element:
Mo
lattice type:
fcc
modelname:
SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000

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

Optimization terminated successfully.
         Current function value: -51.081815
         Iterations: 28
         Function evaluations: 56
{'lattice_constant': 3.146926522254944, 'cohesive_energy': 12.770453820128624, 'element': 'Mo', 'species': 'Mo" "Mo" "Mo" "Mo', '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': 28, 'func_calls': 56, 'warnflag': 0, 'repeat': 0}