Host properties
Host chemical formula MoSe2
Calculation supercell 441
Host spacegroup symbol 187
Host energy [eV] -320.736
Structural properties
Impurity species Ru
Impurity type adsorbate
Depth parameter 1.648
Extension factor 0.874
Defect setup position ads1
Electronic properties
Magnetic moment 2
Total energy [eV] -325.762
Formation energy [eV] 4.216
Dopant chemical potential [eV] -9.242
Total energy convergence [eV] -0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 13.279 0.000 0.000 Yes
2 -6.639 11.500 0.000 Yes
3 0.000 0.000 18.338 No
Lengths [Å] 13.279 13.279 18.338
Angles [°] 90.000 90.000 120.000
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