1372 Lattice="46.159355394902065 0.0 0.0 0.0 46.159355394902065 0.0 0.0 0.0 46.159355394902065" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1757.2039346986357 stress="-9.271436282747889 -1.7646038633614802 0.19654711128365498 -1.7646038633614802 -8.754246071919397 -0.06222102347430791 0.19654711128365498 -0.06222102347430791 -8.394711474496717" pbc="F F F" Ba -0.04056884 0.03757390 -0.02524001 -0.12040386 -0.11995122 -0.09548542 Ba 3.28648826 3.23795648 0.04553052 0.17057729 0.16711214 -0.25672077 Ba 3.32686825 0.00510505 3.28647264 0.12252142 -0.26453005 0.13201430 Ba 0.00177852 3.34441227 3.30878714 -0.25137451 0.11936261 0.16376361 Ba 6.66363452 0.01012759 -0.05649473 -0.02929649 -0.20084614 -0.15756007 Ba 9.84175106 3.25472938 -0.04579827 0.08129442 0.22163101 -0.18143035 Ba 9.87916095 -0.02759927 3.34235362 0.05247255 -0.22917197 0.09279575 Ba 6.67951916 3.26330692 3.33953771 -0.07368960 0.27896289 0.20773824 Ba 13.16532685 0.03235321 -0.02565540 -0.00780289 -0.20315409 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