| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.796 | 0.194 | -0.502 | True |
| 2 | 0.194 | 18.368 | 0.268 | True |
| 3 | -0.502 | 0.268 | 18.450 | True |
| Lengths: | 18.804 | 18.371 | 18.458 |
| Angles: | 88.347 | 93.079 | 88.827 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 17 |
| Total energy | -617.670 eV |
| Maximum force | 0.564 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.358 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 | 8b02a3888f76529246daf38bf579cfb7 |
| Username | mse-gucc |
| Volume of unit cell | 6363.060 Ang3 |