500 Lattice="17.425919831155365 0.0 0.0 0.0 17.425919831155365 0.0 0.0 0.0 17.425919831155365" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1552.5534056424074 stress="-0.018902684026482628 -0.006469187462268804 -0.0005041407623862953 -0.006469187462268804 -0.021137592882002877 0.0033930029855472037 -0.0005041407623862953 0.0033930029855472037 -0.020091067303318805" pbc="F F F" Fe 0.01247075 0.01762836 0.01695264 0.16307883 0.66386470 -0.06478974 Fe 1.78250267 1.76115981 0.02991537 -1.08920843 -0.60076113 0.31205420 C 1.69729923 0.03291944 1.76419698 0.64092223 -1.49858263 -0.08087454 C 0.01893256 1.71575961 1.77447828 -1.05517365 1.05798274 -2.31446695 C 3.49947788 0.01172128 0.01936807 -0.30440998 -0.99548954 -1.12399881 C 5.24679076 1.77223939 0.00649321 0.38698961 -0.43424291 -1.03208597 Fe 5.22461017 0.03149363 1.73433028 0.66332811 -0.15756841 0.62067126 C 3.51620073 1.75376746 1.73814701 -1.10389088 1.12764383 0.95340402 C 6.95069305 0.02272032 0.02091465 0.99281976 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