| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.019 | 3.623 | 3.623 | True |
| 2 | 3.642 | -0.000 | 3.642 | True |
| 3 | 3.642 | 3.642 | 0.000 | True |
| Lengths: | 5.124 | 5.151 | 5.151 |
| Angles: | 60.001 | 59.826 | 59.840 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 48 |
| Total energy | -132.310 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 | 47.626 months |
| Items | |
|---|---|
| C_rate | 0.625 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B3C10N3 |
| gap | 0.123 |
| mean_energy | 0.686 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | f0ac128ec8d51326843cdd23de631d0b |
| Username | mse-gucc |
| Volume of unit cell | 95.874 Ang3 |