| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.000 | 3.632 | 3.635 | True |
| 2 | 3.647 | -0.017 | 3.651 | True |
| 3 | 3.633 | 3.634 | -0.002 | True |
| Lengths: | 5.139 | 5.161 | 5.138 |
| Angles: | 60.191 | 60.026 | 60.118 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 101 |
| Total energy | -132.089 eV |
| Maximum force | 0.008 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 196.151 au |
| Age | 5.134 years |
| Items | |
|---|---|
| C_rate | 0.375 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B5C6N5 |
| gap | 0.512 |
| mean_energy | 0.608 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | f5681053c4b9c1ba9a669521d8fdf06e |
| Username | mse-gucc |
| Volume of unit cell | 96.601 Ang3 |