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 Weyl semimetal screening procedure with the relative SOC and nonSOC band structures. 


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HOW TO CITE
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If you use these data for publication purposes, please cite:
* Grassano D., Marzari N., Campi, D.  (2023) arXiv.2308.01663


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CONTENTS
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structures/*.xsf                                              - Structures of the materials on which the screening has been performed in XSF format for viewing using XCrySDen
structures/*.cif                                              - Structures of the materials on which the screening has been performed in CIF format
bands/*_[SOC/NOSOC].dat                                       - Plot data of the SOC/non-SOC band structures for the materials studied in this work.

exports.aiida                                                 - Database containing all data produced in the work, in the form of an AiiDA [1] export file (generated with AiiDA v2.2.2). 
    groups:
        semimetals_2dlayered_structures                       - Database of the materials structures used in this work
        semimetals_2dlayered_SOC_bands                        - Database of the SOC band structures and its provenance for the topological materials
        semimetals_2dlayered_NOSOC_bands                      - Database of the non-SOC band structures and its provenance for the topological materials
        semimetals_2dlayered_Z2pack3DChernWorkChain           - Database of the workchain used to run the Weyl semimetal screening
        semimetals_2dlayered_chern_unfolded_crossings_final   - Database of the topological crossings identified in the screening
        semimetals_2dlayered_chern_refined_dispersion_final   - Database of the bands dispersion in proximity of the crossings for the topological materials identified in the screening
LIST.json                                                     - List of all the materials studied in this work including the one excluded at the initial band step
README.txt                                                    - this README file

NOTES: Note that the ICSD initial structures are protected by copyright and were therefore not included.

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HOW TO IMPORT/VISUALIZE THE STRUCTURES
=======================================


You can use XCrySDen [2] to visualize the structures in the .xsf format.


You can also use ASE [3] 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('structures/InMnTi2.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/v2.2.2/intro/get_started.html to install AiiDA and https://aiida.readthedocs.io/projects/aiida-core/en/v2.2.2/intro/installation.html for creating a new profile


* import the database:
verdi -p <YOUR_PROFILE> archive import FILE_NAME.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. 
    Comput. Mater. Sci. 111, 218 (2016)[f], http://www.aiida.net;
    S.P. Huber, et al. Scientific Data 7, 300 (2020).
[2] A. Kokalj, Comput. Mater. Sci. 28, 155 (2003) , http://www.xcrysden.org/
[3] 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/