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Electronic band structures

The electronic band structures for all topological nontrivial results are stored in the bands folder.

mcif files

The magnetic structure files for the nontrivial collinear magnetic ground states are in the structs folder.

Trace files

The trace.txt file for the magnetic structures with magnetic space group other than '1.1' generated by the MVasp2trace are in the trace folder.

In all folder above, there are two subfolders woU and U to denote the cases for DFT calulations without Hubbard U and with it.

Codes

The codes for automatic analysis of magnetic space group are in the mspg folder. You can install it by just run install.sh if all the required package are already installed. To use it, you should have pymatgen package which we use to import mcif files. In the test subfolder, you can directly run test_mspg.py to see its functionality to read the magnetic space group from a mcif file.