16 Lattice="42.0 0.0 0.0 0.0 42.0 0.0 0.0 0.0 42.0" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.90239494623749 stress="0.0004011782656897146 0.00018886347219726493 -9.056771560858227e-05 0.00018886347219726493 0.0004746044467360241 -3.873478060833979e-05 -9.056771560858227e-05 -3.873478060833979e-05 0.0001983076909836015" free_energy=-44.90239494623749 pbc="F F F" C 21.14302402 20.85498893 20.90027825 0.64923704 1.43950306 -0.19159736 Fe 22.69682555 22.35512851 22.55280714 -0.71599712 -4.16872321 3.72832275 Fe 23.91333883 20.84655491 21.05348345 -1.62463409 -0.43805813 1.76458768 Fe 25.32230844 22.23874481 22.22286420 -0.50993998 1.26840447 1.03438048 Fe 20.93858073 23.75205420 21.28591261 0.19191280 -1.13515338 1.20183731 Fe 22.65983790 25.20245745 22.66431082 0.25951859 -1.93215641 0.01536433 Fe 24.07546485 24.00037816 21.03277713 0.13184693 0.02440275 1.38266793 C 25.39971974 25.37366136 22.46097674 -1.97465782 -2.18472387 0.31697779 C 20.78219307 21.21813893 24.01942817 8.66737092 2.54224025 -1.72569118 C 22.69410236 22.29528495 25.38201197 -2.87460277 -1.29702969 -3.76905976 C 23.97697093 20.72002482 23.77696427 -0.19316276 1.00598314 -2.31863836 C 25.18583738 22.46512192 25.72586561 0.48105936 5.78004241 2.90770214 C 21.29391194 23.50844225 24.04134180 -0.40648992 5.23831879 1.15845601 Fe 22.46506700 25.68220204 25.39362841 1.15466488 -1.35522253 -0.64328706 C 24.23573857 24.02724172 23.77538150 -3.65990470 2.46022181 -7.16663833 Fe 25.22312084 25.34887301 25.72083292 0.42377863 -7.24804948 2.30461565