500 Lattice="28.293348435862935 0.0 0.0 0.0 28.293348435862935 0.0 0.0 0.0 28.293348435862935" Properties=species:S:1:pos:R:3:Z:I:1:forces:R:3 energy=-45.25373458497944 pbc="F F F" Kr 0.02654941 0.03509509 -0.02470887 36 -0.01113944 -0.01368980 -0.00436400 Kr 2.78573958 2.78667779 0.02506621 36 0.01404112 0.01998559 -0.01302624 Kr 2.78076047 -0.01378122 2.90380060 36 0.02317599 -0.01116073 -0.00491289 Kr -0.02542210 2.79376118 2.84508351 36 -0.01421307 0.01462564 0.00973158 Kr 5.60536658 0.05633047 -0.03868488 36 0.00525991 -0.01275530 -0.00703485 Kr 8.52283049 2.88214663 -0.00383068 36 -0.00003605 -0.01594127 -0.00365765 Kr 8.43258063 -0.04630304 2.79326463 36 0.01465825 -0.00178735 0.00774618 Kr 5.68825418 2.80686039 2.78924423 36 -0.00766242 0.01476148 0.03051573 Kr 11.35537946 -0.00351922 0.01739246 36 -0.01306395 -0.00740782 -0.00686748 Kr 14.12104110 2.79225941 -0.05133148 36 0.00308527 0.01880437 -0.00483066 Kr 14.11451070 0.00806625 2.84363589 36 0.01209108 -0.01362932 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