| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.007 | 3.620 | 3.641 | True |
| 2 | 3.606 | 0.003 | 3.631 | True |
| 3 | 3.602 | 3.606 | 0.007 | True |
| Lengths: | 5.134 | 5.118 | 5.097 |
| Angles: | 60.039 | 60.076 | 59.825 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 53 |
| Total energy | -135.632 eV |
| Maximum force | 0.007 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 194.561 au |
| Age | 5.134 years |
| Items | |
|---|---|
| C_rate | 0.625 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B3C10N3 |
| gap | 0.969 |
| mean_energy | 0.479 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 4edeeb16fee688d56e68eb77951ce5ff |
| Username | mse-gucc |
| Volume of unit cell | 94.661 Ang3 |