108 Lattice="22.99823578609636 0.0 0.0 0.0 22.99823578609636 0.0 0.0 0.0 22.99823578609636" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.33566859790132 stress="-0.08512505075424259 0.00434286452941135 -0.060065119995071026 0.00434286452941135 -0.09800481367615532 -0.06637943757597142 -0.060065119995071026 -0.06637943757597142 -0.043947616528949185" pbc="F F F" K 0.06637702 -0.00891838 -0.03534035 -0.03333128 -0.02366335 -0.02639885 K 3.75787767 3.88182547 0.01526342 0.07586929 0.05473064 -0.05372534 K 3.76402113 -0.03137300 3.80283067 0.06506130 -0.05640299 0.06178476 K 0.00810423 3.86457023 3.88301088 -0.05985536 0.04029818 0.05304612 K 7.59320060 0.00845410 0.00306267 0.01965975 -0.02845146 -0.03009531 K 11.51228757 3.85967643 0.01584553 -0.02449231 0.03454085 -0.04390725 K 11.55650095 -0.05060261 3.89897733 -0.03396885 -0.03380293 0.04759497 K 7.65128311 3.79206944 3.87159533 0.02037926 0.07773592 0.06338261 K 15.39935375 -0.02760308 0.05153534 -0.04938296 -0.04509048 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