500 Lattice="36.67484320662662 0.0 0.0 0.0 36.67484320662662 0.0 0.0 0.0 36.67484320662662" Properties=species:S:1:pos:R:3:forces:R:3 energy=-271.11319964396006 stress="-5.908633016464651e-05 8.206900618726329e-07 6.375752587769605e-07 8.206900618726329e-07 -6.054428011835278e-05 2.909315266504067e-06 6.375752587769605e-07 2.909315266504067e-06 -6.005425228153778e-05" free_energy=-271.11319964396006 pbc="F F F" K 0.00440607 0.05379073 0.03402622 -0.05286958 -0.06197523 -0.06325803 K 3.65660537 3.71497334 0.02396989 0.06855815 0.03958934 -0.11882776 K 3.63639650 0.06316417 3.72733122 0.09046935 -0.12759285 0.02512366 K 0.01879489 3.60675659 3.67214379 -0.13792226 0.09876797 0.05391504 K 7.38303788 0.05867778 0.00739916 -0.02079746 -0.09125764 -0.07729346 K 10.92969238 3.61024054 0.04483160 0.02851236 0.09691420 -0.12367603 K 10.94546753 0.06531628 3.69783492 0.03036984 -0.11735598 0.07509024 K 7.45725543 3.70690630 3.65673029 -0.04184706 0.08640569 0.11149646 K 14.60697069 0.05947491 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