500 Lattice="10.6196968643781 0.0 0.0 0.0 10.6196968643781 0.0 0.0 0.0 10.6196968643781" Properties=species:S:1:pos:R:3:forces:R:3 energy=43321.36309580796 stress="-146.8728849888259 0.04300236050959925 0.33916796180134223 0.04300236050959925 -146.9516120402783 0.11715421703056735 0.33916796180134223 0.11715421703056735 -146.87153924960688" free_energy=43321.36309580796 pbc="F F F" Ne 0.04021625 0.00722109 0.00344433 -246.36386614 -209.71132550 -217.06599760 Ne 1.07787765 1.04698825 0.01585518 -48.84701595 43.99064822 -501.01821564 Ne 1.02504729 0.03374320 1.09300400 201.55397127 -559.37805911 -185.95781058 Ne 0.03850618 1.06215784 1.09788839 -564.90402535 135.88928496 -217.05009147 Ne 2.10199258 0.01274484 0.02717072 26.65484799 -352.09177857 -297.61634615 Ne 3.21899548 1.01992480 0.03091978 -216.73619856 93.55294919 -499.02001835 Ne 3.13818912 0.03994756 1.09517440 126.66285949 -522.31618361 -100.92719768 Ne 2.08632168 1.10982753 1.02375036 192.92813285 -105.42342133 136.03927935 Ne 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