| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.919 | -0.155 | 0.095 | True |
| 2 | -0.156 | 18.650 | 0.195 | True |
| 3 | 0.095 | 0.195 | 18.837 | True |
| Lengths: | 18.919 | 18.652 | 18.838 |
| Angles: | 88.812 | 89.429 | 90.945 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 127 |
| Total energy | -594.209 eV |
| Maximum force | 0.406 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.764 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 | b9301ee47782930b6639a08f7374fa4c |
| Username | mse-gucc |
| Volume of unit cell | 6644.899 Ang3 |