element: Zr lattice type: diamond modelname: EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 Attempting to perform relaxation using initial lattice constant guess of 2.5 Angstroms Optimization terminated successfully. Current function value: -45.689518 Iterations: 33 Function evaluations: 69 {'lattice_constant': 6.633476138114929, 'cohesive_energy': 5.7111897600647765, 'element': 'Zr', 'species': 'Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr', '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}