108 Lattice="12.179921798439137 0.0 0.0 0.0 12.179921798439137 0.0 0.0 0.0 12.179921798439137" Properties=species:S:1:pos:R:3:forces:R:3 energy=-598.1254257331466 stress="-0.01277467482049703 0.00019330603141152656 0.0003097954090497808 0.00019330603141152656 -0.013277432243164971 0.0013686134038746515 0.0003097954090497808 0.0013686134038746515 -0.013935669330642374" free_energy=-598.1254257331466 pbc="F F F" W 0.02877002 0.02278248 0.02810668 -0.88158034 -0.67119110 -0.69987039 W 2.03705395 2.00224882 0.01287492 0.42294988 1.76324388 -2.06547937 W 2.02639234 0.03846412 2.01177333 0.80863989 -1.91538659 2.05179354 W 0.01565292 2.04591169 2.04120566 -1.65423576 0.73327081 1.36319688 W 4.01940548 0.00353623 0.01976424 0.64716011 -1.04158312 -1.52098449 W 6.09400726 2.06844934 0.03185004 -0.18563257 0.08223649 -1.20434007 W 6.02652044 0.01132671 2.01377652 0.49392975 -0.74502867 1.71295652 W 4.02782093 2.00122501 1.98973142 0.62873193 2.12873414 3.34851266 W 8.09305285 0.01878616 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