| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.850 | -0.100 | 0.187 | True |
| 2 | -0.099 | 18.062 | 0.202 | True |
| 3 | 0.187 | 0.202 | 18.538 | True |
| Lengths: | 18.851 | 18.064 | 18.540 |
| Angles: | 88.737 | 88.858 | 90.612 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 7 |
| Total energy | -621.997 eV |
| Maximum force | 0.497 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.355 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 | e4fd6112e8999428037f94a36d5a7305 |
| Username | mse-gucc |
| Volume of unit cell | 6310.179 Ang3 |