Bader analysis: MgCu2

Atom Settings:

  Cu Color: (,,)

  Cu Size: Å

  Mg Color: (,,)

  Mg Size: Å

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Connection Settings:

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Bader Charge:

Bader Coefficient:

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Scale Sphere Position Y-Compress:

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Template Settings:

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System Name: MgCu2
Structure Type: Laves(cub)#MgCu2
HMS Space Group:
Number of Unique Sites: 2

Atom type 1
Profile: Cu-0.000000
PSP type: 1
Localized electrons: 5.5109475
Atomic charge: -0.697
Num. of equivalent sites: 4 equivalent sites

Atom type 2
Profile: Mg-0.000000
PSP type: 0
Localized electrons: 0.0
Atomic charge: 1.402
Num. of equivalent sites: 2 equivalent sites

Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Mg, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Mg, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Mg, 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: 15-11-2022