Data for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study (doi:10.48788/DVUA/UTUHLT)

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Data for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study

doi:10.48788/DVUA/UTUHLT

DataverseUA

2025-12-18

1

Sukhenko Ihor, 2025, "Data for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study", https://doi.org/10.48788/DVUA/UTUHLT, DataverseUA, V1

Data for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study

doi:10.48788/DVUA/UTUHLT

Sukhenko Ihor (G.V. Kurdyumov Institute for Metal Physics)

Kurdyumov Institute for Metal Physics

2023.03/0242 (0124U003949)

DataverseUA

Sukhenko Ihor

Sukhenko, Ihor

2025-12-17

https://doi.org/10.48788/DVUA/UTUHLT

Physics

This dataset contains the input files, output data, and post-processing scripts associated with the DFT+DMFT study of the copper-substituted lead–vanadium bromine apatite Pb9Cu(VO4)6Br2 (arXiv:2511.04475). It supports the analysis of correlated electronic structure, spectral properties, and local spin dynamics over a range of temperatures and band fillings. The dft_input directory includes Quantum ESPRESSO and Wannier90 input files used to construct the non-interacting electronic structure and low-energy Wannier Hamiltonians. The dmft-config-files folder contains DFT+DMFT configuration files for calculations performed with the TRIQS/solid_dmft framework. Raw outputs of the DMFT calculations are stored in dmft-output-files. Processed results, such as observables and the analytically continued spectral funciton, are collected in dmft-results. The plots directory provides the scripts used to generate the figures in the manuscript.

The data were generated using a combined density functional theory and dynamical mean-field theory (DFT+DMFT) approach. Density functional theory calculations were performed using a plane-wave pseudopotential method, followed by a Wannier90 construction of a Cu-centered low-energy subspace. A two-orbital model capturing the relevant Cu 3d states was employed for the correlated calculations. Local electronic correlations were treated within single-site DMFT using a rotationally invariant Hubbard–Kanamori interaction with parameters U and J as specified in the associated publication. The impurity problem was solved using a continuous-time quantum Monte Carlo (CT-HYB) solver. Calculations were carried out for multiple temperatures and a broad range of band fillings by adjusting the chemical potential self-consistently. Imaginary-frequency Green’s functions, self-energies, and local spin correlation functions were obtained directly from the DMFT simulations. Selected quantities, including spectral functions and correlated band structures, were derived via analytical continuation of the self-energy using maximum entropy methods. All post-processing and visualization were performed using custom Python scripts based on the TRIQS and solid_dmft libraries.

Sukhenko, I., & Karbivskyy, V. (2025). Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study (Version 2). arXiv.

2511.04475

Sukhenko, I., & Karbivskyy, V. (2025). Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study (Version 2). arXiv.

Label:

Aw-Gf-maxent.py

Text:

Script to produce analytically continued spectral functions.

text/x-python

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H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

Br_ONCV_PBE_sr.upf

Text:

Br pseudopotential

application/octet-stream

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Cu_ONCV_PBE_sr.upf

Text:

Cu pseudopotential

application/octet-stream

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O_ONCV_PBE_sr.upf

Text:

O pseudopotential

application/octet-stream

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PbCuVBrAp.nscf.in

Text:

QE nscf input file

text/plain

Label:

PbCuVBrAp.pw2wan.in

Text:

QE pw2wannier90 input file

text/plain

Label:

PbCuVBrAp.scf.in

Text:

QE scf input file

text/plain

Label:

PbCuVBrAp.win

Text:

Wannier90 input file

application/octet-stream

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Pb_ONCV_PBE_sr.upf

Text:

Pb pseudopotential

application/octet-stream

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V_ONCV_PBE_sr.upf

Text:

V pseudopotential

application/octet-stream

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dmft_config_fm_2.46.toml

Text:

DMFT config file. T = 100K, n = 2.46.

application/octet-stream

Label:

dmft_config_fm_2.52.toml

Text:

