| absorped_atom |
F |
| absorped_pos |
b |
| absorption_energy |
-22.121 |
| absorption_structural_energy |
-191.759 |
| adsorption_atomic_energy |
-0.424 |
| adsorption_surface_energy |
-169.214 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| delta_charge_bader |
0.690 |
| delta_charge_hirf |
0.661 |
| dipole_bader |
4.743 |
| dipole_hirf |
4.541 |
| Chemical formula |
Cu48F |
| index |
(100) |
| layer_distance |
1.430 |
| Magnetic moment |
0.000 au |
| Number of atoms |
49 |
| Periodic boundary conditions |
[ True True True] |
| Random (unique) ID |
ff99c82f887bf969c32841f323d78039 |
| Username |
hecc |
| Volume of unit cell |
1271.601 Ang3 |