| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.967 | -0.067 | -0.363 | True |
| 2 | -0.066 | 16.502 | -0.006 | True |
| 3 | -0.364 | -0.010 | 16.834 | True |
| Lengths: | 15.971 | 16.502 | 16.838 |
| Angles: | 90.050 | 92.543 | 90.469 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 243 |
| Total energy | -596.925 eV |
| Maximum force | 0.730 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.768 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 | e605c9f2766a9db697a60cdefe3485fc |
| Username | mse-gucc |
| Volume of unit cell | 4433.007 Ang3 |