Bader analysis: MoS2

Atom Settings:

  Mo Color: (,,)

  Mo Size: Å

  S Color: (,,)

  S Size: Å

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Connection Settings:

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Bader Charge:

Bader Coefficient:

Scale Sphere Postition X-Shift:

Scale Sphere Position Y-Compress:

Show Scale Spheres:

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Add Polyhedra:

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Template Settings:

Toggle Template 1 Toggle Template 2 Toggle Template 3 Toggle Unit Cell Save Image

System Name: MoS2
Structure Type: MoS2(4H)
HMS Space Group:
Number of Unique Sites: 2

Atom type 1
Profile: Mo-0.000000
PSP type: 0
Localized electrons: 0.0
Atomic charge: 0.852
Num. of equivalent sites: 2 equivalent sites

Atom type 2
Profile: S-0.000000
PSP type: 0
Localized electrons: 0.5900915
Atomic charge: -0.427
Num. of equivalent sites: 4 equivalent sites

Hartwigsen-Goedecker-Hutter psp for Mo, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for S, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Mo, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for S, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Mo, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for S, 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: 03-10-2022