| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 5.635 | 2.404 | 1.135 | True |
| 2 | 2.405 | 7.283 | 0.954 | True |
| 3 | 1.139 | 0.952 | 10.832 | True |
| Lengths: | 6.230 | 7.729 | 10.933 |
| Angles: | 76.301 | 72.042 | 48.122 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 50 |
| Total energy | 718.513 eV |
| Maximum force | 952.982 eV/Ang |
| Maximum stress on unit cell | 5.292 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.654 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 | b025fc0a2b6e1969d92c8ea42529f42a |
| Username | mse-gucc |
| Volume of unit cell | 372.574 Ang3 |