| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.009 | 3.623 | 3.623 | True |
| 2 | 3.623 | -0.009 | 3.623 | True |
| 3 | 3.623 | 3.623 | -0.009 | True |
| Lengths: | 5.124 | 5.124 | 5.124 |
| Angles: | 60.164 | 60.164 | 60.164 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 120 |
| Total energy | -135.897 eV |
| Maximum force | 0.008 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 196.946 au |
| Age | 5.190 years |
| Items | |
|---|---|
| C_rate | 0.250 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B6C4N6 |
| gap | 3.047 |
| mean_energy | 0.324 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 6f5daf5515223d47908c93aca782a176 |
| Username | mse-gucc |
| Volume of unit cell | 95.489 Ang3 |