| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.001 | 3.610 | 3.621 | True |
| 2 | 3.607 | 0.001 | 3.619 | True |
| 3 | 3.609 | 3.609 | 0.000 | True |
| Lengths: | 5.113 | 5.110 | 5.104 |
| Angles: | 60.040 | 60.060 | 59.893 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 17 |
| Total energy | -135.830 eV |
| Maximum force | 0.009 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 193.766 au |
| Age | 47.161 months |
| Items | |
|---|---|
| C_rate | 0.750 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B2C12N2 |
| gap | 0.198 |
| mean_energy | 0.512 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 8a4b6268a394c6a683b67a75598f6e8b |
| Username | mse-gucc |
| Volume of unit cell | 94.278 Ang3 |