DMFT config file. T = 100K, n = 2.52.

application/octet-stream

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dmft_config_fm_2.58.toml

Text:

DMFT config file. T = 100K, n = 2.58.

application/octet-stream

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dmft_config_fm_2.64.toml

Text:

DMFT config file. T = 100K, n = 2.64.

application/octet-stream

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dmft_config_fm_2.7.toml

Text:

DMFT config file. T = 100K, n = 2.7.

application/octet-stream

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dmft_config_fm_2.82.toml

Text:

DMFT config file. T = 100K, n = 2.82.

application/octet-stream

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dmft_config_fm_2.88.toml

Text:

DMFT config file. T = 100K, n = 2.88.

application/octet-stream

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dmft_config_fm_2.94.toml

Text:

DMFT config file. T = 100K, n = 2.94.

application/octet-stream

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dmft_config_fm_20K_2.46.toml

Text:

DMFT config file. T = 20K, n = 2.46.

application/octet-stream

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dmft_config_fm_20K_2.58.toml

Text:

DMFT config file. T = 20K, n = 2.58.

application/octet-stream

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dmft_config_fm_20K_2.7.toml

Text:

DMFT config file. T = 20K, n = 2.7.

application/octet-stream

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dmft_config_fm_20K_2.82.toml

Text:

DMFT config file. T = 20K, n = 2.82.

application/octet-stream

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dmft_config_fm_20K_2.94.toml

Text:

DMFT config file. T = 20K, n = 2.94.

application/octet-stream

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dmft_config_fm_20K_3.0.toml

Text:

DMFT config file. T = 20K, n = 3.0.

application/octet-stream

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dmft_config_fm_20K_3.06.toml

Text:

DMFT config file. T = 20K, n = 3.06.

application/octet-stream

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dmft_config_fm_20K_3.18.toml

Text:

DMFT config file. T = 20K, n = 3.18.

application/octet-stream

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dmft_config_fm_20K_3.3.toml

Text:

DMFT config file. T = 20K, n = 3.3.

application/octet-stream

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dmft_config_fm_20K_3.42.toml

Text:

DMFT config file. T = 20K, n = 3.42.

application/octet-stream

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dmft_config_fm_20K_3.54.toml

Text:

DMFT config file. T = 20K, n = 3.54.

application/octet-stream

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dmft_config_fm_3.0.toml

Text:

DMFT config file. T = 100K, n = 3.0.

application/octet-stream

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dmft_config_fm_3.06.toml

Text:

DMFT config file. T = 100K, n = 3.06.

application/octet-stream

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dmft_config_fm_3.12.toml

Text:

DMFT config file. T = 100K, n = 3.12.

application/octet-stream

Label:

dmft_config_fm_3.18.toml

Text:

DMFT config file. T = 100K, n = 3.18.

application/octet-stream

Label:

dmft_config_fm_3.24.toml

Text:

DMFT config file. T = 100K, n = 3.24.

application/octet-stream

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dmft_config_fm_3.3.toml

Text:

DMFT config file. T = 100K, n = 3.3.

application/octet-stream

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dmft_config_fm_3.36.toml

Text:

DMFT config file. T = 100K, n = 3.36.

application/octet-stream

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dmft_config_fm_3.42.toml

Text:

DMFT config file. T = 100K, n = 3.42.

application/octet-stream

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dmft_config_fm_3.48.toml

Text:

DMFT config file. T = 100K, n = 3.48.

application/octet-stream

Label:

dmft_config_fm_3.54.toml

Text:

DMFT config file. T = 100K, n = 3.54.

application/octet-stream

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dmft_config_fm_60K_2.46.toml

Text:

DMFT config file. T = 60K, n = 2.46.

application/octet-stream

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dmft_config_fm_60K_2.58.toml

Text:

DMFT config file. T = 60K, n = 2.58.

application/octet-stream

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dmft_config_fm_60K_2.7.toml

Text:

