../../td/EquilibriumCrystalStructure__TD_457028483760_000/runner Si A_hP2_194_c a c/a standard 1 2.6864 1.708383 Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000