../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Fe O A3B4_cF56_216_abe_2e a x3 x4 x5 standard 1 9.1148 0.35835843 0.12738596 0.60893245 Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000