| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.024 | -0.081 | 0.121 | True |
| 2 | -0.080 | 17.501 | 0.227 | True |
| 3 | 0.121 | 0.227 | 15.956 | True |
| Lengths: | 17.025 | 17.503 | 15.958 |
| Angles: | 88.444 | 89.163 | 90.529 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 135 |
| Total energy | -622.038 eV |
| Maximum force | 1.208 eV/Ang |
| Maximum stress on unit cell | 0.004 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.754 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 | ee210e2a9bd60c0939b54a8eff8e3fef |
| Username | mse-gucc |
| Volume of unit cell | 4752.661 Ang3 |