| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.158 | -0.076 | -0.054 | True |
| 2 | -0.076 | 18.820 | -0.030 | True |
| 3 | -0.054 | -0.030 | 19.092 | True |
| Lengths: | 19.158 | 18.820 | 19.092 |
| Angles: | 90.183 | 90.326 | 90.455 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 134 |
| Total energy | -621.272 eV |
| Maximum force | 0.366 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 | 4a2e0213a7775ca7af5d47772e11ec22 |
| Username | mse-gucc |
| Volume of unit cell | 6883.531 Ang3 |