| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.010 | 3.650 | 3.639 | True |
| 2 | 3.625 | 0.015 | 3.614 | True |
| 3 | 3.634 | 3.634 | 0.006 | True |
| Lengths: | 5.154 | 5.119 | 5.139 |
| Angles: | 59.766 | 59.989 | 60.051 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 78 |
| Total energy | -133.446 eV |
| Maximum force | 0.008 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 195.356 au |
| Age | 5.189 years |
| Items | |
|---|---|
| C_rate | 0.500 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B4C8N4 |
| gap | 0.717 |
| mean_energy | 0.569 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 6c868733d279630eefcbb9b2a79af802 |
| Username | mse-gucc |
| Volume of unit cell | 95.729 Ang3 |