| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.484 | 0.009 | -0.058 | True |
| 2 | 0.009 | 19.490 | -0.049 | True |
| 3 | -0.058 | -0.049 | 19.484 | True |
| Lengths: | 19.484 | 19.490 | 19.484 |
| Angles: | 90.288 | 90.340 | 89.949 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 100 |
| Total energy | -620.403 eV |
| Maximum force | 0.108 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.686 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 | e6d28891de641a6dfc2ffd0af0ed7d4c |
| Username | mse-gucc |
| Volume of unit cell | 7398.930 Ang3 |