| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 4.212 | -4.317 | 0.000 | True |
| 2 | 4.212 | 4.317 | 0.000 | True |
| 3 | 0.000 | 0.000 | 21.984 | True |
| Lengths: | 6.032 | 6.032 | 21.984 |
| Angles: | 90.000 | 90.000 | 91.421 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 6 |
| Total energy | -74.778 eV |
| Maximum force | 0.808 eV/Ang |
| Maximum stress on unit cell | 0.003 eV/Ang3 |
| Sum of atomic masses in unit cell | 129.720 au |
| Age | 5.051 years |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B12 |
| Number of atoms | 12 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | ea09650ac9b1872227b1c1b43c862c8f |
| Username | hecc |
| Volume of unit cell | 799.518 Ang3 |