| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.428 | 0.042 | -0.032 | True |
| 2 | 0.043 | 19.487 | 0.178 | True |
| 3 | -0.032 | 0.178 | 19.500 | True |
| Lengths: | 19.428 | 19.488 | 19.501 |
| Angles: | 88.954 | 90.186 | 89.750 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 117 |
| Total energy | -614.824 eV |
| Maximum force | 0.324 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.763 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 61b9e0c00ab0dee5b5faebc4cea3fe0a |
| Username | mse-gucc |
| Volume of unit cell | 7381.713 Ang3 |