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# Title: High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials  #
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#              Authors: Jiaqi Zhou, Samuel Poncé, and Jean-Christophe Charlier                #
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%                    Introduction to the data package : Top_materials/                        %
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There are 10 folders:

Y2C2I2/:                                                         Material for canted SHC.
Ta4Se2/, Sn2P_highsymm/, Sn2P_lowsymm/, Y2Br2_NM/, Y2Br2_FM/:    Materials for high SHC.
Y2Br2_NM/:                                                       Material for high SHR. 
Bi2/, Hf2Br2/, CuLi2As/, Ti2N2I2/:                               Materials for QSHIs. 

Folders may include (depends on material):

scf/:               Fully relativistic self-consistent calculation.  
bands/:             DFT calculation for electronic structure.
phonon/:            Phonon dispersion given by scalar-relativistic self-consistent calculation.
EPW/:               Charge conductivity calculation.
Wannierization/:    Wannierization for maximally localized Wannier functions.
Wannierization_only_projection/:   
                    Wannierization without maximal localization for WannierTools calculation.
WannierTools/:      Edge states calculation.  
SHC-xyx/:           Energy-dependent SHC calculation with spin along x direction.
SHC-xyy/:           Energy-dependent SHC calculation with spin along y direction.
SHC-xyz/:           Energy-dependent SHC calculation with spin along z direction.
spinBerry/:         k-resolved spin Berry curvature. 

The released QE v.7.3, EPW v.5.8, Wannier90 v.3.1.0, and WannierTools v2.7.1 codes were used. 
The PseudoDojo of nc-fr-04_pbe_standard_upf version was used for all elements. 



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%                  Introduction to the data package : Wannier_Hamiltonians/                   %
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It includes 1 folder for the calculation of monolayer metals consisting of 210 materials,
as well as 1 folder for the calculation of monolayer insulators consisting of 216 materials.

Every folder is named by the material's formula and space group. 

Every folder includes:

aiida.in:           Self-consistent fully-relativistic calculation input. 
aiida.out:          Self-consistent fully-relativistic calculation output.           
aiida.win:          Wannierization input.     
aiida.wout.cut:     Wannierization output, generated by ``(head -500; tail -500) < aiida.wout".     
aiida_band.dat:     Wannier bands. 
aiida_hr.dat:       Wannier Hamiltonian. 

The released QE v.7.2 and Wannier90 v.3.1.0 codes were used. 
The PseudoDojo of nc-fr-04_pbe_standard_upf version was used for all elements.