| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.056 | 0.195 | 0.849 | True |
| 2 | 0.195 | 17.276 | 0.255 | True |
| 3 | 0.849 | 0.254 | 17.354 | True |
| Lengths: | 18.077 | 17.279 | 17.376 |
| Angles: | 88.286 | 84.499 | 88.696 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 148 |
| Total energy | -598.716 eV |
| Maximum force | 0.771 eV/Ang |
| Maximum stress on unit cell | 0.002 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 | 63c0fdb88ab02a950ae2c0ed3476689c |
| Username | mse-gucc |
| Volume of unit cell | 5399.219 Ang3 |