| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 13.119 | 0.000 | 0.000 | True |
| 2 | -0.000 | 13.119 | 0.000 | True |
| 3 | 0.000 | 0.000 | 20.000 | True |
| Lengths: | 13.119 | 13.119 | 20.000 |
| Angles: | 90.000 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 89 |
| Total energy | -100.835 eV |
| Maximum force | 0.005 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 4164.011 au |
| Age | 42.552 months |
| Items | |
|---|---|
| Au_rate | 0.714 |
| E | 0.233 |
| Si_rate | 0.286 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | Au20Si8 |
| Number of atoms | 28 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | d7107fa6e10f77ad01e1fc316bdd9c42 |
| Username | yangxb |
| Volume of unit cell | 3442.401 Ang3 |