| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.756 | -0.261 | 0.172 | True |
| 2 | -0.261 | 18.664 | 0.055 | True |
| 3 | 0.172 | 0.055 | 18.494 | True |
| Lengths: | 18.758 | 18.665 | 18.495 |
| Angles: | 89.667 | 88.946 | 91.598 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 111 |
| Total energy | -592.325 eV |
| Maximum force | 0.297 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.634 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 | 97a5d186afa739046dff544ebfe8d62f |
| Username | mse-gucc |
| Volume of unit cell | 6471.926 Ang3 |