| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.568 | -0.005 | -0.040 | True |
| 2 | -0.005 | 19.500 | 0.104 | True |
| 3 | -0.040 | 0.105 | 19.499 | True |
| Lengths: | 19.568 | 19.500 | 19.499 |
| Angles: | 89.386 | 90.235 | 90.029 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 147 |
| Total energy | -619.302 eV |
| Maximum force | 0.084 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 54.689 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 | 9f7e32ec3f865d45a0518a82397b296e |
| Username | mse-gucc |
| Volume of unit cell | 7440.143 Ang3 |