| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.637 | -0.074 | 0.057 | True |
| 2 | -0.074 | 19.577 | 0.108 | True |
| 3 | 0.057 | 0.108 | 19.730 | True |
| Lengths: | 19.637 | 19.578 | 19.730 |
| Angles: | 89.373 | 89.670 | 90.430 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 71 |
| Total energy | -585.752 eV |
| Maximum force | 0.110 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.766 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 | 4571e7a291a41ef0c9aaad77083efd23 |
| Username | mse-gucc |
| Volume of unit cell | 7584.493 Ang3 |