| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.016 | 3.634 | 3.634 | True |
| 2 | 3.618 | -0.000 | 3.618 | True |
| 3 | 3.618 | 3.618 | 0.000 | True |
| Lengths: | 5.139 | 5.117 | 5.117 |
| Angles: | 60.000 | 60.144 | 60.144 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 112 |
| Total energy | -136.282 eV |
| Maximum force | 0.005 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 196.151 au |
| Age | 5.134 years |
| Items | |
|---|---|
| C_rate | 0.375 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B5C6N5 |
| gap | 1.917 |
| mean_energy | 0.346 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 2621ca125ddc0596575b6e4849776ca6 |
| Username | mse-gucc |
| Volume of unit cell | 95.352 Ang3 |