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          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>LPA</dc:subject>
          <dc:subject>laser-plasma</dc:subject>
          <dc:subject>particle-in-cell</dc:subject>
          <dc:subject>HPC</dc:subject>
          <dc:subject>manycore</dc:subject>
          <dc:subject>GPU</dc:subject>
          <dc:subject>simulation</dc:subject>
          <dc:subject>interactive</dc:subject>
          <dc:subject>big data</dc:subject>
          <dc:title>Scalable, Data Driven Plasma Simulations with PIConGPU</dc:title>
          <dc:type>info:eu-repo/semantics/lecture</dc:type>
          <dc:type>presentation</dc:type>
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    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:2420</identifier>
        <datestamp>2023-10-11T07:02:35Z</datestamp>
        <setSpec>openaire_data</setSpec>
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          <dc:creator>Iurchuk, Vadym</dc:creator>
          <dc:creator>Kozlov, Oleksii</dc:creator>
          <dc:creator>Sorokin, Serhii</dc:creator>
          <dc:creator>Zhou, Shengqiang</dc:creator>
          <dc:creator>Lindner, Jürgen</dc:creator>
          <dc:creator>Reshetniak, Serhii</dc:creator>
          <dc:creator>Kravets, Anatolii</dc:creator>
          <dc:creator>Polishchuk, Dmytro</dc:creator>
          <dc:creator>Korenivski, Vladislav</dc:creator>
          <dc:date>2023-08-04</dc:date>
          <dc:description>This dataset contains the experimental and analytical data used and discussed in the publication "All-Electrical Operation of a Curie Switch at Room Temperature" (Phys. Rev. Applied 20, 024009 – Published 3 August 2023).</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/2420</dc:identifier>
          <dc:identifier>10.14278/rodare.2420</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:2420</dc:identifier>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-37358</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-37306</dc:relation>
          <dc:relation>doi:10.14278/rodare.2419</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/fwi</dc:relation>
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          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>Magnetoresistance</dc:subject>
          <dc:subject>Magnetic hysteresis</dc:subject>
          <dc:subject>Vibrating sample magnetometry</dc:subject>
          <dc:subject>Spin valve</dc:subject>
          <dc:subject>Thermomagnetic effects</dc:subject>
          <dc:subject>RKKY interaction</dc:subject>
          <dc:title>Data publication: All-electrical operation of a Curie switch at room temperature</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
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        <identifier>oai:rodare.hzdr.de:151</identifier>
        <datestamp>2019-09-05T11:43:19Z</datestamp>
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          <dc:creator>Debus, Alexander</dc:creator>
          <dc:creator>Steiniger, Klaus</dc:creator>
          <dc:creator>Pausch, Richard</dc:creator>
          <dc:creator>Huebl, Axel</dc:creator>
          <dc:creator>Widera, Rene</dc:creator>
          <dc:date>2019-09-04</dc:date>
          <dc:description>The input sets of the simulations as used in the publication "Circumventing the Dephasing and Depletion Limits of Laser-Wakefield Acceleration" by A. Debus et al. .

The input sets include TWEAC scenarios, the LWFA scenario and the laser-propagation scenario of Appendix D. The src-directories include custom additions to the PIConGPU source code.

The simulations were run using the beta-rc6, 0.3.1, and 0.4.0 releases of PIConGPU (see DOI: 10.5281/zenodo.591746). The input sets are shown according to the respective PIConGPU version used in the original simulation. However, for running the simulations we recommend adapting the input sets to the 0.4.0 release.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/151</dc:identifier>
          <dc:identifier>10.14278/rodare.151</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:151</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:relation>doi:10.5281/zenodo.591746</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-29625</dc:relation>
          <dc:relation>doi:10.14278/rodare.150</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/hzdr</dc:relation>
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          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>Optics</dc:subject>
          <dc:subject>Photonics</dc:subject>
          <dc:subject>Plasma Physics</dc:subject>
          <dc:title>PIConGPU simulation settings for TWEAC</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
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    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:385</identifier>
        <datestamp>2020-10-30T11:58:42Z</datestamp>
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          <dc:creator>Baraban, Larysa</dc:creator>
          <dc:date>2020-06-29</dc:date>
          <dc:description>6 supplementary videos</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/385</dc:identifier>
          <dc:identifier>10.14278/rodare.385</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:385</dc:identifier>
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          <dc:title>Supplementary Video sets for the publication</dc:title>
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    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:66</identifier>
        <datestamp>2018-10-30T12:42:21Z</datestamp>
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        <setSpec>user-health</setSpec>
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        <setSpec>user-matter</setSpec>
        <setSpec>user-rodare</setSpec>
      </header>
      <metadata>
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          <dc:creator>Obst-Huebl, Lieselotte</dc:creator>
          <dc:creator>Ziegler, Tim</dc:creator>
          <dc:creator>Brack, Florian-Emanuel</dc:creator>
          <dc:creator>Branco, João</dc:creator>
          <dc:creator>Bussmann, Michael</dc:creator>
          <dc:creator>Cowan, Thomas E.</dc:creator>
          <dc:creator>Curry, Chandra B.</dc:creator>
          <dc:creator>Fiuza, Frederico</dc:creator>
          <dc:creator>Garten, Marco</dc:creator>
          <dc:creator>Gauthier, Maxence</dc:creator>
          <dc:creator>Göde, Sebastian</dc:creator>
          <dc:creator>Glenzer, Siegfried H.</dc:creator>
          <dc:creator>Huebl, Axel</dc:creator>
          <dc:creator>Irman, Arie</dc:creator>
          <dc:creator>Kim, Jongjin B.</dc:creator>
          <dc:creator>Kluge, Thomas</dc:creator>
          <dc:creator>Kraft, Stephan</dc:creator>
          <dc:creator>Kroll, Florian</dc:creator>
          <dc:creator>Metzkes-Ng, Josefine</dc:creator>
          <dc:creator>Pausch, Richard</dc:creator>
          <dc:creator>Prencipe, Irene</dc:creator>
          <dc:creator>Rehwald, Martin</dc:creator>
          <dc:creator>Rödel, Christian</dc:creator>
          <dc:creator>Schlenvoigt, Hans-Peter</dc:creator>
          <dc:creator>Schramm, Ulrich</dc:creator>
          <dc:creator>Zeil, Karl</dc:creator>
          <dc:date>2018-10-30</dc:date>
          <dc:description>This data repository contains analyzed data files of the shown figures and simulation input files.

Please see the according README.txt files in the individual directories and the original manuscript for guidance.

Manuscript title:
  All-optical structuring of laser-driven proton beam profiles

Authors:
  Lieselotte Obst, Tim Ziegler, Florian-Emanuel Brack, Joao Branco, Michael Bussmann, Thomas E. Cowan, Chandra B. Curry, Frederico Fiuza, Marco Garten, Maxence Gauthier, Sebastian Göde, Siegfried H. Glenzer, Axel Huebl, Arie Irman, Siegfried H. Glenzer, Axel Huebl, Arie Irman, Jongjin B. Kim, Thomas Kluge, Stephan Kraft, Florian Kroll, Josefine Metzkes-Ng, Richard Pausch, Irene Prencipe, Martin Rehwald, Christian Rödel, Hans-Peter Schlenvoigt, Ulrich Schramm, Karl Zeil

Submitted to:
  Nature Communications (2018)


Responsible for the data repository:
  Lieselotte Obst-Huebl, TU Dresden and HZDR
  Axel Huebl, TU Dresden and HZDR
  Tim Ziegler, TU Dresden and HZDR
  Thomas Kluge, HZDR

 </dc:description>
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          <dc:relation>url:https://www.hzdr.de/publications/Publ-28136</dc:relation>
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          <dc:relation>url:https://rodare.hzdr.de/communities/fwk</dc:relation>
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          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:title>All-optical structuring of laser-driven proton beam profiles data sets</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
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    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:1856</identifier>
        <datestamp>2024-10-24T14:59:28Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-hzdr</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-rodare</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Fiedler, Lenz</dc:creator>
          <dc:creator>Moldabekov, Zhandos</dc:creator>
          <dc:creator>Shao, Xuecheng</dc:creator>
          <dc:creator>Jiang, Kaili</dc:creator>
          <dc:creator>Dornheim, Tobias</dc:creator>
          <dc:creator>Pavanello, Michele</dc:creator>
          <dc:creator>Cangi, Attila</dc:creator>
          <dc:date>2022-05-30</dc:date>
          <dc:description># Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"

This dataset contains data and calculation scripts for the publication "Boosting first-principles molecular dynamics with orbital-free density functional theory".
Its goal is to enable interested parties to reproduce the experiments we have carried out. 

