| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.653 | 0.414 | 0.282 | True |
| 2 | 0.414 | 17.558 | 0.394 | True |
| 3 | 0.282 | 0.394 | 17.254 | True |
| Lengths: | 17.660 | 17.567 | 17.261 |
| Angles: | 87.388 | 88.121 | 87.289 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 188 |
| Total energy | -592.407 eV |
| Maximum force | 1.139 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.663 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 | 11237589ef34537c97b8ec04e2618147 |
| Username | mse-gucc |
| Volume of unit cell | 5341.106 Ang3 |