element:
O
lattice type:
sc
modelname:
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001

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

Optimization terminated successfully.
         Current function value: -0.006869
         Iterations: 40
         Function evaluations: 80
{'lattice_constant': 2.6012959331274033, 'cohesive_energy': 0.006868793648282967, 'element': 'O', 'species': 'O', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 40, 'func_calls': 80, 'warnflag': 0, 'repeat': 0}