| absorped_atom |
N |
| absorped_pos |
f |
| absorption_energy |
-21.230 |
| absorption_structural_energy |
-193.568 |
| adsorption_atomic_energy |
-3.124 |
| adsorption_surface_energy |
-169.214 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| delta_charge_bader |
1.087 |
| delta_charge_hirf |
2.274 |
| dipole_bader |
11.688 |
| dipole_hirf |
24.451 |
| Chemical formula |
Cu48N |
| index |
(100) |
| layer_distance |
2.239 |
| Magnetic moment |
-0.000 au |
| Number of atoms |
49 |
| Periodic boundary conditions |
[ True True True] |
| Random (unique) ID |
a3e129101ae812c140b0c012552207a8 |
| Username |
hecc |
| Volume of unit cell |
1271.601 Ang3 |