| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 16.687 | 0.133 | 0.119 | True |
| 2 | 0.133 | 16.682 | -0.027 | True |
| 3 | 0.119 | -0.027 | 16.599 | True |
| Lengths: | 16.688 | 16.682 | 16.599 |
| Angles: | 90.180 | 89.184 | 89.085 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 96 |
| Total energy | -619.774 eV |
| Maximum force | 0.567 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.763 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 | 7ad4d975f0b3815d44d89def400144d3 |
| Username | mse-gucc |
| Volume of unit cell | 4619.975 Ang3 |