First-principles data for skyrmionic spinel GaV4S8

This dataset contains first-principles results obtained for the lacunar spinel GaV4S8, which is the subject of our paper "Dzyaloshinskii-Moriya interactions, Néel skyrmions and V4 magnetic clusters in multiferroic lacunar spinel GaV4S8" (arXiv:2307.05733). The input and output files for the following software are included:

1) RSPt - calculation of the electronic properties and magnetic interactions (Heisenberg exchange in "jfile" files and Dzyaloshinskii-Moriya exchange in "dmfile" files) using density functional theory and DFT+U method. The magnetic moments, electronic occupations, total energies and other properties are listed in the "output-RSPt" files. The main input file "symt.inp" with the crystal structure from previously reported experiments is also included.

2) UppASD - temperature-dependent spin dynamics simulations using the calculated atomistic interactions in "jfile" and "dmfile". The input file "inpsd.dat" is included.

3) mumax3 - micromagnetic simulations using the parameters listed in the main text of the paper. Examples of input file and calculated magnetization distribution (.ovf file) are included.