| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.397 | -0.051 | -0.019 | True |
| 2 | -0.051 | 19.344 | 0.068 | True |
| 3 | -0.019 | 0.068 | 19.248 | True |
| Lengths: | 19.397 | 19.345 | 19.248 |
| Angles: | 89.598 | 90.115 | 90.301 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 141 |
| Total energy | -623.253 eV |
| Maximum force | 0.233 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 52.687 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H24 |
| Number of atoms | 84 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 1 |
| Random (unique) ID | cd85154ddc525bf493b3a3117edf5387 |
| Username | mse-gucc |
| Volume of unit cell | 7222.203 Ang3 |