| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.670 | -0.161 | 0.068 | True |
| 2 | -0.161 | 19.617 | 0.059 | True |
| 3 | 0.068 | 0.060 | 19.903 | True |
| Lengths: | 19.670 | 19.618 | 19.903 |
| Angles: | 89.655 | 89.606 | 90.939 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 65 |
| Total energy | -584.527 eV |
| Maximum force | 0.072 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.615 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 | b4a09ef4873c30ffe6aa4fff4c20ae8a |
| Username | mse-gucc |
| Volume of unit cell | 7679.189 Ang3 |