../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Al Pt AB_cP8_198_a_a a x1 x2 standard 1 4.8848 0.84342988 0.1552473 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000