| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.036 | 3.633 | 3.633 | True |
| 2 | 3.669 | -0.000 | 3.669 | True |
| 3 | 3.669 | 3.669 | 0.000 | True |
| Lengths: | 5.138 | 5.188 | 5.188 |
| Angles: | 60.000 | 59.675 | 59.675 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 55 |
| Total energy | -129.195 eV |
| Maximum force | 0.009 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 195.356 au |
| Age | 5.190 years |
| Items | |
|---|---|
| C_rate | 0.500 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B4C8N4 |
| gap | 0.455 |
| mean_energy | 0.835 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 28e8c8faf8f10208ebd843976d4df3bf |
| Username | mse-gucc |
| Volume of unit cell | 97.304 Ang3 |