| Formula | Nb2I6O2 |
| Reduced formula | NbI3O |
| Stoichiometry | ABC3 |
| Number of species | 3 |
| Number of atoms | 10 |
| Unique ID | Nb2O2I6 |
| Unit cell volume [Å3] | 324.801 |
| Heat of formation [eV/atom] | -1.115 |
| Energy [eV] | -50.925 |
| Maximum force [eV/Å] | 0.752 |
| Maximum stress component [eV/Å3] | 0.012 |