| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 0.010 | 3.612 | 3.612 | True |
| 2 | 3.623 | -0.000 | 3.623 | True |
| 3 | 3.622 | 3.622 | 0.000 | True |
| Lengths: | 5.108 | 5.123 | 5.123 |
| Angles: | 60.005 | 59.908 | 59.911 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 25 |
| Total energy | -136.205 eV |
| Maximum force | 0.005 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 194.561 au |
| Age | 47.164 months |
| Items | |
|---|---|
| C_rate | 0.625 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B3C10N3 |
| gap | 1.480 |
| mean_energy | 0.443 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | 19f82aa9cbcac24177dd46be5cacf363 |
| Username | mse-gucc |
| Volume of unit cell | 94.679 Ang3 |