500 Lattice="33.29326627040997 0.0 0.0 0.0 33.29326627040997 0.0 0.0 0.0 33.29326627040997" Properties=species:S:1:pos:R:3:forces:R:3 energy=-582.1605495236928 stress="-1.460213328919151 0.5155400818862361 -0.06596927703998468 0.5155400818862361 -1.7789833474068928 0.1635820900536089 -0.06596927703998468 0.1635820900536089 -1.7605319282969067" pbc="F F F" Ba -0.00373317 -0.02879938 -0.03670396 -0.08947413 -0.08319208 -0.07586685 Ba 3.31908260 3.28765098 -0.03387012 0.10524031 0.12423136 -0.16289571 Ba 3.26897351 -0.05667035 3.38631600 0.13323347 -0.21935207 0.05480633 Ba -0.02338324 3.31369282 3.36036492 -0.18331793 0.12173524 0.09235387 Ba 6.60472928 -0.06619038 0.01886138 0.06331742 -0.10069803 -0.08627055 Ba 10.05147756 3.32046624 -0.01613634 -0.08150054 0.11312575 -0.12765153 Ba 10.04975592 -0.04666894 3.39125794 -0.07405500 -0.11079186 0.07933032 Ba 6.61152304 3.34495422 3.36924883 0.11117316 0.11989949 0.07177378 Ba 13.30877847 -0.02239018 -0.01016660 0.01264244 -0.13440481 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