../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner Ce Si AB2_tI12_141_a_e a c/a z2 standard 3 4.0873 3.5120006 0.45793501 4.2713 3.2840587 0.29037667 4.0235 3.6801789 0.29237114 Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000