| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.865 | -0.267 | -0.071 | True |
| 2 | -0.267 | 17.992 | -0.322 | True |
| 3 | -0.070 | -0.322 | 17.426 | True |
| Lengths: | 17.867 | 17.997 | 17.429 |
| Angles: | 92.083 | 90.442 | 91.704 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 15 |
| Total energy | -595.084 eV |
| Maximum force | 0.866 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.659 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 | 3ef98204cf8b19c19811ac9acf91cf9b |
| Username | mse-gucc |
| Volume of unit cell | 5597.694 Ang3 |