| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.305 | -0.471 | -0.204 | True |
| 2 | -0.471 | 16.086 | 0.302 | True |
| 3 | -0.204 | 0.303 | 16.170 | True |
| Lengths: | 15.314 | 16.095 | 16.175 |
| Angles: | 87.829 | 91.515 | 93.451 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 257 |
| Total energy | -595.091 eV |
| Maximum force | 0.404 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.954 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 | 90792d9bf9b096d0c5d4edf92943483c |
| Username | mse-gucc |
| Volume of unit cell | 3975.455 Ang3 |