| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.001 | 3.621 | 3.621 | True |
| 2 | 3.618 | -0.002 | 3.622 | True |
| 3 | 3.618 | 3.622 | -0.002 | True |
| Lengths: | 5.121 | 5.120 | 5.120 |
| Angles: | 60.079 | 60.007 | 60.007 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 37 |
| Total energy | -135.294 eV |
| Maximum force | 0.010 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 194.561 au |
| Age | 5.194 years |
| Items | |
|---|---|
| C_rate | 0.625 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B3C10N3 |
| gap | 0.914 |
| mean_energy | 0.500 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 36843892b0e5c8cc9b5ce98ca889951e |
| Username | mse-gucc |
| Volume of unit cell | 94.970 Ang3 |