| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.009 | 3.613 | 3.611 | True |
| 2 | 3.612 | -0.007 | 3.610 | True |
| 3 | 3.605 | 3.605 | -0.001 | True |
| Lengths: | 5.108 | 5.107 | 5.099 |
| Angles: | 60.072 | 60.079 | 60.160 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 52 |
| Total energy | -137.604 eV |
| Maximum force | 0.009 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 | 1.847 |
| mean_energy | 0.355 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | a8f74501a83f301498375bb839eb1e85 |
| Username | mse-gucc |
| Volume of unit cell | 94.269 Ang3 |