Data used in: Tracing orbital images on ultrafast time scalesdoi:10.26165/JUELICH-DATA/9U1IPEJülich DATA2020-12-172Wallauer, 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, V2Data used in: Tracing orbital images on ultrafast time scalesdoi:10.26165/JUELICH-DATA/9U1IPEWallauer, 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.Jülich DATABocquet, François C.Bocquet, François C.2020-12-17Physics<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> <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> <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> <p>If the same files are used in two different figures, they appear only once in this dataset.</p> <p>Regarding theoretical files:<br />Real space orbital data *.cube are standard Gaussian files (see: paulbourke.net/dataformats/cube)</p> <p><br />Fig. 1A:<br />--------<br />SingleHOMO_vert_KE14,8_noAk.hdf5<br />SingleLUMO_vert_KE17,25_noAk.hdf5</p> <p>Fig. 1B:<br />--------<br />ptcuo005457_espec_v4.h5</p> <p><br />Fig. 2A:<br />--------<br />ptcuo005457a_2DLUMO.h5<br />ptcuo0058_2DLUMO.h5</p> <p>Fig. 2B:<br />--------<br />ptcuo005457_2D_HOMO_notps_v2.h5<br />ptcuo0058_2D_HOMO_notps_v1.h5</p> <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> <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> <p>Fig. 3A: s-pol<br />-------<br />ptcuo009195_2DLUMO_v1.h5</p> <p>Fig. 3B: p-pol<br />-------<br />ptcuo008084_2DLUMO_v2.h5</p> <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> <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> <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> <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> <p>Fig. S4:<br />--------<br />ptcuo005457_2D_HOMO_notps_3energies.h5</p> <p><br />Fig. S5:<br />--------<br />One hdf file per column in the figure.</p> <p>Fig. S6:<br />--------<br />One folder per panel in the hdf file.</p>10.1126/science.abf3286Wallauer, 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.Cu(001)+O_74eV_Wh6,2V_x25,5_y25,0_z402_foc82V_grid70V_2020-05-28_15-57-06-422.PNGimage/pngCu(001)+O+PTCDA_16eV_Wh2,7V_x26_y25,0_z401_foc17V_grid15V_2020-05-28_16-56-23-778.PNG.PNGimage/pngDoubleHOMO_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5application/x-hdf5DoubleLUMO_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5application/x-hdf5Fig_S6.hdf5application/x-hdf5OrbitalData_ID_00395 PTCDA cation N=199.hdf5application/x-hdf5OrbitalData_ID_00396 PTCDA neutral N=200.hdf5application/x-hdf5OrbitalData_ID_00397 PTCDA anion N=201.hdf5application/x-hdf5PTCDA_MO_100_HOMO.cubeapplication/octet-streamPTCDA_MO_101_LUMO.cubeapplication/octet-streamptcuo005457_2D_HOMO_notps_3energies.h5application/x-h5ptcuo005457_2D_HOMO_notps_v1.h5application/x-h5ptcuo005457_2D_HOMO_notps_v2.h5application/x-h5ptcuo005457a_2DLUMO.h5application/x-h5ptcuo005457_espec_diff_v2.h5application/x-h5ptcuo005457_espec_v2.h5application/x-h5ptcuo005457_espec_v4.h5application/x-h5ptcuo005458_HOMO_countrate.h5application/x-h5ptcuo005458_masked_fit_error.h5application/x-h5ptcuo0058_2D_HOMO_notps_v1.h5application/x-h5ptcuo0058_2DLUMO.h5application/x-h5ptcuo0058_espec_v2.h5application/x-h5ptcuo008084_2DLUMO_v2.h5application/x-h5ptcuo009195_2DLUMO_v1.h5application/x-h5ptcuo8084_9699_dynamics_p-pol_31082020.h5application/x-h5ptcuo9095_dynamics_s-pol_01092020.h5application/x-h5SingleHOMO_hori_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5application/x-hdf5SingleHOMO_vert_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5application/x-hdf5SingleHOMO_vert_KE14,8_noAk.hdf5application/x-hdf5SingleLUMO_hori_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5application/x-hdf5SingleLUMO_hori_KE17,25_Angles_inci70-azi90_NanoESCApPol.hdf5application/x-hdf5SingleLUMO_vert_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5application/x-hdf5SingleLUMO_vert_KE17,25_Angles_inci70-azi90_NanoESCApPol.hdf5application/x-hdf5SingleLUMO_vert_KE17,25_noAk.hdf5application/x-hdf5