| absorped_atom |
O |
| absorped_pos |
t |
| absorption_energy |
-17.862 |
| absorption_structural_energy |
-183.695 |
| adsorption_atomic_energy |
-1.532 |
| adsorption_surface_energy |
-164.302 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| delta_charge_bader |
0.703 |
| delta_charge_hirf |
0.779 |
| dipole_bader |
5.780 |
| dipole_hirf |
6.403 |
| Chemical formula |
Cu48O |
| index |
(110) |
| layer_distance |
1.711 |
| Magnetic moment |
-0.000 au |
| Number of atoms |
49 |
| Periodic boundary conditions |
[ True True True] |
| Random (unique) ID |
b4fdfe243b04386d91d537d2fef97936 |
| Username |
hecc |
| Volume of unit cell |
1599.670 Ang3 |