| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.001 | 3.631 | 3.612 | True |
| 2 | 3.631 | 0.001 | 3.612 | True |
| 3 | 3.632 | 3.632 | 0.000 | True |
| Lengths: | 5.122 | 5.122 | 5.136 |
| Angles: | 59.904 | 59.904 | 60.157 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 76 |
| Total energy | -135.254 eV |
| Maximum force | 0.006 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 | 1.901 |
| mean_energy | 0.456 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | bf19e52a80d9c7eb74dbb24d0718a323 |
| Username | mse-gucc |
| Volume of unit cell | 95.244 Ang3 |