| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.013 | 3.630 | 3.627 | True |
| 2 | 3.626 | -0.008 | 3.622 | True |
| 3 | 3.617 | 3.617 | 0.000 | True |
| Lengths: | 5.131 | 5.125 | 5.116 |
| Angles: | 60.061 | 60.102 | 60.226 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 24 |
| Total energy | -133.253 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 | 47.162 months |
| Items | |
|---|---|
| C_rate | 0.625 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B3C10N3 |
| gap | 0.018 |
| mean_energy | 0.627 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | d4ed8b80ee834d98905b34604fab81c1 |
| Username | mse-gucc |
| Volume of unit cell | 95.409 Ang3 |