| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.952 | -0.321 | 0.065 | True |
| 2 | -0.321 | 17.186 | -0.724 | True |
| 3 | 0.063 | -0.723 | 16.434 | True |
| Lengths: | 17.955 | 17.204 | 16.450 |
| Angles: | 94.934 | 89.528 | 92.102 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 101 |
| Total energy | -597.097 eV |
| Maximum force | 0.694 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.604 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 | c6704ffa615856e66806011b340c8fb8 |
| Username | mse-gucc |
| Volume of unit cell | 5059.284 Ang3 |