| Formula | CaF2 |
| Reduced formula | CaF2 |
| Stoichiometry | AB2 |
| Number of species | 2 |
| Number of atoms | 3 |
| Unique ID | CaF2 |
| Unit cell volume [Å3] | 38.866 |
| Heat of formation [eV/atom] | -4.047 |
| Energy [eV] | -17.326 |
| Maximum force [eV/Å] | 0.020 |
| Maximum stress component [eV/Å3] | 0.040 |