../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Al Ni A3B2_hP5_164_ad_d a c/a z2 z3 standard 1 4.0211 1.2156872 0.64900192 0.14827124 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000