| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.085 | -0.051 | -0.060 | True |
| 2 | -0.051 | 18.791 | 0.060 | True |
| 3 | -0.060 | 0.060 | 18.888 | True |
| Lengths: | 19.085 | 18.791 | 18.888 |
| Angles: | 89.634 | 90.363 | 90.310 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 182 |
| Total energy | -595.631 eV |
| Maximum force | 0.380 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.763 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 | 39b6d5d7773ce277758ce02467fe2626 |
| Username | mse-gucc |
| Volume of unit cell | 6773.446 Ang3 |