element:
C
lattice type:
fcc
modelname:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001

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

Optimization terminated successfully.
         Current function value: -3.876003
         Iterations: 37
         Function evaluations: 74
{'lattice_constant': 3.136556103825569, 'cohesive_energy': 0.9690006988597059, 'element': 'C', 'species': 'C" "C" "C" "C', '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': 37, 'func_calls': 74, 'warnflag': 0, 'repeat': 0}