256 Lattice="16.656811803523624 0.0 0.0 0.0 16.656811803523624 0.0 0.0 0.0 16.656811803523624" Properties=species:S:1:pos:R:3:forces:R:3 energy=-928.2950532536183 stress="-0.007405534632131396 -0.0001795418478731278 0.00010807874117575237 -0.0001795418478731278 -0.007366374321192742 4.3204647372235674e-05 0.00010807874117575237 4.3204647372235674e-05 -0.00747077726801305" free_energy=-928.2950532536183 pbc="F F F" U 0.03313274 0.01350070 0.03382478 1.22453682 1.24323870 1.27350792 U 2.09484359 2.06943066 0.03137990 -0.14509095 -0.27208086 -0.46283648 U 2.07110480 0.03354909 2.06989779 -0.11880936 -0.33247870 -0.19635014 U 0.03226235 2.06336543 2.05774487 -0.45896884 -0.23967123 -0.22462079 U 4.15893083 0.04027577 0.00123831 -0.01771668 0.59072804 0.65156484 U 6.30315894 2.05543652 0.02333983 0.02107663 -0.16704894 -0.44950128 U 6.26385678 0.03722846 2.11684798 -0.08238197 -0.33652885 -0.04614778 U 4.21693943 2.11955959 2.05119052 -0.06183503 -0.47926502 -0.24490780 U 8.38674304 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