| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 8.895 | 0.000 | 0.000 | True |
| 2 | 4.448 | 7.704 | 0.000 | True |
| 3 | 0.000 | 0.000 | 33.894 | True |
| Lengths: | 8.895 | 8.895 | 33.894 |
| Angles: | 90.000 | 90.000 | 60.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 149 |
| Total energy | -143.821 eV |
| Maximum force | 0.005 eV/Ang |
| Maximum stress on unit cell | 0.011 eV/Ang3 |
| Sum of atomic masses in unit cell | 8874.306 au |
| Age | 13.216 months |
| Items | |
|---|---|
| Dipole_val | -0.087 |
| ads_E | -4.788 |
| ads_site | 3h |
| atom_E | -0.349 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| distance | 0.625 |
| Chemical formula | Au45B |
| Magnetic moment | -0.000 au |
| Number of atoms | 46 |
| Periodic boundary conditions | [ True True True] |
| plane_index | 111 |
| slab_E | -138.685 |
| str_E | -143.821 |
| Random (unique) ID | ffa289234401a6db6f0650dea33cb668 |
| Username | hecc |
| Volume of unit cell | 2322.637 Ang3 |