| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.764 | -0.081 | 0.108 | True |
| 2 | -0.081 | 17.953 | -0.176 | True |
| 3 | 0.108 | -0.175 | 17.415 | True |
| Lengths: | 17.764 | 17.954 | 17.416 |
| Angles: | 91.137 | 89.295 | 90.523 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 91 |
| Total energy | -592.846 eV |
| Maximum force | 0.848 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.662 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 2 |
| Random (unique) ID | 1f704cc2e619bd8955a2fff3d4ef33af |
| Username | mse-gucc |
| Volume of unit cell | 5553.211 Ang3 |