| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.615 | 0.260 | 0.062 | True |
| 2 | 0.260 | 19.781 | -0.069 | True |
| 3 | 0.062 | -0.069 | 19.948 | True |
| Lengths: | 19.617 | 19.783 | 19.948 |
| Angles: | 90.394 | 89.643 | 88.490 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 62 |
| Total energy | -616.879 eV |
| Maximum force | 0.035 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.934 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 | 26bb6e0f51fca8ef8bf6ed9f6834e493 |
| Username | mse-gucc |
| Volume of unit cell | 7738.292 Ang3 |