| absorped_atom |
C |
| absorped_pos |
b |
| absorption_energy |
-22.550 |
| absorption_structural_energy |
-193.011 |
| adsorption_atomic_energy |
-1.247 |
| adsorption_surface_energy |
-169.214 |
| ASE-calculator name |
vasp |
| Net charge in unit cell |
0.000 |e| |
| delta_charge_bader |
0.508 |
| delta_charge_hirf |
1.159 |
| dipole_bader |
2.308 |
| dipole_hirf |
5.266 |
| Chemical formula |
Cu48C |
| index |
(100) |
| layer_distance |
0.946 |
| Magnetic moment |
0.000 au |
| Number of atoms |
49 |
| Periodic boundary conditions |
[ True True True] |
| Random (unique) ID |
e6b6f886563786c196c164d403e92071 |
| Username |
hecc |
| Volume of unit cell |
1271.601 Ang3 |