Exe.py: Ab initio fine structure parameters for trigonal defect qubits within the E⊗e Jahn-Teller casehdl:21.15109/ARP/EXJKGLARP2025-12-064Toth, Balazs; Gali, Ádám; Thiering, Gergő, 2025, "Exe.py: Ab initio fine structure parameters for trigonal defect qubits within the E⊗e Jahn-Teller case", https://hdl.handle.net/21.15109/ARP/EXJKGL, ARP, V4Exe.py: Ab initio fine structure parameters for trigonal defect qubits within the E⊗e Jahn-Teller casehdl:21.15109/ARP/EXJKGLToth, BalazsGali, ÁdámThiering, Gergőhttps://www.vasp.at/ https://pypi.org/project/jahn-teller-dynamics/ARPToth, BalazsToth, Balazs2025-07-31PhysicsVASPdynamic Jahn-Teller effectPoint defectDFTdefect qubitThis dataset accompanies the research article about Python code Exe.py that can be used to investigate E⊗e dynamic Jahn-Teller systems.VASP INCAR, OUTCAR, vasprun.xml, POSCAR etc. input/output files.CH3O_radical.tar.gzapplication/gzipGroup_IV_vacancies.tar.gzapplication/gzipJahn-Teller_parameters.csvtext/csvmodel_parameters.csvtext/csvN3V0_C3v_to_C1h_min.csvtext/csvN3V0_C3v_to_C1h_sadd.csvtext/csvN3V_point_defect.tar.gzapplication/gzipN3V_SOC_HSE.csvtext/csvN3V_SOC_PBE.csvtext/csvraw_parameters.csvtext/csvresearch_data.mdtext/markdown