| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.799 | -0.070 | 0.029 | True |
| 2 | -0.070 | 19.840 | 0.031 | True |
| 3 | 0.029 | 0.031 | 19.852 | True |
| Lengths: | 19.799 | 19.840 | 19.852 |
| Angles: | 89.822 | 89.832 | 90.403 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 102 |
| Total energy | -590.967 eV |
| Maximum force | 0.099 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 59.762 months |
| Items | |
|---|---|
| ASE-calculator name | vasp |
| Net charge in unit cell | 0.000 |e| |
| Chemical formula | C60H18 |
| Number of atoms | 78 |
| Periodic boundary conditions | [ True True True] |
| perms_num | 2 |
| Random (unique) ID | 1e4c9b9d9f7f9642bf65478ed264da2d |
| Username | mse-gucc |
| Volume of unit cell | 7797.880 Ang3 |