| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.749 | -0.614 | -0.064 | True |
| 2 | -0.615 | 15.716 | 0.041 | True |
| 3 | -0.064 | 0.042 | 17.554 | True |
| Lengths: | 17.760 | 15.728 | 17.554 |
| Angles: | 89.704 | 90.419 | 94.222 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 133 |
| Total energy | -618.658 eV |
| Maximum force | 0.412 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.671 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 9fcf8d65b5bf6e65b8101859e566d324 |
| Username | mse-gucc |
| Volume of unit cell | 4889.829 Ang3 |