| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.303 | 0.212 | -0.305 | True |
| 2 | 0.212 | 16.268 | -0.081 | True |
| 3 | -0.307 | -0.080 | 16.922 | True |
| Lengths: | 15.307 | 16.270 | 16.925 |
| Angles: | 90.570 | 92.186 | 88.453 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 56 |
| Total energy | -613.321 eV |
| Maximum force | 0.787 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.934 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 | 30e9604ec80cec897d4ae5b76108efd2 |
| Username | mse-gucc |
| Volume of unit cell | 4210.184 Ang3 |