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=43117.1877459376 stress="-145.82443261227093 0.2617473692416898 -0.1472977847916578 0.2617473692416898 -146.35375360214272 0.7713032431859352 -0.1472977847916578 0.7713032431859352 -146.0392716527394" free_energy=43117.1877459376 pbc="F F F" Ne 0.01323077 0.01796104 0.02533391 -293.38741683 -178.92104560 -270.47789978 Ne 1.09762428 1.05273471 0.03479853 -91.90128048 47.15685641 -556.71347200 Ne 1.02624954 0.03585288 1.02382377 225.98379330 -471.43320213 167.52393148 Ne 0.02785359 1.10720961 1.08810597 -579.50407290 -164.19720643 -156.92947722 Ne 2.15937719 0.02538464 0.00397877 -86.53067190 -427.43131041 -269.25984751 Ne 3.14795965 1.03786063 0.03377271 207.60143852 149.26994571 -581.39671573 Ne 3.21682708 0.03868346 1.08696271 -57.97375022 -573.54928766 -111.97641795 Ne 2.16244881 1.10402097 1.03640622 -166.49563497 -106.35312023 204.55947514 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