| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.000 | 3.594 | 3.594 | True |
| 2 | 3.594 | -0.000 | 3.594 | True |
| 3 | 3.594 | 3.594 | 0.000 | True |
| Lengths: | 5.082 | 5.082 | 5.082 |
| Angles: | 60.000 | 60.000 | 60.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 2 |
| Total energy | -140.331 eV |
| Maximum force | 0.002 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 192.971 au |
| Age | 47.165 months |
| Items | |
|---|---|
| C_rate | 0.875 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | BC14N |
| gap | 1.381 |
| mean_energy | 0.277 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 3617d9667e7ec6ed099c57279c7916d1 |
| Username | mse-gucc |
| Volume of unit cell | 92.808 Ang3 |