500 Lattice="13.551869897330334 0.0 0.0 0.0 13.551869897330334 0.0 0.0 0.0 13.551869897330334" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1364.8751156566834 stress="-0.07721664925692691 0.0032325436331013396 -0.0025146924811046707 0.0032325436331013396 -0.07167066181781953 0.0019916225746126146 -0.0025146924811046707 0.0019916225746126146 -0.06472969836036734" free_energy=-1364.8751156566834 pbc="F F F" C 0.00263921 0.01497248 0.00847986 3.00638093 2.92881915 3.23887464 C 1.37643470 1.36802851 0.00671695 -0.73248409 -0.08288318 -5.15696909 C 1.33906948 0.01224116 1.34867324 1.04436176 -3.57829459 1.69120102 C 0.00594818 1.34204123 1.31855416 -3.04251380 2.24916778 1.54659571 C 2.67822727 0.01562045 0.00442976 0.98218685 3.02774117 3.04022116 C 4.06801415 1.34331212 0.00507315 0.94289209 -0.99177815 -2.78938825 C 4.07034469 0.02437296 1.37093245 0.05364298 -2.56314894 -0.43962241 C 2.72240452 1.36222313 1.34557690 -0.12428328 0.24857853 3.10778642 C 5.46259938 0.01698258 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