element:
Na
lattice type:
bcc
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: -0.065256
         Iterations: 32
         Function evaluations: 65
{'lattice_constant': 5.576890356838703, 'cohesive_energy': 0.032628143108674214, 'element': 'Na', 'species': 'Na" "Na', 'crystal_structure': 'bcc', 'space_group': 'Im-3m', 'wyckoff_code': '2a', 'basis_atoms': '[[0.0 0.0 0.0] [0.5 0.5 0.5]]', 'iterations': 32, 'func_calls': 65, 'warnflag': 0, 'repeat': 0}