../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Na A_hR3_166_ac a c/a x2 standard 1 3.6721039 7.3193751 0.22222213 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000