## Prerequesites

The following software versions are needed for the python scripts:

- `python`: 3.8.x
- `mala`: 1.1.0 (with `dftpy` installed)

Further, make sure you have a working `Quantum ESPRESSO` and `VASP` installation and have downloaded additional 
data such as local pseudopotentials and ML models (for references, see publication).

## Contents

- `scripts/`: Example scripts for the three principal python tasks associated with out work: ML inference, trajectory
analysis and OF-DFT-MD runs (via DFTPy). The scripts are general blueprints for these experiments and can be adjusted
to perform all of the calculations given in the publication.
- `data/`: Contains raw calculation data for the three investigated systems (hydrogen, beryllium and aluminium).
Since the main goal of this work is to compare OF-DFT-MD initialized and ideal crystal structure initialized 
trajectories and inferences, each of the three system-folders contains a `MD_ideal_crystal_structure` and 
`MD_ofdft_init` folder, with ideal crystal structure and OF-DFT-MD initialized data, respectively. Therein, contents
may differ; e.g. aluminium contains DFT calculation data, for beryllium data is divided by system size and Nosé mass,
while for hydrogen data for different temperatures is given. 
</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/1856</dc:identifier>
          <dc:identifier>10.14278/rodare.1856</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:1856</dc:identifier>
          <dc:relation>doi:10.1103/PhysRevResearch.4.043033</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-34767</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-34778</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-39797</dc:relation>
          <dc:relation>doi:10.14278/rodare.1648</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/hzdr</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:title>Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:729</identifier>
        <datestamp>2024-08-08T10:39:11Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-ecfunded</setSpec>
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        <setSpec>user-matter</setSpec>
        <setSpec>user-hzdr</setSpec>
        <setSpec>user-elbe</setSpec>
      </header>
      <metadata>
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          <dc:creator>Wang, Zhe</dc:creator>
          <dc:creator>Kovalev, Sergey</dc:creator>
          <dc:creator>Deinert, Jan-Christoph</dc:creator>
          <dc:date>2021-01-31</dc:date>
          <dc:description>Reserach data for Publication: Non-perturbative high-harmonic generation in the three-dimensional Dirac semimetal Cd₃As₂

DOI: 10.1038/s41467-020-16133-8</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/729</dc:identifier>
          <dc:identifier>10.14278/rodare.729</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:729</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:relation>info:eu-repo/grantAgreement/EC/H2020/654220/</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-32144</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-29646</dc:relation>
          <dc:relation>doi:10.14278/rodare.728</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/ecfunded</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/elbe</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/hzdr</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/restrictedAccess</dc:rights>
          <dc:subject>Terahertz</dc:subject>
          <dc:subject>high harmonics</dc:subject>
          <dc:subject>Dirac material</dc:subject>
          <dc:subject>carrier dynamics</dc:subject>
          <dc:subject>ultrafast</dc:subject>
          <dc:title>Research data: Non-perturbative high-harmonic generation in the three-dimensional Dirac semimetal Cd₃As₂</dc:title>
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          <dc:type>dataset</dc:type>
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        <identifier>oai:rodare.hzdr.de:4187</identifier>
        <datestamp>2025-12-22T13:21:22Z</datestamp>
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      </header>
      <metadata>
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          <dc:creator>Steinbach, Peter</dc:creator>
          <dc:date>2025-12-15</dc:date>
          <dc:description>This dataset simple_ARES.csv was generated with the open-source cheetah simulator for didactical purposes. &#13;
&#13;
To reproduce the dataset, do the following in a python 3.12 environment:&#13;
&#13;
1. source .venv/bin/activate&#13;
&#13;
2. uv sync&#13;
&#13;
3. python ./generate_simple.py # or execute all cells in ./generate_simple.ipynb</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/4187</dc:identifier>
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          <dc:identifier>oai:rodare.hzdr.de:4187</dc:identifier>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-42455</dc:relation>
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          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>machine learning</dc:subject>
          <dc:subject>particle accelerators</dc:subject>
          <dc:subject>beam control</dc:subject>
          <dc:subject>beam quality</dc:subject>
          <dc:title>A dataset for exploring regression and classification of particle accelerator control and resulting beam positions</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
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    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:1465</identifier>
        <datestamp>2022-03-09T13:10:53Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-fwi</setSpec>
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      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Schwabe, Stefan</dc:creator>
          <dc:creator>Lünser, Klara</dc:creator>
          <dc:creator>Schmidt, Daniel</dc:creator>
          <dc:creator>Nielsch, Kornelius</dc:creator>
          <dc:creator>Gaal, Peter</dc:creator>
          <dc:creator>Fähler, Sebastian</dc:creator>
          <dc:date>2022-03-02</dc:date>
          <dc:description>Measured synchrotron data and calculated thermal evaluation during irradiation with the laser pulse.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/1465</dc:identifier>
          <dc:identifier>10.14278/rodare.1465</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:1465</dc:identifier>
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          <dc:subject>Syncrotron data</dc:subject>
          <dc:subject>calculated thermal evaluation</dc:subject>
          <dc:title>Data Publication: What is the speed limit of martensitic transformations?</dc:title>
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        <identifier>oai:rodare.hzdr.de:2751</identifier>
        <datestamp>2025-04-01T12:38:17Z</datestamp>
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          <dc:creator>Barnowsky, Tom</dc:creator>
          <dc:creator>Curtarolo, Stefano</dc:creator>
          <dc:creator>Krasheninnikov, Arkady</dc:creator>
          <dc:creator>Heine, Thomas</dc:creator>
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          <dc:date>2024-01-16</dc:date>
          <dc:description>This dataset includes the primary research data for the publication "Magnetic State Control of Non-van der Waals 2D Materials by Hydrogenation".</dc:description>
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    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:3418</identifier>
        <datestamp>2025-01-21T15:02:34Z</datestamp>
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        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:contributor>Feng, Liwen</dc:contributor>
          <dc:contributor>Kaiser, Stefan</dc:contributor>
          <dc:creator>Deinert, Jan-Christoph</dc:creator>
          <dc:creator>Kovalev, Sergey</dc:creator>
          <dc:date>2025-01-21</dc:date>
          <dc:description>This publication contains raw data and metadata (labbook entries) related to the

The data for our NbSe2 paper were primarily collected during the beamtime starting on 2022-05-08 and 2021-08-11. Below are the specific details:

(1) Figure 1:

The data are from the beamtime starting on 2022-05-08:

File numbers 046 to 064, measured on 2022-05-09.
File numbers 093 to 108, measured on 2022-05-10.

(2) Figure 2:

he data are from the beamtime starting on 2021-08-11:

File numbers 038 to 069, measured on 2021-08-14.

files: From "038_300GHz_NbSe2-flake_WG90_gain20_2p79K_THG_20mW.0" to "069_300GHz_NbSe2-flake_WG90_gain20_44p6K_THG_21mW.0".


(3) Figure 3:

The data are also from the beamtime starting on 2021-08-11:

File numbers 01 to 22, measured on 2021-08-15.

files: From "01_Polarization_75K_W3_0_W2_45_Wsample_05.0" to "32_Polarization_4K_W3_90_W2_44_Wsample_05.0".
 </dc:description>
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          <dc:relation>url:https://www.hzdr.de/publications/Publ-38476</dc:relation>
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          <dc:subject>TELBE</dc:subject>
          <dc:title>Primary experimental data: Dynamical interplay between superconductivity and charge density waves: A nonlinear terahertz study of coherently driven 2H−NbSe2</dc:title>
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      <header>
        <identifier>oai:rodare.hzdr.de:3233</identifier>
        <datestamp>2024-10-29T12:18:17Z</datestamp>
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          <dc:creator>Brevis, Felipe</dc:creator>
          <dc:creator>Landeros, Pedro</dc:creator>
          <dc:creator>Lindner, Jürgen</dc:creator>
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          <dc:creator>Körber, Lukas</dc:creator>
          <dc:date>2024-10-17</dc:date>
          <dc:description>This archive contains the raw data as well as the Tetrax (www.tetrax.software) Jupyter notebooks to produce the data that has been analyzed and used for the manuscript: Curvature-induced parity loss and hybridization of magnons: Exploring the connection of flat and tubular magnetic shells, Physical Review B 110, 134428 (2024), published on 17 October, 2024.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/3233</dc:identifier>
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          <dc:subject>curvature-induced</dc:subject>
          <dc:subject>spin waves</dc:subject>
          <dc:subject>mignons</dc:subject>
          <dc:subject>hybridization</dc:subject>
          <dc:subject>parity</dc:subject>
          <dc:title>Data publication: Curvature-induced parity loss and hybridization of magnons: Exploring the connection of flat and tubular magnetic shells</dc:title>
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        <identifier>oai:rodare.hzdr.de:4653</identifier>
        <datestamp>2026-07-17T09:41:00Z</datestamp>
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          <dc:contributor>Nihei, Anastasiia</dc:contributor>
          <dc:contributor>Barnowsky, Tom</dc:contributor>
          <dc:contributor>Friedrich, Rico</dc:contributor>
          <dc:creator>Nihei, Anastasiia</dc:creator>
          <dc:creator>Barnowsky, Tom</dc:creator>
          <dc:creator>Friedrich, Rico</dc:creator>
          <dc:date>2026-05-08</dc:date>
          <dc:description>This dataset includes the primary research data for the publication "Non-van der Waals Heterostructures" by A. Nihei, T. Barnowsky, and R. Friedrich. The dataset encompasses all heterostructure calculations performed in the study.

