256 Lattice="10.822569570291147 0.0 0.0 0.0 10.822569570291147 0.0 0.0 0.0 10.822569570291147" Properties=species:S:1:pos:R:3:forces:R:3 energy=-683.1153642793422 stress="-0.09424281894253318 -0.0010510368556076709 0.0014477926720353306 -0.0010510368556076709 -0.08602941413842521 0.0011319056111071225 0.0014477926720353306 0.0011319056111071225 -0.08638092327659214" free_energy=-683.1153642793422 pbc="F F F" C 0.00746739 0.01300633 0.00922290 4.36264236 3.98383199 4.28091014 C 1.33809088 1.36521206 0.02542550 -0.21976593 -2.56471239 -6.22844918 C 1.36856071 0.00956934 1.34967051 -1.19022435 -5.71512006 -1.09801380 C 0.00710900 1.37802325 1.35763927 -5.99850660 -1.48001558 1.82718576 C 2.72664607 0.02480451 0.02314046 -0.73212448 1.38186694 1.78435838 C 4.07246434 1.33037694 0.02209716 0.66883321 0.38807070 -4.69402974 C 4.06197689 0.01713093 1.35718906 1.73348369 -5.08193537 0.33020696 C 2.69810408 1.35639605 1.33520898 0.20671144 3.69668586 0.98315444 C 5.45278159 0.00085058 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