864 Lattice="39.42016206160211 0.0 0.0 0.0 39.42016206160211 0.0 0.0 0.0 39.42016206160211" Properties=species:S:1:pos:R:3:Z:I:1:forces:R:3 energy=-1137.1340708723742 pbc="F F F" Ba -0.00367303 -0.04203166 0.03414773 56 -0.12248832 -0.14989413 -0.14322886 Ba 3.23249590 3.29309763 -0.06274581 56 0.23018357 0.14039539 -0.24417223 Ba 3.25659599 0.00254966 3.33398880 56 0.21672070 -0.28100540 0.09634034 Ba 0.04726825 3.22551948 3.23098011 56 -0.32960911 0.18071078 0.22902440 Ba 6.54469186 0.04264381 -0.00233276 56 0.00011980 -0.18707222 -0.18042617 Ba 9.85353225 3.29116503 0.05800719 56 0.01910897 0.13388869 -0.27554789 Ba 9.88666397 -0.00581017 3.22608525 56 -0.02126455 -0.26878335 0.25387630 Ba 6.62246077 3.22031281 3.34181413 56 -0.09248150 0.28195595 0.14845300 Ba 13.15729258 -0.03795517 0.03103114 56 -0.00756265 -0.18067995 -0.22439530 Ba 16.40692116 3.26483526 0.06274159 56 0.03102501 0.20283388 -0.28777287 Ba 16.46848070 -0.01763454 3.22191892 56 -0.03292695 -0.24412014 0.28870668 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0.01886891 0.00020970 -0.13155087 Ba 9.87724669 19.66533608 3.32904172 56 -0.05014638 0.01669914 0.13829094 Ba 6.57509526 23.00877296 3.32346975 56 0.04381420 -0.05243938 0.24958954 Ba 13.15924033 19.76724214 -0.00919468 56 -0.08381127 -0.05490526 -0.17475334 Ba 16.37855191 22.96982697 -0.05933414 56 0.09911609 0.00301365 -0.13557220 Ba 16.39787703 19.69283186 3.26133932 56 0.05609310 0.03714017 0.26602586 Ba 13.16547514 22.94728436 3.34772927 56 -0.07505646 0.04956106 0.12431226 Ba 19.69951598 19.65227076 0.01200601 56 -0.03175045 0.09552499 -0.19703070 Ba 22.94790233 23.04024318 0.05878306 56 0.06340470 -0.05401742 -0.19817939 Ba 22.94565526 19.65703684 3.29254128 56 0.09803492 0.09983923 0.17918589 Ba 19.74098614 23.05049375 3.24663137 56 -0.10817910 -0.04203879 0.30046151 Ba 26.30235465 19.77734708 -0.01368487 56 -0.08567974 -0.04448033 -0.15192974 Ba 29.57369573 22.97089982 -0.00905983 56 -0.02433682 0.05665662 -0.17538559 Ba 29.52321883 19.63689448 3.26878919 56 -0.05983875 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