| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | -0.020 | 3.643 | 3.639 | True |
| 2 | 3.624 | -0.001 | 3.620 | True |
| 3 | 3.624 | 3.624 | 0.000 | True |
| Lengths: | 5.150 | 5.123 | 5.124 |
| Angles: | 59.988 | 60.162 | 60.227 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 83 |
| Total energy | -133.313 eV |
| Maximum force | 0.006 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 195.356 au |
| Age | 5.189 years |
| Items | |
|---|---|
| C_rate | 0.500 |
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | B4C8N4 |
| gap | 1.371 |
| mean_energy | 0.578 |
| Number of atoms | 16 |
| Periodic boundary conditions | [ True True True] |
| Random (unique) ID | c954dde65a73f47257b3a51c5554a5b0 |
| Username | mse-gucc |
| Volume of unit cell | 95.861 Ang3 |