500 Lattice="28.764441714893742 0.0 0.0 0.0 28.764441714893742 0.0 0.0 0.0 28.764441714893742" Properties=species:S:1:pos:R:3:forces:R:3 energy=-659.9051811226219 stress="-0.00042079131373176 -3.159018654931849e-05 -6.722886842674942e-06 -3.159018654931849e-05 -0.0004180992889198903 -4.105060639577884e-06 -6.722886842674942e-06 -4.105060639577884e-06 -0.00041145979790564464" free_energy=-659.9051811226219 pbc="F F F" Ca 0.03227052 0.00559032 0.04557699 -0.11664123 -0.14691354 -0.13432105 Ca 2.91478127 2.84740531 0.01424899 0.10968510 0.17342796 -0.27675038 Ca 2.92664352 0.01413282 2.91591602 0.07614084 -0.30544147 0.11741983 Ca 0.00811678 2.84162159 2.87948757 -0.27451306 0.23915659 0.18434159 Ca 5.76920046 0.01753957 0.01176075 0.03376185 -0.20400449 -0.21213812 Ca 8.63943508 2.92272278 0.05130166 -0.01094412 0.08408938 -0.28782453 Ca 8.59555352 0.03025405 2.89083785 0.09460811 -0.25202968 0.17766333 Ca 5.77224547 2.85121725 2.89055747 0.03721031 0.36400258 0.24405100 Ca 11.55083233 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