500 Lattice="28.735716008235748 0.0 0.0 0.0 28.735716008235748 0.0 0.0 0.0 28.735716008235748" Properties=species:S:1:pos:R:3:forces:R:3 energy=-665.6425860021093 stress="-0.0003595194953847414 -3.354505256130971e-05 2.51263678294868e-05 -3.354505256130971e-05 -0.0003876511780313181 5.580491222194458e-05 2.51263678294868e-05 5.580491222194458e-05 -0.000399613576974631" free_energy=-665.6425860021093 pbc="F F F" Ca 0.00261818 0.03238701 0.00604947 -0.15841033 -0.15620918 -0.16494514 Ca 2.87578486 2.85757478 0.02773329 0.19937975 0.24284383 -0.33893801 Ca 2.85243018 0.05294896 2.82867473 0.17652700 -0.33077618 0.26593579 Ca 0.00311547 2.88361821 2.82866930 -0.28782819 0.16376230 0.31411725 Ca 5.73204647 0.03308367 0.03505607 0.06938458 -0.24399549 -0.18483102 Ca 8.58707234 2.84866992 0.03710247 0.02608948 0.23204232 -0.26214543 Ca 8.71167239 0.02430652 2.91299490 -0.13450913 -0.26852576 0.16087326 Ca 5.75418548 2.87373040 2.88093191 0.03537575 0.25330607 0.26650008 Ca 11.53854935 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