Host properties
Host chemical formula MoTe2
Calculation supercell 331
Host spacegroup symbol 187
Host energy [eV] -163.303
Structural properties
Impurity species As
Impurity type adsorbate
Depth parameter 2.518
Extension factor 1.219
Defect setup position ads1
Electronic properties
Magnetic moment 3
Total energy [eV] -165.130
Formation energy [eV] 2.854
Dopant chemical potential [eV] -4.681
Total energy convergence [eV] -0.001
  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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