| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.842 | 0.349 | 0.058 | True |
| 2 | 0.346 | 15.144 | -0.243 | True |
| 3 | 0.058 | -0.244 | 15.991 | True |
| Lengths: | 15.846 | 15.150 | 15.993 |
| Angles: | 91.792 | 89.603 | 87.432 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 100 |
| Total energy | -593.086 eV |
| Maximum force | 0.876 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.665 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 | aae17bd224740b14e084e3fc4c3098d1 |
| Username | mse-gucc |
| Volume of unit cell | 3833.608 Ang3 |