| Full formula | Space group | HM | HALL | Lattice system | Band gap | Structure file | Source |
|---|---|---|---|---|---|---|---|
| Lu3 | 166 | R-3m | -R 3 2" | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Tm3 | 166 | R-3m | -R 3 2" | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Ne | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| H | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| H | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Gd | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| La | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Pr | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Yb | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| U | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Eu | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Yb | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Kr | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Sr | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| V | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Rb | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Ta | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| V | 229 | Im-3m | -I 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 |
| Al | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |