| absorped_atom |
B |
| absorped_pos |
f |
| absorption_energy |
-22.313 |
| absorption_structural_energy |
-191.803 |
| adsorption_atomic_energy |
-0.276 |
| adsorption_surface_energy |
-169.214 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| delta_charge_bader |
0.264 |
| delta_charge_hirf |
3.323 |
| dipole_bader |
2.777 |
| dipole_hirf |
34.959 |
| Chemical formula |
Cu48B |
| index |
(100) |
| layer_distance |
2.191 |
| Magnetic moment |
-0.000 au |
| Number of atoms |
49 |
| Periodic boundary conditions |
[ True True True] |
| Random (unique) ID |
61ab2ef4d540ef7dc190824c89aef4cf |
| Username |
hecc |
| Volume of unit cell |
1271.601 Ang3 |