../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Au Cu AB_tP2_123_a_d a c/a standard 1 2.9689 1.1393782 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000