| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 8.800 | 0.000 | 0.000 | True |
| 2 | 0.000 | 8.800 | 0.000 | True |
| 3 | 0.000 | 0.000 | 33.187 | True |
| Lengths: | 8.800 | 8.800 | 33.187 |
| Angles: | 90.000 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 215 |
| Total energy | -142.422 eV |
| Maximum force | 0.008 eV/Ang |
| Maximum stress on unit cell | 0.005 eV/Ang3 |
| Sum of atomic masses in unit cell | 5860.333 au |
| Age | 13.223 months |
| Items | |
|---|---|
| Dipole_val | 1.140 |
| ads_E | -3.223 |
| ads_site | 2f |
| atom_E | -0.243 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 1.759 |
| Chemical formula | Ag54Cl |
| Magnetic moment | -0.000 au |
| Number of atoms | 55 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 100 |
| slab_E | -138.956 |
| str_E | -142.422 |
| Random (unique) ID | 5c3e045caffcd9dd9564c1443ddb08b4 |
| Username | hecc |
| Volume of unit cell | 2570.088 Ang3 |