This Materials Cloud Archive contains all the data for our publication: "Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds".
super-screening.aiida: Main AiiDA archive that contains all the calculations for the screening performed in the manuscript. It contains all of the Quantum ESPRESSO calculations performed in the initial screening, as well as each component of the EPW pipeline, sorted in AiiDA groups:
paper/structures/source: The 4533 non-magnetic metals extracted from the MC3D.paper/workchains/elph/q0.7: The Quantum ESPRESSO ElectronPhononWorkChains run with q-points distance 0.7/A.paper/workchains/elph/q0.5: The Quantum ESPRESSO ElectronPhononWorkChains run with q-points distance 0.5/A.paper/workchains/elph/q0.3: The Quantum ESPRESSO ElectronPhononWorkChains run with q-points distance 0.3/A.paper/structures/epw: The 949 top candidates from the QE-0.5 screening that we passed to the EPW pipeline.paper/workchains/relax/nonmag: Non-magnetic geometry optimizations using the PwRelaxWorkChain.paper/workchains/relax/ferro: Ferromagnetic geometry optimizations using the PwRelaxWorkChain.paper/structures/nonmag: The 893 structures which remain non-magnetic after our ferromagnetic test in the EPW pipeline.paper/workchains/epw: The initial EpwWorkChain run for the non-magnetic candidates.paper/workchains/bands-int: EPW interpolation calculations along the conventional high-symmetry path in reciprocal space, to obtain the phonon dispersion and interpolated band structure.paper/workchains/epw/gamma: Selection of EpwWorkChains of structures that have soft modes in Gamma after the first stability check.paper/workchains/relax/perturb: Geometry optimizations performed on the perturbed structures, in an attempt to stabilize the structure at Gamma.paper/workchains/epw/perturb: Corresponding EpwWorkChains on the perturbed structures.paper/workchains/bands-int/perturb: Corresponding EPW interpolation calculations on the perturbed structures.paper/workchains/epw/stable: EpwWorkChains of all dynamically stable structures.paper/workchains/bands-qe: Workflows for calculating the electronic band structure directly with Quantum ESPRESSO (PwBandsWorkChain), subsequently used to verify the quality of the interpolation with Wannier functions.paper/workchains/epw/chosen: List of EpwWorkChains for the structures that pass both the stability and Wannier function check.paper/workchains/scon: List of workflows that calculate the converged superconducting properties (SuperConWorkChain).paper/workchains/scon-aniso: SuperConWorkChains that have an isotropic Eliashberg Tc > 5K, and hence will be continued with anisotropic calculations.paper/calcjobs/epw-aniso: EPW calculations for the calculation of the anisotropic Eliashberg Tc.manual-anistropic.zip: Additional anisotropic calculations performed manually by Y. Zhang to supplement calculations that failed in the automated runs and required some hands-on expertise.
super-hubbard.aiida: Main AiiDA archive that contains all the calculations for the Hubbard calculations performed in the manuscript. It contains all of the Quantum ESPRESSO PWSCF and HP calculations performed to calculate the self-consistent Hubbard U and V parameters for selected transition metal compounds, as well as their energetics and band structures calculations, sorted in AiiDA groups:
Heusler/PBE/Dojo/0.5/standard/high/non-magnetic/bands: Workflows for calculating the electronic band structure directly with Quantum ESPRESSO (PwBandsWorkChain) using the PBE functional, used to compare with PBE+U(+V) band structures.Heusler/PBE/Dojo/0.5/standard/high/hubbard/magnetic: Workflows for calculating the self-consistent Hubbard U and V parameters using Quantum ESPRESSO and HP (SelfConsistentHubbardWorkChain, aiida-hubbard plugin) for the magnetic case (i.e., starting with a ferromagnetic guess of the magnetic moments configuration).Heusler/PBE/Dojo/0.5/standard/high/hubbard/non-magnetic: Workflows for calculating the self-consistent Hubbard U and V parameters using Quantum ESPRESSO and HP (SelfConsistentHubbardWorkChain, aiida-hubbard