| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.196 | 0.671 | -0.394 | True |
| 2 | 0.671 | 16.447 | -0.431 | True |
| 3 | -0.394 | -0.431 | 16.753 | True |
| Lengths: | 17.214 | 16.466 | 16.763 |
| Angles: | 93.029 | 92.717 | 85.397 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 97 |
| Total energy | -619.617 eV |
| Maximum force | 1.662 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.686 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 | 40c4ec30f7896aa2089b01f911f04aa5 |
| Username | mse-gucc |
| Volume of unit cell | 4725.147 Ang3 |