| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.049 | -0.086 | -0.045 | True |
| 2 | -0.086 | 18.792 | 0.022 | True |
| 3 | -0.045 | 0.022 | 18.906 | True |
| Lengths: | 19.049 | 18.792 | 18.906 |
| Angles: | 89.865 | 90.273 | 90.523 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 113 |
| Total energy | -593.119 eV |
| Maximum force | 0.280 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.778 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 | f047cbf5975db540a0eb0301a725adc3 |
| Username | mse-gucc |
| Volume of unit cell | 6767.178 Ang3 |