../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Al Pd AB_cP8_198_a_a a x1 x2 standard 1 4.8859 0.84377254 0.14788294 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000