| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.595 | 0.168 | -0.015 | True |
| 2 | 0.168 | 18.028 | -0.007 | True |
| 3 | -0.015 | -0.007 | 17.492 | True |
| Lengths: | 17.596 | 18.029 | 17.492 |
| Angles: | 90.044 | 90.097 | 88.920 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 242 |
| Total energy | -596.338 eV |
| Maximum force | 1.123 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.684 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 | 1 |
| Random (unique) ID | b91f495fd8693c57a5ad78c78597014f |
| Username | mse-gucc |
| Volume of unit cell | 5547.816 Ang3 |