| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.707 | 0.426 | 0.136 | True |
| 2 | 0.426 | 16.756 | 0.046 | True |
| 3 | 0.136 | 0.046 | 17.468 | True |
| Lengths: | 16.713 | 16.762 | 17.469 |
| Angles: | 89.680 | 89.082 | 87.081 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 104 |
| Total energy | -621.436 eV |
| Maximum force | 1.001 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 56.915 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 | 837f17d024a2dd2d2e22dfcae5a99038 |
| Username | mse-gucc |
| Volume of unit cell | 4886.669 Ang3 |