| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.023 | 3.629 | 3.629 | True |
| 2 | 3.653 | -0.000 | 3.653 | True |
| 3 | 3.653 | 3.653 | 0.000 | True |
| Lengths: | 5.133 | 5.166 | 5.166 |
| Angles: | 60.000 | 59.788 | 59.788 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 100 |
| Total energy | -132.356 eV |
| Maximum force | 0.005 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 | 0.766 |
| mean_energy | 0.591 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 52d9b98c3d38401ebb89125988e428c4 |
| Username | mse-gucc |
| Volume of unit cell | 96.540 Ang3 |