element:
O
lattice type:
fcc
modelname:
Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_001

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

Optimization terminated successfully.
         Current function value: -0.062643
         Iterations: 33
         Function evaluations: 69
{'lattice_constant': 6.481930732727051, 'cohesive_energy': 0.015660854127957244, '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': 33, 'func_calls': 69, 'warnflag': 0, 'repeat': 0}