| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.000 | 3.637 | 3.645 | True |
| 2 | 3.625 | 0.013 | 3.632 | True |
| 3 | 3.638 | 3.638 | 0.000 | True |
| Lengths: | 5.149 | 5.131 | 5.145 |
| Angles: | 59.912 | 60.029 | 59.810 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 116 |
| Total energy | -135.209 eV |
| Maximum force | 0.005 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 196.946 au |
| Age | 5.190 years |
| Items | |
|---|---|
| C_rate | 0.250 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B6C4N6 |
| gap | 1.723 |
| mean_energy | 0.367 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | bb3b8e732395ac98436fe3794023880b |
| Username | mse-gucc |
| Volume of unit cell | 95.936 Ang3 |