| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.007 | 3.613 | 3.609 | True |
| 2 | 3.611 | -0.004 | 3.607 | True |
| 3 | 3.606 | 3.606 | 0.000 | True |
| Lengths: | 5.107 | 5.103 | 5.100 |
| Angles: | 60.021 | 60.044 | 60.143 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 30 |
| Total energy | -138.028 eV |
| Maximum force | 0.005 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 194.561 au |
| Age | 5.192 years |
| Items | |
|---|---|
| C_rate | 0.625 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B3C10N3 |
| gap | 2.078 |
| mean_energy | 0.329 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | aced53a4a9b90f9a06262616a1653dab |
| Username | mse-gucc |
| Volume of unit cell | 94.144 Ang3 |