108 Lattice="17.607154472202332 0.0 0.0 0.0 17.607154472202332 0.0 0.0 0.0 17.607154472202332" Properties=species:S:1:pos:R:3:forces:R:3 energy=-113.2379598074683 stress="-0.000586491767812391 -5.895905511633874e-05 -2.014933320561877e-05 -5.895905511633874e-05 -0.000553734059250464 -2.347260418670908e-05 -2.014933320561877e-05 -2.347260418670908e-05 -0.0005937198351376736" free_energy=-113.2379598074683 pbc="F F F" Ca 0.03232061 0.05149793 0.01217302 -0.09264054 -0.11054249 -0.10418643 Ca 2.97850462 2.88955767 0.04635186 0.07617769 0.29991863 -0.24059697 Ca 2.92513949 0.05185109 2.94929660 0.14536115 -0.26394072 0.20203965 Ca 0.04640449 2.89909062 2.92343071 -0.18857524 0.27072385 0.19831971 Ca 5.81786047 0.05428869 0.05483784 0.07973917 -0.21730739 -0.16803993 Ca 8.76010844 2.94471664 0.04017615 0.03029988 0.16694337 -0.16357402 Ca 8.84215439 0.03945178 2.90041877 -0.05550580 -0.16533664 0.20238322 Ca 5.82706588 2.88566868 2.90958365 0.08447568 0.35319731 0.36365180 Ca 11.73674141 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