| absorped_atom |
O |
| absorped_pos |
f |
| absorption_energy |
-21.399 |
| absorption_structural_energy |
-192.145 |
| adsorption_atomic_energy |
-1.532 |
| adsorption_surface_energy |
-169.214 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| delta_charge_bader |
1.050 |
| delta_charge_hirf |
1.406 |
| dipole_bader |
13.640 |
| dipole_hirf |
18.264 |
| Chemical formula |
Cu48O |
| index |
(100) |
| layer_distance |
2.705 |
| Magnetic moment |
0.000 au |
| Number of atoms |
49 |
| Periodic boundary conditions |
[ True True True] |
| Random (unique) ID |
f79f773d7b04435a13d0ca855dd17094 |
| Username |
hecc |
| Volume of unit cell |
1271.601 Ang3 |