| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.210 | 0.137 | -0.403 | True |
| 2 | 0.136 | 17.715 | -0.218 | True |
| 3 | -0.403 | -0.217 | 16.525 | True |
| Lengths: | 18.215 | 17.717 | 16.531 |
| Angles: | 91.466 | 92.670 | 89.112 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 31 |
| Total energy | -599.917 eV |
| Maximum force | 0.916 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.653 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 | b4ca1618b501642081c92c4e56758142 |
| Username | mse-gucc |
| Volume of unit cell | 5326.678 Ang3 |