| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.520 | 0.095 | 0.136 | True |
| 2 | 0.097 | 16.257 | 0.457 | True |
| 3 | 0.136 | 0.457 | 15.328 | True |
| Lengths: | 15.521 | 16.264 | 15.336 |
| Angles: | 86.679 | 88.980 | 89.294 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 40 |
| Total energy | -593.937 eV |
| Maximum force | 0.725 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.654 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 | 81adcd435a2e541da214f82883ff19ff |
| Username | mse-gucc |
| Volume of unit cell | 3863.799 Ang3 |