../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner O Si A2B_cI36_217_g_d a x2 z2 standard 1 8.9828 0.14770987 0.51621582 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000