Data used in: Tracing orbital images on ultrafast time scales

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Wallauer, R.; Raths, M.; Stallberg, K.; Münster, L.; Brandstetter, D.; Yang, X.; Güdde, J.; Puschnig, P.; Soubatch, S.; Kumpf, C.; Bocquet, F. C.; Tautz, F. S.; Höfer, U., 2020, "Data used in: Tracing orbital images on ultrafast time scales", https://doi.org/10.26165/JUELICH-DATA/9U1IPE, Jülich DATA, V2

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Description	We present here the raw data used to produce the figures in the publication Wallauer et al. Science 371, 1056 (2021) (DOI: 10.1126/science.abf3286). Unless explicitly stated, all metadata necessary to analyze the data is included in the files (or filenames) themselves and are self-explanatory. The raw data are placed in a separated folder for each figure or figure panel. Regarding experimental files: hdf5 files names starting with - ptcuo005457 are for small delay times - ptcuo0058 are for larger delay times Polarization-dependent hdf5 files start with: - ptcuo009195 for s-polarized LUMO - ptcuo008084 for p-polarized LUMO Standard variable names in the hdf5 files are: Images/DataArray* : 2D images Spectra/: 1D spectra kdims: array containing the dimension of the momentum maps array in Angstrom. time: array of delay times in fs. If the same files are used in two different figures, they appear only once in this dataset. Regarding theoretical files: Real space orbital data .cube are standard Gaussian files (see: paulbourke.net/dataformats/cube) Fig. 1A: -------- SingleHOMO_vert_KE14,8_noAk.hdf5 SingleLUMO_vert_KE17,25_noAk.hdf5 Fig. 1B: -------- ptcuo005457_espec_v4.h5 Fig. 2A: -------- ptcuo005457a_2DLUMO.h5 ptcuo0058_2DLUMO.h5 Fig. 2B: -------- ptcuo005457_2D_HOMO_notps_v2.h5 ptcuo0058_2D_HOMO_notps_v1.h5 Fig. 2C: Theory -------- DoubleLUMO_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5 SingleLUMO_hori_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5 SingleLUMO_vert_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5 PTCDA_MO_101_LUMO.cube Fig. 2D: Theory -------- DoubleHOMO_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5 SingleHOMO_hori_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5 SingleHOMO_vert_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5 PTCDA_MO_100_HOMO.cube Fig. 3A: s-pol ------- ptcuo009195_2DLUMO_v1.h5 Fig. 3B: p-pol ------- ptcuo008084_2DLUMO_v2.h5 Fig. 3C: k integrated ------- ptcuo9095_dynamics_s-pol_01092020.h5 ptcuo8084_9699_dynamics_p-pol_31082020.h5 SingleLUMO_hori_KE17,25_Angles_inci70-azi90_NanoESCApPol.hdf5 SingleLUMO_vert_KE17,25_Angles_inci70-azi90_NanoESCApPol.hdf5 Fig. S1: -------- Cu(001)+O_74eV_Wh6,2V_x25,5_y25,0_z402_foc82V_grid70V_2020-05-28_15-57-06-422.PNG Cu(001)+O+PTCDA_16eV_Wh2,7V_x26_y25,0_z401_foc17V_grid15V_2020-05-28_16-56-23-778.PNG Fig. S3A: --------- ptcuo005457_espec_v2.h5 # EDC ## Kxy integrated (small delay times) ptcuo005457_espec_diff_v2.h5 ## Kxy integrated, vs time and KE -- difference in integration ranges: ring/inner part ptcuo0058_espec_v2.h5 ## Kxy integrated ptcuo005458_HOMO_countrate.h5 ## Kxy integrated, vs time and KE -- difference in integration ranges: ring/inner part Fig. S3B: --------- ptcuo005457a_2DLUMO.h5 # KE integrated: 200meV till 650 meV (small delay times) ptcuo0058_2DLUMO.h5 # KE integrated: 200meV till 650 meV (large delay times) ptcuo005457_2D_HOMO_notps_v1.h5 # KE integrated: 1.95-2.15 eV (small delay times) ptcuo0058_2D_HOMO_notps_v1.h5 # KE integrated: 1.95-2.15 eV (large delay times) ptcuo005458_masked_fit_error.h5 # Corresponding error bars Fig. S4: -------- ptcuo005457_2D_HOMO_notps_3energies.h5 Fig. S5: -------- One hdf file per column in the figure. Fig. S6: -------- One folder per panel in the hdf file.
Subject	Physics
Related Publication	Wallauer, R., Raths, M., Stallberg, K., Münster, L., Brandstetter, D., Yang, X., Güdde, J., Puschnig, P., Soubatch, S., Kumpf, C., Bocquet, F. C., Tautz, F. S., & Höfer, U. (2021). Tracing orbital images on ultrafast time scales. Science (New York, N.Y.), 371(6533), 1056–1059. doi: 10.1126/science.abf3286
Institute	PGI-3