Repository Structure

The dataset is systematically organized into four primary directories:

Diamagnetic_diamagnetic/ – Contains computational results for heterostructures composed of two diamagnetic components.
Diamagnetic_magnetic/ – Contains computational results for heterostructures comprising one diamagnetic and one magnetic component.
Magnetic_magnetic/ – Contains computational results for systems consisting of two magnetic components.
Supplementary/ - Contains additional computations that complement the main heterostructure datasets:

    - Convergence_Test/ - Contains convergence tests with respect to k-point density. It includes calculations for structural relaxation (relax_convergence) and for static and band structure evaluations (bands_dos_convergence). The folder naming convention reflects the k-point sampling in the xy-plane: for instance, a folder labeled 3 corresponds to a 3×3×1 k-point grid.

    - HSE06/ - Contains computational results of electronic band structure and density of states (BANDS_DOS) or only static runs (SCF_Only) for heterostructures and single layers calculated with the HSE06 functional.
    - Reference/ – Contains computational results for graphene homobilayer systems.
    - Shifted_Fe2O3_MgTiO3/ - Contains computational results for 9×9 grid of calculations for possible shifts in the Fe2O3_MgTiO3 heterostructure.
    - Strain_Effect/ - Contains computational results for single layers with a cell strained as in the HS, but relaxed atomic structure.


Naming Conventions

Each heterostructure is identified by a systematic naming scheme, structured as follows:

Component1_Component2_NumberOfAtoms_TwistAngle_Strain_Functional

, where

NumberOfAtoms - Total number of atoms in the unit cell
TwistAngle – Twist angle (degrees) between 2D components
Strain – Initial strain applied to individual components in the resulting heterostructure
Functional – Exchange-correlation functional and theoretical level employed (plain PBE(+U), PBE(+U)+D3, SCAN+rVV10)

Each shifted Fe2O3_MgTiO3 heterostructure is identified by a systematic naming scheme, structured as follows:

Shift_x_y

, where inner Fe cation is shifted by (x;y) grid points from the origin (the shifts in x and y directions are changed by the increment of 1/9 of the lattice constant).


Computational Data Organization

Structural relaxation steps and convergence results are stored within the main directory named according to the previously defined convention for the heterostructure.
Each system directory contains the following subdirectories:

BANDS_DOS/ – Computed electronic band structures and density of states (DOS). Only density of states (DOS) is available for SCAN+rVV10 and some PBE(+U)+D3 calculations.
density_difference/ (if present) – Charge density difference calculations, where charge densities of static calculations of individual systems were subtracted from the heterostructure charge density.
PARCHG/ (if present) – Partial charge density calculations for specified bands.
PHONONS/ (if present) - Phonon band structure data stored in JSON format.


Additional Considerations

Large-scale systems – Calculations for extended systems with up to 140 atoms are included.

Fe2O3_MgTiO3 twisted systems – The initial aflow.in (260 atoms) files and computational results (140 atoms) for these large systems are located in the Fe2O3_MgTiO3 directory under Diamagnetic_magnetic/.


Methodology

The monolayer structures used in this study originate from two previous publications [1,2].

The primary data for this systems can be obtained via the following links:

https://doi.org/10.14278/rodare.1421
https://doi.org/10.14278/rodare.1852

All heterostructures are generated by a custom “hetbuilder” implementation of the coincidence lattice method within the AFLOW software for materials design [3].  The AFLOW internal automatic determination of k-point sets is used in conjunction with an extension for 2D systems enabling only in-plane sampling. Further information will be available in the publication [4].

Most calculations were carried out using the AFLOW framework, which automated the execution of VASP calculations [5-9]. Partial charge density and HSE06 calculations were executed exclusively with VASP, independent of AFLOW. HSE06 runs were preformed using the pre-relaxed PBE(+U) structures. Shifted Fe2O3_MgTiO3 heterostructures were only vertically relaxed via selective dynamics.

The dataset enables reproducibility of the results presented in the associated publication.</dc:description>
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          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>2D materials</dc:subject>
          <dc:subject>non-van der Waals compounds</dc:subject>
          <dc:subject>heterostructures</dc:subject>
          <dc:subject>interface design</dc:subject>
          <dc:subject>magnetism</dc:subject>
          <dc:subject>data-driven research</dc:subject>
          <dc:subject>computational materials science</dc:subject>
          <dc:subject>high-throughput computing</dc:subject>
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        <datestamp>2024-08-12T07:31:08Z</datestamp>
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          <dc:date>2022-05-05</dc:date>
          <dc:description>These data were taken to characterize the performance and test the data acquisition system of two detectors to be used to monitor the stopping target for the forth-coming Mu2e experiment at Fermilab; the High Purity Germanium (HPGe) and Lanthanum Bromide (LaBr) Detectors, in the presence of the pulsed gamma beam at ELBE. This measurement is crucial for the normalisation of the Mu2e experiment. The corresponding beamtime was carried out at the gELBE bremsstrahlung beamline of HZDR's ELBE radiation facility from April 21 to April 25, 2022 (GATE ID: 21202619-ST). The data sets represent the data taken with the LaBr detector by means of an ORTEC DSPEC 50 and a Lecroy/Teledyne HDO4104 oscilloscope.</dc:description>
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          <dc:subject>dataset</dc:subject>
          <dc:subject>detector</dc:subject>
          <dc:subject>HPGe</dc:subject>
          <dc:subject>LaBr3</dc:subject>
          <dc:subject>Stopping target Monitor (STM)</dc:subject>
          <dc:subject>Mu2e</dc:subject>
          <dc:subject>gELBE</dc:subject>
          <dc:subject>Data Mangement</dc:subject>
          <dc:subject>DAQ</dc:subject>
          <dc:subject>muon conversion</dc:subject>
          <dc:title>Test of the detector system for the Stopping Target Monitor of the Mu2e experiment in the presence of a high flux gamma background</dc:title>
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        <datestamp>2024-08-09T12:42:17Z</datestamp>
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          <dc:contributor>Tielrooij, Klaas-Jan</dc:contributor>
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          <dc:contributor>Klimmer, Sebastian</dc:contributor>
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          <dc:date>2021-06-22</dc:date>
          <dc:description>Research data from the June 2021 TELBE beamtime for scientific exchange.</dc:description>
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          <dc:identifier>10.14278/rodare.1036</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:1036</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-32819</dc:relation>
          <dc:relation>doi:10.14278/rodare.1035</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/elbe</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/telbe</dc:relation>
          <dc:rights>info:eu-repo/semantics/restrictedAccess</dc:rights>
          <dc:subject>Terahrtz</dc:subject>
          <dc:subject>graphene</dc:subject>
          <dc:subject>encapsulated graphene</dc:subject>
          <dc:subject>nonlinear optics</dc:subject>
          <dc:subject>harmonic generation</dc:subject>
          <dc:title>Research data: THz harmonic generation from ultraclean graphene</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
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    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:1347</identifier>
        <datestamp>2023-08-31T09:17:41Z</datestamp>
        <setSpec>openaire_data</setSpec>
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          <dc:creator>Cangi, Attila</dc:creator>
          <dc:creator>Ramakrishna, Kushal</dc:creator>
          <dc:creator>Lokamani, Mani</dc:creator>
          <dc:date>2021-12-22</dc:date>
          <dc:description>This repository contains the data and script to generate the electronic component of the thermal conductivity in iron (alpha phase) relevant for the linked publication.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/1347</dc:identifier>
          <dc:identifier>10.14278/rodare.1347</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:1347</dc:identifier>
          <dc:relation>doi:10.1007/s10853-021-06865-3</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-33790</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-33761</dc:relation>
          <dc:relation>doi:10.14278/rodare.1346</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/hzdr</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>Density functional theory</dc:subject>
          <dc:subject>Electron transport properties</dc:subject>
          <dc:subject>Thermal conductivity</dc:subject>
          <dc:subject>Electrical conductivity</dc:subject>
          <dc:title>Data for "Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in α-iron"</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:3822</identifier>
        <datestamp>2025-06-20T06:22:30Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-matter</setSpec>
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      </header>
      <metadata>
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          <dc:creator>Chanlaridis, Savvas</dc:creator>
          <dc:creator>Ohse, David</dc:creator>
          <dc:creator>Alvarez-Castillo, David Edwin</dc:creator>
          <dc:creator>Antoniadis, John</dc:creator>
          <dc:creator>Blaschke, David</dc:creator>
          <dc:creator>Danchev, Victor</dc:creator>
          <dc:creator>Langer, Norbert</dc:creator>
          <dc:creator>Misra, Devina</dc:creator>
          <dc:date>2025-06-19</dc:date>
          <dc:description>Tabulated data for the evolution of masses, radii and orbits of accreting millisecond pulsars in binaries corresponding to functions displayed in the figures of the related publication.</dc:description>
          <dc:description>When using the data, please cite the publication S. Chanlaridis et al., Astron. Astrophys. 695, A16 (2025) and to this repository.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/3822</dc:identifier>
          <dc:identifier>10.14278/rodare.3822</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:3822</dc:identifier>
          <dc:relation>doi:10.1051/0004-6361/202452259</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-41502</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-41501</dc:relation>
          <dc:relation>doi:10.14278/rodare.3821</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>accretion</dc:subject>
          <dc:subject>dense matter</dc:subject>
          <dc:subject>equation of state</dc:subject>
          <dc:subject>millisecond pulsars</dc:subject>
          <dc:subject>eccentric binaries</dc:subject>
          <dc:subject>twin stars</dc:subject>
          <dc:subject>neutron star kicks</dc:subject>
          <dc:title>Data publication: Formation of twin compact stars in low-mass X-ray binaries. Implications for eccentric and isolated millisecond pulsar populations</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:4442</identifier>
        <datestamp>2026-01-26T06:56:32Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-fwi</setSpec>
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          <dc:creator>Barnowsky, Tom</dc:creator>
          <dc:creator>Christie, Madeleine</dc:creator>
          <dc:creator>Nihei, Anastasiia</dc:creator>
          <dc:creator>Friedrich, Rico</dc:creator>
          <dc:date>2026-01-23</dc:date>
          <dc:description>Primary Research Data for "Kagome Flat Bands from Self-Assembled Water on Non–van der Waals 2D Materials"

