| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.546 | 0.015 | -0.037 | True |
| 2 | 0.015 | 18.559 | -0.130 | True |
| 3 | -0.037 | -0.130 | 18.456 | True |
| Lengths: | 18.546 | 18.560 | 18.457 |
| Angles: | 90.805 | 90.232 | 89.907 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 144 |
| Total energy | -595.432 eV |
| Maximum force | 0.302 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.684 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 | 2 |
| Random (unique) ID | 2979c9b3ff3427500c886542f5978713 |
| Username | mse-gucc |
| Volume of unit cell | 6352.521 Ang3 |