Host properties
Host chemical formula WSe2
Calculation supercell 441
Host spacegroup symbol 187
Host energy [eV] -346.788
Structural properties
Impurity species Ir
Impurity type interstitial
Depth parameter -0.001
Extension factor 1.246
Defect setup position int0
Electronic properties
Magnetic moment 1
Total energy [eV] -335.489
Formation energy [eV] 20.157
Dopant chemical potential [eV] -8.857
Total energy convergence [eV] 0.253
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 13.276 0.000 0.000 Yes
2 -6.638 11.497 0.000 Yes
3 0.000 0.000 18.359 No
Lengths [Å] 13.276 13.276 18.359
Angles [°] 90.000 90.000 120.000
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