Tom Barnowsky, Madeleine Christie, Anastasiia Nihei, and Rico Friedrich
TU Dresden &amp; Helmholtz-Zentrum Dresden-Rossendorf, Germany

This dataset contains the primary data supporting the publication "Kagome Flat Bands from Self-Assembled Water on Non–van der Waals 2D Materials".

Data Structure

The dataset is organized according to the following directory template:

.
├── binaries
│   ├── 001_facet_Al2O3_ICSD_89664_PBE_relax_ions_cell_shape
│   │   └── passivation_H2O_full
│   │       ├── aflow.in
│   │       ├── ...
│   │       └── MD_300K_PROB_0.01
│   │           ├── INCAR.xz
│   │           └── ...
│   └── ...
└── ternaries
    └── ...

The data hierarchy consists of the following levels:


	System type: `binaries` (two chemical species) versus `ternaries` (three chemical species).
	Pristine slab data: Directories of the form `001_facet_*` contain pristine slab structures from Refs. [1,2]. These directories are left empty as this data can be acquired from the associated data publications [3,4].
	H2O passivated slabs: The directories `passivation_H2O_full` contains AFLOW/VASP [5–10] input and output files for structural relaxation and electronic band structure calculations.
	Molecular dynamics simulations: The directories `MD_300K_PROB_0.01` contains VASP input and output files for molecular dynamics simulations at 300 K used to assess structural stability.


Additional electronic analysis: For KSbO3, an additional subdirectory `electronic_details` inside `passivation_H2O_full` contains charge density differences, local electrostatic potentials, and partial charge densities.

Solvation Calculations

For the 11 systems identified as dynamically stable, a duplicate of the directory tree described above is provided with the suffix `_water_solvation`. These directories contain VASPsol++ [11] solvation-corrected calculations for both pristine slabs and H2O-passivated sheets.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/4442</dc:identifier>
          <dc:identifier>10.14278/rodare.4442</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:4442</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:relation>doi:10.1021/acs.nanolett.1c03841</dc:relation>
          <dc:relation>doi:10.1002/aelm.202201112</dc:relation>
          <dc:relation>doi:10.14278/rodare.1421</dc:relation>
          <dc:relation>doi:10.14278/rodare.1852</dc:relation>
          <dc:relation>doi:10.1007/s44210-025-00058-2</dc:relation>
          <dc:relation>doi:10.1103/PhysRevB.47.558</dc:relation>
          <dc:relation>doi:10.1103/PhysRevB.49.16223</dc:relation>
          <dc:relation>doi:10.1088/0953-8984/6/40/015</dc:relation>
          <dc:relation>doi:10.1103/PhysRevB.54.11169</dc:relation>
          <dc:relation>doi:10.1016/0927-0256(96)00008-0</dc:relation>
          <dc:relation>doi:10.1063/5.0176308</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-42857</dc:relation>
          <dc:relation>doi:10.14278/rodare.4441</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/crc1415</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/fwi</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/ibc</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>2D materials</dc:subject>
          <dc:subject>passivation</dc:subject>
          <dc:subject>non-van der Waals compounds</dc:subject>
          <dc:subject>high-throughput computing</dc:subject>
          <dc:subject>flat bands</dc:subject>
          <dc:subject>kagome lattice</dc:subject>
          <dc:title>Data Publication: Kagome Flat Bands from Self-Assembled Water on Non–van der Waals 2D Materials</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:2365</identifier>
        <datestamp>2023-10-24T07:42:14Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-rodare</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-hzdr</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Lünser, Klara</dc:creator>
          <dc:creator>Fähler, Sebastian</dc:creator>
          <dc:date>2023-07-12</dc:date>
          <dc:description>This dataset contains data about the epitaxial NiTi film that was used in the publication "Guided acoustic waves in thin epitaxial films: experiment and inverse problem solution for NiTi". It contains the SEM, AFM, FIB and R(T) data used to characterize the film.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/2365</dc:identifier>
          <dc:identifier>10.14278/rodare.2365</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:2365</dc:identifier>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-37259</dc:relation>
          <dc:relation>doi:10.14278/rodare.2364</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/hzdr</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>NiTi</dc:subject>
          <dc:subject>epitaxial film</dc:subject>
          <dc:title>Dataset for "Guided acoustic waves in thin epitaxial films: experiment and inverse problem solution for NiTi"</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:1544</identifier>
        <datestamp>2023-01-27T11:18:09Z</datestamp>
        <setSpec>openaire_data</setSpec>
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        <setSpec>user-matter</setSpec>
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      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Ilyakov, Igor</dc:creator>
          <dc:creator>Agarwal, Naman</dc:creator>
          <dc:creator>Deinert, Jan-Christoph</dc:creator>
          <dc:creator>Liu, Jia</dc:creator>
          <dc:creator>Yaroslavtsev, Alexander</dc:creator>
          <dc:creator>Foglia, Laura</dc:creator>
          <dc:creator>Kurdi, Gabor</dc:creator>
          <dc:creator>Mincigrucci, Riccardo</dc:creator>
          <dc:creator>Principi, Emiliano</dc:creator>
          <dc:creator>Jakob, Gerhard</dc:creator>
          <dc:creator>Kläui, Mathias</dc:creator>
          <dc:creator>Seifert, Tom</dc:creator>
          <dc:creator>Kampfrath, Tobias</dc:creator>
          <dc:creator>Kovalev, Sergey</dc:creator>
          <dc:creator>Carley, Robert</dc:creator>
          <dc:creator>Scherz, Andreas</dc:creator>
          <dc:creator>Gensch, Michael</dc:creator>
          <dc:date>2022-04-27</dc:date>
          <dc:description>This repository entry contains the research data used for generating the publication "Terahertz-wave decoding of femtosecond extreme-ultraviolet light pulses".</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/1544</dc:identifier>
          <dc:identifier>10.14278/rodare.1544</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:1544</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:relation>doi:10.1364/OPTICA.453130</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-32547</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-34564</dc:relation>
          <dc:relation>doi:10.14278/rodare.1543</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/hzdr</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/restrictedAccess</dc:rights>
          <dc:subject>Terahertz</dc:subject>
          <dc:subject>Extreme Ultraviolet</dc:subject>
          <dc:subject>Pulse-resolved</dc:subject>
          <dc:subject>ultrafast</dc:subject>
          <dc:subject>terahertz tomography</dc:subject>
          <dc:subject>electron bunch diagnostics</dc:subject>
          <dc:title>Research data: Terahertz-wave decoding of femtosecond extreme-ultraviolet light pulses</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:2070</identifier>
        <datestamp>2024-08-12T09:48:40Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-fwi</setSpec>
        <setSpec>user-hzdr</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-rodare</setSpec>
        <setSpec>user-ibc</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Iurchuk, Vadym</dc:creator>
          <dc:creator>Pablo-Navarro, Javier</dc:creator>
          <dc:creator>Hula, Tobias</dc:creator>
          <dc:creator>Narkowicz, Ryszard</dc:creator>
          <dc:creator>Hlawacek, Gregor</dc:creator>
          <dc:creator>Koerber, Lukas</dc:creator>
          <dc:creator>Kakay, Attila</dc:creator>
          <dc:creator>Schultheiss, Helmut</dc:creator>
          <dc:creator>Fassbender, Juergen</dc:creator>
          <dc:creator>Lenz, Kilian</dc:creator>
          <dc:creator>Lindner, Juergen</dc:creator>
          <dc:date>2023-01-11</dc:date>
          <dc:description>This dataset contains raw data (SEM images, AFM, FMR, BLS, TetraX) used to study the dynamical edge modes in closely spaced permalloy microstrips.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/2070</dc:identifier>
          <dc:identifier>10.14278/rodare.2070</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:2070</dc:identifier>
          <dc:relation>doi:10.17815/jlsrf-3-159</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-36217</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-35208</dc:relation>
          <dc:relation>doi:10.14278/rodare.2069</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/fwi</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/hzdr</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/ibc</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:title>Data publication : Tailoring crosstalk between localized 1D spin-wave nanochannels using focused ion beams</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:24</identifier>
        <datestamp>2020-10-20T11:18:53Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-ecfunded</setSpec>
        <setSpec>user-fwk</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-rodare</setSpec>
        <setSpec>user-hzdr</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Kluge, Thomas</dc:creator>
          <dc:creator>Rödel, Melanie</dc:creator>
          <dc:creator>Metzkes, Josefine</dc:creator>
          <dc:creator>Pelka, Alexander</dc:creator>
          <dc:creator>Garcia, Alejandro Laso</dc:creator>
          <dc:creator>Prencipe, Irene</dc:creator>
          <dc:creator>Rehwald, Martin</dc:creator>
          <dc:creator>Nakatsutsumi, Motoaki</dc:creator>
          <dc:creator>McBride, Emma E.</dc:creator>
          <dc:creator>Schönherr, Tommy</dc:creator>
          <dc:creator>Garten, Marco</dc:creator>
          <dc:creator>Hartley, Nicholas J.</dc:creator>
          <dc:creator>Zacharias, Malte</dc:creator>
          <dc:creator>Erbe, Arthur</dc:creator>
          <dc:creator>Georgiev, Yordan M.</dc:creator>
          <dc:creator>Galtier, Eric</dc:creator>
          <dc:creator>Nam, Inhyuk</dc:creator>
          <dc:creator>Lee, Hae Ja</dc:creator>
          <dc:creator>Glenzer, Siegfried</dc:creator>
          <dc:creator>Bussmann, Michael</dc:creator>
          <dc:creator>Gutt, Christian</dc:creator>
          <dc:creator>Zeil, Karl</dc:creator>
          <dc:creator>Rödel, Christian</dc:creator>
          <dc:creator>Hübner, Uwe</dc:creator>
          <dc:creator>Schramm, Ulrich</dc:creator>
          <dc:creator>Cowan, Thomas E.</dc:creator>
          <dc:date>2018-05-09</dc:date>
          <dc:description>Raw data, lineouts and fits for the publication</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/24</dc:identifier>
          <dc:identifier>10.14278/rodare.24</dc:identifier>
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To run the simulation use PIConGPU 0.4.2 (see DOI: 10.5281/zenodo.1491926).           </dc:description>
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          <dc:description>Data to create figures for "Synthetic Optical Imaging in PIConGPU" and source code to rerun simulations. 


