| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.377 | -0.266 | 0.176 | True |
| 2 | -0.265 | 16.951 | 0.012 | True |
| 3 | 0.176 | 0.014 | 16.863 | True |
| Lengths: | 16.381 | 16.953 | 16.864 |
| Angles: | 89.922 | 88.787 | 91.825 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 214 |
| Total energy | -594.584 eV |
| Maximum force | 0.332 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.285 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 | c9e8edc59a5fa1e1cb8528697f7a4453 |
| Username | mse-gucc |
| Volume of unit cell | 4679.675 Ang3 |