| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.996 | 0.692 | 0.188 | True |
| 2 | 0.693 | 16.558 | 0.014 | True |
| 3 | 0.188 | 0.014 | 16.799 | True |
| Lengths: | 16.013 | 16.572 | 16.800 |
| Angles: | 89.876 | 88.687 | 85.127 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 199 |
| Total energy | -593.059 eV |
| Maximum force | 0.794 eV/Ang |
| Maximum stress on unit cell | 0.003 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.967 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 | 4ff6e9f244e9c679e757aacb054e3243 |
| Username | mse-gucc |
| Volume of unit cell | 4440.896 Ang3 |