element:
O
lattice type:
fcc
modelname:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000

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

Optimization terminated successfully.
         Current function value: -43.819953
         Iterations: 26
         Function evaluations: 58
{'lattice_constant': 2.673888683319092, 'cohesive_energy': 10.954988153984194, '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': 26, 'func_calls': 58, 'warnflag': 0, 'repeat': 0}