| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.012 | 3.637 | 3.637 | True |
| 2 | 3.623 | 0.000 | 3.625 | True |
| 3 | 3.623 | 3.625 | 0.000 | True |
| Lengths: | 5.143 | 5.125 | 5.125 |
| Angles: | 60.009 | 60.102 | 60.102 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 60 |
| Total energy | -133.917 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 | 5.134 years |
| Items | |
|---|---|
| C_rate | 0.500 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B4C8N4 |
| gap | 0.681 |
| mean_energy | 0.540 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 34b6bf10134df3bd860a81924334cf1c |
| Username | mse-gucc |
| Volume of unit cell | 95.674 Ang3 |