| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.223 | -0.050 | 0.287 | True |
| 2 | -0.050 | 18.759 | 0.364 | True |
| 3 | 0.287 | 0.364 | 18.007 | True |
| Lengths: | 18.225 | 18.763 | 18.013 |
| Angles: | 87.735 | 88.189 | 90.291 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 146 |
| Total energy | -621.088 eV |
| Maximum force | 0.779 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.686 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 | 5550c5e541a749663abb31ce637e5bd2 |
| Username | mse-gucc |
| Volume of unit cell | 6151.880 Ang3 |