| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 9.231 | 1.210 | 1.727 | True |
| 2 | 1.217 | 16.213 | 2.152 | True |
| 3 | 1.735 | 2.161 | 6.372 | True |
| Lengths: | 9.468 | 16.400 | 6.949 |
| Angles: | 63.490 | 63.231 | 77.135 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 46 |
| Total energy | -107.098 eV |
| Maximum force | 109.571 eV/Ang |
| Maximum stress on unit cell | 1.892 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 53.934 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 | b1b5b1b59d5f6920288da98790ebbd4a |
| Username | mse-gucc |
| Volume of unit cell | 861.805 Ang3 |