| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 14.441 | -1.230 | -0.224 | True |
| 2 | -1.230 | 15.671 | 0.046 | True |
| 3 | -0.223 | 0.046 | 15.538 | True |
| Lengths: | 14.495 | 15.719 | 15.539 |
| Angles: | 89.597 | 91.721 | 99.357 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 6 |
| Total energy | -595.719 eV |
| Maximum force | 0.842 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 45.354 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 | ea774593a965e8bee7f954f216075d18 |
| Username | mse-gucc |
| Volume of unit cell | 3491.818 Ang3 |