| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.926 | -0.156 | -0.051 | True |
| 2 | -0.156 | 18.031 | -0.098 | True |
| 3 | -0.051 | -0.098 | 18.548 | True |
| Lengths: | 17.927 | 18.032 | 18.548 |
| Angles: | 90.614 | 90.318 | 90.995 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 10 |
| Total energy | -621.168 eV |
| Maximum force | 0.805 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.356 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 | 2 |
| Random (unique) ID | a0d76b5ef90f968371793f28ce46ccc9 |
| Username | mse-gucc |
| Volume of unit cell | 5994.587 Ang3 |