500 Lattice="28.764437528532305 0.0 0.0 0.0 28.764437528532305 0.0 0.0 0.0 28.764437528532305" Properties=species:S:1:pos:R:3:forces:R:3 energy=-659.9259694557171 stress="-0.00045200432810966123 5.223261916269736e-06 2.5529618359328455e-05 5.223261916269736e-06 -0.00043541912690234056 -2.295253865589655e-05 2.5529618359328455e-05 -2.295253865589655e-05 -0.00045623181746376733" free_energy=-659.9259694557171 pbc="F F F" Ca 0.03641874 0.00972801 0.04673639 -0.12606407 -0.12978869 -0.16689411 Ca 2.91349531 2.92738286 0.01869195 0.20849876 0.11064073 -0.29982179 Ca 2.88267825 0.00884963 2.87551630 0.18762009 -0.30652515 0.13895090 Ca 0.05570497 2.83068340 2.88486342 -0.33526181 0.22863845 0.16475719 Ca 5.77822831 0.02150880 0.01810898 0.00817459 -0.20761430 -0.19286020 Ca 8.61967167 2.91072734 0.00855760 0.05972069 0.15139216 -0.26300612 Ca 8.72451792 0.02008132 2.84477266 -0.06265186 -0.26136463 0.25137150 Ca 5.80332916 2.83895320 2.86270275 -0.04436281 0.29706336 0.24174360 Ca 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