| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.001 | 3.605 | 3.618 | True |
| 2 | 3.605 | -0.001 | 3.618 | True |
| 3 | 3.604 | 3.604 | 0.000 | True |
| Lengths: | 5.108 | 5.108 | 5.097 |
| Angles: | 60.070 | 60.070 | 59.903 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 22 |
| Total energy | -136.400 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 | 47.164 months |
| Items | |
|---|---|
| C_rate | 0.750 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B2C12N2 |
| gap | 0.849 |
| mean_energy | 0.477 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 5812eca22e5cc9d1a311fc53826a9429 |
| Username | mse-gucc |
| Volume of unit cell | 94.075 Ang3 |