| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 14.980 | 0.000 | 0.000 | True |
| 2 | 0.000 | 6.040 | 0.034 | True |
| 3 | 0.000 | 1.030 | 17.808 | True |
| Lengths: | 14.980 | 6.040 | 17.837 |
| Angles: | 86.366 | 90.000 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 2 |
| Total energy | -224.231 eV |
| Maximum force | 0.343 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 389.160 au |
| Age | 52.336 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B36 |
| Number of atoms | 36 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | d358f6588714f320a8709077d3405fdf |
| Username | hecc |
| Volume of unit cell | 1610.767 Ang3 |