| Full formula | Space group | HM | HALL | Lattice system | Band gap | Structure file | Source |
|---|---|---|---|---|---|---|---|
| Ba2La4Mn5Sn1O18 | 1 | P1 | P 1 | Triclinic | 0.00000 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Ca12Zr8Fe8Si4O48 | 142 | I41/acd | I 4bw 2aw -1bw | Tetragonal | 2.77730 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Mg1Zr3Tl10Mo12O48 | 155 | R32 | R 3 2" | Hexagonal | 2.94350 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Ca5Dy3Ti5Mn3O24 | 1 | P1 | P 1 | Triclinic | 0.53240 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Ca5Ho3Ti5Mn3O24 | 1 | P1 | P 1 | Triclinic | 0.55370 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Ca8V12Co8Ag4O48 | 142 | I41/acd | I 4bw 2aw -1bw | Tetragonal | 1.97800 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Na4Ca8V12Co8O48 | 142 | I41/acd | I 4bw 2aw -1bw | Tetragonal | 2.20210 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Ca8Y4Al14Cr4Si2O48 | 1 | P1 | P 1 | Triclinic | 0.50700 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Ti2H20N6F10 | 9 | Cc | C -2yc | Monoclinic | 0.95330 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Ca5Y3Ti5Mn3O24 | 1 | P1 | P 1 | Triclinic | 0.54910 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Na2Ca6Al2Fe6Si16O48 | 13 | P2/c | -P 2yc | Monoclinic | 3.95280 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Li6Ti6Fe2P12O48 | 1 | P1 | P 1 | Triclinic | 2.40590 eV | CIF | POSCAR | LAMMPS | Materials Project |
| K4Mn2H4O2F10 | 11 | P21/m | -P 2yb | Monoclinic | 1.33850 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Co10P8H20O40 | 15 | C2/c | -C 2yc | Monoclinic | 2.72130 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Fe6H12Pb1S4O28 | 166 | R-3m | -R 3 2" | Hexagonal | 1.22390 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Ca3La5Mn7Cr1O24 | 1 | P1 | P 1 | Triclinic | 0.00000 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Al4C3 | 1 | P1 | P 1 | Triclinic | 0.00000 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Co1H12Cl2O6 | 12 | C2/m | -C 2y | Monoclinic | 3.07150 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Li2Fe6Si2P2O16 | 7 | Pc | P -2yc | Monoclinic | 2.56430 eV | CIF | POSCAR | LAMMPS | Materials Project |
| Ca2Al4Si8H14O31 | 1 | P1 | P 1 | Triclinic | 2.86990 eV | CIF | POSCAR | LAMMPS | Materials Project |