500 Lattice="36.28124814736293 0.0 0.0 0.0 36.28124814736293 0.0 0.0 0.0 36.28124814736293" Properties=species:S:1:pos:R:3:forces:R:3 energy=-291.35316795164323 stress="-5.819882733258224e-05 -1.0067155145227673e-06 1.3819528807124566e-06 -1.0067155145227673e-06 -5.949614438485296e-05 1.885424918223397e-06 1.3819528807124566e-06 1.885424918223397e-06 -6.048479570834934e-05" free_energy=-291.35316795164323 pbc="F F F" K 0.00168838 0.01254462 0.04411225 -0.06858553 -0.06325866 -0.06451281 K 3.59872412 3.62484584 0.00839714 0.08011036 0.06360302 -0.13567132 K 3.55950222 0.05784821 3.64632190 0.08113703 -0.13853838 0.05942971 K 0.06013099 3.66687491 3.64201462 -0.14645922 0.06742343 0.07045459 K 7.19360492 0.02762515 0.01441152 0.02313111 -0.08411957 -0.08374224 K 10.88852299 3.67831218 0.02002677 0.01888036 0.06557961 -0.10514643 K 10.88323425 0.02473487 3.61298706 0.00825996 -0.10776569 0.07365919 K 7.29866031 3.58109659 3.69631336 0.01430325 0.11309953 0.07544544 K 14.58623092 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