| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.027 | 3.613 | 3.613 | True |
| 2 | 3.640 | -0.000 | 3.640 | True |
| 3 | 3.640 | 3.640 | 0.000 | True |
| Lengths: | 5.109 | 5.148 | 5.148 |
| Angles: | 60.000 | 59.750 | 59.750 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 26 |
| Total energy | -133.654 eV |
| Maximum force | 0.015 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 | 0.802 |
| mean_energy | 0.602 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 4ae5a22af32e9312797dcf1684ac31c3 |
| Username | mse-gucc |
| Volume of unit cell | 95.380 Ang3 |