| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.003 | 3.619 | 3.619 | True |
| 2 | 3.619 | 0.002 | 3.620 | True |
| 3 | 3.622 | 3.622 | 0.000 | True |
| Lengths: | 5.118 | 5.119 | 5.122 |
| Angles: | 59.981 | 59.977 | 59.955 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 38 |
| Total energy | -135.610 eV |
| Maximum force | 0.006 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 | 1.235 |
| mean_energy | 0.480 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 423ea3ef0034d0a3a5cf42b6fd43fecf |
| Username | mse-gucc |
| Volume of unit cell | 94.810 Ang3 |