../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Al Pd A3B2_hP5_164_ad_d a c/a z2 z3 standard 1 4.2214 1.2274127 0.64555337 0.15947185 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000