108 Lattice="12.409693284381955 0.0 0.0 0.0 12.409693284381955 0.0 0.0 0.0 12.409693284381955" Properties=species:S:1:pos:R:3:forces:R:3 energy=-379.37101507673594 stress="-0.006593295240121688 -0.0001741236943604566 0.0003233989165666985 -0.0001741236943604566 -0.007230447799050956 7.733221690646695e-05 0.0003233989165666985 7.733221690646695e-05 -0.0065042416173208845" free_energy=-379.37101507673594 pbc="F F F" U 0.03803949 0.01252507 0.03069785 1.24156980 1.26435105 1.23167138 U 2.08336661 2.07136192 0.00369623 -0.26358653 -0.30210071 -0.48315783 U 2.07256436 0.01589143 2.10341429 -0.40710872 -0.58396680 -0.30075974 U 0.02144141 2.07366454 2.08005587 -0.58263972 -0.36433065 -0.26455104 U 4.14184354 0.00178536 0.00846065 -0.00103851 0.45482337 0.45384337 U 6.18772675 2.10425501 0.01782258 0.03353922 -0.26567241 -0.85530046 U 6.19014712 0.03166437 2.06784135 -0.03494875 -0.85060806 -0.33912687 U 4.13123066 2.05436189 2.06811903 -0.05759626 -0.45713972 -0.46268219 U 8.28269935 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