| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.001 | 3.634 | 3.634 | True |
| 2 | 3.632 | -0.000 | 3.632 | True |
| 3 | 3.632 | 3.632 | 0.000 | True |
| Lengths: | 5.139 | 5.137 | 5.137 |
| Angles: | 60.000 | 60.011 | 60.011 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 125 |
| Total energy | -136.202 eV |
| Maximum force | 0.007 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 197.741 au |
| Age | 5.134 years |
| Items | |
|---|---|
| C_rate | 0.125 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B7C2N7 |
| gap | 3.081 |
| mean_energy | 0.259 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 97aae93a98643e3b115cf82e3a520a77 |
| Username | mse-gucc |
| Volume of unit cell | 95.905 Ang3 |