Chiral phonons in metal–organic frameworks as quantum sensors for the direct detection of dark matter - supplementary data

These are supplementary data to the preprint linked in the related identifiers. The data include input and output files of density functional theory (DFT) calculations of phonon energies and eigenvectors of the MOFs AgCl(phenanthroline), Cd(guanadinium)(formate)3, CuCl(pyrimidine), Li2(tartrate), Sr(tartrate), and Zn(NH4)(formate)3. File extensions: .abi - Input file for the Abinit DFT software package. .psp8- Pseudopotential file, used as additional input for DFT calculations. .nc - NetCDF files containing the phonon eigenvectors, energies, and Born effective charges. .m - MATLAB scripts for plotting the phonon chirality. .abi, .psp8, and .m files can be viewed in a standard text editor. Data within the .nc files can be extracted using NetCDF (v. 4, www.unidata.ucar.edu/software/netcdf). The .nc files are labeled "disp", "grid", and "gamme" depending on whether they contain phonon data for a high symmetry path through reciprocal space, a grid of points in reciprocal space, or only the Gamma point, respectively. The DFT calculations can be replicated using the .abi and .psp8 files and the Abinit software package (v. 10, www.abinit.org). The phonon band structure can be plotted using the included MATLAB scripts (v. 2025b, www.mathworks.com/products/matlab.html) over the high-symmetry points ("chiral_disp.m") or on a grid ("chiral_grid.m"). The associated dark-matter calculations of the MOFs plus GaAs and LiNbO3 are performed with the scripts in the linked GitHub repository (https://github.com/MatasMarek/Phonodark_MOF_Chiral_phonon_detection). The main files are: - inputs/ – PhonoDark input files specifying the material, detector, and dark-matter parameters for each run. - DFT input files: - POSCAR - equilibrium positions of atoms - FORCE_CONSTANTS - second order force constants (optional) BORN - Born effective charges - inputs/ - material/ - (material name)/ (material_info).py - set the material parameters such as nucleon numbers and spins - numerics/ (numerics_info).py - list of numerics parameters - physics_model/ (physics_model_info).py - parameters defining the scattering potential- calculator_haxxored.py – Modified PhonoDark calculator that reads the inputs and produces the dark-matter output files.- run.sh – Example shell script that runs the calculator over the chosen input set.- postprocess.py – Post-processing script that collects raw outputs into compact tables/HDF5 files used in the analysis.- plot_run.py – Plotting script that reads the processed data and reproduces the exclusion-limit figures used in the preprint.