| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.587 | 0.395 | -0.407 | True |
| 2 | 0.396 | 17.401 | -0.030 | True |
| 3 | -0.407 | -0.030 | 16.747 | True |
| Lengths: | 17.596 | 17.406 | 16.752 |
| Angles: | 90.232 | 92.717 | 87.409 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 103 |
| Total energy | -620.395 eV |
| Maximum force | 1.391 eV/Ang |
| Maximum stress on unit cell | 0.003 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 56.915 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 | d2cc019aa28497c1c5e7a27f147f4add |
| Username | mse-gucc |
| Volume of unit cell | 5119.733 Ang3 |