| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.004 | 3.637 | 3.637 | True |
| 2 | 3.622 | 0.007 | 3.627 | True |
| 3 | 3.622 | 3.627 | 0.007 | True |
| Lengths: | 5.144 | 5.125 | 5.125 |
| Angles: | 59.921 | 59.948 | 59.948 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 29 |
| Total energy | -133.096 eV |
| Maximum force | 0.010 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 | 0.561 |
| mean_energy | 0.637 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 93769b3d80f1b555407406cc479b2c51 |
| Username | mse-gucc |
| Volume of unit cell | 95.419 Ang3 |