| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.342 | 0.301 | -0.099 | True |
| 2 | 0.301 | 17.258 | 0.222 | True |
| 3 | -0.098 | 0.222 | 16.946 | True |
| Lengths: | 16.345 | 17.262 | 16.948 |
| Angles: | 88.518 | 90.664 | 87.948 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 174 |
| Total energy | -593.708 eV |
| Maximum force | 0.586 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.664 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 | 4cacc7f2ade47b9d925f0002fb8b0e5d |
| Username | mse-gucc |
| Volume of unit cell | 4776.966 Ang3 |