element: Mo lattice type: diamond modelname: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms Optimization terminated successfully. Current function value: -42.319987 Iterations: 32 Function evaluations: 66 {'lattice_constant': 5.118277460336685, 'cohesive_energy': 5.289998374770478, 'element': 'Mo', 'species': 'Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo', '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': 32, 'func_calls': 66, 'warnflag': 0, 'repeat': 0}