| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.826 | 0.642 | 0.436 | True |
| 2 | 0.642 | 16.024 | -0.361 | True |
| 3 | 0.434 | -0.363 | 15.201 | True |
| Lengths: | 16.844 | 16.041 | 15.211 |
| Angles: | 92.588 | 86.935 | 85.557 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 244 |
| Total energy | -593.896 eV |
| Maximum force | 0.518 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 55.234 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 | 28ff383e0945d365d842c5cf076ebdb0 |
| Username | mse-gucc |
| Volume of unit cell | 4086.653 Ang3 |