| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.745 | -0.016 | 0.006 | True |
| 2 | -0.016 | 19.687 | -0.043 | True |
| 3 | 0.006 | -0.043 | 19.607 | True |
| Lengths: | 19.745 | 19.687 | 19.607 |
| Angles: | 90.253 | 89.967 | 90.093 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 190 |
| Total energy | -594.325 eV |
| Maximum force | 0.109 eV/Ang |
| Maximum stress on unit cell | 0.000 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 | 341161ed7aa3ed04e938e8d49349a927 |
| Username | mse-gucc |
| Volume of unit cell | 7621.585 Ang3 |