| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.885 | 0.021 | -0.295 | True |
| 2 | 0.021 | 18.890 | 0.200 | True |
| 3 | -0.295 | 0.200 | 18.247 | True |
| Lengths: | 18.887 | 18.891 | 18.250 |
| Angles: | 88.766 | 91.823 | 89.880 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 74 |
| Total energy | -596.265 eV |
| Maximum force | 0.441 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.647 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 | fdba235e9b0778c7308d99b7af1b45a8 |
| Username | mse-gucc |
| Volume of unit cell | 6506.858 Ang3 |