| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.198 | 0.468 | 0.493 | True |
| 2 | 0.469 | 14.429 | 0.220 | True |
| 3 | 0.493 | 0.219 | 15.441 | True |
| Lengths: | 16.212 | 14.438 | 15.451 |
| Angles: | 88.257 | 86.409 | 86.459 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 222 |
| Total energy | -592.732 eV |
| Maximum force | 1.136 eV/Ang |
| Maximum stress on unit cell | 0.006 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.789 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | a37e5566a03d7d70db8caae769219b55 |
| Username | mse-gucc |
| Volume of unit cell | 3601.157 Ang3 |