DOI: 10.26165/juelich-data/9u1ipe
title: Data used in: Tracing orbital images on ultrafast time scales

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 timesPolarization-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 imagesSpectra/*: 1D spectrakdims: 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.hdf5SingleLUMO_vert_KE17,25_noAk.hdf5 Fig. 1B:--------ptcuo005457_espec_v4.h5 Fig. 2A:--------ptcuo005457a_2DLUMO.h5ptcuo0058_2DLUMO.h5 Fig. 2B:--------ptcuo005457_2D_HOMO_notps_v2.h5ptcuo0058_2D_HOMO_notps_v1.h5 Fig. 2C: Theory--------DoubleLUMO_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5SingleLUMO_hori_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5SingleLUMO_vert_KE17,25_Angles_inci70-azi135_NanoESCApPol.hdf5PTCDA_MO_101_LUMO.cube Fig. 2D: Theory--------DoubleHOMO_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5SingleHOMO_hori_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5SingleHOMO_vert_KE14,8_Angles_inci70-azi135_NanoESCApPol.hdf5PTCDA_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.h5ptcuo8084_9699_dynamics_p-pol_31082020.h5SingleLUMO_hori_KE17,25_Angles_inci70-azi90_NanoESCApPol.hdf5SingleLUMO_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.PNGCu(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 partptcuo0058_espec_v2.h5 ## Kxy integratedptcuo005458_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.