../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner H Na O ABC_oC12_63_c_c_c a b/a c/a y1 y2 y3 standard 1 3.4234 3.3659812 0.99658235 0.051294856 0.33725896 0.13574885 Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000