	`cryojet_shadowgram_plugin_data.zip`: Simulation with cryojet shadowgram (Fig 4b, 4c, 4d), input files to rebuild and rerun simulation are in `input/include` and `input/etc`
	`doubleslit_openpmd_data_setup.zip`: Simulation with double slit setup picture (Fig. 2), input files to rebuild and rerun simulation are in `input/include` and `input/etc`
	`doubleslit_shadowgram_openpmd_data.zip`: Simulation with double slit shadowgram made with openPMD time integration (Fig. 3b), input files to rebuild and rerun simulation are in `input/include` and `input/etc`
	`doubleslit_shadowgram_plugin_data.zip`: Simulation with double slit shadowgram made with plugin (Fig. 3a and 3b), input files to rebuild and rerun simulation are in `input/include` and `input/etc`
	`picongpu-cryojet.zip`: PIConGPU source code for cryojet simulations
	`picongpu-doubleslit.zip`: PIConGPU source code for double slit simulations




Changelog 1.0.0 -&gt; 2.0.0:


	Update `cryojet_shadowgram_plugin_data.zip` for the new shadowgraphy cryojet simulation (Fig 4b, 4c, 4d)
	Removed `cryojet_openpmd_data.zip`, the density plot (Fig. 4a) is now directly created with a python script with the information from the `density.param` in `cryojet_shadowgram_plugin_data.zip`
</dc:description>
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          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>Particle-in-Cell</dc:subject>
          <dc:subject>Laser Plasma Acceleration</dc:subject>
          <dc:subject>Shadowgraphy</dc:subject>
          <dc:subject>PIConGPU</dc:subject>
          <dc:title>Data publication: Synthetic Optical Imaging in PIConGPU</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
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by Bruno Neumann, Giovanna Jocobi, Ali Izadi, Andreas Henschke and Sebastian Fähler.</dc:description>
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For details on usage or maintenance please contact Dr. Attila Kákay at a.kakay@hzdr.de

This package also include the mode movie program, that can be used to recover the spatial profiles of the magnetization dynamics with a given frequency, obtained with the power spectrum computation. modemovie -h shows a help on the usage. When running the program, will ask for the frequency index that is stored in the spectrum (text file) computed by the mumax3-pwsp, and for the number of periods and number of frames in a period, for the output files that can be used to created a movie of the magnetization dynamics.

For further help and details look the source code or contact Dr. Attila Kákay at a.kakay@hzdr.de</dc:description>
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          <dc:subject>laser-plasma acceleration of protons</dc:subject>
          <dc:subject>proton detector</dc:subject>
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          <dc:title>Data publication for: OCTOPOD - single bunch tomography for angular-spectral characterization of laser-driven protons</dc:title>
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          <dc:description>This dataset belongs to the paper "Solving the puzzle of hierarchical martensitic microstructures in NiTi by (111)-oriented epitaxial films" and contains all raw data used for the paper. It includes SEM, TEM, Texture measurements and inverse polfigures. It also contains the MATLAB code for calculating variant orientations, twin boundary and habit plane orientations, and inverse pole figures. Information about sample, measurement techniques and further data description can be found in README.txt.</dc:description>
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          <dc:subject>NiTi</dc:subject>
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          <dc:title>Data publication: Solving the puzzle of hierarchical martensitic microstructures in NiTi by (111)-oriented epitaxial films</dc:title>
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          <dc:description>-- raw data of GISAXS experiment

