864 Lattice="39.420164392602175 0.0 0.0 0.0 39.420164392602175 0.0 0.0 0.0 39.420164392602175" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1137.3059906528752 stress="-5.1221699723470735 -0.8028070032235979 0.7403051061447563 -0.8028070032235979 -4.396400353768513 -0.27753887943202926 0.7403051061447563 -0.27753887943202926 -4.914362605892158" pbc="F F F" Ba 0.06477448 -0.00563144 -0.00487750 -0.13290098 -0.11612990 -0.09863103 Ba 3.28252558 3.26677275 0.01789884 0.09827750 0.17468576 -0.32719654 Ba 3.29419371 0.03155656 3.33773444 0.13162923 -0.33702345 0.11236375 Ba 0.04578643 3.33444340 3.33441403 -0.33541317 0.06044120 0.10952078 Ba 6.53730206 0.04805387 -0.03651954 0.06256203 -0.18390403 -0.16965166 Ba 9.89963847 3.32992207 -0.00125307 -0.01648964 0.03021974 -0.19429482 Ba 9.80568257 -0.06357192 3.33393021 0.00655721 -0.15699337 0.06793399 Ba 6.50877166 3.27408927 3.29096686 0.18324883 0.19872252 0.24413110 Ba 13.12332516 -0.06039512 0.05257723 -0.00789225 -0.14703589 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32.82717141 -0.03045638 -0.25560542 -0.21096707 Ba 9.91878829 36.19965549 32.87555610 -0.05319386 0.24145027 -0.20838869 Ba 9.90915149 32.90693686 36.07956860 -0.07083567 -0.21371108 0.29344359 Ba 6.58259382 36.11173778 36.18446528 0.00891541 0.17197893 0.17610635 Ba 13.14927444 32.84154377 32.91488329 0.04291349 -0.22093660 -0.33049930 Ba 16.40285423 36.20012598 32.87469185 0.02696052 0.19340714 -0.20441064 Ba 16.45665650 32.81489209 36.12028685 0.02589079 -0.13520724 0.24436023 Ba 13.17362641 36.07565191 36.10446595 0.02525676 0.23448936 0.25277485 Ba 19.71401513 32.90284286 32.91322305 -0.03677220 -0.18035060 -0.29804735 Ba 23.04551129 36.11075917 32.91300120 -0.05231188 0.25099833 -0.23426204 Ba 23.01295973 32.78787546 36.12168443 -0.04004671 -0.06541788 0.30195726 Ba 19.69970234 36.16393224 36.12087525 0.01838429 0.17473313 0.20510554 Ba 26.24526007 32.87260840 32.89535356 0.07342553 -0.26782287 -0.29995511 Ba 29.57413949 36.07068693 32.79284153 -0.06283194 0.28166926 -0.08447041 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