| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.913 | 0.538 | 0.056 | True |
| 2 | 0.537 | 17.866 | 0.249 | True |
| 3 | 0.057 | 0.249 | 17.885 | True |
| Lengths: | 17.922 | 17.875 | 17.887 |
| Angles: | 88.401 | 89.615 | 86.557 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 101 |
| Total energy | -617.594 eV |
| Maximum force | 0.935 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.764 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 | 64eaa522bf3e4cff9704ac1b650e8505 |
| Username | mse-gucc |
| Volume of unit cell | 5717.472 Ang3 |