| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.608 | 0.011 | 0.024 | True |
| 2 | 0.011 | 19.519 | -0.052 | True |
| 3 | 0.024 | -0.052 | 19.596 | True |
| Lengths: | 19.608 | 19.519 | 19.596 |
| Angles: | 90.304 | 89.861 | 89.936 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 221 |
| Total energy | -594.631 eV |
| Maximum force | 0.084 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | 516b86f294ce8dd805cff2483b6d6a22 |
| Username | mse-gucc |
| Volume of unit cell | 7499.958 Ang3 |