| Full formula | Space group | HM | HALL | Lattice system | Band gap | Structure file | Source |
|---|---|---|---|---|---|---|---|
| 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 |
| K | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Se | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Si | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Sn | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Se | 166 | R-3m | -R 3 2" | Hexagonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Zr | 229 | Im-3m | -I 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| Ho | 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 |
| CaPb | 123 | P4/mmm | -P 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| HPd | 225 | Fm-3m | -F 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| K2 | 141 | I41/amd | I 4bw 2bw -1bw | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| RhTi | 123 | P4/mmm | -P 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| RhV | 123 | P4/mmm | -P 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| AuCu | 123 | P4/mmm | -P 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| BiNa | 123 | P4/mmm | -P 4 2 | Tetragonal | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| ErMg | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |
| RhSi | 221 | Pm-3m | -P 4 2 3 | Cubic | 0.00000 eV | CIF | POSCAR | LAMMPS | OQMD |