../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner O A_hP4_194_f a c/a z1 standard 1 2.5258 3.3934595 0.67829089 Sim_LAMMPS_Buckingham_SayleCatlowMaphanga_2005_MnO__SM_757974494010_000