| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.013 | 3.595 | 3.601 | True |
| 2 | 3.595 | -0.013 | 3.601 | True |
| 3 | 3.582 | 3.582 | 0.000 | True |
| Lengths: | 5.089 | 5.089 | 5.066 |
| Angles: | 60.146 | 60.146 | 60.171 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 20 |
| Total energy | -140.744 eV |
| Maximum force | 0.008 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 193.766 au |
| Age | 47.164 months |
| Items | |
|---|---|
| C_rate | 0.750 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B2C12N2 |
| gap | 2.911 |
| mean_energy | 0.205 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 5efe366ed96deba87766464f56fad509 |
| Username | mse-gucc |
| Volume of unit cell | 93.087 Ang3 |