| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.399 | 0.892 | -1.123 | True |
| 2 | 0.902 | 16.810 | 1.142 | True |
| 3 | -1.135 | 1.132 | 14.592 | True |
| Lengths: | 17.458 | 16.873 | 14.680 |
| Angles: | 81.954 | 97.880 | 84.273 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 39 |
| Total energy | -620.495 eV |
| Maximum force | 0.365 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.207 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 | 2 |
| Random (unique) ID | 9094e88ab3c8fe9c4e52879927d198f0 |
| Username | mse-gucc |
| Volume of unit cell | 4210.023 Ang3 |