0.33258993 Ba 13.25075822 13.28721078 0.02735423 -0.04391038 -0.09836050 -0.21451012 Ba 16.49206827 16.48800784 0.04200588 0.09541591 0.04805037 -0.22266533 Ba 16.50350227 13.23696825 3.26012316 0.08451485 -0.02282962 0.30036650 Ba 13.26140152 16.53432560 3.24655466 -0.03785783 0.08797071 0.40376691 Ba 19.93756236 13.28252798 0.00007182 -0.08417409 -0.06115306 -0.19798291 Ba 23.21902248 16.47476890 0.05598687 -0.02494461 0.05149969 -0.22635367 Ba 23.10001211 13.27187046 3.36934027 0.05449074 -0.10430377 0.18770227 Ba 19.88388511 16.52288096 3.24907930 -0.06370475 0.00209931 0.31597261 Ba 26.48399555 13.24659403 0.03859082 -0.23448766 -0.06141414 -0.20767100 Ba 29.74017568 16.47225298 0.03900366 0.20434277 0.06906210 -0.19952538 Ba 29.73299241 13.28414151 3.26919032 0.21267966 -0.08619360 0.21460206 Ba 26.45420598 16.60179214 3.29068250 -0.23038734 -0.04068922 0.27459418 Ba 0.01698150 19.90790370 0.05919725 -0.16209147 -0.04399586 -0.19402351 Ba 3.32340172 23.20243001 0.04235351 0.19163685 -0.11996887 -0.26174243 Ba 3.35481780 19.86033959 3.32161982 0.16878398 -0.01868983 0.20973119 Ba 0.06169685 23.10284087 3.28396888 -0.27698542 -0.00705507 0.19806752 Ba 6.72514970 19.78725380 0.06563642 -0.03795020 0.04130228 -0.24086687 Ba 9.88115473 23.17584082 0.06379796 0.07842820 -0.06149283 -0.21492260 Ba 9.91966170 19.91051840 3.36557834 0.08572834 -0.11092037 0.20286595 Ba 6.68076310 23.07651088 3.30733492 -0.07438804 0.04266497 0.26880446 Ba 13.22349661 19.78425480 0.05045346 0.01123242 0.10797220 -0.17726151 Ba 16.61755823 23.18442007 0.03142388 -0.03879351 -0.10676838 -0.19259502 Ba 16.60225519 19.82095961 3.30274357 -0.04359836 0.05617163 0.28571717 Ba 13.28803382 23.19872323 3.24672451 -0.04284647 -0.12830006 0.31774226 Ba 19.88467320 19.77342195 0.01391853 -0.03484945 0.03098984 -0.22091640 Ba 23.19129686 23.17769395 0.02684979 -0.05858941 -0.03160872 -0.18565644 Ba 23.07311561 19.83700291 3.26239353 0.04126180 -0.02775683 0.22854296 Ba 19.90707289 23.18950203 3.27023607 -0.08030018 -0.04671999 0.27691640 Ba 26.48948742 19.80767284 0.06184718 -0.18852074 0.03970472 -0.26191985 Ba 29.70336526 23.20504306 0.05596462 0.18316302 -0.06590496 -0.21920715 Ba 29.73576836 19.87804858 3.31637026 0.27542574 -0.03176058 0.17282841 Ba 26.46883011 23.09905009 3.35659153 -0.26971115 0.04761762 0.13199044 Ba 0.02151334 26.50022179 0.05367257 -0.23753993 -0.14568851 -0.21469510 Ba 3.28085151 29.75358087 0.06469645 0.16439206 0.20688623 -0.24449557 Ba 3.31371119 26.42814311 3.26011270 0.23446114 -0.13337756 0.30863532 Ba 0.00289365 29.83147466 3.25740754 -0.17824411 0.17486011 0.19541482 Ba 6.61458458 26.40019968 0.06527554 0.04382454 -0.05069668 -0.23188137 Ba 9.95530986 29.78066766 0.01774039 -0.01200547 0.13681901 -0.12730843 Ba 9.86833200 26.48666901 3.34020658 0.03967911 -0.18940417 0.23640799 Ba 6.56752526 29.82609011 3.32514952 0.08844273 0.16441353 0.15999242 Ba 13.20816370 26.42165423 0.05417842 0.02012505 -0.09701027 -0.23511434 Ba 16.52982669 29.79546596 0.05810647 -0.05624733 0.16440532 -0.19140462 Ba 16.51435863 26.43665908 3.35663119 0.03808735 -0.20717722 0.21503099 Ba 13.29500761 29.74352670 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26.40834532 -0.03880861 -0.06661248 -0.08228410 Ba 16.53931492 13.18894236 29.74657425 -0.04388171 0.03502486 0.13458515 Ba 13.20946515 16.60942016 29.77034603 0.05619119 -0.06968155 0.11868247 Ba 19.78463989 13.19489039 26.41739744 0.13182876 0.05147890 -0.11530299 Ba 23.19803844 16.57301010 26.50678408 -0.15179339 -0.13531917 -0.28750856 Ba 23.16736608 13.19829618 29.81988348 -0.10369335 0.03140422 0.10938148 Ba 19.84642046 16.51449053 29.79645910 -0.02054057 -0.02120977 0.11949164 Ba 26.50323570 13.18366928 26.52385871 -0.28120897 0.05279184 -0.33472988 Ba 29.79041275 16.43632549 26.50213857 0.18876108 0.08746992 -0.17945759 Ba 29.79488314 13.20499736 29.82047086 0.13903677 -0.00003936 0.18061063 Ba 26.40170227 16.54779328 29.75744514 -0.07700836 -0.07468601 0.24937825 Ba 0.04365031 19.76044193 26.43088639 -0.24684776 0.10866892 -0.07556476 Ba 3.33087416 23.09773393 26.45017688 0.11063907 0.03567538 -0.21142601 Ba 3.36958645 19.88592983 29.78831354 0.12458699 -0.06665820 0.20992366 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