32 Lattice="88.64834403991699 0.0 0.0 0.0 88.64834403991699 0.0 0.0 0.0 88.64834403991699" Properties=species:S:1:pos:R:3:forces:R:3 energy=-17.413159086487436 stress="-3.9368636225221364e-05 5.060636889972806e-07 -1.3329431707936952e-06 5.060636889972806e-07 -3.879909477936683e-05 -1.418952373622459e-06 -1.3329431707936952e-06 -1.418952373622459e-06 -4.049172353262627e-05" free_energy=-17.413159086487436 pbc="F F F" Ba 44.20367627 44.41680102 44.41621298 -0.20253593 -0.28062354 -0.31446393 Ba 47.69292888 47.33304639 44.18945132 -0.11665523 0.46444762 -0.31092219 Ba 47.31376427 44.18675349 47.62885391 0.28964605 -0.35261557 0.16521416 Ba 44.13927853 47.50584168 47.34713807 -0.36474885 0.17548606 0.21051475 Ba 50.32293872 44.28996218 44.49300028 0.23990956 -0.54362133 -0.27445210 Ba 53.87640996 47.24740050 44.21209045 0.23871282 0.18283719 -0.33695282 Ba 53.64556404 44.50981438 47.64505411 0.36346364 -0.77586038 -0.27007620 Ba 50.80922001 47.65336698 47.58235468 -0.64282170 -0.13720346 0.12460220 Ba 44.54883373 50.80308187 44.20252601 -0.42976657 -0.35794103 -0.58635778 Ba 47.58668334 53.81560163 44.45167395 0.03624447 0.55514954 -0.69562332 Ba 47.31858457 50.62098542 47.42228562 0.42406687 -0.57656582 0.18142934 Ba 44.28908316 53.72908956 47.29886433 -0.45935274 0.61515474 0.21852019 Ba 50.81601842 50.80532591 44.56701261 -0.31851874 -0.42656640 -0.89997449 Ba 53.91767021 53.84932206 44.44837777 0.21987101 0.35166427 -0.19294822 Ba 53.63963576 50.74460738 47.46188428 0.88411084 -0.20547995 0.22707946 Ba 50.24600074 53.67352220 47.50153096 0.35924266 0.80827403 0.36967961 Ba 44.20082790 44.30390153 50.70894598 -0.53174949 -0.36074060 -0.22536713 Ba 47.43806299 47.30557479 50.65162516 0.23169824 0.48670746 -0.26384594 Ba 47.35790780 44.19201118 53.66944336 0.13497248 -0.54346743 0.45438952 Ba 44.25739197 47.27682220 53.89782477 -0.30471890 0.39710811 0.29825270 Ba 50.88302962 44.26901640 51.01459448 -0.38991571 -0.45496007 -0.35868404 Ba 54.03869779 47.26178858 50.47706938 0.46194189 0.65302481 0.32577507 Ba 53.97525652 44.49324471 53.89173664 0.28232975 -0.12601775 0.38878682 Ba 50.29683305 47.44692976 54.00632964 0.13591920 0.31625167 0.36158775 Ba 44.51726823 50.80778266 50.40847730 -0.67788686 -0.43909583 0.23364507 Ba 47.55148358 53.75958700 50.76445214 0.02092968 0.72591514 -0.29923421 Ba 47.30868806 50.89184824 53.87395888 0.23823784 -0.79701358 0.46016692 Ba 44.43552918 53.67806673 53.88082913 -0.55031331 0.46272010 0.25528706 Ba 50.69663387 50.70180909 50.58587216 -0.38363796 -0.47864124 0.03527552 Ba 53.93605567 53.74287583 50.60248858 0.25763522 0.53886751 -0.16671013 Ba 53.65445060 50.74821223 53.62833897 0.47150915 -0.45468556 0.45761864 Ba 50.51897530 53.60678084 53.89397228 0.08218061 0.57749129 0.42778772