| absorped_atom |
N |
| absorped_pos |
h2 |
| absorption_energy |
-21.169 |
| absorption_structural_energy |
-195.809 |
| adsorption_atomic_energy |
-3.124 |
| adsorption_surface_energy |
-171.516 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| delta_charge_bader |
0.894 |
| delta_charge_hirf |
1.306 |
| dipole_bader |
4.108 |
| dipole_hirf |
6.003 |
| Chemical formula |
Cu48N |
| index |
(111) |
| layer_distance |
0.957 |
| Magnetic moment |
0.000 au |
| Number of atoms |
49 |
| Periodic boundary conditions |
[ True True True] |
| Random (unique) ID |
6a0fbf3dc366a53c5db1c81b48d97541 |
| Username |
hecc |
| Volume of unit cell |
1165.492 Ang3 |