| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.533 | 0.246 | -0.378 | True |
| 2 | 0.245 | 14.766 | -0.106 | True |
| 3 | -0.378 | -0.105 | 14.552 | True |
| Lengths: | 15.539 | 14.768 | 14.557 |
| Angles: | 90.850 | 92.890 | 88.133 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 87 |
| Total energy | -619.617 eV |
| Maximum force | 0.709 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.285 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 | 9571b893fbc388af4dcecda6c3f21d02 |
| Username | mse-gucc |
| Volume of unit cell | 3334.367 Ang3 |