| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.002 | 3.614 | 3.625 | True |
| 2 | 3.601 | 0.009 | 3.613 | True |
| 3 | 3.609 | 3.611 | 0.001 | True |
| Lengths: | 5.119 | 5.101 | 5.105 |
| Angles: | 59.977 | 60.050 | 59.834 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 11 |
| Total energy | -136.562 eV |
| Maximum force | 0.007 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 193.766 au |
| Age | 47.163 months |
| Items | |
|---|---|
| C_rate | 0.750 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B2C12N2 |
| gap | 0.279 |
| mean_energy | 0.466 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 68aaeaf59e4130a180bef7a2416d6c29 |
| Username | mse-gucc |
| Volume of unit cell | 94.158 Ang3 |