-- AFM data

-- GISAXS simulation files</dc:description>
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          <dc:subject>crystal surface reconstruction</dc:subject>
          <dc:subject>nanofaceted Al₂O₃</dc:subject>
          <dc:subject>pattern formation</dc:subject>
          <dc:subject>in-situ GISAXS</dc:subject>
          <dc:subject>AFM</dc:subject>
          <dc:title>Data publication: Temperature-induced surface faceting of M-plane Al₂O₃: An in-situ GISAXS study</dc:title>
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          <dc:type>dataset</dc:type>
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        <datestamp>2025-02-17T11:14:01Z</datestamp>
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          <dc:creator>Mitrofanov, Andrei</dc:creator>
          <dc:creator>Dreimann, Oliver</dc:creator>
          <dc:creator>Zakirova, Karina</dc:creator>
          <dc:creator>Waentig, Albrecht L.</dc:creator>
          <dc:creator>Wrzesińska-Lashkova, Angelika</dc:creator>
          <dc:creator>Kuc, Agnieszka Beata</dc:creator>
          <dc:creator>Ruck, Michael</dc:creator>
          <dc:creator>Vaynzof, Yana</dc:creator>
          <dc:creator>Feng, Xinliang</dc:creator>
          <dc:creator>Voit, Brigitte</dc:creator>
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          <dc:description>Structural and electronic properties simulated using DFT/PBE level of theory with TS dispersion correction as implemented in FHI-Aims code.</dc:description>
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          <dc:title>Data publication: Simulation results on Aminophenyl Viologen</dc:title>
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1. Folder “raw_data” contains raw data files obtained during third harmonic generation experiments.
2. Folder “programs” contains the code of the programs for data processing, fitting, and simulations.
3. Folder “origin” contains the main origin file with the visualization of the experimental results and simulations.</dc:description>
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          <dc:title>Highly efficient broadband THz upconversion with Dirac materials: Data</dc:title>
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          <dc:creator>Ivanytskyi, Oleksii</dc:creator>
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          <dc:date>2025-08-20</dc:date>
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          <dc:description>The research was supported in part by the Polish National Science Center (NCN) under grant No. 2021/43/P/ST2/03319.</dc:description>
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          <dc:creator>Schultheiß, Katrin</dc:creator>
          <dc:creator>Trindade Goncalves, Francisco José</dc:creator>
          <dc:creator>Körber, Lukas</dc:creator>
          <dc:creator>Bejarano, Mauricio</dc:creator>
          <dc:creator>Copus, Matthew</dc:creator>
          <dc:creator>Flacke, Luis</dc:creator>
          <dc:creator>Liensberger, Lukas</dc:creator>
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          <dc:subject>Brillouin light scattering</dc:subject>
          <dc:subject>micro magnetic simulations</dc:subject>
          <dc:subject>spin waves</dc:subject>
          <dc:subject>magnons</dc:subject>
          <dc:subject>nonlinear</dc:subject>
          <dc:title>Data for: Spin-wave frequency combs</dc:title>
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        <identifier>oai:rodare.hzdr.de:2622</identifier>
        <datestamp>2024-01-02T06:52:31Z</datestamp>
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          <dc:creator>Hilliard, Donovan</dc:creator>
          <dc:creator>Chatzopoulou, P.</dc:creator>
          <dc:creator>Vasileiadis, I.</dc:creator>
          <dc:creator>Florini, N.</dc:creator>
          <dc:creator>Dimitrakopulos, G.</dc:creator>
          <dc:creator>Komninou, P.</dc:creator>
          <dc:creator>Lymperakis, L.</dc:creator>
          <dc:creator>Devulapalli, V.</dc:creator>
          <dc:creator>Liebscher, C.</dc:creator>
          <dc:creator>Pashkin, Oleksiy</dc:creator>
          <dc:creator>Winnerl, Stephan</dc:creator>
          <dc:creator>Helm, Manfred</dc:creator>
          <dc:creator>Dimakis, Emmanouil</dc:creator>
          <dc:date>2023-12-22</dc:date>
          <dc:description>Strain engineering is a powerful tool for designing nanowires with tailored properties for a variety of applications. By carefully controlling the built-in strain in nanowires, it is possible to tune their bandgap to the near-infrared region, making them ideal for applications in telecommunication and imaging. In our previous work, we demonstrated that in GaAs/In x Al 1-x As core/shell nanowires, the bandgap of the core can be narrowed by up to 40%, for x up to 0.54, via strain due to the lattice mismatch between the shell [1]. Here, we explored the upper end of the lattice mismatch regime, extending the same concept to the contents of the shell towards x = 1, achieving unusually high strain values. The strain in the core and its effect on band structure are studied by a combination of spectroscopic methods and high-resolution transmission and scanning-transmission electron microscopy (HR(S)TEM). Raman spectroscopy showed that the tensile strain in the GaAs core increased linearly with increasing the In content in the shell (Fig. 1a), following the trend we reported in the past for lower values of x [1]. This behavior suggests the absence of plastic relaxation despite the very large lattice mismatch between the core and the shell. Using cross-sectional and longitudinal HR(S)TEM observations, we assessed the strain distribution normal and along the nanowire axis (Figs. 1b to 1d), which was found to be in good agreement with finite element and molecular dynamics simulations. Above a critical x value, plastic relaxation sets in via dislocations (Fig. 1b). We also correlated the photoluminescence emission properties with the strain distribution in the core and the shell, and the corresponding band alignment via band structure simulations. All in all, our results identified the limits of a coherent core and shell heterostructures and the potential application of tensile-strained GaAs nanowires for C- and O-band telecom photonics.</dc:description>
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          <dc:relation>doi:10.14278/rodare.2621</dc:relation>
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          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>nanowire</dc:subject>
          <dc:subject>photonics</dc:subject>
          <dc:subject>strain engineering</dc:subject>
          <dc:subject>GaAs</dc:subject>
          <dc:title>Unlocking the potential of GaAs nanowires for telecom photonics</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>image-plot</dc:type>
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        <identifier>oai:rodare.hzdr.de:121</identifier>
        <datestamp>2021-12-15T14:30:12Z</datestamp>
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          <dc:creator>Ódor, Géza</dc:creator>
          <dc:creator>Kelling, Jeffrey</dc:creator>
          <dc:date>2019-03-14</dc:date>
          <dc:description>Results of fourth-order Runge--Kutta integration of the first-order Kuramoto model in brain connectome graph.


	Awr.dat.gz : connectome graph
	Awri.dat.gz : connectome graph with inhibitory links
	ccdata.tgz : simulations data for different configurations
	(averages at top-level, single runs in folders)
	
		eERll*.dat: cube graph with random long-range links
		o.ocp-kur_{lambda}_*.dat: connectome with coupling lambda
		o.ocp-kur_{lambda}I_*.dat: connectome with inhibitory links, coupling lambda
		elo-Thr: smoothed probability distributions of avalance times
	
	
</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/121</dc:identifier>
          <dc:identifier>10.14278/rodare.121</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:121</dc:identifier>
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          <dc:relation>arxiv:arXiv:1903.00385</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-29065</dc:relation>
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          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by-sa/4.0/legalcode</dc:rights>
          <dc:subject>Kuramoto Model, Graph, Synchronization</dc:subject>
          <dc:title>Kuramoto Model on KKI18 connectome</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
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    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:580</identifier>
        <datestamp>2023-02-16T07:56:13Z</datestamp>
        <setSpec>software</setSpec>
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          <dc:creator>Pausch, Richard</dc:creator>
          <dc:creator>Debus, Alexander</dc:creator>
          <dc:creator>Steiniger, Klaus</dc:creator>
          <dc:creator>Widera, René</dc:creator>
          <dc:date>2020-11-10</dc:date>
          <dc:description>This is the PIConGPU source code and setup files for generating PWFA simulations. This setup was used to study wake elongation.</dc:description>
          <dc:description>This is a simulation setup accompanying a experimental study.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/580</dc:identifier>
          <dc:identifier>10.14278/rodare.580</dc:identifier>
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	`cryojet_openpmd_data.zip`: Simulation with cryojet density slice (Fig 4a), input files to rebuild and rerun simulation are in `input/include` and `input/etc`
	`cryojet_shadowgram_plugin_data.zip`: Simulation with cryojet shadowgram (Fig 4b, 4c, 4d), input files to rebuild and rerun simulation are in `input/include` and `input/etc`
	`doubleslit_openpmd_data_setup.zip`: Simulation with double slit setup picture (Fig. 2), input files to rebuild and rerun simulation are in `input/include` and `input/etc`
	`doubleslit_shadowgram_openpmd_data.zip`: Simulation with double slit shadowgram made with openPMD time integration (Fig. 3b), input files to rebuild and rerun simulation are in `input/include` and `input/etc`
	`doubleslit_shadowgram_plugin_data.zip`: Simulation with double slit shadowgram made with plugin (Fig. 3a and 3b), input files to rebuild and rerun simulation are in `input/include` and `input/etc`
	`picongpu-cryojet.zip`: PIConGPU source code for cryojet simulations
	`picongpu-doubleslit.zip`: PIConGPU source code for double slit simulations
</dc:description>
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          <dc:subject>Particle-in-Cell</dc:subject>
          <dc:subject>Laser Plasma Acceleration</dc:subject>
          <dc:subject>Shadowgraphy</dc:subject>
          <dc:subject>PIConGPU</dc:subject>
          <dc:title>Data publication: Synthetic Optical Imaging in PIConGPU</dc:title>
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          <dc:creator>Callow, Timothy James</dc:creator>
          <dc:creator>Pearce, Benjamin</dc:creator>
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Notes:
 - A few energies are given as identically zero. These are not actually zero but did not converge.
 - All data is given in the units in which it appears in the paper, and columns are labelled using the same notation as in the paper.</dc:description>
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          <dc:title>Data publication: Density functionals with spin-density accuracy for open shells</dc:title>
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          <dc:subject>environmental friendly</dc:subject>
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          <dc:subject>MXene synthesis</dc:subject>
          <dc:subject>synchrotron</dc:subject>
          <dc:subject>titanium aluminum carbide</dc:subject>
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        <datestamp>2024-08-08T10:38:45Z</datestamp>
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          <dc:contributor>Kim, Heejae</dc:contributor>
          <dc:contributor>Jäger, Sebastian</dc:contributor>
          <dc:creator>Deinert, Jan-Christoph</dc:creator>
          <dc:creator>Kovalev, Sergey</dc:creator>
          <dc:date>2021-01-22</dc:date>
          <dc:description>Research data for the May 2020 beamtime on "THz-driven structural phase transition in a hybrid perovskite".

