| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.004 | 3.614 | 3.618 | True |
| 2 | 3.640 | -0.004 | 3.618 | True |
| 3 | 3.639 | 3.613 | -0.003 | True |
| Lengths: | 5.114 | 5.132 | 5.128 |
| Angles: | 59.849 | 60.203 | 60.160 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 103 |
| Total energy | -135.607 eV |
| Maximum force | 0.006 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 196.151 au |
| Age | 5.134 years |
| Items | |
|---|---|
| C_rate | 0.375 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B5C6N5 |
| gap | 2.401 |
| mean_energy | 0.388 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 8292412295dbf418ecd7f913a8338a06 |
| Username | mse-gucc |
| Volume of unit cell | 95.305 Ang3 |