864 Lattice="39.72621230243925 0.0 0.0 0.0 39.72621230243925 0.0 0.0 0.0 39.72621230243925" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1063.5566526788186 stress="-4.928841973820161 -0.18796177874331566 -0.1757215594515813 -0.18796177874331566 -5.151187782129398 -1.2389799538159423 -0.1757215594515813 -1.2389799538159423 -5.0069459470391475" pbc="F F F" Ba -0.05632253 0.06077778 0.02804364 -0.10554081 -0.11748814 -0.11023270 Ba 3.28070709 3.33745017 0.03192194 0.19978163 0.08757704 -0.30285091 Ba 3.25751391 0.06590811 3.37622757 0.21191568 -0.32072511 0.04417200 Ba 0.05759073 3.34201922 3.31855499 -0.33234989 0.15988065 0.15951766 Ba 6.69384673 -0.05925024 0.03293868 -0.03957267 -0.10944828 -0.14205698 Ba 10.00186471 3.34868133 -0.06237441 -0.06931981 0.06480977 -0.18013890 Ba 9.89552334 0.01138901 3.35435591 0.02793270 -0.17448401 0.10447441 Ba 6.60939331 3.36009426 3.27199835 0.07815262 0.15105167 0.19268648 Ba 13.20469044 -0.02317223 -0.03446634 0.00942557 -0.17570593 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