| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 11.718 | -0.890 | -0.509 | True |
| 2 | -0.892 | 13.389 | 1.629 | True |
| 3 | -0.509 | 1.626 | 8.957 | True |
| Lengths: | 11.762 | 13.517 | 9.118 |
| Angles: | 72.620 | 96.405 | 98.389 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 8 |
| Total energy | -553.820 eV |
| Maximum force | 10.605 eV/Ang |
| Maximum stress on unit cell | 0.304 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.359 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 | f79fe2de51b1666d8553d03943b0e4bf |
| Username | mse-gucc |
| Volume of unit cell | 1365.100 Ang3 |