Bader analysis: TiNiSi

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Atom Settings:

  Ti Color: (,,)


  Ti Size:


  Ni Color: (,,)


  Ni Size:


  Si Color: (,,)


  Si Size:



Connection Settings:

TiTi Connection Max. Length:

TiNi Connection Max. Length:

TiSi Connection Max. Length:

NiNi Connection Max. Length:

NiSi Connection Max. Length:

SiSi Connection Max. Length:

TiTi Connection Radius:

TiNi Connection Radius:

TiSi Connection Radius:

NiNi Connection Radius:

NiSi Connection Radius:

SiSi Connection Radius:



Bader Charge:


Bader Coefficient:


Scale Sphere Postition X-Shift:

Scale Sphere Position Y-Compress:

Show Scale Spheres:



Add Polyhedra:

Atom Centered

Polyhedron Radius:

Material Transparency:

Material Color: (,,)

Non Centered

Material Transparency:

Material Color: (,,)



Template Settings:



System Name: TiNiSi
Structure Type: TiNiSi#MgSrSi
HMS Space Group:
Number of Unique Sites: 3

Atom type 1
Profile: Ti-0.000000
PSP type: 0
Localized electrons: 0.417000
Atomic charge: 1.077
Num. of equivalent sites: 4 equivalent sites

Atom type 2
Profile: Ni-0.000000
PSP type: 0
Localized electrons: 3.692000
Atomic charge: -0.748
Num. of equivalent sites: 4 equivalent sites

Atom type 3
Profile: Si-0.000000
PSP type: 0
Localized electrons: 0.000000
Atomic charge: -0.33
Num. of equivalent sites: 4 equivalent sites

Hartwigsen-Goedecker-Hutter psp for Ni, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Si, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Ti, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Ni, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Si, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Ti, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Ni, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Si, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Ti, from PRB58, 3641 (1998)
Version 7.10.5 of ABINIT
DFT Method: Local Density Approximation
Atomic Volume Partioning Method: Bader

Bader Scheme Contributor: jvanbuskirk
Calculation was completed on: 05-06-2020