| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.007 | 3.649 | 3.649 | True |
| 2 | 3.642 | -0.000 | 3.642 | True |
| 3 | 3.642 | 3.642 | 0.000 | True |
| Lengths: | 5.161 | 5.151 | 5.151 |
| Angles: | 60.000 | 60.067 | 60.067 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 71 |
| Total energy | -129.445 eV |
| Maximum force | 0.007 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 195.356 au |
| Age | 5.191 years |
| Items | |
|---|---|
| C_rate | 0.500 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B4C8N4 |
| gap | 0.518 |
| mean_energy | 0.819 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 1e9d539b7acae73d9bd5d829db9a34d8 |
| Username | mse-gucc |
| Volume of unit cell | 96.913 Ang3 |