| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.248 | 0.588 | -0.257 | True |
| 2 | 0.589 | 16.245 | -0.043 | True |
| 3 | -0.257 | -0.043 | 16.705 | True |
| Lengths: | 16.260 | 16.256 | 16.707 |
| Angles: | 90.330 | 91.790 | 85.847 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 93 |
| Total energy | -623.135 eV |
| Maximum force | 0.867 eV/Ang |
| Maximum stress on unit cell | 0.004 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.685 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 | c4dd78f7cd6bd76fcfa943f72d6c8e90 |
| Username | mse-gucc |
| Volume of unit cell | 4402.130 Ang3 |