| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.006 | 3.625 | 3.625 | True |
| 2 | 3.625 | -0.006 | 3.625 | True |
| 3 | 3.625 | 3.625 | -0.006 | True |
| Lengths: | 5.127 | 5.127 | 5.127 |
| Angles: | 60.106 | 60.106 | 60.106 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 124 |
| Total energy | -137.654 eV |
| Maximum force | 0.005 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 | 3.279 |
| mean_energy | 0.168 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | aaea9a0491b93017bd136d6b2012097e |
| Username | mse-gucc |
| Volume of unit cell | 95.524 Ang3 |