| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.464 | 0.249 | 0.021 | True |
| 2 | 0.248 | 18.595 | 0.117 | True |
| 3 | 0.021 | 0.117 | 18.228 | True |
| Lengths: | 18.466 | 18.597 | 18.229 |
| Angles: | 89.272 | 89.862 | 88.462 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 68 |
| Total energy | -614.716 eV |
| Maximum force | 0.566 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.763 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 | 749fdc23d7de1c0592c22ce542ad7477 |
| Username | mse-gucc |
| Volume of unit cell | 6257.126 Ang3 |