| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.434 | 0.329 | -0.140 | True |
| 2 | 0.329 | 18.185 | -0.038 | True |
| 3 | -0.140 | -0.038 | 18.465 | True |
| Lengths: | 18.437 | 18.188 | 18.465 |
| Angles: | 90.243 | 90.870 | 87.941 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 90 |
| Total energy | -592.500 eV |
| Maximum force | 0.884 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 | 1 |
| Random (unique) ID | 34fc2421c28872af411b2470ff5389a1 |
| Username | mse-gucc |
| Volume of unit cell | 6187.233 Ang3 |