864 Lattice="39.72621624329663 0.0 0.0 0.0 39.72621624329663 0.0 0.0 0.0 39.72621624329663" Properties=species:S:1:pos:R:3:Z:I:1:forces:R:3 energy=-1063.5566541753444 pbc="F F F" Ba -0.05632253 0.06077779 0.02804364 56 -0.10554059 -0.11748791 -0.11023248 Ba 3.28070742 3.33745050 0.03192194 56 0.19978154 0.08757702 -0.30285042 Ba 3.25751424 0.06590812 3.37622790 56 0.21191558 -0.32072461 0.04417200 Ba 0.05759073 3.34201955 3.31855532 56 -0.33234939 0.15988058 0.15951759 Ba 6.69384739 -0.05925025 0.03293868 56 -0.03957264 -0.10944798 -0.14205667 Ba 10.00186570 3.34868167 -0.06237442 56 -0.06931976 0.06480976 -0.18013849 Ba 9.89552433 0.01138901 3.35435624 56 0.02793268 -0.17448361 0.10447437 Ba 6.60939397 3.36009460 3.27199867 56 0.07815257 0.15105161 0.19268641 Ba 13.20469175 -0.02317223 -0.03446635 56 0.00942556 -0.17570559 -0.14126387 Ba 16.53593292 3.31833801 -0.02099717 56 0.04885913 0.13799289 -0.21827604 Ba 16.50404012 0.05887373 3.35766202 56 0.03929729 -0.27587622 0.06386368 Ba 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