500 Lattice="28.86954669801988 0.0 0.0 0.0 28.86954669801988 0.0 0.0 0.0 28.86954669801988" Properties=species:S:1:pos:R:3:forces:R:3 energy=-626.5281994274455 stress="-0.0003997689406332943 -1.7803044723352133e-05 -1.262530519717743e-05 -1.7803044723352133e-05 -0.0004168582237040648 -1.705471113435435e-05 -1.262530519717743e-05 -1.705471113435435e-05 -0.0004041141650275607" free_energy=-626.5281994274455 pbc="F F F" Ca 0.03202880 0.03944166 0.02540272 -0.11181097 -0.13307411 -0.10625425 Ca 2.85534946 2.93388201 0.00118270 0.24694003 0.13211282 -0.24720067 Ca 2.91377874 0.05244288 2.94234446 0.07244247 -0.29148871 0.08138775 Ca 0.01801742 2.91545671 2.89879119 -0.27171030 0.13629650 0.19297118 Ca 5.79736662 0.04572121 0.03051363 -0.05462847 -0.21868214 -0.19372389 Ca 8.60719723 2.87920824 0.03499011 0.12880378 0.24607459 -0.23347214 Ca 8.64184988 0.05056113 2.92990462 0.01951757 -0.31555808 0.07820110 Ca 5.75890009 2.87972594 2.88666181 0.00792922 0.34268260 0.21344591 Ca 11.60275434 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