| absorped_atom |
B |
| absorped_pos |
f |
| absorption_energy |
-19.149 |
| absorption_structural_energy |
-183.727 |
| adsorption_atomic_energy |
-0.276 |
| adsorption_surface_energy |
-164.302 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| delta_charge_bader |
0.309 |
| delta_charge_hirf |
2.570 |
| dipole_bader |
2.973 |
| dipole_hirf |
24.695 |
| Chemical formula |
Cu48B |
| index |
(110) |
| layer_distance |
2.001 |
| Magnetic moment |
-0.000 au |
| Number of atoms |
49 |
| Periodic boundary conditions |
[ True True True] |
| Random (unique) ID |
bfe8b97199b2f0e0dde9d021564bd2fc |
| Username |
hecc |
| Volume of unit cell |
1599.670 Ang3 |