| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.787 | 0.202 | -1.357 | True |
| 2 | 0.203 | 15.729 | 0.994 | True |
| 3 | -1.355 | 0.991 | 13.619 | True |
| Lengths: | 15.847 | 15.761 | 13.722 |
| Angles: | 82.337 | 100.512 | 88.844 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 27 |
| Total energy | -620.680 eV |
| Maximum force | 1.470 eV/Ang |
| Maximum stress on unit cell | 0.007 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 54.679 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 | d9cc9ac666422a629e2dcd56190ffaba |
| Username | mse-gucc |
| Volume of unit cell | 3336.302 Ang3 |