| Full formula | Space group | HM | HALL | Lattice system | Band gap | Structure file | Source |
|---|---|---|---|---|---|---|---|
| H | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Np | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Lu | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Mg | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Gd | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Li | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| AuMn | 123 | P4/mmm | -P 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| FeV | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| RuTa | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Fe | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Ni | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Ge | 229 | Im-3m | -I 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 |
| Kr | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Ne | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Ne | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Ne | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Sb | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Th | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| He | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |