500 Lattice="13.551871545396917 0.0 0.0 0.0 13.551871545396917 0.0 0.0 0.0 13.551871545396917" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1363.8849865693928 stress="-0.07290354635468463 -0.0010175283906754613 -0.0026771873905807016 -0.0010175283906754613 -0.06607266530746339 -0.0005806958173236079 -0.0026771873905807016 -0.0005806958173236079 -0.07057056731527458" free_energy=-1363.8849865693928 pbc="F F F" C 0.00960799 0.01308850 0.00022942 4.53358217 5.19592124 4.85175729 C 1.37496771 1.36470278 0.00533509 -1.88544553 -1.22202959 -5.73767997 C 1.38042939 0.02633352 1.37729185 -0.83463745 -4.99356623 0.00705292 C 0.01934037 1.36564112 1.34139813 -4.84464977 -1.06779510 -0.94568572 C 2.69212044 0.01682862 0.02453464 -0.15797232 1.27015589 1.08393356 C 4.03933813 1.34157672 0.02565684 0.47312163 0.50755151 -4.41464754 C 4.08686730 0.02539894 1.35041042 1.15210394 -3.95740898 2.04026503 C 2.72650269 1.33873068 1.34263969 0.55200478 1.91381814 3.84975415 C 5.44287323 0.01553292 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