| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.001 | 3.631 | 3.636 | True |
| 2 | 3.635 | -0.000 | 3.635 | True |
| 3 | 3.627 | 3.622 | 0.007 | True |
| Lengths: | 5.138 | 5.141 | 5.126 |
| Angles: | 59.913 | 59.991 | 59.987 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 97 |
| Total energy | -135.302 eV |
| Maximum force | 0.008 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 | 1.925 |
| mean_energy | 0.407 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 6a4a065744edc16c1364a1132d15cc30 |
| Username | mse-gucc |
| Volume of unit cell | 95.672 Ang3 |