500 Lattice="17.78905919252738 0.0 0.0 0.0 17.78905919252738 0.0 0.0 0.0 17.78905919252738" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1913.3298214094082 stress="-0.005110892480515064 -0.0007904090596985283 -1.1164003548024625e-05 -0.0007904090596985283 -0.005324854298063556 -0.0001818305244709982 -1.1164003548024625e-05 -0.0001818305244709982 -0.004907239917871241" free_energy=-1913.3298214094082 pbc="F F F" Fe 0.01694346 0.02690776 0.02088274 0.50584069 0.60702508 0.54424475 Fe 1.76260349 1.81410319 0.01134314 -0.10031168 -0.27611659 -0.12085884 Fe 1.77146743 0.02263223 1.75403144 -0.11990309 -0.13858336 0.18378722 Fe 0.02100330 1.81355997 1.80178496 -0.14009266 -0.25647747 -0.27517710 Fe 3.56506147 0.01303523 0.01259733 -0.09037263 0.36770349 0.27603436 Fe 5.33917305 1.76677238 0.03550787 -0.08128396 -0.02458447 -0.15842513 Fe 5.30162156 0.00861200 1.80862565 0.10473602 -0.30818009 -0.33419418 Fe 3.51940116 1.74334051 1.75760189 0.30522487 0.26175643 0.12361724 Fe 7.14554547 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