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	ptcuo005458_HOMO_countrate.h5 Fig. S3A/ Hierarchical Data Format - 4.1 KB - Feb 19, 2021 - 1 Download SHA-256: 5bf4ed56d954c6d8e3d8dc1573d4a9e5e184957d813857e3dad2d7dd3bad682f	Download
	ptcuo9095_dynamics_s-pol_01092020.h5 Fig. 3C/ Hierarchical Data Format - 11.4 KB - Feb 19, 2021 - 2 Downloads SHA-256: 9558ddf9661d3ff01ebb8360a4352dd537016537824823166b32339431a552a9	Download
	ptcuo005458_masked_fit_error.h5 Fig. S3B/ Hierarchical Data Format - 19.5 KB - Feb 19, 2021 - 1 Download SHA-256: bd0e0690b3d1ff29ca0ab695988f9149b9dd17740397f16c84acecde63424e20	Download
	ptcuo8084_9699_dynamics_p-pol_31082020.h5 Fig. 3C/ Hierarchical Data Format - 44.3 KB - Feb 19, 2021 - 1 Download SHA-256: 32415958335b143b90fca0e751379c3b482c71fdcbd7a6f4aa985c32fd9e4938	Download
	ptcuo005457_espec_diff_v2.h5 Fig. S3A/ Hierarchical Data Format - 79.9 KB - Feb 19, 2021 - 1 Download SHA-256: 14ff5125d28a5dd50d2762d03f8c7d7f284adff876a9bf4d587f8520e372f89f	Download
	ptcuo005457_2D_HOMO_notps_3energies.h5 Fig. S4/ Hierarchical Data Format - 137.6 KB - Feb 19, 2021 - 8 Downloads SHA-256: 1ee357e085072483146a41fb3929c31e7b7de92ddb2bc458e28ac7b09dc00133	Download
	DoubleHOMO_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5 Fig. 2D/ Hierarchical Data Format - 148.7 KB - Feb 19, 2021 - 171 Downloads SHA-256: c3367ecb13d82ae85019ccb03bf36c4c03fa0706fa5bec8db072d809a709bb3c	Download
	SingleHOMO_hori_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5 Fig. 2D/ Hierarchical Data Format - 148.7 KB - Feb 19, 2021 - 1 Download SHA-256: cf11543cf54c36b03374a21d8c45256ae567f84ee8843fff0d8772e3f9f35a26	Download
	SingleHOMO_vert_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5 Fig. 2D/ Hierarchical Data Format - 148.7 KB - Feb 19, 2021 - 1 Download SHA-256: 4bfa10d1e3329a87d7dae04c250deb53c9efbc0eb1f63c1222687e0a4b2dd1a1	Download
	SingleHOMO_vert_KE14,8_noAk.hdf5 Fig. 1A/ Hierarchical Data Format - 148.7 KB - Feb 19, 2021 - 1 Download SHA-256: 37cff3bb3e5522925fb884421781d71f36145ec1eab4edf4a69ecbd1bbe41cd3	Download

