This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC05-00OR22725. Some computer codes used in this research (ExaTENSOR, TAL-SH, partly ExaCorr) were developed during the OLCF-4 Center for Accelerated Application Readiness (CAAR) program funded by the US Department of Energy at the Oak Ridge National Laboratory. ASPG and LH acknowledge support from PIA ANR project CaPPA (ANR-11-LABX-0005-01), the Franco-German project CompRIXS (Agence nationale de la recherche ANR-19-CE29-0019, Deutsche Forschungsgemeinschaft JA 2329/6-1), I-SITE ULNE projects OVERSEE, the French Ministry of Higher Education and Research, region Hauts de France council and European Regional Development Fund (ERDF) project CPER CLIMIBIO, and the French national supercomputing facilities (grants DARI A0070801859 and Joliot Curie grands challenges 2019 gch0417). ASPG, LH, JVP and LV acknowledge support from MESONM International Associated Laboratory (LAI) (ANR-16-IDEX-0004). MR acknowledges the funding support from the Research Council of Norway through a Center of Excellence Grant (Grant No. 262695).

This dataset collects the outputs for the calculation discussed in the manuscript "Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures".