| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.583 | 0.468 | 0.314 | True |
| 2 | 0.468 | 17.405 | -0.201 | True |
| 3 | 0.314 | -0.201 | 15.675 | True |
| Lengths: | 17.592 | 17.412 | 15.679 |
| Angles: | 91.365 | 87.848 | 86.949 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 42 |
| Total energy | -594.826 eV |
| Maximum force | 1.189 eV/Ang |
| Maximum stress on unit cell | 0.005 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.763 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 | f628bac29a0b306d959ed058300cefd3 |
| Username | mse-gucc |
| Volume of unit cell | 4791.026 Ang3 |