| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.759 | -0.017 | -0.091 | True |
| 2 | -0.017 | 19.773 | -0.001 | True |
| 3 | -0.091 | -0.001 | 19.864 | True |
| Lengths: | 19.759 | 19.773 | 19.864 |
| Angles: | 90.005 | 90.529 | 90.097 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 137 |
| Total energy | -616.492 eV |
| Maximum force | 0.044 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 | 7ae2d3cd9149f40d3ad23654261db7e4 |
| Username | mse-gucc |
| Volume of unit cell | 7760.369 Ang3 |