500 Lattice="28.735721510820515 0.0 0.0 0.0 28.735721510820515 0.0 0.0 0.0 28.735721510820515" Properties=species:S:1:pos:R:3:forces:R:3 energy=-665.493267590804 stress="-0.0004308423528591586 -4.346347465044376e-05 -2.9756303633244728e-05 -4.346347465044376e-05 -0.0004020390212910636 1.4685082756380896e-05 -2.9756303633244728e-05 1.4685082756380896e-05 -0.00041203199376238096" free_energy=-665.493267590804 pbc="F F F" Ca 0.04609522 0.01381232 0.02293863 -0.13688027 -0.13415501 -0.09895009 Ca 2.81700259 2.90201233 0.02539222 0.23720553 0.11619812 -0.31523052 Ca 2.90708292 0.04690726 2.90784681 0.09643569 -0.31411959 0.12254843 Ca 0.01171418 2.93015577 2.90355937 -0.27893617 0.12085338 0.18161271 Ca 5.70603860 0.00505397 0.00562164 0.05852520 -0.13371652 -0.18800437 Ca 8.67682086 2.90319056 0.05638951 -0.22207129 0.15008159 -0.33389262 Ca 8.64784315 0.04240114 2.83972175 -0.05586692 -0.25007281 0.24736638 Ca 5.69026676 2.88645287 2.87566732 0.16694643 0.25226919 0.19227990 Ca 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