element:
Br
lattice type:
fcc
modelname:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001

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

Optimization terminated successfully.
         Current function value: -4.633992
         Iterations: 33
         Function evaluations: 68
{'lattice_constant': 6.625621974468231, 'cohesive_energy': 1.1584979756231404, 'element': 'Br', 'species': 'Br" "Br" "Br" "Br', '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': 68, 'warnflag': 0, 'repeat': 0}