| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.016 | 3.628 | 3.618 | True |
| 2 | 3.615 | 0.000 | 3.602 | True |
| 3 | 3.622 | 3.619 | -0.007 | True |
| Lengths: | 5.124 | 5.103 | 5.120 |
| Angles: | 59.988 | 60.167 | 60.248 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 67 |
| Total energy | -136.185 eV |
| Maximum force | 0.006 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 195.356 au |
| Age | 5.190 years |
| Items | |
|---|---|
| C_rate | 0.500 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B4C8N4 |
| gap | 1.919 |
| mean_energy | 0.398 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 84c74d809cdf6e7ea9f9128b956cea49 |
| Username | mse-gucc |
| Volume of unit cell | 94.963 Ang3 |