| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.010 | 3.642 | 3.638 | True |
| 2 | 3.623 | 0.009 | 3.619 | True |
| 3 | 3.632 | 3.632 | 0.000 | True |
| Lengths: | 5.148 | 5.121 | 5.136 |
| Angles: | 59.901 | 60.077 | 60.050 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 98 |
| Total energy | -134.826 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 | 2.427 |
| mean_energy | 0.437 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 49e7a2b96d005731cba042f6238f1357 |
| Username | mse-gucc |
| Volume of unit cell | 95.758 Ang3 |