| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 21.986 | 0.000 | 0.000 | True |
| 2 | 0.000 | 6.045 | -0.009 | True |
| 3 | 0.000 | 1.611 | 10.950 | True |
| Lengths: | 21.986 | 6.045 | 11.068 |
| Angles: | 81.716 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 7 |
| Total energy | -137.168 eV |
| Maximum force | 0.323 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 237.820 au |
| Age | 52.336 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B22 |
| Number of atoms | 22 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 1439d0c13a89fc250d2e6928df05aea3 |
| Username | hecc |
| Volume of unit cell | 1455.555 Ang3 |