| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.727 | -0.162 | -0.152 | True |
| 2 | -0.162 | 17.390 | 0.031 | True |
| 3 | -0.152 | 0.031 | 16.853 | True |
| Lengths: | 16.728 | 17.391 | 16.854 |
| Angles: | 89.785 | 91.038 | 91.089 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 5 |
| Total energy | -594.706 eV |
| Maximum force | 0.777 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 45.358 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 | 45127e5a640a25a95841c9b3f930e989 |
| Username | mse-gucc |
| Volume of unit cell | 4901.317 Ang3 |