element:
Si
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: -17.323857
         Iterations: 30
         Function evaluations: 63
{'lattice_constant': 4.0777609050273895, 'cohesive_energy': 4.330964289902507, 'element': 'Si', 'species': 'Si" "Si" "Si" "Si', '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': 63, 'warnflag': 0, 'repeat': 0}