| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.140 | 0.000 | -0.483 | True |
| 2 | 0.000 | 17.053 | 0.000 | True |
| 3 | -0.479 | 0.000 | 16.137 | True |
| Lengths: | 15.148 | 17.053 | 16.144 |
| Angles: | 90.000 | 93.528 | 90.000 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 41 |
| Total energy | -619.411 eV |
| Maximum force | 0.342 eV/Ang |
| Maximum stress on unit cell | 0.001 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 59.759 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 | 4 |
| Random (unique) ID | e17d1aa9f6fca9e870effd0b715a8974 |
| Username | mse-gucc |
| Volume of unit cell | 4162.465 Ang3 |