| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.528 | 0.040 | -0.039 | True |
| 2 | 0.040 | 19.513 | -0.090 | True |
| 3 | -0.038 | -0.090 | 19.576 | True |
| Lengths: | 19.528 | 19.514 | 19.576 |
| Angles: | 90.529 | 90.226 | 89.764 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 102 |
| Total energy | -620.184 eV |
| Maximum force | 0.110 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 54.615 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 | 27fdf76cddd3fd98b691cca852ed2a87 |
| Username | mse-gucc |
| Volume of unit cell | 7459.339 Ang3 |