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Part 1: Document Description
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Citation |
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Title: |
Exe.py: Ab initio fine structure parameters for trigonal defect qubits within the E⊗e Jahn-Teller case |
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Identification Number: |
hdl:21.15109/ARP/EXJKGL |
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Distributor: |
ARP |
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Date of Distribution: |
2025-12-06 |
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Version: |
1 |
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Bibliographic Citation: |
Toth, 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, V1 |
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Citation |
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Title: |
Exe.py: Ab initio fine structure parameters for trigonal defect qubits within the E⊗e Jahn-Teller case |
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Identification Number: |
hdl:21.15109/ARP/EXJKGL |
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Authoring Entity: |
Toth, Balazs (Wigner Research Centre for Physics) |
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Gali, Ádám (Wigner Research Centre for Physics) |
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Thiering, Gergő (Wigner Research Centre for Physics) |
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Software used in Production: |
https://www.vasp.at/ https://pypi.org/project/jahn-teller-dynamics/ |
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Distributor: |
ARP |
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Access Authority: |
Toth, Balazs |
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Depositor: |
Toth, Balazs |
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Date of Deposit: |
2025-07-31 |
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Holdings Information: |
https://hdl.handle.net/21.15109/ARP/EXJKGL |
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Study Scope |
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Keywords: |
Physics, VASP, Jahn-Teller effect, Point defect, DFT, defect qubit |
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Abstract: |
This dataset accompanies the research article about Python code Exe.py that can be used to investigate E⊗e dynamic Jahn-Teller systems. |
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Kind of Data: |
VASP INCAR, OUTCAR, vasprun.xml, POSCAR etc. input/output files. |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Label: |
CH3O_molecule.tar.gz |
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Notes: |
application/gzip |
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Label: |
Group_IV_vacancies.tar.gz |
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Notes: |
application/gzip |
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Label: |
Jahn-Teller_parameters.csv |
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Notes: |
text/csv |
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Label: |
model_parameters.csv |
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Notes: |
text/csv |
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Label: |
N3V0_C3v_to_C1h_min.csv |
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Notes: |
text/csv |
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Label: |
N3V0_C3v_to_C1h_sadd.csv |
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Notes: |
text/csv |
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Label: |
N3V0_point_defect.tar.gz |
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Notes: |
application/gzip |
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Label: |
N3V_DFT_SOC.csv |
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Notes: |
text/csv |
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Label: |
raw_parameters_from_vasprunxml.csv |
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Notes: |
text/csv |
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Label: |
research_data.md |
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Notes: |
text/markdown |