| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.981 | 0.000 | -0.168 | True |
| 2 | 0.000 | 19.107 | 0.000 | True |
| 3 | -0.168 | 0.000 | 18.772 | True |
| Lengths: | 18.982 | 19.107 | 18.773 |
| Angles: | 90.000 | 91.022 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 135 |
| Total energy | -592.370 eV |
| Maximum force | 0.211 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | 2 |
| Random (unique) ID | fbbbe4d625b42889756b97fe7531db77 |
| Username | mse-gucc |
| Volume of unit cell | 6807.479 Ang3 |