element:
O
lattice type:
sc
modelname:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001

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

Optimization terminated successfully.
         Current function value: -0.011436
         Iterations: 30
         Function evaluations: 63
{'lattice_constant': 3.6994839757680893, 'cohesive_energy': 0.011435842257091433, 'element': 'O', 'species': 'O', 'crystal_structure': 'sc', 'space_group': 'Pm-3m', 'wyckoff_code': '1a', 'basis_atoms': '[[0.0 0.0 0.0]]', 'iterations': 30, 'func_calls': 63, 'warnflag': 0, 'repeat': 0}