| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.529 | 0.019 | -0.039 | True |
| 2 | 0.019 | 17.688 | 0.191 | True |
| 3 | -0.038 | 0.191 | 16.554 | True |
| Lengths: | 17.529 | 17.689 | 16.555 |
| Angles: | 88.722 | 90.259 | 89.880 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 89 |
| Total energy | -593.226 eV |
| Maximum force | 0.842 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.665 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 | 8f19adf3386de6c66e9823b7c14bcddd |
| Username | mse-gucc |
| Volume of unit cell | 5132.158 Ang3 |