This is a collection of input and output files that were used to produce the data reported in the following publication: Chiara Cignarella, Davide Campi, and Nicola Marzari, "Searching for the thinnest metallic wire", submitted to ACS Nano in December 2023. Calculations were performed using the open-source Quantum ESPRESSO distribution which can be downloaded from www.quantum-espresso.org. DESCRIPTION AND CONTENT OF FOLDERS: Each folders has the name of the materials and contains two differents subfolders: /initial and /reconstructed, for each phase of the system. The /initial subfolders contain: -scf.in - input files for SCF ground-state calculations using pw.x -scf.out - output files from SCF ground-state calculations using pw.x -ph.in/ phXX.in - input files for PHONONS calculations using ph.x. The XX refers to the initial-to-final q point calcualted. -ph.out/ phXX.out/ ph_restart.out - output files for PHONONS calculations using ph.x. The XX refers to the initial-to-final q points calculated. When restart was used, the output is called ph_restart.out -*dyn.* - dynamical matrix files for each q of the phonon calculation generated by ph.x The /reconstructed folders contain: -scf.in - input files for SCF ground-state calculations using pw.x -scf.out - output files from SCF ground-state calculations using pw.x -ph.in/ phXX.in - input files for PHONONS calculations using ph.x. The XX refers to the initial-to-final q point calcualted. -ph.out/ phXX.out/ ph_restart.out - output files for PHONONS calculations using ph.x. The XX refers to the initial-to-final q point calcualted. When restart was used, the output is called ph_restart.out -*dyn.* - dynamical matrix files for each q of the phonon calculation generated by ph.x The folders of the final stable metallic chains (c2cu, sb2te2, ag2se2, tase3) contain also: -scf_300.in - input files for SCF ground-state calculations using pw.x with finer parameters -scf_300.out - output files for SCF ground-state calculations using pw.x with finer parameters -nscf_300.in - input files for NSCF calculations using pw.x with finer parameters -nscf_300.out - output files for NSCF ground-state calculations using pw.x with finer parameters -dos.in - input files for DOS calculation using dos.x -dos.out - output files for DOS calculation using dos.x -pdos.in - input files for PDOS calculation using projwfc.x -pdos.out - output files for PDOS calculation using projwfc.x -*.dos.fine.dat - data files containing DOS -*.projbands - data files containing PDOS projected on the band sturctures (fat band analysis), using the projwfc_to_bands.awk script The folders of the final stable metallic chains (c2cu, sb2te2, ag2se2, tase3) contain also a magnetic/ subfolder with: -*.antiferromagnet.X.in - input files for SCF ground-state calculations using pw.x with starting antiferromagnetic state, with spin along the X (X=x,y,z) direction -*.antiferromagnet.X.out - output files for SCF ground-state calculations using pw.x with starting antiferromagnetic state, with spin along the X (X=x,y,z) direction -*.ferromagnet.X.in - input files for SCF ground-state calculations using pw.x with starting ferromagnetic state, with spin along the X (X=x,y,z) direction -*.ferromagnet.X.out - output files for SCF ground-state calculations using pw.x with starting ferromagnetic state, with spin along the X (X=x,y,z) direction Folder sb2te2, ag2se2 and tase3 contain soc/ subfolder with two subfolders bands_soc/ and bands_wosoc/, with: -scf.in - input files for SCF ground-state calculations using pw.x -scf.out - output files from SCF ground-state calculations using pw.x -bands.in - input files for BANDS calculations using pw.x. -bands.out - output files for BANDS calculations using pw.x. -*dat/*.dat.gnu - data files containing BANDS structure, with or without soc -*.upf - PSEUDOPOTENTIAL used for the calculations -(ag2se2 only) *.projbands - data files for FAT BANDS analysis from projwfc.x The folder c2cu/initial contains also the three folders flexible_electronic, oxidation_reactivity, hybrid_calculations. Flexible_electronic has 5 subfolders sX, with X percentage of strain apply, containing the calculation for each strain of the bent system in 8-cell supercell: -relax.X.in - input files for RELAX calculations using pw.x -relax.X.N.out - output files for RELAX calculations using pw.x. The N refers to the n-th restart -scf.X.in - input files for SCF ground-state calculations using pw.x -scf.X.out - output files for SCF ground-state calculations using pw.x -bands.X.in - input files for BAND calculations using pw.x -bands.X.out - output files for BAND calculations using pw.x -c2cu.X.dat/c2cu.X.dat.gnu - data files containing band structures Oxidation_reactivity cointains: -relax.*.in - input files for RELAX calculations using pw.x. * refers to the configuration, named as explained in the reference paper -relax.*.out - output files for RELAX calculations using pw.x -c2cu.rVV10.nspin.in - input files for RELAX calculations using pw.x -c2cu.rVV10.nspin.out - output files for RELAX calculations using pw.x -o2.rVV10.nspin.*.in - input files for RELAX calculations using pw.x. * refers to the direction of the O2 molecule -o2.rVV10.nspin.*.out - output files for RELAX calculations using pw.x Hybrid_calculations contains a folder HSE06 aand a folder PBE, for the band structures calculation using the two functionals. Each of them contains: -scf.in - input files for SCF ground-state calculations using pw.x -scf.out - output files for SCF ground-state calculations using pw.x -*dat/*.dat.gnu - data files containing BANDS structure -plotband.in - input file for bands.x for band output in plotting format -plotband.out - output file for bands.x for band output in plotting format -*.upf - PSEUDOPOTENTIAL used for the calculations