| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.415 | 0.195 | 0.026 | True |
| 2 | 0.194 | 18.741 | 0.121 | True |
| 3 | 0.026 | 0.121 | 18.877 | True |
| Lengths: | 19.416 | 18.742 | 18.878 |
| Angles: | 89.262 | 89.843 | 88.831 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 92 |
| Total energy | -591.831 eV |
| Maximum force | 0.308 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.664 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 | 9fab78906bac2602e3068c5ae4849223 |
| Username | mse-gucc |
| Volume of unit cell | 6867.605 Ang3 |