| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 21.972 | 0.000 | 0.000 | True |
| 2 | 0.000 | 6.036 | -0.011 | True |
| 3 | 0.000 | 1.605 | 10.966 | True |
| Lengths: | 21.972 | 6.036 | 11.082 |
| Angles: | 81.781 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 8 |
| Total energy | -136.877 eV |
| Maximum force | 0.543 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 237.820 au |
| Age | 52.337 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 | e16d9b447170ce9f2ec52c338fff2fdc |
| Username | hecc |
| Volume of unit cell | 1454.769 Ang3 |