../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Al H AB3_hR8_167_b_e a c/a x2 standard 1 4.3860903 2.6843808 0.89089607 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000