| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.392 | -0.268 | 0.055 | True |
| 2 | -0.268 | 18.715 | 0.078 | True |
| 3 | 0.056 | 0.078 | 18.470 | True |
| Lengths: | 19.394 | 18.717 | 18.471 |
| Angles: | 89.521 | 89.668 | 91.612 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 60 |
| Total energy | -587.725 eV |
| Maximum force | 0.637 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.934 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 | 2 |
| Random (unique) ID | 4c138bba2f65cdf44ace8e4342420377 |
| Username | mse-gucc |
| Volume of unit cell | 6701.678 Ang3 |