| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.023 | 3.647 | 3.638 | True |
| 2 | 3.611 | 0.012 | 3.603 | True |
| 3 | 3.624 | 3.624 | 0.000 | True |
| Lengths: | 5.151 | 5.101 | 5.124 |
| Angles: | 59.849 | 60.173 | 60.180 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 91 |
| Total energy | -134.906 eV |
| Maximum force | 0.007 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 195.356 au |
| Age | 5.194 years |
| Items | |
|---|---|
| C_rate | 0.500 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B4C8N4 |
| gap | 1.008 |
| mean_energy | 0.478 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | d312f6709824a676cc509a8a7303c740 |
| Username | mse-gucc |
| Volume of unit cell | 95.366 Ang3 |