| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.003 | 3.611 | 3.626 | True |
| 2 | 3.609 | -0.000 | 3.623 | True |
| 3 | 3.612 | 3.611 | -0.003 | True |
| Lengths: | 5.117 | 5.114 | 5.107 |
| Angles: | 60.089 | 60.134 | 59.891 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 54 |
| Total energy | -135.972 eV |
| Maximum force | 0.006 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 194.561 au |
| Age | 5.134 years |
| Items | |
|---|---|
| C_rate | 0.625 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B3C10N3 |
| gap | 1.996 |
| mean_energy | 0.457 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 6df72d970065d1c843eae4273b3f5221 |
| Username | mse-gucc |
| Volume of unit cell | 94.593 Ang3 |