| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.867 | 0.016 | -0.267 | True |
| 2 | 0.017 | 16.451 | -0.103 | True |
| 3 | -0.267 | -0.102 | 17.088 | True |
| Lengths: | 16.869 | 16.451 | 17.090 |
| Angles: | 90.702 | 91.804 | 89.879 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 24 |
| Total energy | -595.946 eV |
| Maximum force | 0.579 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.653 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 2 |
| Random (unique) ID | fb7fbbec3f44eb2758c1a9b3438c6d8f |
| Username | mse-gucc |
| Volume of unit cell | 4740.028 Ang3 |