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 and ag2se2 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

 The folder c2cu/initial contains also the two folders flexible_electroni and oxidation_reactivity.
 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