| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.007 | 3.585 | 3.585 | True |
| 2 | 3.585 | -0.007 | 3.585 | True |
| 3 | 3.585 | 3.585 | -0.007 | True |
| Lengths: | 5.070 | 5.070 | 5.070 |
| Angles: | 60.127 | 60.127 | 60.127 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 3 |
| Total energy | -141.927 eV |
| Maximum force | 0.009 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 192.971 au |
| Age | 47.165 months |
| Items | |
|---|---|
| C_rate | 0.875 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | BC14N |
| gap | 2.395 |
| mean_energy | 0.177 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 430645af93902daf3f9599aa1593ee9a |
| Username | mse-gucc |
| Volume of unit cell | 92.392 Ang3 |