element:
O
lattice type:
bcc
modelname:
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000

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

Optimization terminated successfully.
         Current function value: -0.030076
         Iterations: 32
         Function evaluations: 66
{'lattice_constant': 5.162896990776062, 'cohesive_energy': 0.015038008838999806, 'element': 'O', 'species': 'O" "O', 'crystal_structure': 'bcc', 'space_group': 'Im-3m', 'wyckoff_code': '2a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'iterations': 32, 'func_calls': 66, 'warnflag': 0, 'repeat': 0}