| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.598 | -0.600 | -0.138 | True |
| 2 | -0.599 | 15.892 | -0.196 | True |
| 3 | -0.138 | -0.196 | 15.493 | True |
| Lengths: | 17.609 | 15.904 | 15.495 |
| Angles: | 91.412 | 90.935 | 94.102 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 8 |
| Total energy | -597.862 eV |
| Maximum force | 0.877 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.659 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 | f9e90b133660868e3b161a38c08f3a32 |
| Username | mse-gucc |
| Volume of unit cell | 4326.471 Ang3 |