element:
O
lattice type:
fcc
modelname:
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001

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

Optimization terminated successfully.
         Current function value: -2.133282
         Iterations: 25
         Function evaluations: 56
{'lattice_constant': 2.675361156463623, 'cohesive_energy': 0.5333206070019598, 'element': 'O', 'species': 'O" "O" "O" "O', 'crystal_structure': 'fcc', 'space_group': 'Fm-3m', 'wyckoff_code': '4a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.0] [0.5 0.0 0.5] [0.0 0.5 0.5]]', 'iterations': 25, 'func_calls': 56, 'warnflag': 0, 'repeat': 0}