| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.227 | 0.088 | -0.038 | True |
| 2 | 0.088 | 19.333 | 0.091 | True |
| 3 | -0.038 | 0.091 | 19.310 | True |
| Lengths: | 19.227 | 19.334 | 19.310 |
| Angles: | 89.459 | 90.222 | 89.475 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 169 |
| Total energy | -593.146 eV |
| Maximum force | 0.204 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.651 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 | eb8377a5fda1ca4196ed9f6960426642 |
| Username | mse-gucc |
| Volume of unit cell | 7177.492 Ang3 |