108 Lattice="12.176078189395515 0.0 0.0 0.0 12.176078189395515 0.0 0.0 0.0 12.176078189395515" Properties=species:S:1:pos:R:3:forces:R:3 energy=-601.851238022101 stress="-0.01275874797592068 -0.0034807797257447263 -0.0025861422478396547 -0.0034807797257447263 -0.013216443819608514 0.0011875575211553412 -0.0025861422478396547 0.0011875575211553412 -0.012912719295697714" free_energy=-601.851238022101 pbc="F F F" W 0.00251323 0.03047796 0.03001471 -0.43737380 -0.66207352 -0.56466887 W 2.03285457 2.03529910 0.01954704 1.57146304 0.97085243 -1.25484377 W 2.02755989 0.01701738 2.06211024 1.36079906 -1.05410630 0.85758035 W 0.03543245 2.06183052 1.99268892 -1.23345656 0.68004292 2.03374908 W 4.07076816 0.00083065 0.03674062 -0.34945381 -0.63191517 -0.73902590 W 6.07652490 2.03097150 0.00351966 0.30909397 1.10643812 -0.94962536 W 6.06019168 0.04032984 2.04891453 1.15249581 -0.93717994 1.08519144 W 4.07292910 2.05184563 2.04817295 -0.70399265 0.66545744 1.33964737 W 8.15665054 0.01875750 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