| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 8.085 | 0.000 | 0.000 | True |
| 2 | 0.000 | 8.894 | 0.000 | True |
| 3 | 0.000 | 0.000 | 20.000 | True |
| Lengths: | 8.085 | 8.894 | 20.000 |
| Angles: | 90.000 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 143 |
| Total energy | -43.744 eV |
| Maximum force | 0.008 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 1688.073 au |
| Age | 43.862 months |
| Items | |
|---|---|
| Au_rate | 0.667 |
| E | 0.295 |
| Si_rate | 0.333 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | Au8Si4 |
| Number of atoms | 12 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | e3fb2104886cc215e0eaa3a6cfcc65c4 |
| Username | yangxb |
| Volume of unit cell | 1438.174 Ang3 |