| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.005 | 3.605 | 3.605 | True |
| 2 | 3.635 | -0.017 | 3.617 | True |
| 3 | 3.635 | 3.617 | -0.017 | True |
| Lengths: | 5.099 | 5.128 | 5.128 |
| Angles: | 60.153 | 60.286 | 60.286 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 111 |
| Total energy | -135.660 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 | 47.627 months |
| Items | |
|---|---|
| C_rate | 0.375 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B5C6N5 |
| gap | 1.851 |
| mean_energy | 0.385 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | eed4bda81d8c3329a7964164a5b2c1f6 |
| Username | mse-gucc |
| Volume of unit cell | 95.336 Ang3 |