| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 17.879 | 0.401 | -0.272 | True |
| 2 | 0.401 | 17.932 | 0.298 | True |
| 3 | -0.273 | 0.299 | 18.068 | True |
| Lengths: | 17.886 | 17.939 | 18.072 |
| Angles: | 88.121 | 91.715 | 87.451 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 63 |
| Total energy | -615.817 eV |
| Maximum force | 0.965 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 | 9f5bb626a662a38c6ecd6c252a260d5f |
| Username | mse-gucc |
| Volume of unit cell | 5786.753 Ang3 |