PI: Heejae Kim, MPI for polymer research, Mainz.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/757</dc:identifier>
          <dc:identifier>10.14278/rodare.757</dc:identifier>
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          <dc:subject>Terahertz</dc:subject>
          <dc:subject>Phase transition</dc:subject>
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          <dc:subject>field-driven</dc:subject>
          <dc:subject>2D-spectroscopy</dc:subject>
          <dc:subject>ultrafast</dc:subject>
          <dc:title>Research data: THz-driven structural phase transition in a hybrid perovskite</dc:title>
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        <datestamp>2025-10-09T08:40:40Z</datestamp>
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          <dc:creator>Liu, Huan</dc:creator>
          <dc:creator>Ganss, Fabian</dc:creator>
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          <dc:description>In this study, we investigate the ion-induced phase transition in gallium oxide (Ga2O3) from beta- to the gamma- phase and the role of defects in the transformation and the quality of the resulting crystal structure. This upload contains XRD, TEM, RBS, PALS, DB-VEPAS and simulations.</dc:description>
          <dc:description>We acknowledge the M-ERA.NET Program for financial support via the GOFIB project supported by the tax funds on the basis of the budget passed by the Saxonian state parliament in Germany and administrated in Finland by the Academy of Finland project number 352518. 
UB, GH, and NK acknowledge support by the COST Action CA19140 FIT4NANO.
This work was partially supported by the Initiative and Networking Fund of the Helmholtz Association (FKZ VH-VI-442 Memriox) and the Helmholtz Energy Materials Characterization Platform (03ET7015). 
We are grateful for CSC-Finnish IT Center for Science for generous computational resources.</dc:description>
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          <dc:subject>Gallium Oxide</dc:subject>
          <dc:subject>Defects in Gallium Oxide</dc:subject>
          <dc:subject>Positron Annihilation Lifetime Spectroscopy</dc:subject>
          <dc:subject>Doppler broadening spectroscopy</dc:subject>
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          <dc:subject>Transmission Electron Microscopy</dc:subject>
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        <datestamp>2024-08-09T12:41:34Z</datestamp>
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          <dc:subject>Ill-posed Inverse Problems</dc:subject>
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[1] Pospelov, G., Van Herck, W., Burle, J., Carmona Loaiza, J.M., Durniak, C., Fisher, J., Ganeva, M., Yurov, D., &amp; Wuttke, J. (2020). BornAgain: software for simulating and fitting grazing-incidence small-angle scattering. Journal of Applied Crystallography, 53, 262 - 276.</dc:description>
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          <dc:description>The data contains two archives: One containing all files to calculate the FCIDUMP files in CP2K, and the remaining input and output files of the FCIQMC calculations using NECI, and a second one with all files for DFT and correlated calculations using CP2K.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/3350</dc:identifier>
          <dc:identifier>10.14278/rodare.3350</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:3350</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-40321</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-40343</dc:relation>
          <dc:relation>doi:10.14278/rodare.3349</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/crc1415</dc:relation>
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          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>FCIDUMP</dc:subject>
          <dc:subject>correlated methods</dc:subject>
          <dc:subject>CP2K</dc:subject>
          <dc:subject>Full configuration interaction</dc:subject>
          <dc:subject>quantum monte carlo</dc:subject>
          <dc:subject>density functional theory</dc:subject>
          <dc:subject>NECI</dc:subject>
          <dc:title>Data to "Assessment of post-SCF Methods with Localized Basis Sets for Periodic Systems using FCI-QMC"</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
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    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:1345</identifier>
        <datestamp>2024-08-08T10:33:20Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-hzdr</setSpec>
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          <dc:creator>Kovalev, Sergey</dc:creator>
          <dc:creator>Hafez, Hassan A.</dc:creator>
          <dc:creator>Tielrooij, Klaas-Jan</dc:creator>
          <dc:creator>Deinert, Jan-Christoph</dc:creator>
          <dc:creator>Ilyakov, Igor</dc:creator>
          <dc:creator>Awari, Nilesh</dc:creator>
          <dc:creator>Alcaraz, David</dc:creator>
          <dc:creator>Soundarapandian, Karuppasamy</dc:creator>
          <dc:creator>Saleta, David</dc:creator>
          <dc:creator>Germanskiy, Semen</dc:creator>
          <dc:creator>Chen, Min</dc:creator>
          <dc:creator>Bawatna, Mohammed</dc:creator>
          <dc:creator>Green, Bertram Windisch</dc:creator>
          <dc:creator>Koppens, Frank H. L.</dc:creator>
          <dc:creator>Mittendorff, Martin</dc:creator>
          <dc:creator>Bonn, Mischa</dc:creator>
          <dc:creator>Gensch, Michael</dc:creator>
          <dc:creator>Turchinovich, Dmitry</dc:creator>
          <dc:date>2021-12-21</dc:date>
          <dc:description>This research data publications contains the sorted pulse-resolved data and metadata corresponding to the linked publication: Electrical tunability of terahertz nonlinearity in graphene.

The final data evaluation and preparation of figures was done externally by Dr. Hassan Hafez, who should be contacted in terms of assigning raw data to data shown in publication.</dc:description>
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          <dc:identifier>oai:rodare.hzdr.de:1345</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:relation>info:eu-repo/grantAgreement/EC/H2020/654220/</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-32311</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-33778</dc:relation>
          <dc:relation>doi:10.1126/SCIADV.ABF9809</dc:relation>
          <dc:relation>doi:10.14278/rodare.1344</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/ecfunded</dc:relation>
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          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/restrictedAccess</dc:rights>
          <dc:subject>Graphene</dc:subject>
          <dc:subject>THz-driven dynamics</dc:subject>
          <dc:subject>Terahertz</dc:subject>
          <dc:subject>Dirac material</dc:subject>
          <dc:subject>Electrical gating</dc:subject>
          <dc:subject>High harmonic generation</dc:subject>
          <dc:subject>Optoelectronics</dc:subject>
          <dc:subject>Ultrafast</dc:subject>
          <dc:title>Research data: Electrical tunability of terahertz nonlinearity in graphene</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
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        <datestamp>2021-06-14T11:58:33Z</datestamp>
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          <dc:creator>Xu, Chi</dc:creator>
          <dc:creator>Zhou, Shengqiang</dc:creator>
          <dc:date>2021-06-08</dc:date>
          <dc:description>Raw data, magnetization measurements for samples involved in paper Room temperature ferromagnetism in Sb doped ZnO</dc:description>
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          <dc:identifier>oai:rodare.hzdr.de:1001</dc:identifier>
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          <dc:relation>url:https://www.hzdr.de/publications/Publ-32727</dc:relation>
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          <dc:title>Raw data, magnetization measurements for paper Room temperature ferromagnetism in Sb doped ZnO</dc:title>
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          <dc:type>dataset</dc:type>
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        <datestamp>2024-08-08T10:42:25Z</datestamp>
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          <dc:creator>Chu, Hao</dc:creator>
          <dc:creator>Kim, Min-Jae</dc:creator>
          <dc:creator>Katsumi, Kota</dc:creator>
          <dc:creator>Kovalev, Sergey</dc:creator>
          <dc:creator>Dawson, Robert David</dc:creator>
          <dc:creator>Schwarz, Lukas</dc:creator>
          <dc:creator>Yoshikawa, Naotaka</dc:creator>
          <dc:creator>Kim, Gideok</dc:creator>
          <dc:creator>Putzky, Daniel</dc:creator>
          <dc:creator>Li, Zhi Zhong</dc:creator>
          <dc:creator>Raffy, Hélène</dc:creator>
          <dc:creator>Germanskiy, Semen</dc:creator>
          <dc:creator>Deinert, Jan-Christoph</dc:creator>
          <dc:creator>Awari, Nilesh</dc:creator>
          <dc:creator>Ilyakov, Igor</dc:creator>
          <dc:creator>Green, Bertram Windisch</dc:creator>
          <dc:creator>Chen, Min</dc:creator>
          <dc:creator>Bawatna, Mohammed</dc:creator>
          <dc:creator>Christiani, Georg</dc:creator>
          <dc:creator>Logvenov, Gennady</dc:creator>
          <dc:creator>Gallais, Yann</dc:creator>
          <dc:creator>Boris, Alexander V.</dc:creator>
          <dc:creator>Keimer, Bernhard</dc:creator>
          <dc:creator>Schnyder, Andreas</dc:creator>
          <dc:creator>Manske, Dirk</dc:creator>
          <dc:creator>Gensch, Michael</dc:creator>
          <dc:creator>Wang, Zhe</dc:creator>
          <dc:creator>Shimano, Ryo</dc:creator>
          <dc:creator>Kaiser, Stefan</dc:creator>
          <dc:date>2021-12-16</dc:date>
          <dc:description>In high energy physics, the Higgs field couples to gauge bosons and fermions and gives mass to their elementary excitations. Experimentally, such couplings can be verified from the decay product of the Higgs boson, the scalar (amplitude) excitation of the Higgs field. In superconductors, Cooper pairs bear a certain analogy to the Higgs field. Coulomb interactions between the Cooper pairs give mass to the electromagnetic field, which leads to the Meissner effect. Additional coupling with other types of interactions or collective modes is foreseeable, and even highly probable for high-Tc superconductors, where multiple degrees of freedom are intertwined. The superconducting Higgs mode may reveal such couplings spectroscopically and uncover interactions directly relevant to Cooper pairing. To this end, we investigate the Higgs mode of several cuprate thin films using phase-resolved terahertz third harmonic generation (THG) to. In addition to the heavily damped Higgs mode itself, we observe a universal jump in the phase of the driven Higgs oscillation as well as a non-vanishing THG above Tc. These findings indicate coupling of the Higgs mode to other collective modes and a nonzero pairing amplitude above Tc. Our study demonstrates a new approach for investigating unconventional superconductivity. We foresee a fruitful future for phase-resolved spectroscopy in various superconducting systems.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/1289</dc:identifier>
          <dc:identifier>10.14278/rodare.1289</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:1289</dc:identifier>
          <dc:relation>doi:10.17815/jlsrf-2-58</dc:relation>
          <dc:relation>doi:10.1038/s41467-020-15613-1</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-30902</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-29647</dc:relation>
          <dc:relation>doi:10.14278/rodare.276</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/elbe</dc:relation>
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          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>Superconductors</dc:subject>
          <dc:subject>terahertz</dc:subject>
          <dc:subject>Higgs</dc:subject>
          <dc:subject>Nonlinear dynamics</dc:subject>
          <dc:subject>ultrafast</dc:subject>
          <dc:title>Phase-resolved Higgs response in superconducting cuprates</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
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    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:216</identifier>
        <datestamp>2021-12-15T14:30:12Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-rodare</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Ódor, Géza</dc:creator>
          <dc:creator>Kelling, Jeffrey</dc:creator>
          <dc:date>2019-03-14</dc:date>
          <dc:description>Results of fourth-order Runge--Kutta integration of the first-order Kuramoto model in brain connectome graph.


