element:
I
lattice type:
diamond
modelname:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000

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

Optimization terminated successfully.
         Current function value: -2.949205
         Iterations: 36
         Function evaluations: 73
{'lattice_constant': 11.964884251356125, 'cohesive_energy': 0.36865057528212664, 'element': 'I', 'species': 'I" "I" "I" "I" "I" "I" "I" "I', 'crystal_structure': 'diamond', 'space_group': 'Fd-3m', 'wyckoff_code': '8a', 'basis_atoms': '[[0.0 0.0 0.0] [0.25 0.25 0.25] [0.5 0.5 0.0] [0.75 0.75 0.25] [0.5 0.0 0.5] [0.75 0.25 0.75] [0.0 0.5 0.5] [0.25 0.75 0.75]]', 'iterations': 36, 'func_calls': 73, 'warnflag': 0, 'repeat': 0}