Citation Metadata

Dataset Persistent ID	doi:10.26165/JUELICH-DATA/9U1IPE
Publication Date	2020-12-17
Title	Data used in: Tracing orbital images on ultrafast time scales
Author	Wallauer, R. (Philipps-Universität Marburg) - ORCID: 0000-0002-0359-0814 Raths, M. (Peter Grünberg Institut (PGI-3)) - ORCID: 0000-0002-1965-6064 Stallberg, K. (Philipps-Universität Marburg) - ORCID: 0000-0002-7253-156X Münster, L. (Philipps-Universität Marburg) - ORCID: 0000-0003-1933-4767 Brandstetter, D. (University of Graz) - ORCID: 0000-0002-0434-1289 Yang, X. (Peter Grünberg Institut (PGI-3)) - ORCID: 0000-0002-7632-0401 Güdde, J. (Philipps-Universität Marburg) - ORCID: 0000-0002-0243-7877 Puschnig, P. (University of Graz) - ORCID: 0000-0002-8057-7795 Soubatch, S. (Peter Grünberg Institut (PGI-3)) - ORCID: 0000-0002-1455-0260 Kumpf, C. (Peter Grünberg Institut (PGI-3)) - ORCID: 0000-0003-3567-5377 Bocquet, F. C. (Peter Grünberg Institut (PGI-3)) - ORCID: 0000-0002-9471-4439 Tautz, F. S. (Peter Grünberg Institut (PGI-3)) - ORCID: 0000-0003-3583-2379 Höfer, U. (Philipps-Universität Marburg) - ORCID: 0000-0002-5706-1205
Contact	Use email button above to contact. Bocquet, François C. (Peter Grünberg Institut (PGI-3))
Description	We present here the raw data used to produce the figures in the publication Wallauer et al. Science 371, 1056 (2021) (DOI: 10.1126/science.abf3286). Unless explicitly stated, all metadata necessary to analyze the data is included in the files (or filenames) themselves and are self-explanatory. The raw data are placed in a separated folder for each figure or figure panel. Regarding experimental files: hdf5 files names starting with - ptcuo005457 are for small delay times - ptcuo0058 are for larger delay times Polarization-dependent hdf5 files start with: - ptcuo009195 for s-polarized LUMO - ptcuo008084 for p-polarized LUMO Standard variable names in the hdf5 files are: Images/DataArray* : 2D images Spectra/: 1D spectra kdims: array containing the dimension of the momentum maps array in Angstrom. time: array of delay times in fs. If the same files are used in two different figures, they appear only once in this dataset. Regarding theoretical files: Real space orbital data .cube are standard Gaussian files (see: paulbourke.net/dataformats/cube) Fig. 1A: -------- SingleHOMO_vert_KE14,8_noAk.hdf5 SingleLUMO_vert_KE17,25_noAk.hdf5 Fig. 1B: -------- ptcuo005457_espec_v4.h5 Fig. 2A: -------- ptcuo005457a_2DLUMO.h5 ptcuo0058_2DLUMO.h5 Fig. 2B: -------- ptcuo005457_2D_HOMO_notps_v2.h5 ptcuo0058_2D_HOMO_notps_v1.h5 Fig. 2C: Theory -------- DoubleLUMO_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5 SingleLUMO_hori_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5 SingleLUMO_vert_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5 PTCDA_MO_101_LUMO.cube Fig. 2D: Theory -------- DoubleHOMO_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5 SingleHOMO_hori_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5 SingleHOMO_vert_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5 PTCDA_MO_100_HOMO.cube Fig. 3A: s-pol ------- ptcuo009195_2DLUMO_v1.h5 Fig. 3B: p-pol ------- ptcuo008084_2DLUMO_v2.h5 Fig. 3C: k integrated ------- ptcuo9095_dynamics_s-pol_01092020.h5 ptcuo8084_9699_dynamics_p-pol_31082020.h5 SingleLUMO_hori_KE17,25_Angles_inci70-azi90_NanoESCApPol.hdf5 SingleLUMO_vert_KE17,25_Angles_inci70-azi90_NanoESCApPol.hdf5 Fig. S1: -------- Cu(001)+O_74eV_Wh6,2V_x25,5_y25,0_z402_foc82V_grid70V_2020-05-28_15-57-06-422.PNG Cu(001)+O+PTCDA_16eV_Wh2,7V_x26_y25,0_z401_foc17V_grid15V_2020-05-28_16-56-23-778.PNG Fig. S3A: --------- ptcuo005457_espec_v2.h5 # EDC ## Kxy integrated (small delay times) ptcuo005457_espec_diff_v2.h5 ## Kxy integrated, vs time and KE -- difference in integration ranges: ring/inner part ptcuo0058_espec_v2.h5 ## Kxy integrated ptcuo005458_HOMO_countrate.h5 ## Kxy integrated, vs time and KE -- difference in integration ranges: ring/inner part Fig. S3B: --------- ptcuo005457a_2DLUMO.h5 # KE integrated: 200meV till 650 meV (small delay times) ptcuo0058_2DLUMO.h5 # KE integrated: 200meV till 650 meV (large delay times) ptcuo005457_2D_HOMO_notps_v1.h5 # KE integrated: 1.95-2.15 eV (small delay times) ptcuo0058_2D_HOMO_notps_v1.h5 # KE integrated: 1.95-2.15 eV (large delay times) ptcuo005458_masked_fit_error.h5 # Corresponding error bars Fig. S4: -------- ptcuo005457_2D_HOMO_notps_3energies.h5 Fig. S5: -------- One hdf file per column in the figure. Fig. S6: -------- One folder per panel in the hdf file.
Subject	Physics
Related Publication	Wallauer, R., Raths, M., Stallberg, K., Münster, L., Brandstetter, D., Yang, X., Güdde, J., Puschnig, P., Soubatch, S., Kumpf, C., Bocquet, F. C., Tautz, F. S., & Höfer, U. (2021). Tracing orbital images on ultrafast time scales. Science (New York, N.Y.), 371(6533), 1056–1059. doi: 10.1126/science.abf3286
Language	English
Depositor	Bocquet, François C.
Deposit Date	2020-12-17

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Institute	PGI-3
PoF III topic	Controlling Spin-Based Phenomena (POF3-142)
PoF IV topic	Acquisition before PoF IV (2021-2026) (POF4-898)

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