| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.016 | 3.619 | 3.618 | True |
| 2 | 3.634 | 0.001 | 3.633 | True |
| 3 | 3.635 | 3.635 | 0.000 | True |
| Lengths: | 5.117 | 5.139 | 5.140 |
| Angles: | 59.988 | 59.852 | 59.860 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 43 |
| Total energy | -133.286 eV |
| Maximum force | 0.009 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 194.561 au |
| Age | 5.196 years |
| Items | |
|---|---|
| C_rate | 0.625 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B3C10N3 |
| gap | 0.691 |
| mean_energy | 0.625 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 1805adc981c37fac13a325c0bd25ef71 |
| Username | mse-gucc |
| Volume of unit cell | 95.360 Ang3 |