| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.171 | -0.064 | 0.219 | True |
| 2 | -0.065 | 18.890 | 0.128 | True |
| 3 | 0.220 | 0.127 | 18.907 | True |
| Lengths: | 18.172 | 18.891 | 18.908 |
| Angles: | 89.230 | 88.643 | 90.393 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 234 |
| Total energy | -593.232 eV |
| Maximum force | 0.320 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.302 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 | 1 |
| Random (unique) ID | 6c117a9306d4cc41f9e048f63e2d8bba |
| Username | mse-gucc |
| Volume of unit cell | 6488.371 Ang3 |