Host properties
Host chemical formula SnS2
Calculation supercell 331
Host spacegroup symbol 187
Host energy [eV] -107.586
Structural properties
Impurity species Pt
Impurity type adsorbate
Depth parameter 1.886
Extension factor 1.014
Defect setup position ads1
Electronic properties
Magnetic moment 2
Total energy [eV] -111.989
Formation energy [eV] 1.712
Dopant chemical potential [eV] -6.116
Total energy convergence [eV] 0.010
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 10.831 0.000 0.000 Yes
2 -5.415 9.380 0.000 Yes
3 0.000 0.000 18.228 No
Lengths [Å] 10.831 10.831 18.228
Angles [°] 90.000 90.000 120.000
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