500 Lattice="10.622993617026593 0.0 0.0 0.0 10.622993617026593 0.0 0.0 0.0 10.622993617026593" Properties=species:S:1:pos:R:3:forces:R:3 energy=42927.75775096477 stress="-145.69683420451275 -0.6183354537858854 -0.15483434639129526 -0.6183354537858854 -145.32151918070582 0.46029416524821354 -0.15483434639129526 0.46029416524821354 -145.2931047266819" free_energy=42927.75775096477 pbc="F F F" Ne 0.03462951 0.03276709 0.01899928 -304.59503127 -309.94587027 -228.93135903 Ne 1.04336781 1.02882223 0.02135126 39.21789897 265.52948909 -364.25490864 Ne 1.05083407 0.01272301 1.10604242 71.69401470 -509.14072231 -130.00619984 Ne 0.02025708 1.05469494 1.08828600 -482.94635205 131.69833029 -88.15561513 Ne 2.04759385 0.02239586 0.04027908 124.34346040 -371.14749265 -339.32314277 Ne 3.16622919 1.05402441 0.01378596 -8.36201619 60.50192326 -474.92395837 Ne 3.15876842 0.04114560 1.03289020 58.97925654 -558.43296092 87.69568400 Ne 2.14575221 1.06196691 1.10688526 -252.67436894 178.35271892 -194.46158652 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