element: Ne lattice type: diamond modelname: LJ_Shifted_Bernardes_1958MedCutoff_Ne__MO_160637895352_003 Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms Optimization terminated successfully. Current function value: -0.076997 Iterations: 33 Function evaluations: 69 {'lattice_constant': 6.8392312824726105, 'cohesive_energy': 0.009624612591578206, 'element': 'Ne', 'species': 'Ne" "Ne" "Ne" "Ne" "Ne" "Ne" "Ne" "Ne', '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': 33, 'func_calls': 69, 'warnflag': 0, 'repeat': 0}