DMFT config file. T = 60K, n = 2.7.

application/octet-stream

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dmft_config_fm_60K_2.82.toml

Text:

DMFT config file. T = 60K, n = 2.82.

application/octet-stream

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dmft_config_fm_60K_2.94.toml

Text:

DMFT config file. T = 60K, n = 2.94.

application/octet-stream

Label:

dmft_config_fm_60K_3.0.toml

Text:

DMFT config file. T = 60K, n = 3.0.

application/octet-stream

Label:

dmft_config_fm_60K_3.06.toml

Text:

DMFT config file. T = 60K, n = 3.06.

application/octet-stream

Label:

dmft_config_fm_60K_3.18.toml

Text:

DMFT config file. T = 60K, n = 3.18.

application/octet-stream

Label:

dmft_config_fm_60K_3.3.toml

Text:

DMFT config file. T = 60K, n = 3.3.

application/octet-stream

Label:

dmft_config_fm_60K_3.42.toml

Text:

DMFT config file. T = 60K, n = 3.42.

application/octet-stream

Label:

dmft_config_fm_60K_3.54.toml

Text:

DMFT config file. T = 60K, n = 3.54.

application/octet-stream

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PbCuVBrAp.inp

Text:

.inp file for the TRIQS DMFT calculation.

application/octet-stream

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PbCuVBrAp_2_46.h5

Text:

DFT data required for DMFT input. n = 2.46.

application/x-hdf5

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PbCuVBrAp_2_52.h5

Text:

DFT data required for DMFT input. n = 2.52.

application/x-hdf5

Label:

PbCuVBrAp_2_58.h5

Text:

DFT data required for DMFT input. n = 2.58.

application/x-hdf5

Label:

PbCuVBrAp_2_64.h5

Text:

DFT data required for DMFT input. n = 2.64.

application/x-hdf5

Label:

PbCuVBrAp_2_7.h5

Text:

DFT data required for DMFT input. n = 2.7.

application/x-hdf5

Label:

PbCuVBrAp_2_76.h5

Text:

DFT data required for DMFT input. n = 2.76.

application/x-hdf5

Label:

PbCuVBrAp_2_82.h5

Text:

DFT data required for DMFT input. n = 2.82.

application/x-hdf5

Label:

PbCuVBrAp_2_88.h5

Text:

DFT data required for DMFT input. n = 2.88.

application/x-hdf5

Label:

PbCuVBrAp_2_94.h5

Text:

DFT data required for DMFT input. n = 2.94.

application/x-hdf5

Label:

PbCuVBrAp_2_96.h5

Text:

DFT data required for DMFT input. n = 2.96.

application/x-hdf5

Label:

PbCuVBrAp_3_0.h5

Text:

DFT data required for DMFT input. n = 3.0.

application/x-hdf5

Label:

PbCuVBrAp_3_06.h5

Text:

DFT data required for DMFT input. n = 3.06.

application/x-hdf5

Label:

PbCuVBrAp_3_12.h5

Text:

DFT data required for DMFT input. n = 3.12.

application/x-hdf5

Label:

PbCuVBrAp_3_18.h5

Text:

DFT data required for DMFT input. n = 3.18.

application/x-hdf5

Label:

PbCuVBrAp_3_24.h5

Text:

DFT data required for DMFT input. n = 3.24.

application/x-hdf5

Label:

PbCuVBrAp_3_3.h5

Text:

DFT data required for DMFT input. n = 3.3.

application/x-hdf5

Label:

PbCuVBrAp_3_36.h5

Text:

DFT data required for DMFT input. n = 3.36.

application/x-hdf5

Label:

PbCuVBrAp_3_42.h5

Text:

DFT data required for DMFT input. n = 3.42.

application/x-hdf5

Label:

PbCuVBrAp_3_48.h5

Text:

DFT data required for DMFT input. n = 3.48.

application/x-hdf5

Label:

PbCuVBrAp_3_54.h5

Text:

