| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.010 | 3.635 | 3.628 | True |
| 2 | 3.623 | 0.005 | 3.613 | True |
| 3 | 3.628 | 3.625 | 0.000 | True |
| Lengths: | 5.135 | 5.117 | 5.128 |
| Angles: | 59.893 | 60.069 | 60.122 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 77 |
| Total energy | -134.815 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 | 5.134 years |
| Items | |
|---|---|
| C_rate | 0.500 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B4C8N4 |
| gap | 1.135 |
| mean_energy | 0.484 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 94d20a161e2e7b05147868774ece7c14 |
| Username | mse-gucc |
| Volume of unit cell | 95.340 Ang3 |