element:
H
lattice type:
fcc
modelname:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000

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

Optimization terminated successfully.
         Current function value: -0.855747
         Iterations: 26
         Function evaluations: 53
{'lattice_constant': 2.3689772188663483, 'cohesive_energy': 0.21393681903934947, 'element': 'H', 'species': 'H" "H" "H" "H', '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': 26, 'func_calls': 53, 'warnflag': 0, 'repeat': 0}