../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Si A_hP4_194_f a c/a z1 standard 1 3.8496 1.6527431 0.56294015 Sim_LAMMPS_ModifiedTersoff_PurjaPunMishin_2017_Si__SM_184524061456_000