| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.331 | 0.120 | -0.400 | True |
| 2 | 0.120 | 15.897 | 0.361 | True |
| 3 | -0.399 | 0.361 | 15.885 | True |
| Lengths: | 17.336 | 15.902 | 15.894 |
| Angles: | 87.408 | 92.750 | 89.200 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 52 |
| Total energy | -593.875 eV |
| Maximum force | 1.598 eV/Ang |
| Maximum stress on unit cell | 0.005 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.654 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 | 27dd222fb9f021e5e5e03c304e5295cd |
| Username | mse-gucc |
| Volume of unit cell | 4371.561 Ang3 |