| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.000 | 3.636 | 3.636 | True |
| 2 | 3.641 | 0.010 | 3.626 | True |
| 3 | 3.641 | 3.626 | 0.010 | True |
| Lengths: | 5.142 | 5.138 | 5.138 |
| Angles: | 59.673 | 59.976 | 59.976 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 110 |
| Total energy | -134.241 eV |
| Maximum force | 0.004 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 196.151 au |
| Age | 5.136 years |
| Items | |
|---|---|
| C_rate | 0.375 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B5C6N5 |
| gap | 1.683 |
| mean_energy | 0.474 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | f56a37c76d0050b163d3534a261d4c49 |
| Username | mse-gucc |
| Volume of unit cell | 95.728 Ang3 |