| absorped_atom |
F |
| absorped_pos |
h1 |
| absorption_energy |
-21.537 |
| absorption_structural_energy |
-193.476 |
| adsorption_atomic_energy |
-0.424 |
| adsorption_surface_energy |
-171.516 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| delta_charge_bader |
0.690 |
| delta_charge_hirf |
0.644 |
| dipole_bader |
4.709 |
| dipole_hirf |
4.397 |
| Chemical formula |
Cu48F |
| index |
(111) |
| layer_distance |
1.422 |
| Magnetic moment |
0.000 au |
| Number of atoms |
49 |
| Periodic boundary conditions |
[ True True True] |
| Random (unique) ID |
6f2e1c75aa69f56ee95fa85d118b9f8e |
| Username |
hecc |
| Volume of unit cell |
1165.492 Ang3 |