| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.013 | 3.638 | 3.625 | True |
| 2 | 3.643 | 0.007 | 3.630 | True |
| 3 | 3.640 | 3.641 | 0.010 | True |
| Lengths: | 5.136 | 5.143 | 5.148 |
| Angles: | 59.785 | 59.730 | 59.937 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 87 |
| Total energy | -133.439 eV |
| Maximum force | 0.009 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 | 0.905 |
| mean_energy | 0.570 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 5c21f393c7cf881ae2e5daf7eb93d95b |
| Username | mse-gucc |
| Volume of unit cell | 95.772 Ang3 |