plugin) for the non-magnetic case.Heusler/PBE/Dojo/0.5/standard/high/hubbard/magnetic/vc-relax: Workflows for calculating a tight geometry optimization of the structures with the previously found self-consistent Hubbard U and V parameters using Quantum ESPRESSO (PwRelaxWorkChain) for the magnetic case.Heusler/PBE/Dojo/0.5/standard/high/hubbard/non-magnetic/vc-relax: Workflows for calculating a tight geometry optimization of the structures with the previously found self-consistent Hubbard U and V parameters using Quantum ESPRESSO (PwRelaxWorkChain) for the non-magnetic case.Heusler/PBE/Dojo/0.5/standard/high/hubbard/magnetic/vc-relax/bands: Workflows for calculating the electronic band structure directly with Quantum ESPRESSO (PwBandsWorkChain) using the PBE+U(+V) functional with self-consistent Hubbard parameters, using the tight geometry optimized structures for the magnetic case.Heusler/PBE/Dojo/0.5/standard/high/hubbard/non-magnetic/vc-relax/bands: Workflows for calculating the electronic band structure directly with Quantum ESPRESSO (PwBandsWorkChain) using the PBE+U(+V) functional with self-consistent Hubbard parameters, using the tight geometry optimized structures for the non-magnetic case.Heusler/PBE/Dojo/0.5/standard/high/scf_at_non-magnetic/magnetic: Workflows for calculating the total energy ground-state with an initial ferromagnetic configuration, using the self-consistent U and V parameters and optimized structure found for the non-magnetic case.Heusler/PBE/Dojo/0.5/standard/high/scf_at_non-magnetic/non-magnetic: Workflows for calculating the total energy ground-state with no spin polarization, using the self-consistent U and V parameters and optimized structure found for the non-magnetic case.Heusler/PBE/Dojo/0.5/standard/high/scf_at_magnetic/magnetic: Workflows for calculating the total energy ground-state with an initial ferromagnetic configuration, using the self-consistent U and V parameters and optimized structure found for the magnetic case.Heusler/PBE/Dojo/0.5/standard/high/scf_at_magnetic/non-magnetic: Workflows for calculating the total energy ground-state with no spin polarization, using the self-consistent U and V parameters and optimized structure found for the magnetic case.super-romeo.zip: archive all the calculations performed using the ROMEO code for the magnetic search of 4 half-Heusler compounds. It contains all of the Quantum ESPRESSO calculations using the randomly generated occupation matrices in the conventional cell of the materials (i.e., accounting for 12 atoms instead of 3), sorted in two main folders:
Each of such folders contains 4 sub folders, called with the respective name of the considered compounds (CoNbSb, CoSbTa, RuSbTi, RuSbZr). These contain the PWSCF inputs and outputs of all the magnetic configuration explored using the ROMEO code.
sensitivity-analysis.zip: calculations for the sensitivity checks of top 30 unknown materials. Contains two folders for each material:
efshifting: sensitivity check of top 30 unknown materials. Shown in Fig.S5 and fig.S6.doping: calculation of Fermi energy shifting at critical doping level of +-10^21 cm^{-3}.bab2-analysis.zip: Additional analysis on the two-gap candidate superconductor BaB2, as explained in the Supplementary Material. Contains three folders:
331: phonon calculation of homogeneously 1-hole doped 331 supercell BaB2 which is shown in fig. S8.331_cs: phonon calculation of Cs-substituted 331 BaB2 supercell which is shown in fig. S8.sensitivity: sensitivity check of phonon dispersion, Alley-Dynes isotropic, anisotropic Tcs versus hole doping levels (0.0, 0.02, 0.04, 0.06, 0.065, 0.08, 0.1 hole/u.c.), as shown in fig.S7.The following four .csv files correspond to the structures discussed in the funnel of Figure 1 of the manuscript:
Table_A.csv: List of the unique experimental structures extracted from the MC3D.Table_B.csv: List of non-magnetic metals considered for the QE screening.Table_C.csv: List of materials with Tc > 1K from the QE(0.7/A) screening.Table_D.csv: List of materials considered for the EPW pipeline.