../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Ce Si AB5_oI12_71_a_bm a b/a c/a x3 z3 standard 1 6.0115 0.62756384 1.5413957 0.80220067 0.32832974 Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000