| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.014 | 3.610 | 3.628 | True |
| 2 | 3.610 | -0.014 | 3.628 | True |
| 3 | 3.599 | 3.599 | -0.003 | True |
| Lengths: | 5.118 | 5.118 | 5.090 |
| Angles: | 60.236 | 60.236 | 60.090 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 50 |
| Total energy | -135.624 eV |
| Maximum force | 0.007 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 | 1.110 |
| mean_energy | 0.479 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | ca0cc9f2a0b8b0db7665eb7f4f93f8ee |
| Username | mse-gucc |
| Volume of unit cell | 94.677 Ang3 |