| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.365 | 0.000 | 0.660 | True |
| 2 | 0.000 | 18.049 | 0.000 | True |
| 3 | 0.660 | 0.000 | 16.679 | True |
| Lengths: | 17.377 | 18.049 | 16.692 |
| Angles: | 90.000 | 85.558 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 41 |
| Total energy | -594.638 eV |
| Maximum force | 0.596 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.654 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 | 984ef30e86a4921de85e91e82e482618 |
| Username | mse-gucc |
| Volume of unit cell | 5219.566 Ang3 |