108 Lattice="8.528928451261335 0.0 0.0 0.0 8.528928451261335 0.0 0.0 0.0 8.528928451261335" Properties=species:S:1:pos:R:3:forces:R:3 energy=35100.26473489296 stress="-229.11001896784305 -0.7530636575556158 -1.8490875000264575 -0.7530636575556158 -229.8057364496649 -1.9926693200532037 -1.8490875000264575 -1.9926693200532037 -230.29486885781927" free_energy=35100.26473489296 pbc="F F F" Kr 0.00430707 0.04026837 0.03183687 -652.90319862 -700.11850120 -685.57656680 Kr 1.48049643 1.39143611 0.05122715 -490.98064083 516.66520928 -1641.11367924 Kr 1.42321407 0.03825713 1.44790672 70.07655235 -1686.93736400 -231.44341637 Kr 0.02405487 1.48905635 1.37273258 -1392.81076068 -289.93484468 41.20543752 Kr 2.79445143 0.01434327 0.04918727 288.78772864 -1430.72670593 -1276.89592941 Kr 4.25332405 1.39978426 0.02581519 292.43191958 30.86445649 -1766.86385859 Kr 4.23131849 0.00716842 1.40260098 237.64814111 -1573.17276081 8.71179530 Kr 2.88128004 1.41350023 1.38190962 -446.06806325 268.07131897 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