| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.464 | 0.530 | 0.233 | True |
| 2 | 0.532 | 17.064 | 0.337 | True |
| 3 | 0.234 | 0.339 | 16.304 | True |
| Lengths: | 16.474 | 17.076 | 16.309 |
| Angles: | 87.653 | 88.331 | 86.355 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 44 |
| Total energy | -597.898 eV |
| Maximum force | 0.694 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.934 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 | c7db3b97d93421eed61416f185f82b24 |
| Username | mse-gucc |
| Volume of unit cell | 4573.035 Ang3 |