864 Lattice="20.931127981749327 0.0 0.0 0.0 20.931127981749327 0.0 0.0 0.0 20.931127981749327" Properties=species:S:1:pos:R:3:forces:R:3 energy=-2669.725403717631 stress="-0.011705780859862637 0.0014608131423688863 -0.0024963328416951133 0.0014608131423688863 -0.015970276937938326 0.002673278100536086 -0.0024963328416951133 0.002673278100536086 -0.01758038962243777" pbc="F F F" C 0.01462336 0.02450911 0.00307913 -1.13279637 -0.59140057 -1.05568597 C 1.74254077 1.76865289 0.00941196 0.29942756 0.26701881 -1.71127827 C 1.70978767 0.01861984 1.73840328 1.09382646 -2.19090046 1.63819543 C 0.00243228 1.75510136 1.77168583 -1.34966489 1.52172217 0.33898625 C 3.52558170 0.03239517 0.03058241 0.32827381 -1.25027850 -1.70450879 Fe 5.24436195 1.76169801 0.01209838 0.50648768 0.75938076 1.25309658 C 5.22578250 0.03207492 1.73704273 0.01045051 -0.67052482 2.37846335 C 3.47134949 1.71757392 1.75599906 1.17048108 1.62289323 1.40620792 C 6.99425958 0.01905977 0.00726277 -0.88802346 -0.90245583 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