JuCLS database of core-level shifts from all-electron density functional theory simulations for chemical analysis of X-ray photoelectron spectra This database collects results of density functional calculations with the FLEUR program (https://flapw.de) on initial-state core-level shifts and binding energies. Calculations are performed with the AiiDA-FLEUR packge (https://github.com/JuDFTteam/aiida-fleur) version <=0.6.3 and AiiDA-core version <=0.12.3. The data is migrated to a recent aiida-core version and can be migrated further. Without an 'aiida-fleur plugin' migration some node classes (and links) differ from aiida-fleur>1.0. For example nearly all workfunctions (in this data) would now be calcfuntions, also some WorkChain names differ. We plan to migrate the dataset in the future. Furthermore, all FLEUR outputfiles and last charge densities, except the out.xml files have been removed and the out.xml files where trimmed to safe cloud storage space. This makes it not possible to directly continue ontop of any Fleurcalculation in the dataset. Only rerun from first input nodes, or StructureData nodes are possible. For any questions or if you are interested in the output charge density files of the calculations contact Jens Broeder (j.broeder@fz-juelich.de) or Daniel Wortmann (d.wortmann@fz-juelich.de). The *.aiida files are AiiDA export files which can be imported with AiiDA (www.aiida.net). The export files are: * JuCLS_database_v1_0_aiida_export_11_2020.aiida - AiiDA export file with all provenance tracked calculations of the core-level shift results of the JuCLS database. Contains data and calculations, created through 'fleur_initial_cls_wc' and 'SCF' WorkChains. The whole provenance for the data is included, except for ICSD structures and workchains directly run on these ICSD structures. Most important groups in this file include: 1. 'stable_binary_metals_from_materialsproject' containing 5058 binary metals from the materials project. 2. 'MP_binary_metals_initial_cls_scf_outputdicts_success_ken_0_2_soc_mag' containing output nodes from sucessful initial cls workchains 3. 'ICSD_initial_cls_output_dummy_nodes' containing initial cls workchain like outputnodes for elemental crystals created from usual SCFs. * ICSD_structure_provenance_info.txt - Since all ICSD structures have been cut out of the aiida graph, we provide this file to conserve the information on which output still contained in the graph orgininated from which ICSD entry. * all_icsd_element_cls_data.json - A json file containing the contents (i.e Core-level shifts) of the nodes 'ICSD_initial_cls_output_dummy_nodes' group. * all_mp_binary_metal_cls_data.json - A json file containing the contents, (i.e Core-level shifts) of the nodes of the 'MP_binary_metals_initial_cls_scf_outputdicts_success_ken_0_2_soc_mag' group.