| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.294 | 0.000 | 0.094 | True |
| 2 | 0.000 | 17.418 | 0.000 | True |
| 3 | 0.095 | 0.000 | 17.742 | True |
| Lengths: | 17.294 | 17.418 | 17.742 |
| Angles: | 90.000 | 89.382 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 14 |
| Total energy | -619.357 eV |
| Maximum force | 0.581 eV/Ang |
| Maximum stress on unit cell | 0.003 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.356 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 | ef42aa881e1ad2626d7a9e4f97f32cde |
| Username | mse-gucc |
| Volume of unit cell | 5343.978 Ang3 |