| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.053 | 0.006 | -0.133 | True |
| 2 | 0.006 | 19.514 | -0.065 | True |
| 3 | -0.133 | -0.064 | 19.184 | True |
| Lengths: | 19.054 | 19.514 | 19.184 |
| Angles: | 90.383 | 90.795 | 89.963 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 22 |
| Total energy | -618.747 eV |
| Maximum force | 0.290 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.573 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 | 2 |
| Random (unique) ID | 6afe5b0bc887ce0159d118c351711817 |
| Username | mse-gucc |
| Volume of unit cell | 7132.046 Ang3 |