| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.005 | 3.618 | 3.609 | True |
| 2 | 3.625 | -0.010 | 3.614 | True |
| 3 | 3.619 | 3.616 | -0.004 | True |
| Lengths: | 5.110 | 5.119 | 5.116 |
| Angles: | 60.065 | 60.059 | 60.237 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 62 |
| Total energy | -136.123 eV |
| Maximum force | 0.009 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 195.356 au |
| Age | 5.134 years |
| Items | |
|---|---|
| C_rate | 0.500 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B4C8N4 |
| gap | 2.254 |
| mean_energy | 0.402 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 376ac99ca652d30f95d7f7b229e19001 |
| Username | mse-gucc |
| Volume of unit cell | 94.886 Ang3 |