| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.996 | 0.129 | -0.177 | True |
| 2 | 0.129 | 18.968 | -0.054 | True |
| 3 | -0.177 | -0.054 | 18.674 | True |
| Lengths: | 18.997 | 18.969 | 18.675 |
| Angles: | 90.330 | 91.079 | 89.221 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 156 |
| Total energy | -597.781 eV |
| Maximum force | 0.792 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.686 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 | 902edff5fdbd1e0af204fd5439f672b1 |
| Username | mse-gucc |
| Volume of unit cell | 6727.703 Ang3 |