{"id":3029,"identifier":"JUELICH-DATA/9U1IPE","persistentUrl":"https://doi.org/10.26165/JUELICH-DATA/9U1IPE","protocol":"doi","authority":"10.26165","publisher":"Jülich DATA","publicationDate":"2020-12-17","storageIdentifier":"s3://10.26165/JUELICH-DATA/9U1IPE","datasetVersion":{"id":733,"datasetId":3029,"datasetPersistentId":"doi:10.26165/JUELICH-DATA/9U1IPE","storageIdentifier":"s3://10.26165/JUELICH-DATA/9U1IPE","versionNumber":2,"versionMinorNumber":3,"versionState":"RELEASED","lastUpdateTime":"2025-01-16T14:26:22Z","releaseTime":"2025-01-16T14:26:22Z","createTime":"2025-01-16T13:53:34Z","license":"CCBY","fileAccessRequest":false,"metadataBlocks":{"citation":{"displayName":"Citation Metadata","fields":[{"typeName":"title","multiple":false,"typeClass":"primitive","value":"Data used in: Tracing orbital images on ultrafast time scales"},{"typeName":"author","multiple":true,"typeClass":"compound","value":[{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Wallauer, R."},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Philipps-Universität Marburg"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-0359-0814"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Raths, M."},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Peter Grünberg Institut 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Graz"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-8057-7795"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Soubatch, S."},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Peter Grünberg Institut (PGI-3)"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-1455-0260"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Kumpf, C."},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Peter Grünberg Institut 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C."},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Peter Grünberg Institut (PGI-3)"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-9471-4439"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Tautz, F. S."},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Peter Grünberg Institut (PGI-3)"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0003-3583-2379"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Höfer, U."},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Philipps-Universität Marburg"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"0000-0002-5706-1205"}}]},{"typeName":"datasetContact","multiple":true,"typeClass":"compound","value":[{"datasetContactName":{"typeName":"datasetContactName","multiple":false,"typeClass":"primitive","value":"Bocquet, François C."},"datasetContactAffiliation":{"typeName":"datasetContactAffiliation","multiple":false,"typeClass":"primitive","value":"Peter Grünberg Institut (PGI-3)"},"datasetContactEmail":{"typeName":"datasetContactEmail","multiple":false,"typeClass":"primitive","value":"f.posseik@fz-juelich.de"}}]},{"typeName":"dsDescription","multiple":true,"typeClass":"compound","value":[{"dsDescriptionValue":{"typeName":"dsDescriptionValue","multiple":false,"typeClass":"primitive","value":"<p>We present here the raw data used to produce the figures in the publication Wallauer <em>et al.</em> Science <strong>371</strong>, 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.</p>\r\n<p>Regarding experimental files:<br />hdf5 files names starting with<br />- ptcuo005457 are for small delay times<br />- ptcuo0058 are for larger delay times<br />Polarization-dependent hdf5 files start with:<br />- ptcuo009195 for s-polarized LUMO<br />- ptcuo008084 for p-polarized LUMO</p>\r\n<p>Standard variable names in the hdf5 files are:<br />Images/DataArray* : 2D images<br />Spectra/*: 1D spectra<br />kdims: array containing the dimension of the momentum maps array in Angstrom.<br />time: array of delay times in fs.</p>\r\n<p>If the same files are used in two different figures, they appear only once in this dataset.