| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.016 | 3.617 | 3.622 | True |
| 2 | 3.603 | -0.000 | 3.606 | True |
| 3 | 3.610 | 3.607 | -0.007 | True |
| Lengths: | 5.118 | 5.098 | 5.103 |
| Angles: | 60.060 | 60.247 | 60.114 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 44 |
| Total energy | -137.027 eV |
| Maximum force | 0.007 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 | 2.031 |
| mean_energy | 0.391 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 2ab400c2d92009a43349da7c2c12d2b1 |
| Username | mse-gucc |
| Volume of unit cell | 94.447 Ang3 |