element:
Ca
lattice type:
fcc
modelname:
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000

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

Optimization terminated successfully.
         Current function value: -13.095831
         Iterations: 32
         Function evaluations: 66
{'lattice_constant': 5.526318043470383, 'cohesive_energy': 3.2739576607983216, 'element': 'Ca', 'species': 'Ca" "Ca" "Ca" "Ca', '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': 32, 'func_calls': 66, 'warnflag': 0, 'repeat': 0}