500 Lattice="16.520519222628252 0.0 0.0 0.0 16.520519222628252 0.0 0.0 0.0 16.520519222628252" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1833.5126842388217 stress="-0.03015968715425156 0.0016235989702781605 0.0004505987552868285 0.0016235989702781605 -0.02962471380593437 0.00029084602967065253 0.0004505987552868285 0.00029084602967065253 -0.03092906826655729" free_energy=-1833.5126842388217 pbc="F F F" Fe 0.01962855 0.00770191 0.03485168 -0.18051541 0.13713419 0.04136749 Fe 1.63149775 1.65619581 0.01069863 0.68722276 -0.19493305 -1.02732588 Fe 1.67234875 0.00765505 1.62808535 -0.46312177 -0.42692310 1.30546032 Fe 0.01422079 1.67609945 1.67803102 -0.88873940 -0.84839657 0.26232613 Fe 3.28438120 0.00673633 0.02487590 0.45924650 0.03885865 -0.55026122 Fe 4.97747301 1.63237319 0.02987398 -1.37741906 0.63732189 -1.06648109 Fe 4.96622563 0.01118236 1.63604729 -0.56226081 -0.74856377 0.78991125 Fe 3.27204079 1.66079070 1.67371274 0.71369415 0.45488441 -0.68597872 Fe 6.57901213 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