element:
O
lattice type:
sc
modelname:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000

Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms

Optimization terminated successfully.
         Current function value: -0.009657
         Iterations: 31
         Function evaluations: 63
{'lattice_constant': 4.45859469473362, 'cohesive_energy': 0.009656832179438357, 'element': 'O', 'species': 'O', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 31, 'func_calls': 63, 'warnflag': 0, 'repeat': 0}