Host properties
Host chemical formula SnS2
Calculation supercell 331
Host spacegroup symbol 187
Host energy [eV] -107.586
Structural properties
Impurity species Cl
Impurity type interstitial
Depth parameter -0.000
Extension factor 1.136
Defect setup position int0
Electronic properties
Magnetic moment 1
Total energy [eV] -104.634
Formation energy [eV] 4.801
Dopant chemical potential [eV] -1.850
Total energy convergence [eV] 0.051
  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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