| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.831 | 0.107 | -0.083 | True |
| 2 | 0.107 | 18.908 | -0.086 | True |
| 3 | -0.083 | -0.086 | 18.963 | True |
| Lengths: | 18.831 | 18.908 | 18.964 |
| Angles: | 90.523 | 90.507 | 89.349 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 95 |
| Total energy | -620.151 eV |
| Maximum force | 0.249 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 5.218 years |
| 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 | e9abfaee8de9d9a770ca1891ebd9d821 |
| Username | mse-gucc |
| Volume of unit cell | 6751.488 Ang3 |