| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.799 | -0.017 | 0.019 | True |
| 2 | -0.017 | 19.625 | -0.035 | True |
| 3 | 0.020 | -0.035 | 19.694 | True |
| Lengths: | 19.799 | 19.625 | 19.694 |
| Angles: | 90.204 | 89.887 | 90.097 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 1 |
| Total energy | -618.428 eV |
| Maximum force | 0.074 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.354 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 935b7f409f54e00a55c87515da72ecfc |
| Username | mse-gucc |
| Volume of unit cell | 7652.244 Ang3 |