../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner O Si A2B_tP24_116_eij_j a c/a x1 z2 x3 y3 z3 x4 y4 z4 standard 1 6.6077 1.2285213 0.32350573 0.61245358 0.30928485 0.33451123 0.92969747 0.53893147 0.23999312 0.90370434 Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000