| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.837 | 0.000 | 0.292 | True |
| 2 | 0.000 | 16.961 | 0.000 | True |
| 3 | 0.289 | 0.000 | 15.565 | True |
| Lengths: | 16.839 | 16.961 | 15.568 |
| Angles: | 90.000 | 87.944 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 32 |
| Total energy | -600.810 eV |
| Maximum force | 0.447 eV/Ang |
| Maximum stress on unit cell | 0.002 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 | 241983a77ac7327b44d7c404a3f1cfd3 |
| Username | mse-gucc |
| Volume of unit cell | 4443.251 Ang3 |