500 Lattice="28.29334964973475 0.0 0.0 0.0 28.29334964973475 0.0 0.0 0.0 28.29334964973475" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.19345795679521 stress="-0.0001445321913266108 -7.276016807627545e-07 4.482520240259136e-06 -7.276016807627545e-07 -0.00014605764555556904 6.718361307999996e-06 4.482520240259136e-06 6.718361307999996e-06 -0.00014365919597738775" free_energy=-45.19345795679521 pbc="F F F" Kr 0.05357273 0.00961934 0.00746968 -0.01050874 -0.00816759 -0.00347765 Kr 2.80877414 2.80649652 0.02112094 0.01030945 0.01103468 -0.02126358 Kr 2.82190211 0.04494988 2.87067629 0.00616537 -0.03024730 -0.00717856 Kr 0.05129472 2.82958560 2.87718287 -0.02719815 0.01079493 -0.01131078 Kr 5.62943424 0.01697761 0.03619456 0.00233165 -0.01207136 -0.01589977 Kr 8.53207987 2.82700925 0.04118875 -0.02413117 0.01470008 -0.01632420 Kr 8.42293663 0.05321481 2.83282702 0.01612652 -0.01855752 0.01202300 Kr 5.60855878 2.83721189 2.77842237 0.01753266 0.01565423 0.02765465 Kr 11.26822348 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