| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.847 | 0.368 | 0.038 | True |
| 2 | 0.368 | 17.568 | -0.138 | True |
| 3 | 0.038 | -0.138 | 17.246 | True |
| Lengths: | 17.851 | 17.572 | 17.246 |
| Angles: | 90.904 | 89.763 | 87.620 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 72 |
| Total energy | -618.450 eV |
| Maximum force | 1.256 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 56.926 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 | 740d2abb23b02e1581d0efd72ef3a5b7 |
| Username | mse-gucc |
| Volume of unit cell | 5404.239 Ang3 |