| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.059 | -0.119 | 0.088 | True |
| 2 | -0.120 | 14.159 | -0.326 | True |
| 3 | 0.087 | -0.326 | 15.528 | True |
| Lengths: | 15.060 | 14.163 | 15.531 |
| Angles: | 92.527 | 89.336 | 90.944 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 124 |
| Total energy | -592.369 eV |
| Maximum force | 0.632 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.934 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 | f6a0f444a7106bc84f3030be77641196 |
| Username | mse-gucc |
| Volume of unit cell | 3308.768 Ang3 |