| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.000 | 3.613 | 3.618 | True |
| 2 | 3.613 | 0.000 | 3.618 | True |
| 3 | 3.613 | 3.613 | 0.000 | True |
| Lengths: | 5.113 | 5.113 | 5.110 |
| Angles: | 60.020 | 60.020 | 59.948 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 12 |
| Total energy | -135.205 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 | 47.162 months |
| Items | |
|---|---|
| C_rate | 0.750 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B2C12N2 |
| gap | 0.006 |
| mean_energy | 0.551 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 79dd94f2957e711edb950aba837ec091 |
| Username | mse-gucc |
| Volume of unit cell | 94.468 Ang3 |