| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.004 | 3.600 | 3.623 | True |
| 2 | 3.608 | -0.002 | 3.629 | True |
| 3 | 3.608 | 3.606 | -0.002 | True |
| Lengths: | 5.108 | 5.117 | 5.101 |
| Angles: | 60.111 | 60.096 | 59.779 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 32 |
| Total energy | -136.981 eV |
| Maximum force | 0.007 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 194.561 au |
| Age | 5.134 years |
| Items | |
|---|---|
| C_rate | 0.625 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B3C10N3 |
| gap | 1.899 |
| mean_energy | 0.394 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 22f6ccc94954db8e13a28a4fbd920bda |
| Username | mse-gucc |
| Volume of unit cell | 94.271 Ang3 |