| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.017 | 3.612 | 3.612 | True |
| 2 | 3.612 | -0.017 | 3.612 | True |
| 3 | 3.612 | 3.612 | -0.017 | True |
| Lengths: | 5.108 | 5.108 | 5.108 |
| Angles: | 60.309 | 60.309 | 60.309 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 58 |
| Total energy | -136.797 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 | 2.257 |
| mean_energy | 0.360 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 37092a706251bc5beba92b950ee2e43e |
| Username | mse-gucc |
| Volume of unit cell | 94.886 Ang3 |