| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.878 | 0.060 | -0.371 | True |
| 2 | 0.060 | 16.909 | 0.296 | True |
| 3 | -0.371 | 0.297 | 16.470 | True |
| Lengths: | 16.882 | 16.912 | 16.476 |
| Angles: | 87.970 | 92.545 | 89.616 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 49 |
| Total energy | -620.958 eV |
| Maximum force | 1.096 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.654 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 | 8dcedd9baef3643ac36210e2b2616d23 |
| Username | mse-gucc |
| Volume of unit cell | 4696.382 Ang3 |