../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Na O AB2_cP12_205_a_c a x2 standard 1 5.5155 0.4292083 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000