../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner Si A_cP46_223_cik a x2 y3 z3 standard 1 10.227 0.68367841 0.30783925 0.1171895 Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000