| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.007 | 3.604 | 3.610 | True |
| 2 | 3.604 | -0.007 | 3.610 | True |
| 3 | 3.596 | 3.596 | 0.001 | True |
| Lengths: | 5.101 | 5.101 | 5.085 |
| Angles: | 60.085 | 60.085 | 60.069 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 5 |
| Total energy | -138.203 eV |
| Maximum force | 0.004 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 193.766 au |
| Age | 47.163 months |
| Items | |
|---|---|
| C_rate | 0.750 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B2C12N2 |
| gap | 1.613 |
| mean_energy | 0.364 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 3c75c0d926160da61c88075311e9231f |
| Username | mse-gucc |
| Volume of unit cell | 93.729 Ang3 |