This is a collection of input and output files which were used to produce all the data reported in the following publication: Ruchika Mahajan, Arti Kashyap, Iurii Timrov, "Electronic structure and magnetism of pristine and Fe-doped α-MnO2 from density-functional theory with extended Hubbard functionals". Calculations were performed using the open-source Quantum ESPRESSO distribution (version v.6.6, v.7.0), which can be freely downloaded from www.quantum-espresso.org The following codes of Quantum ESPRESSO were used: pw.x - self-consistent-field ground-state calculation using density-functional theory (DFT) or Hubbard-corrected DFT (DFT+U or DFT+U+V); hp.x - the program which computes the Hubbard U and V parameters using density-functional perturbation theory; dos.x - the program which computes the total density of states (DOS); projwfc.x - the program which computes the projected density of states (PDOS). CONTENT OF FOLDERS AND THE NAME CONVENTIONS (except "pseudopotentials") - Each folder starts with a prefix which corresponds to the spin configuration (Fe doped α-MnO2: A-FM, B-FM, C-FM, D-FiM, E-FiM ) with "FM" meaning ferromagnetic ordering and "FiM" meaning ferrimagnetic ordering. - Each folder contains a name of the approach that was used to perform calculations (DFT, DFT+U, or DFT+U+V). - Folders that contain the results computed using DFT+U or DFT+U+V also contain a postfix (OAO) with "OAO" meaning orthogonalized atomic orbitals. In these folders the following files are contained: - MnO2.vcrelax.in, MnO2.vcrelax.out - input/output files for the structural optimization using pw.x - MnO2.scf.1.in, MnO2.scf.1.out - input/output files for the ground-state calculation using pw.x (with smearing) - MnO2.scf.2.in, MnO2.scf.2.out - input/output files for the ground-state calculation using pw.x (no smearing) - MnO2.hp.in, MnO2.hp.out - input/output files for the calculation of U (and V) using hp.x - MnO2.Hubbard_parameters.dat - output file of hp.x that contains Hubbard parameters - MnO2.dos.in, MnO2.dos.out - input/output files for the total DOS calculation using dos.x - MnO2.dos - output file of dos.x that contains the total DOS - MnO2.pdos.in, MnO2.pdos.out - input/output files for the PDOS calculation using projwfc.x - MnO2.pdos_tot - output file of projwfc.x that contains the total DOS and PDOS (summed up) - aiida.pdos_atm#*(*)_wfc#*(*) - output file of projwfc.x that contains the PDOS for each element and each orbital (instead of stars there is an atomic type, atomic number, and the type of the orbital) - "pseudopotentials" is the folder containing pseudopotentials: - mn_pbesol_v1.5.uspp.F.UPF - pseudopotential for Mn - O.pbesol-n-kjpaw_psl.0.1.UPF - pseudopotential for O - Fe.pbesol-spn-kjpaw psl.0.2.1.UPF - pseudopotential for Fe These pseudopotentials were taken from the SSSP library: https://www.materialscloud.org/discover/sssp/table/precesion