element:
Ti
lattice type:
fcc
modelname:
Tersoff_LAMMPS_PlummerTucker_2019_TiAlC__MO_736419017411_000

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

Optimization terminated successfully.
         Current function value: -19.042966
         Iterations: 31
         Function evaluations: 62
{'lattice_constant': 4.1208386197686195, 'cohesive_energy': 4.7607415446919, 'element': 'Ti', 'species': 'Ti" "Ti" "Ti" "Ti', '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': 31, 'func_calls': 62, 'warnflag': 0, 'repeat': 0}