| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.981 | 0.418 | -0.051 | True |
| 2 | 0.418 | 16.234 | -0.260 | True |
| 3 | -0.051 | -0.262 | 16.927 | True |
| Lengths: | 17.986 | 16.241 | 16.929 |
| Angles: | 91.806 | 90.356 | 87.193 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 260 |
| Total energy | -595.608 eV |
| Maximum force | 0.563 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.284 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 | ed81fad1a8d8f715e76337553db3ba0c |
| Username | mse-gucc |
| Volume of unit cell | 4936.672 Ang3 |