| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.201 | 0.000 | -0.217 | True |
| 2 | 0.000 | 18.686 | 0.000 | True |
| 3 | -0.218 | 0.000 | 17.708 | True |
| Lengths: | 17.203 | 18.686 | 17.710 |
| Angles: | 90.000 | 91.429 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 147 |
| Total energy | -596.400 eV |
| Maximum force | 0.837 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.792 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 | 2 |
| Random (unique) ID | 19e5541949c19dd1c4ad4adba5ed0f73 |
| Username | mse-gucc |
| Volume of unit cell | 5691.049 Ang3 |