| absorped_atom |
F |
| absorped_pos |
h2 |
| absorption_energy |
-21.515 |
| absorption_structural_energy |
-193.454 |
| 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 |
0.688 |
| delta_charge_hirf |
0.625 |
| dipole_bader |
4.820 |
| dipole_hirf |
4.381 |
| Chemical formula |
Cu48F |
| index |
(111) |
| layer_distance |
1.459 |
| Magnetic moment |
0.000 au |
| Number of atoms |
49 |
| Periodic boundary conditions |
[ True True True] |
| Random (unique) ID |
1a0341bbfa95f6803efdda35a25ae31c |
| Username |
hecc |
| Volume of unit cell |
1165.492 Ang3 |