| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.202 | 0.060 | 0.013 | True |
| 2 | 0.060 | 19.482 | -0.033 | True |
| 3 | 0.013 | -0.033 | 19.536 | True |
| Lengths: | 19.202 | 19.482 | 19.536 |
| Angles: | 90.193 | 89.925 | 89.644 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 121 |
| Total energy | -616.335 eV |
| Maximum force | 0.268 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.769 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 | 2ffed71246b0cf3e11e00873a7f8da77 |
| Username | mse-gucc |
| Volume of unit cell | 7308.251 Ang3 |