| Formula | Cr2Mo2S8 |
| Reduced formula | CrMoS4 |
| Stoichiometry | ABC4 |
| Number of species | 3 |
| Number of atoms | 12 |
| Unique ID | 2CrMoS4-2-T1-1 |
| Unit cell area [Å2] | 35.109 |
| Prototype material | CdI2 |
| Number of alloy elements | 2 |
| Energy [eV] | -81.217 |
| Maximum force [eV/Å] | 0.008 |
| Maximum stress component [eV/Å3] | 0.000 |
| Total magnetic moment [μB] | -0.000 |