element:
O
lattice type:
bcc
modelname:
Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001

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: 67
{'lattice_constant': 5.162896990776062, 'cohesive_energy': 0.01503800883899982, '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': 67, 'warnflag': 0, 'repeat': 0}