108 Lattice="12.176075087554283 0.0 0.0 0.0 12.176075087554283 0.0 0.0 0.0 12.176075087554283" Properties=species:S:1:pos:R:3:forces:R:3 energy=-601.7015566743136 stress="-0.011005378185624958 0.0003874439564594982 -0.0019749724781243498 0.0003874439564594982 -0.011328187984610341 0.00042106810239803593 -0.0019749724781243498 0.00042106810239803593 -0.0120573745475457" free_energy=-601.7015566743136 pbc="F F F" W 0.02768044 0.03824643 0.03351355 -1.09045189 -0.77591571 -1.12663134 W 2.03994855 2.02662441 0.02618753 1.22941050 1.40832431 -1.76062986 W 1.99176504 0.02734186 2.00003447 2.18822392 -1.69685859 1.84063259 W 0.01729198 2.03479511 2.02301536 -1.93306274 1.01730921 1.11964566 W 4.05686409 0.01078499 0.02404456 0.44059496 -0.48863450 -0.52819350 W 6.12344292 2.04867038 0.01426357 -0.83177319 0.50251398 -0.78906065 W 6.12485688 0.00376253 2.03273993 -1.03058704 -0.57327404 1.40105545 W 4.02720485 2.06171675 2.03674068 0.85719617 0.35023792 1.65221614 W 8.10668715 0.01054689 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