| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.879 | -0.063 | -0.023 | True |
| 2 | -0.063 | 19.827 | 0.015 | True |
| 3 | -0.023 | 0.015 | 19.772 | True |
| Lengths: | 19.879 | 19.828 | 19.772 |
| Angles: | 89.910 | 90.133 | 90.365 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 80 |
| Total energy | -617.047 eV |
| Maximum force | 0.064 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.764 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 | e495680f519d12a32b9f2998784779f0 |
| Username | mse-gucc |
| Volume of unit cell | 7793.170 Ang3 |