| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.910 | -0.084 | -0.207 | True |
| 2 | -0.084 | 16.452 | -0.225 | True |
| 3 | -0.207 | -0.224 | 16.222 | True |
| Lengths: | 15.912 | 16.454 | 16.225 |
| Angles: | 91.570 | 91.472 | 90.585 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 239 |
| Total energy | -595.209 eV |
| Maximum force | 0.572 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.664 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 | 575e5fe51ccc2170aea8539b7437551d |
| Username | mse-gucc |
| Volume of unit cell | 4244.551 Ang3 |