| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.028 | 3.635 | 3.635 | True |
| 2 | 3.607 | -0.000 | 3.607 | True |
| 3 | 3.607 | 3.607 | 0.000 | True |
| Lengths: | 5.140 | 5.101 | 5.101 |
| Angles: | 60.000 | 60.253 | 60.253 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 73 |
| Total energy | -136.723 eV |
| Maximum force | 0.008 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 195.356 au |
| Age | 5.192 years |
| Items | |
|---|---|
| C_rate | 0.500 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B4C8N4 |
| gap | 2.767 |
| mean_energy | 0.364 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 15837c2e963746edc3674f193dd7948c |
| Username | mse-gucc |
| Volume of unit cell | 94.945 Ang3 |