| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 8.551 | 0.541 | 0.024 | True |
| 2 | 0.543 | 9.363 | -0.923 | True |
| 3 | 0.019 | -0.921 | 11.328 | True |
| Lengths: | 8.568 | 9.424 | 11.365 |
| Angles: | 100.254 | 90.033 | 83.114 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 111 |
| Total energy | -533.595 eV |
| Maximum force | 13.598 eV/Ang |
| Maximum stress on unit cell | 0.631 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.654 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 | 1 |
| Random (unique) ID | 9463685e7430b508c0151644c185f5ee |
| Username | mse-gucc |
| Volume of unit cell | 896.416 Ang3 |