| absorped_atom |
O |
| absorped_pos |
f |
| absorption_energy |
-18.364 |
| absorption_structural_energy |
-184.198 |
| 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 |
1.008 |
| delta_charge_hirf |
1.288 |
| dipole_bader |
9.915 |
| dipole_hirf |
12.667 |
| Chemical formula |
Cu48O |
| index |
(110) |
| layer_distance |
2.048 |
| Magnetic moment |
-0.000 au |
| Number of atoms |
49 |
| Periodic boundary conditions |
[ True True True] |
| Random (unique) ID |
ee3d7cec96f36cad686cf8632055b3b8 |
| Username |
hecc |
| Volume of unit cell |
1599.670 Ang3 |