| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.886 | -0.036 | 0.010 | True |
| 2 | -0.036 | 19.819 | 0.028 | True |
| 3 | 0.010 | 0.028 | 19.759 | True |
| Lengths: | 19.886 | 19.819 | 19.759 |
| Angles: | 89.838 | 89.945 | 90.210 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 241 |
| Total energy | -592.631 eV |
| Maximum force | 0.033 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.759 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 | defc99a12549778b7dfc3d618e2ec3bc |
| Username | mse-gucc |
| Volume of unit cell | 7787.359 Ang3 |