Summary of README.txt:
- HOW TO CITE
- CONTENTS
- HOW TO IMPORT/VISUALIZE THE STRUCTURES
- HOW TO IMPORT THE DATABASE WITH AIIDA
- EXTERNAL REFERENCES


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This repository contains the initial structures and the aiida exports for the z2 screening procedure with the relative SOC and nonSOC band structures of the topological materials identified. 


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HOW TO CITE
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If you use these data for publication purposes, please cite:
* Grassano, D., Campi, D., Marrazzo, A., & Marzari, N. (2022). arXiv:2205.02583.


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CONTENTS
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structures/*.xsf                                  - 603 2D exfoliated structures taken from the MC2D [1] of the materials on which the screening has been performed in XSF format for viewing using XCrySDen
structures/*.cif                                  - 603 2D exfoliated structures taken from the MC2D [1] of the materials on which the screening has been performed in CIF format
bands/*.dat                                       - 11 Plot data of the SOC band structures for the topological materials found
bands/*.pdf                                       - 11 plots of the SOC (red) and non SOC (black) band structures for the topological materials found
z2screening_MC_bands_nosoc.aiida                  - Database of the nonSOC band structures and its provenance for the topological materials, in the form of an AiiDA [1] export file (generated with AiiDA v1.6.5). 
z2screening_MC_bands_soc.aiida                    - Database of the SOC band structures and its provenance for the topological materials, in the form of an AiiDA [1] export file (generated with AiiDA v1.6.5). 
z2screening_MCstructures_recentered.aiida         - Database of the structures of the topological materials recentered in the unit cell, in the form of an AiiDA [1] export file (generated with AiiDA v1.6.5). 
z2screening_MC_z2workchains.aiida                 - Database of the screening workchains and all the related provenance for the topological materials, in the form of an AiiDA [2] export file (generated with AiiDA v1.6.5). 
README.txt                                        - this README file


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HOW TO IMPORT/VISUALIZE THE STRUCTURES
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You can use XCrySDen [3] to visualize the structures in the .xsf format.


You can also use ASE [4] to import/manipulate the structures, within a Python
shell, in the following way:


* make sure ASE is installed:


pip install ase=3.12.0


* open e.g. an ipython shell:


ipython


from ase.io import read
structure_ase = read('optimized_2d_structures/47df4485-5c81-4597-921b-70f06df6a848.xsf')


* you can also visualize it using the ASE viewer:


from ase.visualize import view
view(structure_ase)


* in addition, if you are using AiiDA [1], from a verdi shell you can also directly convert the ASE structure into an AiiDA one:


from ase.io import read
StructureData = DataFactory('structure')
structure = StructureData(ase=read('optimized_2d_structures/47df4485-5c81-4597-921b-70f06df6a848.xsf'))

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HOW TO IMPORT THE DATABASE WITH AIIDA
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For AiiDA [1] users, the full database and its provenance is provided as an AiiDA export file.
To import the 2D database into your AiiDA db:


* Follow the instruction found at https://aiida.readthedocs.io/projects/aiida-core/en/v1.6.5/intro/get_started.html to install AiiDA and https://aiida.readthedocs.io/projects/aiida-core/en/v1.6.5/intro/installation.html for creating a new profile


* import the database:
verdi -p <YOUR_PROFILE> archive import two_dimensional_database.aiida

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EXTERNAL REFERENCES
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[1] D. Campi, N. Mounet, M. Gibertini, G. Pizzi, N. Marzari, Materials Cloud Archive 2022.84 (2022), doi: 10.24435/materialscloud:36-nd. 
[2] G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari and B. Kozinsky, 
    Comput. Mater. Sci. 111, 218 (2016)[f], http://www.aiida.net;
    S.P. Huber, et al. Scientific Data 7, 300 (2020).
[3] A. Kokalj, Comput. Mater. Sci. 28, 155 (2003) , http://www.xcrysden.org/
[4] A. H. Larsen, J. J. Mortensen, J. Blomqvist, I. E. Castelli, R. Christensen, et al, J. Phys.: Condens. Matter, 29, 273002 (2017), https://wiki.fysik.dtu.dk/ase/