| Formula | OZr4Br12 |
| Reduced formula | OZr4Br12 |
| Stoichiometry | AB4C12 |
| Number of species | 3 |
| Number of atoms | 17 |
| Unique ID | Zr4Br12O |
| Unit cell length [Å] | 12.815 |
| X | Zr |
| Y | Br |
| XY3 formula units | 4 |
| Adsorbate | O |
| Workfunction [V] | 4.829 |
| Adsorption energy [eV] | -2.009 |
| Coverage | 0.250 |
| Energy [eV] | -1678.935 |
| Maximum force [eV/Å] | 0.007 |
| Maximum stress component [eV/Å3] | 0.001 |
| Total magnetic moment [μB] | 0.000 |