| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.917 | -0.115 | 0.021 | True |
| 2 | -0.115 | 19.726 | 0.135 | True |
| 3 | 0.021 | 0.134 | 19.808 | True |
| Lengths: | 19.917 | 19.726 | 19.809 |
| Angles: | 89.221 | 89.880 | 90.665 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 167 |
| Total energy | -593.649 eV |
| Maximum force | 0.067 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 5.231 years |
| 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 | 91666369356a1db34bda32f60170e5b3 |
| Username | mse-gucc |
| Volume of unit cell | 7781.621 Ang3 |