| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.013 | 3.614 | 3.605 | True |
| 2 | 3.614 | -0.013 | 3.605 | True |
| 3 | 3.611 | 3.611 | -0.010 | True |
| Lengths: | 5.105 | 5.105 | 5.106 |
| Angles: | 60.166 | 60.166 | 60.321 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 95 |
| Total energy | -137.579 eV |
| Maximum force | 0.007 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 195.356 au |
| Age | 5.192 years |
| Items | |
|---|---|
| C_rate | 0.500 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B4C8N4 |
| gap | 2.464 |
| mean_energy | 0.311 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | bb4c583a55ad403e2c065b5761841f82 |
| Username | mse-gucc |
| Volume of unit cell | 94.554 Ang3 |