| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 15.817 | 0.427 | -0.102 | True |
| 2 | 0.429 | 15.850 | 0.090 | True |
| 3 | -0.106 | 0.094 | 16.442 | True |
| Lengths: | 15.823 | 15.856 | 16.443 |
| Angles: | 89.357 | 90.729 | 86.906 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 44 |
| Total energy | -616.709 eV |
| Maximum force | 0.554 eV/Ang |
| Maximum stress on unit cell | 0.001 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 | b5edc0ee48aff6bf37dc274d0b53290c |
| Username | mse-gucc |
| Volume of unit cell | 4118.665 Ang3 |