| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.007 | 3.629 | 3.631 | True |
| 2 | 3.645 | -0.009 | 3.647 | True |
| 3 | 3.636 | 3.636 | 0.000 | True |
| Lengths: | 5.133 | 5.156 | 5.142 |
| Angles: | 60.094 | 59.947 | 60.003 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 105 |
| Total energy | -133.527 eV |
| Maximum force | 0.007 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 196.151 au |
| Age | 47.623 months |
| Items | |
|---|---|
| C_rate | 0.375 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B5C6N5 |
| gap | 0.901 |
| mean_energy | 0.518 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | acdda55a8de87c24ec1f56472531e32b |
| Username | mse-gucc |
| Volume of unit cell | 96.260 Ang3 |