| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.375 | 0.107 | -0.022 | True |
| 2 | 0.107 | 19.396 | -0.063 | True |
| 3 | -0.022 | -0.063 | 19.522 | True |
| Lengths: | 19.375 | 19.396 | 19.522 |
| Angles: | 90.370 | 90.129 | 89.370 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 86 |
| Total energy | -616.436 eV |
| Maximum force | 0.202 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.686 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 | 5b3a419dcf6e495c7b7ac401d5a2774e |
| Username | mse-gucc |
| Volume of unit cell | 7335.994 Ang3 |