| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.007 | 3.611 | 3.612 | True |
| 2 | 3.629 | -0.008 | 3.627 | True |
| 3 | 3.621 | 3.618 | 0.000 | True |
| Lengths: | 5.108 | 5.131 | 5.118 |
| Angles: | 60.049 | 59.952 | 60.008 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 49 |
| Total energy | -135.304 eV |
| Maximum force | 0.009 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 194.561 au |
| Age | 5.134 years |
| Items | |
|---|---|
| C_rate | 0.625 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B3C10N3 |
| gap | 0.820 |
| mean_energy | 0.499 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | e6f5169cbf80e62299c8e653f2929f2e |
| Username | mse-gucc |
| Volume of unit cell | 94.859 Ang3 |