| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.641 | 0.000 | -0.910 | True |
| 2 | 0.000 | 17.034 | 0.000 | True |
| 3 | -0.910 | 0.000 | 16.572 | True |
| Lengths: | 17.665 | 17.034 | 16.597 |
| Angles: | 90.000 | 96.096 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 31 |
| Total energy | -622.867 eV |
| Maximum force | 0.575 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.207 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 | 2 |
| Random (unique) ID | 28e8af30f2f6cf15874f759448d6e5a8 |
| Username | mse-gucc |
| Volume of unit cell | 4965.938 Ang3 |