| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.007 | 3.629 | 3.640 | True |
| 2 | 3.629 | 0.007 | 3.640 | True |
| 3 | 3.636 | 3.636 | 0.000 | True |
| Lengths: | 5.140 | 5.140 | 5.141 |
| Angles: | 59.991 | 59.991 | 59.779 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 123 |
| Total energy | -135.591 eV |
| Maximum force | 0.009 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 196.946 au |
| Age | 5.190 years |
| Items | |
|---|---|
| C_rate | 0.250 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B6C4N6 |
| gap | 2.702 |
| mean_energy | 0.343 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | b3d71362d46ffd1a9010fb614ee33229 |
| Username | mse-gucc |
| Volume of unit cell | 95.877 Ang3 |