| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.330 | 0.388 | -0.021 | True |
| 2 | 0.388 | 18.291 | 0.001 | True |
| 3 | -0.021 | 0.001 | 18.585 | True |
| Lengths: | 18.334 | 18.295 | 18.585 |
| Angles: | 89.997 | 90.129 | 87.572 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 60 |
| Total energy | -616.007 eV |
| Maximum force | 0.353 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.605 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 | b7e5a4ef47c37f97418162af1bb3dabf |
| Username | mse-gucc |
| Volume of unit cell | 6228.252 Ang3 |