500 Lattice="33.0944011514022 0.0 0.0 0.0 33.0944011514022 0.0 0.0 0.0 33.0944011514022" Properties=species:S:1:pos:R:3:forces:R:3 energy=-614.2151706164369 stress="-2.8316342816659255 1.3398729909101839 -0.48440264437549985 1.3398729909101839 -2.993270597094977 -0.9686269026356626 -0.48440264437549985 -0.9686269026356626 -2.694718745189279" pbc="F F F" Ba 0.01997539 -0.05023476 0.01074971 -0.09662786 -0.07985807 -0.10228200 Ba 3.31943163 3.34483040 0.04295608 0.08731088 0.11039376 -0.24910708 Ba 3.36051520 -0.02265827 3.25252584 0.11979231 -0.18964674 0.25744513 Ba -0.02851650 3.26457122 3.36944421 -0.19476971 0.13792753 0.09566385 Ba 6.57281150 0.04027788 0.03410936 0.07812577 -0.17224977 -0.20862266 Ba 9.97687762 3.28980273 0.02053566 -0.07610886 0.19643032 -0.27063132 Ba 9.87657794 0.04766580 3.36366442 0.05873311 -0.25012273 0.13141894 Ba 6.68222676 3.36600163 3.26103396 -0.06620985 0.11717232 0.24047980 Ba 13.14235499 0.03332884 0.01119204 0.07527357 -0.21438952 -0.13544572 Ba 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