| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 14.794 | 0.000 | 0.000 | True |
| 2 | 0.000 | 6.047 | 0.032 | True |
| 3 | 0.000 | 1.735 | 20.671 | True |
| Lengths: | 14.794 | 6.047 | 20.744 |
| Angles: | 84.903 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 4 |
| Total energy | -262.002 eV |
| Maximum force | 0.333 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 454.020 au |
| Age | 52.340 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B42 |
| Number of atoms | 42 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | a613d2bc4209ecb3368804ebc8a3270b |
| Username | hecc |
| Volume of unit cell | 1848.329 Ang3 |