| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.858 | -0.041 | -0.017 | True |
| 2 | -0.041 | 19.796 | -0.014 | True |
| 3 | -0.017 | -0.014 | 19.770 | True |
| Lengths: | 19.858 | 19.796 | 19.770 |
| Angles: | 90.081 | 90.096 | 90.236 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 59 |
| Total energy | -587.564 eV |
| Maximum force | 0.072 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.647 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 | 94d057c216917f17cb9672ad7376fdeb |
| Username | mse-gucc |
| Volume of unit cell | 7771.967 Ang3 |