| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.817 | -0.515 | 0.388 | True |
| 2 | -0.514 | 17.118 | 0.299 | True |
| 3 | 0.389 | 0.299 | 16.706 | True |
| Lengths: | 17.828 | 17.128 | 16.713 |
| Angles: | 88.015 | 87.447 | 93.355 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 2 |
| Total energy | -621.687 eV |
| Maximum force | 0.411 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.356 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 | 1c03f236a45a7e255ddef02fe29fa403 |
| Username | mse-gucc |
| Volume of unit cell | 5086.352 Ang3 |