| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.334 | 0.132 | -0.031 | True |
| 2 | 0.132 | 16.903 | 0.103 | True |
| 3 | -0.031 | 0.103 | 17.019 | True |
| Lengths: | 17.335 | 16.903 | 17.019 |
| Angles: | 89.306 | 90.203 | 89.116 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 213 |
| Total energy | -588.905 eV |
| Maximum force | 0.760 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.685 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 | 1 |
| Random (unique) ID | cd47fdd781a8e4f28cb7a61882d9a55a |
| Username | mse-gucc |
| Volume of unit cell | 4985.842 Ang3 |