| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.545 | 0.107 | 0.051 | True |
| 2 | 0.107 | 18.956 | -0.106 | True |
| 3 | 0.051 | -0.106 | 18.992 | True |
| Lengths: | 18.546 | 18.957 | 18.992 |
| Angles: | 90.640 | 89.689 | 89.344 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 119 |
| Total energy | -616.110 eV |
| Maximum force | 0.348 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.802 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 | 2b2809750f53d7f55f9c97a72df0894b |
| Username | mse-gucc |
| Volume of unit cell | 6676.130 Ang3 |