| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.305 | -0.427 | -0.268 | True |
| 2 | -0.427 | 16.736 | -0.447 | True |
| 3 | -0.268 | -0.448 | 17.261 | True |
| Lengths: | 16.313 | 16.747 | 17.269 |
| Angles: | 92.992 | 91.791 | 92.933 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 27 |
| Total energy | -599.861 eV |
| Maximum force | 1.020 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.764 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 | e3463a600b2ef6d9c6bc74c419d0a03a |
| Username | mse-gucc |
| Volume of unit cell | 4702.343 Ang3 |