../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Ce O AB2_hP6_164_d_abd a c/a z3 z4 standard 1 3.855 1.5275486 0.74916974 0.25140412 Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000