| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.005 | 3.625 | 3.622 | True |
| 2 | 3.632 | -0.013 | 3.630 | True |
| 3 | 3.619 | 3.620 | -0.000 | True |
| Lengths: | 5.124 | 5.135 | 5.119 |
| Angles: | 60.111 | 60.032 | 60.182 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 41 |
| Total energy | -133.536 eV |
| Maximum force | 0.010 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 194.561 au |
| Age | 5.194 years |
| Items | |
|---|---|
| C_rate | 0.625 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B3C10N3 |
| gap | 0.061 |
| mean_energy | 0.610 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 995eeb771e2c2752016406e96b36d838 |
| Username | mse-gucc |
| Volume of unit cell | 95.462 Ang3 |