| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.303 | 0.066 | -0.122 | True |
| 2 | 0.066 | 19.396 | -0.061 | True |
| 3 | -0.122 | -0.061 | 19.135 | True |
| Lengths: | 19.303 | 19.397 | 19.136 |
| Angles: | 90.364 | 90.730 | 89.607 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 179 |
| Total energy | -594.305 eV |
| Maximum force | 0.210 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.674 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | 66dd5ca0a03f5f2a90af97ff3bf7bf62 |
| Username | mse-gucc |
| Volume of unit cell | 7163.722 Ang3 |