| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 14.901 | 0.000 | 0.000 | True |
| 2 | 0.000 | 6.052 | -0.029 | True |
| 3 | 0.000 | 2.901 | 26.371 | True |
| Lengths: | 14.901 | 6.052 | 26.530 |
| Angles: | 83.993 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 13 |
| Total energy | -337.635 eV |
| Maximum force | 0.277 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 583.740 au |
| Age | 52.336 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 | c5e32bed08d2969f7eef851fe527be14 |
| Username | hecc |
| Volume of unit cell | 2379.258 Ang3 |