| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.017 | 3.603 | 3.621 | True |
| 2 | 3.603 | -0.017 | 3.621 | True |
| 3 | 3.594 | 3.594 | -0.008 | True |
| Lengths: | 5.108 | 5.108 | 5.083 |
| Angles: | 60.304 | 60.304 | 60.154 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 36 |
| Total energy | -137.031 eV |
| Maximum force | 0.006 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 194.561 au |
| Age | 5.134 years |
| Items | |
|---|---|
| C_rate | 0.625 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B3C10N3 |
| gap | 1.343 |
| mean_energy | 0.391 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 5b07ba646cb99eab5abc441408079bf1 |
| Username | mse-gucc |
| Volume of unit cell | 94.316 Ang3 |