| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.003 | 3.641 | 3.651 | True |
| 2 | 3.630 | 0.010 | 3.643 | True |
| 3 | 3.639 | 3.642 | 0.002 | True |
| Lengths: | 5.156 | 5.143 | 5.148 |
| Angles: | 59.967 | 59.984 | 59.778 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 117 |
| Total energy | -133.727 eV |
| Maximum force | 0.007 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 196.946 au |
| Age | 5.190 years |
| Items | |
|---|---|
| C_rate | 0.250 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B6C4N6 |
| gap | 1.464 |
| mean_energy | 0.460 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | f33e2c6761987a759ef57ab55947e8c6 |
| Username | mse-gucc |
| Volume of unit cell | 96.337 Ang3 |