| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 14.987 | 0.000 | 0.000 | True |
| 2 | 0.000 | 6.053 | -0.028 | True |
| 3 | 0.000 | 2.906 | 26.360 | True |
| Lengths: | 14.987 | 6.053 | 26.520 |
| Angles: | 83.973 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 11 |
| Total energy | -337.609 eV |
| Maximum force | 0.258 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 583.740 au |
| Age | 52.337 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B54 |
| Number of atoms | 54 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 1fdf417a18161e467b3b694bfa564908 |
| Username | hecc |
| Volume of unit cell | 2392.389 Ang3 |