| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.544 | 0.350 | 0.074 | True |
| 2 | 0.350 | 15.729 | 0.382 | True |
| 3 | 0.074 | 0.382 | 17.309 | True |
| Lengths: | 17.548 | 15.738 | 17.313 |
| Angles: | 87.339 | 89.491 | 87.579 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 34 |
| Total energy | -595.215 eV |
| Maximum force | 1.207 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.809 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 | a29cdd24d9aa3d0641351f56fa355a73 |
| Username | mse-gucc |
| Volume of unit cell | 4771.670 Ang3 |