Proximity-Induced Spin Reorientation in Monolayer CrI3 on Hexagonal WTe2

This dataset supports the manuscript “Proximity-Induced Spin Reorientation in Monolayer CrI3 on Hexagonal WTe2”. The repository contains the input files, output data, post-processing files, and figure data used in the study. The dataset follows the complete SIESTA → GROGUPY → VAMPIRE workflow: spin-orbit-coupled density-functional theory calculations, relativistic spin-Hamiltonian extraction, and finite-temperature atomistic Monte Carlo simulations. The SIESTA folder contains structural models, input files, pseudopotentials, and selected output files for the CrI3/WTe2 heterostructure, isolated CrI3 reference calculations, stacking and interlayer-distance scans, spin-orbit orientation scans, Mulliken population analyses, and projected electronic-structure calculations. The GROGUPY folder contains the input descriptions and serialized output files used to extract bond-resolved relativistic exchange tensors and onsite anisotropy matrices from the SIESTA electronic-structure data. The VAMPIRE folder contains the converted atomistic spin-model input files and raw Monte Carlo outputs used to determine the finite-temperature magnetic ordering scale. The figure_data folder contains human-readable numerical data files for the main manuscript figures. The dataset is intended to make the first-principles-to-finite-temperature workflow reproducible and browsable. It includes the data needed to verify the main results of the manuscript: the spin-orbit DFT magnetic-orientation energy differences, layer-resolved electronic structure, isotropic exchange interactions, relativistic anisotropy decomposition, and VAMPIRE magnetization and susceptibility curves.