256 Lattice="26.729542576179085 0.0 0.0 0.0 26.729542576179085 0.0 0.0 0.0 26.729542576179085" Properties=species:S:1:pos:R:3:forces:R:3 energy=-289.468223208999 stress="-1.4869798369591938 -0.18989006843136047 0.6686058578291796 -0.18989006843136047 -1.4123334168972974 0.16146418652708405 0.6686058578291796 0.16146418652708405 -1.350931182973607" pbc="F F F" Ba 0.05332283 -0.03833248 0.01540147 -0.09014991 -0.09261829 -0.11831466 Ba 3.33849910 3.40563274 -0.03138776 0.17033381 0.06813318 -0.19320643 Ba 3.28045724 0.06043858 3.35181426 0.23208172 -0.25128915 0.07736121 Ba -0.02267750 3.29999129 3.29935316 -0.22445614 0.19445291 0.16874076 Ba 6.74218134 0.00078374 -0.05445277 -0.06491001 -0.12134381 -0.12766001 Ba 10.06968892 3.28470791 -0.00464966 -0.06589176 0.24236016 -0.15543801 Ba 9.93560840 -0.02010869 3.32385996 0.04009280 -0.18677120 0.18552875 Ba 6.65065930 3.28310789 3.33689071 0.05578054 0.27821388 0.16303890 Ba 13.32723068 0.02890845 -0.00408437 0.02145857 -0.17786453 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