| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.053 | 0.187 | 0.190 | True |
| 2 | 0.187 | 17.554 | 0.007 | True |
| 3 | 0.190 | 0.006 | 17.970 | True |
| Lengths: | 18.055 | 17.555 | 17.971 |
| Angles: | 89.951 | 88.789 | 88.795 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 117 |
| Total energy | -594.583 eV |
| Maximum force | 0.507 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.764 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 | cae208b914f39a3b1de3c144ffc4ce0d |
| Username | mse-gucc |
| Volume of unit cell | 5693.452 Ang3 |