../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Fe O A3B4_cF56_227_ad_e a x3 standard 2 8.5658 0.74434794 8.1218 0.25464885 Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001