| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.425 | -0.438 | -0.167 | True |
| 2 | -0.439 | 16.892 | 0.140 | True |
| 3 | -0.167 | 0.139 | 16.674 | True |
| Lengths: | 16.431 | 16.898 | 16.675 |
| Angles: | 89.031 | 91.171 | 93.022 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 177 |
| Total energy | -592.860 eV |
| Maximum force | 1.208 eV/Ang |
| Maximum stress on unit cell | 0.002 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 52.705 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 | 54dc83ca1a73aa1a6bce73dcf3f28ed7 |
| Username | mse-gucc |
| Volume of unit cell | 4621.950 Ang3 |