| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.386 | 0.362 | -0.104 | True |
| 2 | 0.362 | 17.683 | -0.130 | True |
| 3 | -0.104 | -0.130 | 17.913 | True |
| Lengths: | 17.390 | 17.687 | 17.913 |
| Angles: | 90.842 | 90.686 | 87.634 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 107 |
| Total energy | -620.162 eV |
| Maximum force | 0.718 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.935 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 | dff88cc85b66b746edcf07590e76e1a9 |
| Username | mse-gucc |
| Volume of unit cell | 5504.026 Ang3 |