| Axis | x | y | z | Periodic |
|---|---|---|---|---|
| 1 | 19.681 | 0.026 | 0.063 | True |
| 2 | 0.027 | 19.588 | 0.031 | True |
| 3 | 0.063 | 0.031 | 19.452 | True |
| Lengths: | 19.681 | 19.588 | 19.452 |
| Angles: | 89.818 | 89.630 | 89.845 |
| band structure | |||
| dos |
| Key | Value |
|---|---|
| Uniqe row ID | 17 |
| Total energy | -596.384 eV |
| Maximum force | 0.062 eV/Ang |
| Maximum stress on unit cell | 0.000 eV/Ang3 |
| Sum of atomic masses in unit cell | 738.804 au |
| Age | 54.658 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 | 97432eeea4bfd1f8b68e15995ced2b2f |
| Username | mse-gucc |
| Volume of unit cell | 7498.766 Ang3 |