Host properties
Host chemical formula MoTe2
Calculation supercell 331
Host spacegroup symbol 187
Host energy [eV] -163.303
Structural properties
Impurity species Te
Impurity type interstitial
Depth parameter 0.562
Extension factor 1.164
Defect setup position ads1
Electronic properties
Magnetic moment 2
Total energy [eV] -164.428
Formation energy [eV] 2.019
Dopant chemical potential [eV] -3.144
Total energy convergence [eV] -0.003
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 10.642 0.000 0.000 Yes
2 -5.321 9.216 0.000 Yes
3 0.000 0.000 18.610 No
Lengths [Å] 10.642 10.642 18.610
Angles [°] 90.000 90.000 120.000
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