| Formula | NbS2 |
| Reduced formula | NbS2 |
| Stoichiometry | AB2 |
| Number of species | 2 |
| Number of atoms | 3 |
| Unique ID | NbS2 |
| Unit cell volume [Å3] | 107.707 |
| Heat of formation [eV/atom] | -1.084 |
| Energy [eV] | -21.736 |
| Maximum force [eV/Å] | 0.110 |
| Maximum stress component [eV/Å3] | 0.004 |