element: Mo lattice type: bcc modelname: Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms Optimization terminated successfully. Current function value: -12.977026 Iterations: 28 Function evaluations: 56 {'lattice_constant': 3.0829273760318756, 'cohesive_energy': 6.488512864705483, 'element': 'Mo', 'species': 'Mo" "Mo', 'crystal_structure': 'bcc', 'space_group': 'Im-3m', 'wyckoff_code': '2a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'iterations': 28, 'func_calls': 56, 'warnflag': 0, 'repeat': 0}