| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.924 | -0.433 | 0.584 | True |
| 2 | -0.432 | 17.038 | 0.272 | True |
| 3 | 0.584 | 0.273 | 15.912 | True |
| Lengths: | 16.939 | 17.045 | 15.925 |
| Angles: | 88.156 | 85.948 | 92.885 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 45 |
| Total energy | -598.737 eV |
| Maximum force | 0.992 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.653 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 | c4e463cdc34d792134525b17dd2eda92 |
| Username | mse-gucc |
| Volume of unit cell | 4577.814 Ang3 |