| absorped_atom |
F |
| absorped_pos |
b2 |
| absorption_energy |
-18.791 |
| absorption_structural_energy |
-183.516 |
| adsorption_atomic_energy |
-0.424 |
| adsorption_surface_energy |
-164.302 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| delta_charge_bader |
0.697 |
| delta_charge_hirf |
0.651 |
| dipole_bader |
4.877 |
| dipole_hirf |
4.555 |
| Chemical formula |
Cu48F |
| index |
(110) |
| layer_distance |
1.457 |
| Magnetic moment |
0.000 au |
| Number of atoms |
49 |
| Periodic boundary conditions |
[ True True True] |
| Random (unique) ID |
2cdf2606c85d4e135e685b8fbd2e0838 |
| Username |
hecc |
| Volume of unit cell |
1599.670 Ang3 |