| Full formula | Space group | HM | HALL | Lattice system | Band gap | Structure file | Source |
|---|---|---|---|---|---|---|---|
| Al2Si2Tb | 164 | P-3m1 | -P 3 2" | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| CuF3Rb | 123 | P4/mmm | -P 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| NaNbO3 | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| HSnTi3 | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| CoSi3Th | 107 | I4mm | I 4 -2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Ho2O2S | 164 | P-3m1 | -P 3 2" | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| EuGe2Zn2 | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Al4La | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| As2Ru2Sr | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| BaCu2S2 | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Br3CsGe | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| AuCl3Cs | 123 | P4/mmm | -P 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| LuRu2Si2 | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Cu2Si2Th | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| As2BaRu2 | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| CaCu2Si2 | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Al2Ge2Yb | 164 | P-3m1 | -P 3 2" | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| As2CsFe2 | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Ge2Rh2Sr | 139 | I4/mmm | -I 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| CeRhSi3 | 107 | I4mm | I 4 -2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |