| Full formula | Space group | HM | HALL | Lattice system | Band gap | Structure file | Source |
|---|---|---|---|---|---|---|---|
| CsF | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| CoSi | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| NZr | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| AuC | 187 | P-6m2 | P -6 2 | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| CdTm | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| AlTb | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| CaTl | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| MnPd | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| BrCs | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| I | 69 | Fmmm | -F 2 2 | Orthorhombic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| He | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| PZr | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| PbTe | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Tm2 | 194 | P63/mmc | -P 6c 2c | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| NbS | 187 | P-6m2 | P -6 2 | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Sc2 | 194 | P63/mmc | -P 6c 2c | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| NNi | 216 | F-43m | F -4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| CdS | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| BaSe | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| ClH | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |