864 Lattice="39.726210858012436 0.0 0.0 0.0 39.726210858012436 0.0 0.0 0.0 39.726210858012436" Properties=species:S:1:pos:R:3:Z:I:1:forces:R:3 energy=-1063.974030251622 pbc="F F F" Ba 0.00632589 0.02437572 -0.01448712 56 -0.10809970 -0.10981635 -0.11235146 Ba 3.30589320 3.34452186 -0.03592465 56 0.14360717 0.08908162 -0.24724906 Ba 3.30824112 -0.01771276 3.29814863 56 0.11917141 -0.22285569 0.16466085 Ba 0.03382170 3.33183804 3.28505732 56 -0.25157419 0.09886858 0.14809465 Ba 6.59465214 -0.00104349 0.01339193 56 0.03352039 -0.17646042 -0.18748344 Ba 9.92680580 3.33702733 0.03845875 56 0.07036161 0.15350934 -0.23071254 Ba 9.98590159 0.01170622 3.28013626 56 -0.01544974 -0.20517908 0.16473602 Ba 6.66117858 3.26766495 3.24895024 56 -0.04747273 0.22987595 0.26183453 Ba 13.23538213 0.01697058 0.04934170 56 0.02155493 -0.13542913 -0.19277576 Ba 16.62314767 3.29845399 0.03920246 56 -0.06518340 0.17573017 -0.24422701 Ba 16.48243806 0.06122086 3.35011457 56 0.07699170 -0.26537722 0.08619006 Ba 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