../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Fe O A2B3_cI80_206_ad_e a x2 x3 y3 z3 standard 1 9.4331 0.78839716 0.86755379 0.41038984 0.36302195 Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000