500 Lattice="10.644846964110917 0.0 0.0 0.0 10.644846964110917 0.0 0.0 0.0 10.644846964110917" Properties=species:S:1:pos:R:3:forces:R:3 energy=41868.48945038249 stress="-141.24871147234416 -0.5995308275736677 -0.15012592897302734 -0.5995308275736677 -140.88480434966937 0.4462951283093744 -0.15012592897302734 0.4462951283093744 -140.85725254058227" free_energy=41868.48945038249 pbc="F F F" Ne 0.03470075 0.03283450 0.01903837 -296.52237539 -301.73255239 -222.85827065 Ne 1.04551420 1.03093870 0.02139519 38.18393247 258.51225696 -354.58699555 Ne 1.05299582 0.01274918 1.10831774 69.80176495 -495.64206145 -126.56862030 Ne 0.02029875 1.05686463 1.09052480 -470.14019215 128.21836821 -85.82290640 Ne 2.05180611 0.02244193 0.04036194 121.05641571 -361.30651426 -330.32271807 Ne 3.17274267 1.05619272 0.01381432 -8.14156093 58.90491230 -462.32890694 Ne 3.16526656 0.04123024 1.03501503 57.41831554 -543.63126544 85.38055585 Ne 2.15016640 1.06415156 1.10916231 -245.99563746 173.64000769 -189.31996551 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