../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Cu H AB_hP4_186_b_b a c/a z1 z2 standard 1 2.8556 1.5904188 0.99605448 0.37894552 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000