element:
O
lattice type:
sc
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: -0.080698
         Iterations: 28
         Function evaluations: 57
{'lattice_constant': 3.002244919538498, 'cohesive_energy': 0.08069840925372913, 'element': 'O', 'species': 'O', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 28, 'func_calls': 57, 'warnflag': 0, 'repeat': 0}