| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.657 | 0.058 | 0.038 | True |
| 2 | 0.058 | 19.615 | 0.053 | True |
| 3 | 0.038 | 0.053 | 19.637 | True |
| Lengths: | 19.657 | 19.615 | 19.637 |
| Angles: | 89.687 | 89.779 | 89.663 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 161 |
| Total energy | -600.351 eV |
| Maximum force | 0.054 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | a351432d3e623beb07397844d741ed6f |
| Username | mse-gucc |
| Volume of unit cell | 7571.253 Ang3 |