DFT data required for DMFT input. n = 3.54.

application/x-hdf5

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_2.46.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_2_46.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_2.52.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_2_52.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_2.58.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_2_58.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_2.64.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_2_64.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_2.7.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_2_7.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_2.76.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_2_76.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_2.82.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0-1.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_2_82.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_2.88.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0-1.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_2_88.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_2.94.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_2_94.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_3.0.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_3_0.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_3.06.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_3_06.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_3.12.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0-1.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_3_12.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_3.18.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_3_18.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_3.24.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_3_24.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_3.3.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_3_3.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_3.36.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_3_36.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_3.42.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0-1.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_3_42.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_3.48.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_3_48.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_3.54.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_100K_fm_3_54.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_20K_2.46.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_20K_fm_2_46.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_20K_2.58.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_20K_fm_2_58.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_20K_2.7.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_20K_fm_2_7.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_20K_2.82.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_20K_fm_2_82.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_20K_2.94.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_20K_fm_2_94.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_20K_3.0.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_20K_fm_3_0.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_20K_3.06.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_20K_fm_3_06.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_20K_3.18.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_20K_fm_3_18.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_20K_3.3.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_20K_fm_3_3.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_20K_3.42.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_20K_fm_3_42.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_20K_3.54.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_20K_fm_3_54.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_60K_2.46.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_60K_fm_2_46.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_60K_2.58.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_60K_fm_2_58.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_60K_2.7.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_60K_fm_2_7.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_60K_2.82.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_60K_fm_2_82.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_60K_2.94.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_60K_fm_2_94.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_60K_3.0.toml

Text:

DMFT config file.

application/octet-stream

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_60K_fm_3_0.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_60K_3.06.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_60K_fm_3_06.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_60K_3.18.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_60K_fm_3_18.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_60K_3.3.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_60K_fm_3_3.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_60K_3.42.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_60K_fm_3_42.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

aw-maxent-gf.png

Text:

Preview plot of the analytically continued spectral function.

image/png

Label:

Aw_store.h5

Text:

Data for the analytically continued spectral function.

application/x-hdf5

Label:

conv_imp0.dat

Text:

Convergence data.

text/x-fixed-field

Label:

dmft_config_fm_60K_3.54.toml

Text:

DMFT config file.

application/octet-stream

Label:

H_imp0.txt

Text:

Hamiltonian of the problem.

text/plain

Label:

observables_imp0_down.dat

Text:

Observables resulting from the DMFT calculation. Spin-down.

text/x-fixed-field

Label:

observables_imp0_up.dat

Text:

Observables resulting from the DMFT calculation. Spin-up.

text/x-fixed-field

Label:

PbCuVBrAp_60K_fm_3_54.dmft.out

Text:

TRIQS DMFT output file.

application/octet-stream

Label:

Aw-gf-all-3.pdf

Text:

Fig. 4.

application/pdf

Label:

Aww-Gf.py

Text:

Script to produce Fig. 4. Uses analytically continued Green's functions. Uses 'Aw_store.h5' files from dmft-results folder.

text/x-python

Label:

colormap.py

Text:

Script to produce Fig. 3.

text/x-python

Label:

colormap2.pdf

Text:

Fig. 3.

application/pdf

Label:

gamma-chi-gigaplot.py

Text:

Computes Δχ (Eq. 9 from the paper) and produces Fig. 5. Uses data produced by Sigma-fit-av2.py.

text/x-python

Label:

gammmaexp.pdf

Text:

Fig 5a.

application/pdf

Label:

Im-Sigma-Mats-all-norm.pdf

Text:

Fig. 2.

application/pdf

Label:

Im-Sigma-Mats-all.pdf

Text:

Fig. 2 (unnormalised).

application/pdf

Label:

Im-Sigma-Mats-everything.py

Text:

Script to produce Fig. 2.

text/x-python

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occs.pdf

Text:

Fig. 6.