| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.095 | -0.135 | -0.424 | True |
| 2 | -0.136 | 18.610 | 0.144 | True |
| 3 | -0.425 | 0.144 | 18.326 | True |
| Lengths: | 18.100 | 18.611 | 18.332 |
| Angles: | 89.098 | 92.674 | 90.857 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 25 |
| Total energy | -620.729 eV |
| Maximum force | 0.669 eV/Ang |
| Maximum stress on unit cell | 0.001 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 | 2 |
| Random (unique) ID | 1f5863beb5d9b56647082725e772c609 |
| Username | mse-gucc |
| Volume of unit cell | 6167.320 Ang3 |