| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.865 | -0.040 | -0.114 | True |
| 2 | -0.040 | 18.784 | 0.175 | True |
| 3 | -0.114 | 0.175 | 19.016 | True |
| Lengths: | 18.866 | 18.785 | 19.017 |
| Angles: | 88.937 | 90.691 | 90.249 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 173 |
| Total energy | -592.382 eV |
| Maximum force | 0.533 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.285 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 | a1ad1c5b0533fb016614dafe8e4ca89a |
| Username | mse-gucc |
| Volume of unit cell | 6737.743 Ang3 |