| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.372 | 0.560 | 0.055 | True |
| 2 | 0.560 | 15.828 | 0.347 | True |
| 3 | 0.055 | 0.347 | 15.992 | True |
| Lengths: | 17.382 | 15.842 | 15.996 |
| Angles: | 87.497 | 89.583 | 86.123 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 128 |
| Total energy | -590.633 eV |
| Maximum force | 0.860 eV/Ang |
| Maximum stress on unit cell | 0.005 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | f8e418eb8524feba52980a4301a6dcbf |
| Username | mse-gucc |
| Volume of unit cell | 4390.299 Ang3 |