108 Lattice="17.60161242983984 0.0 0.0 0.0 17.60161242983984 0.0 0.0 0.0 17.60161242983984" Properties=species:S:1:pos:R:3:forces:R:3 energy=-113.9136247369546 stress="-0.0005409438574953861 5.713623624877159e-05 0.00013717913761396506 5.713623624877159e-05 -0.0005102506351674977 6.126882164678456e-06 0.00013717913761396506 6.126882164678456e-06 -0.0005429743226058499" pbc="F F F" Ca 0.00959585 0.01110013 0.02857386 -0.11344180 -0.08492048 -0.10440226 Ca 2.88979450 2.94104326 0.03843392 0.24882619 0.17312701 -0.22169297 Ca 2.89667674 0.02906917 2.88186682 0.24419147 -0.21813941 0.26104326 Ca 0.04789639 2.92167241 2.95134747 -0.28125162 0.16137823 0.13471184 Ca 5.81876214 0.02633236 0.03242109 0.06175664 -0.10628857 -0.11484613 Ca 8.84117470 2.89795302 0.03669696 -0.08152157 0.27111759 -0.16454677 Ca 8.85054458 0.05798792 2.94143344 -0.06089849 -0.17237634 0.19755520 Ca 5.92037868 2.93381163 2.94292367 -0.06314582 0.23494618 0.18654479 Ca 11.71295771 0.05089095 0.02580323 -0.04880054 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