../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Al Au AB2_tI6_139_a_e a c/a z2 standard 1 3.3378 2.679819 0.6560557 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000