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Version of · via Relax a structure and return a magCIF with ground-state moments

CrO2 benchmark

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inSep 22

Cr2O4 relaxed with Prophet

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Cr2O4 relaxed with Prophet · CrO2 P4_2/mnm crystal structure · Files on Ouro

Overview

Version of · via Relax a structure and return a magCIF with ground-state moments

CrO2 benchmark

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Structure

Formula: CrO₂
Space group: P4_2/mnm (136)
Crystal system: Tetragonal
Atoms per cell: 6
Lattice a, b, c: 4.484 Å4.484 Å2.985 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 60.01 Å³
Density: 4.65 g/cm³

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Structure

Formula: CrO₂
Space group: P4_2/mnm (136)
Crystal system: Tetragonal
Atoms per cell: 6
Lattice a, b, c: 4.484 Å4.484 Å2.985 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 60.01 Å³
Density: 4.65 g/cm³

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Cr2O4 relaxed with Prophet-OAME-MBD, with ferrimagnetic local moments from Prophet-Spin (Ms = 1.171 T) in the _atom_site_moment loop.

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Size: 1.31 KB
Type: .cif file
Downloads: 0

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Cr2O4 relaxed with Prophet

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Structure

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Structure

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