| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.004 | 3.632 | 3.632 | True |
| 2 | 3.621 | 0.005 | 3.623 | True |
| 3 | 3.621 | 3.623 | 0.005 | True |
| Lengths: | 5.137 | 5.122 | 5.122 |
| Angles: | 59.920 | 59.975 | 59.975 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 102 |
| Total energy | -136.661 eV |
| Maximum force | 0.010 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 | 2.486 |
| mean_energy | 0.322 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | b0dc58290a74601f4a35c0718a06aad1 |
| Username | mse-gucc |
| Volume of unit cell | 95.202 Ang3 |