| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.502 | -0.108 | -0.655 | True |
| 2 | -0.109 | 17.513 | -0.099 | True |
| 3 | -0.657 | -0.097 | 16.703 | True |
| Lengths: | 16.515 | 17.513 | 16.717 |
| Angles: | 90.642 | 94.523 | 90.718 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 21 |
| Total energy | -619.128 eV |
| Maximum force | 0.764 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 45.359 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 | 4ccace2eac850104d33cc5a7d48b1474 |
| Username | mse-gucc |
| Volume of unit cell | 4819.303 Ang3 |