../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Ce O Si AB4C_tI24_141_a_h_b a c/a y3 z3 standard 1 7.078 0.88573043 0.071973665 0.20545676 Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000