../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner O Si A2B_mP12_13_abce_g a b/a c/a beta y4 x5 y5 z5 standard 1 4.6809 1.0008118 2.0882309 128.4621 0.82999829 0.84805255 0.27391566 0.55606765 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000