</p>\r\n<p>Regarding theoretical files:<br />Real space orbital data *.cube are standard Gaussian files (see: paulbourke.net/dataformats/cube)</p>\r\n<p><br />Fig. 1A:<br />--------<br />SingleHOMO_vert_KE14,8_noAk.hdf5<br />SingleLUMO_vert_KE17,25_noAk.hdf5</p>\r\n<p>Fig. 1B:<br />--------<br />ptcuo005457_espec_v4.h5</p>\r\n<p><br />Fig. 2A:<br />--------<br />ptcuo005457a_2DLUMO.h5<br />ptcuo0058_2DLUMO.h5</p>\r\n<p>Fig. 2B:<br />--------<br />ptcuo005457_2D_HOMO_notps_v2.h5<br />ptcuo0058_2D_HOMO_notps_v1.h5</p>\r\n<p>Fig. 2C: Theory<br />--------<br />DoubleLUMO_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5<br />SingleLUMO_hori_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5<br />SingleLUMO_vert_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5<br />PTCDA_MO_101_LUMO.cube</p>\r\n<p>Fig. 2D: Theory<br />--------<br />DoubleHOMO_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5<br />SingleHOMO_hori_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5<br />SingleHOMO_vert_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5<br />PTCDA_MO_100_HOMO.cube</p>\r\n<p>Fig. 3A: s-pol<br />-------<br />ptcuo009195_2DLUMO_v1.h5</p>\r\n<p>Fig. 3B: p-pol<br />-------<br />ptcuo008084_2DLUMO_v2.h5</p>\r\n<p>Fig. 3C: k integrated<br />-------<br />ptcuo9095_dynamics_s-pol_01092020.h5<br />ptcuo8084_9699_dynamics_p-pol_31082020.h5<br />SingleLUMO_hori_KE17,25_Angles_inci70-azi90_NanoESCApPol.hdf5<br />SingleLUMO_vert_KE17,25_Angles_inci70-azi90_NanoESCApPol.hdf5</p>\r\n<p>Fig. S1:<br />--------<br />Cu(001)+O_74eV_Wh6,2V_x25,5_y25,0_z402_foc82V_grid70V_2020-05-28_15-57-06-422.PNG<br />Cu(001)+O+PTCDA_16eV_Wh2,7V_x26_y25,0_z401_foc17V_grid15V_2020-05-28_16-56-23-778.PNG</p>\r\n<p>Fig. S3A:<br />---------<br />ptcuo005457_espec_v2.h5 # EDC ## Kxy integrated (small delay times)<br />ptcuo005457_espec_diff_v2.h5 ## Kxy integrated, vs time and KE -- difference in integration ranges: ring/inner part<br />ptcuo0058_espec_v2.h5 ## Kxy integrated<br />ptcuo005458_HOMO_countrate.h5 ## Kxy integrated, vs time and KE -- difference in integration ranges: ring/inner part</p>\r\n<p><br />Fig. S3B:<br />---------<br />ptcuo005457a_2DLUMO.h5 # KE integrated: 200meV till 650 meV (small delay times)<br />ptcuo0058_2DLUMO.h5 # KE integrated: 200meV till 650 meV (large delay times)<br />ptcuo005457_2D_HOMO_notps_v1.h5 # KE integrated: 1.95-2.15 eV (small delay times)<br />ptcuo0058_2D_HOMO_notps_v1.h5 # KE integrated: 1.95-2.15 eV (large delay times)<br />ptcuo005458_masked_fit_error.h5 # Corresponding error bars</p>\r\n<p>Fig. S4:<br />--------<br />ptcuo005457_2D_HOMO_notps_3energies.h5</p>\r\n<p><br />Fig. S5:<br />--------<br />One hdf file per column in the figure.</p>\r\n<p>Fig. S6:<br />--------<br />One folder per panel in the hdf file.</p>"}}]},{"typeName":"subject","multiple":true,"typeClass":"controlledVocabulary","value":["Physics"]},{"typeName":"publication","multiple":true,"typeClass":"compound","value":[{"publicationCitation":{"typeName":"publicationCitation","multiple":false,"typeClass":"primitive","value":"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."},"publicationIDType":{"typeName":"publicationIDType","multiple":false,"typeClass":"controlledVocabulary","value":"doi"},"publicationIDNumber":{"typeName":"publicationIDNumber","multiple":false,"typeClass":"primitive","value":"10.1126/science.abf3286"}}]},{"typeName":"language","multiple":true,"typeClass":"controlledVocabulary","value":["English"]},{"typeName":"depositor","multiple":false,"typeClass":"primitive","value":"Bocquet, François C."},{"typeName":"dateOfDeposit","multiple":false,"typeClass":"primitive","value":"2020-12-17"}]},"fzj":{"displayName":"FZJ Metadata","fields":[{"typeName":"institute","multiple":true,"typeClass":"controlledVocabulary","value":["PGI-3"]},{"typeName":"pof3","multiple":true,"typeClass":"controlledVocabulary","value":["Controlling Spin-Based Phenomena (POF3-142)"]},{"typeName":"pof4","multiple":true,"typeClass":"controlledVocabulary","value":["Acquisition before PoF IV (2021-2026) 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