| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.796 | -0.024 | 0.060 | True |
| 2 | -0.024 | 19.785 | -0.021 | True |
| 3 | 0.060 | -0.021 | 19.708 | True |
| Lengths: | 19.796 | 19.785 | 19.708 |
| Angles: | 90.125 | 89.653 | 90.137 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 216 |
| Total energy | -590.448 eV |
| Maximum force | 0.111 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.686 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 | f04073f14c8a9a5c4dd48fbb737f401b |
| Username | mse-gucc |
| Volume of unit cell | 7718.539 Ang3 |