| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.514 | 0.239 | 0.904 | True |
| 2 | 0.237 | 17.474 | 0.447 | True |
| 3 | 0.904 | 0.446 | 17.381 | True |
| Lengths: | 16.541 | 17.481 | 17.411 |
| Angles: | 87.029 | 83.869 | 88.316 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 237 |
| Total energy | -594.072 eV |
| Maximum force | 0.634 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 55.234 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 2e0d600f15ec7edb38e0feb2469acba9 |
| Username | mse-gucc |
| Volume of unit cell | 4997.413 Ang3 |