| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 18.701 | 0.077 | -0.076 | True |
| 2 | 0.077 | 18.638 | 0.058 | True |
| 3 | -0.076 | 0.058 | 18.599 | True |
| Lengths: | 18.701 | 18.638 | 18.599 |
| Angles: | 89.646 | 90.466 | 89.529 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 47 |
| Total energy | -618.153 eV |
| Maximum force | 1.014 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 744.852 au |
| Age | 53.934 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 | 8fb840aff11e7fb4b434da667ff91bf8 |
| Username | mse-gucc |
| Volume of unit cell | 6482.213 Ang3 |