| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.849 | -0.043 | 0.009 | True |
| 2 | -0.043 | 19.776 | 0.089 | True |
| 3 | 0.009 | 0.089 | 19.799 | True |
| Lengths: | 19.849 | 19.776 | 19.799 |
| Angles: | 89.486 | 89.951 | 90.247 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 70 |
| Total energy | -587.558 eV |
| Maximum force | 0.075 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 | 11b14504c845eef51049e9181331290e |
| Username | mse-gucc |
| Volume of unit cell | 7771.328 Ang3 |