| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.012 | 3.626 | 3.627 | True |
| 2 | 3.623 | -0.009 | 3.624 | True |
| 3 | 3.617 | 3.616 | -0.002 | True |
| Lengths: | 5.129 | 5.125 | 5.114 |
| Angles: | 60.097 | 60.134 | 60.174 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 99 |
| Total energy | -136.201 eV |
| Maximum force | 0.009 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 | 2.234 |
| mean_energy | 0.351 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | c8c00c71f8ccc8f3fc750ca24819a21a |
| Username | mse-gucc |
| Volume of unit cell | 95.341 Ang3 |