| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.806 | -0.012 | 0.564 | True |
| 2 | -0.013 | 16.635 | -0.210 | True |
| 3 | 0.564 | -0.211 | 15.644 | True |
| Lengths: | 16.815 | 16.636 | 15.655 |
| Angles: | 91.499 | 86.011 | 90.110 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 200 |
| Total energy | -595.876 eV |
| Maximum force | 0.445 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.802 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 | 5e756d4cd7ad2b0ca669ec81ddd8429b |
| Username | mse-gucc |
| Volume of unit cell | 4367.222 Ang3 |