| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.038 | -0.041 | -0.101 | True |
| 2 | -0.041 | 17.830 | -0.058 | True |
| 3 | -0.101 | -0.058 | 17.958 | True |
| Lengths: | 18.038 | 17.830 | 17.959 |
| Angles: | 90.368 | 90.644 | 90.263 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 67 |
| Total energy | -614.949 eV |
| Maximum force | 0.622 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 54.712 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 | 30eb4f7be1e7d66fd2bc0dddaa856cc6 |
| Username | mse-gucc |
| Volume of unit cell | 5775.214 Ang3 |