element:
Rh
lattice type:
fcc
modelname:
Sim_LAMMPS_ADP_XuWangQian_2022_NiRh__SM_306597220004_000

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

Optimization terminated successfully.
         Current function value: -23.000000
         Iterations: 30
         Function evaluations: 61
{'lattice_constant': 3.800000473856926, 'cohesive_energy': 5.750000008095697, 'element': 'Rh', 'species': 'Rh" "Rh" "Rh" "Rh', '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': 30, 'func_calls': 61, 'warnflag': 0, 'repeat': 0}