../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner O Si A2B_hP12_182_cg_f a c/a z2 x3 standard 1 5.1119 1.6888046 0.43713398 0.4208352 Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000