| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.166 | 0.256 | -0.344 | True |
| 2 | 0.258 | 17.597 | 0.414 | True |
| 3 | -0.346 | 0.412 | 16.483 | True |
| Lengths: | 17.171 | 17.604 | 16.492 |
| Angles: | 87.240 | 92.330 | 88.335 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 128 |
| Total energy | -618.308 eV |
| Maximum force | 0.380 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.687 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 2710c63002962076faf88769d42e2fee |
| Username | mse-gucc |
| Volume of unit cell | 4972.878 Ang3 |