| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.082 | -0.056 | -0.353 | True |
| 2 | -0.056 | 16.793 | -0.152 | True |
| 3 | -0.353 | -0.151 | 16.914 | True |
| Lengths: | 17.085 | 16.794 | 16.918 |
| Angles: | 91.025 | 92.379 | 90.370 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 66 |
| Total energy | -615.529 eV |
| Maximum force | 0.613 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.762 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 | a3a36d936b6e435b227a92b644151144 |
| Username | mse-gucc |
| Volume of unit cell | 4849.195 Ang3 |