../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Au Pd AB3_cP4_221_a_c a standard 1 3.9889 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000