element:
Ce
lattice type:
fcc
modelname:
Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000

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

Optimization terminated successfully.
         Current function value: -16.011675
         Iterations: 33
         Function evaluations: 68
{'lattice_constant': 5.1529356315732, 'cohesive_energy': 4.002918780391439, 'element': 'Ce', 'species': 'Ce" "Ce" "Ce" "Ce', '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': 33, 'func_calls': 68, 'warnflag': 0, 'repeat': 0}