| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.108 | -0.829 | -0.056 | True |
| 2 | -0.830 | 16.098 | -0.530 | True |
| 3 | -0.055 | -0.529 | 15.741 | True |
| Lengths: | 15.131 | 16.128 | 15.750 |
| Angles: | 93.795 | 90.305 | 96.085 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 181 |
| Total energy | -595.493 eV |
| Maximum force | 1.068 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 55.234 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 | dde54fbf75b6baa125866061c3ae42cf |
| Username | mse-gucc |
| Volume of unit cell | 3813.034 Ang3 |