| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.891 | -0.623 | 0.403 | True |
| 2 | -0.623 | 16.533 | -1.179 | True |
| 3 | 0.403 | -1.181 | 15.576 | True |
| Lengths: | 16.908 | 16.587 | 15.626 |
| Angles: | 98.462 | 87.001 | 94.357 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 126 |
| Total energy | -594.145 eV |
| Maximum force | 0.603 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 5.230 years |
| 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 | 2919f69fba8b6e5b954ddc69979020c1 |
| Username | mse-gucc |
| Volume of unit cell | 4318.091 Ang3 |