| absorped_atom |
N |
| absorped_pos |
h |
| absorption_energy |
-17.662 |
| absorption_structural_energy |
-185.087 |
| adsorption_atomic_energy |
-3.124 |
| adsorption_surface_energy |
-164.302 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| delta_charge_bader |
1.111 |
| delta_charge_hirf |
2.010 |
| dipole_bader |
10.534 |
| dipole_hirf |
19.054 |
| Chemical formula |
Cu48N |
| index |
(110) |
| layer_distance |
1.974 |
| Magnetic moment |
0.000 au |
| Number of atoms |
49 |
| Periodic boundary conditions |
[ True True True] |
| Random (unique) ID |
457f0c6f5eda2f9d228aa86de92aa40c |
| Username |
hecc |
| Volume of unit cell |
1599.670 Ang3 |