| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.024 | 3.613 | 3.613 | True |
| 2 | 3.596 | -0.006 | 3.595 | True |
| 3 | 3.596 | 3.595 | -0.006 | True |
| Lengths: | 5.109 | 5.085 | 5.085 |
| Angles: | 60.103 | 60.284 | 60.284 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 40 |
| Total energy | -139.026 eV |
| Maximum force | 0.031 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 | 2.757 |
| mean_energy | 0.266 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | b0b0008119f7e392e24da5bb9c80a74a |
| Username | mse-gucc |
| Volume of unit cell | 93.896 Ang3 |