	Awr.dat.gz : connectome graph
	Awri.dat.gz : connectome graph with 5% inhibitory links
	ccdata.tgz , sredata.tgz : simulations data for different configurations
	(averages at top-level, single runs in folders)
	
		eERll*.dat: cube graph with random long-range links
		o.ocp-kur_{lambda}_*.dat: connectome with coupling lambda
		o.ocp-kur_{lambda}I_*.dat: connectome with inhibitory links, coupling lambda
		elo-Thr: smoothed probability distributions of avalance times
	
	
	awr.tgz : simulation data for connectome graphs sorted by parameters
	
		structure: [connectome]/norm_[norm]/dt_[dt]/lam_[lam]/
		connectomes:
		
			Awr: see above
			AwrC: AwrC.dat.gz (Awr withough disconnected components)
			Awri10: Awri10.dat.gz (10% inhbibitory)
			Awri20: Awri20.dat.gz
			Awri5: see Awri above
			AwriL5_s23: AwriL5_s23.dat.gz (Awri5 with different random sites flipped)
			AwriN5_s23_max2000: AwriN5_s23_max2000.dat.gz (Awri5 with different random sites flipped, only site with &lt;=2000 connections flipped)
		
		
	
	
</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/216</dc:identifier>
          <dc:identifier>10.14278/rodare.216</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:216</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:relation>arxiv:arXiv:1903.00385</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-29065</dc:relation>
          <dc:relation>doi:10.14278/rodare.120</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by-sa/4.0/legalcode</dc:rights>
          <dc:subject>Kuramoto Model</dc:subject>
          <dc:subject>Graph</dc:subject>
          <dc:subject>Synchronization</dc:subject>
          <dc:title>Kuramoto Model on KKI18 connectome</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:2995</identifier>
        <datestamp>2024-06-04T12:04:41Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-fwi</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-rodare</setSpec>
      </header>
      <metadata>
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          <dc:creator>Lünser, Klara</dc:creator>
          <dc:creator>Neumann, Bruno</dc:creator>
          <dc:creator>Schmidt, Daniel</dc:creator>
          <dc:creator>Ge, Yuru</dc:creator>
          <dc:creator>Hensel, Daniel</dc:creator>
          <dc:creator>Khosla, Mallika</dc:creator>
          <dc:creator>Gaal, Peter</dc:creator>
          <dc:creator>Fähler, Sebastian</dc:creator>
          <dc:date>2024-06-04</dc:date>
          <dc:description>This dataset belongs to the paper "Transforming martensite in NiTi within nanoseconds" and contains all raw data used for the paper. It includes raw data of reciprocal space maps taken at P23 Petra III DESY Synchrotron. It also contains the Python code used to analyze the raw data and the martensite intensities extracted from the raw data. Information about sample, measurement techniques and further data description can be found in README.txt.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/2995</dc:identifier>
          <dc:identifier>10.14278/rodare.2995</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:2995</dc:identifier>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-39177</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-39173</dc:relation>
          <dc:relation>doi:10.14278/rodare.2994</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/fwi</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>NiTi</dc:subject>
          <dc:subject>shape memory alloy</dc:subject>
          <dc:subject>speed limit</dc:subject>
          <dc:subject>dynamics of martensitic transformation</dc:subject>
          <dc:title>Data and Code: Transforming martensite in NiTi within nanoseconds</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:3879</identifier>
        <datestamp>2025-07-17T06:20:03Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-rodare</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Gärtlein, Christoph</dc:creator>
          <dc:creator>Sagun, Violetta</dc:creator>
          <dc:creator>Ivanytskyi, Oleksii</dc:creator>
          <dc:creator>Blaschke, David</dc:creator>
          <dc:creator>Lopes, Ilido</dc:creator>
          <dc:date>2025-07-16</dc:date>
          <dc:description>This data publication contains the following selected sets of data: 1) hybrid equations of state (EoSs) obtained via Maxwell construction of a first-order phase transition from hadronic to quark matter (hadronic matter: DD2npY-T, quark matter: NJL-model -&gt; parameters: vector coupling $\eta_V$ and diquark coupling $\eta_D$) 2) files containing outcomes from calculations of compact star configurations with the RNS-code (static configuration, rotation at Kepler frequency, rotation at constant frequency, rotation for fixed rest mass) 3) accretion model (magnetic field + mass accretion)</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/3879</dc:identifier>
          <dc:identifier>10.14278/rodare.3879</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:3879</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:relation>doi:10.1103/PhysRevD.111.123021</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-41631</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-41503</dc:relation>
          <dc:relation>doi:10.14278/rodare.3878</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>millisecond pulsars</dc:subject>
          <dc:subject>quark matter</dc:subject>
          <dc:subject>deconfinement phase transition</dc:subject>
          <dc:subject>hypernuclear matter</dc:subject>
          <dc:subject>black widow pulsar</dc:subject>
          <dc:subject>accretion induced spin-up</dc:subject>
          <dc:subject>Kepler frequency</dc:subject>
          <dc:subject>color superconductivity</dc:subject>
          <dc:subject>oblateness</dc:subject>
          <dc:title>Data publication: Fastest spinning millisecond pulsars: Indicators for quark matter in neutron stars?</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:389</identifier>
        <datestamp>2020-10-30T11:58:05Z</datestamp>
        <setSpec>user-hzdr</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-rodare</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Baraban, Larysa</dc:creator>
          <dc:date>2020-07-01</dc:date>
          <dc:description>Data and Figures supporting the publication</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/389</dc:identifier>
          <dc:identifier>10.14278/rodare.389</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:389</dc:identifier>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-31280</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-31265</dc:relation>
          <dc:relation>doi:10.14278/rodare.388</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/hzdr</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:title>Intrinsic plasticity of silicon nanowire neurotransistors: plots of the figures 1-2</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>image-plot</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:3830</identifier>
        <datestamp>2025-06-27T09:18:30Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>openaire_data</setSpec>
        <setSpec>openaire_data</setSpec>
        <setSpec>openaire_data</setSpec>
        <setSpec>openaire_data</setSpec>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-elbe</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-pelbe</setSpec>
        <setSpec>user-rodare</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Cai, Yihui</dc:creator>
          <dc:creator>Begin, Dominique</dc:creator>
          <dc:creator>Lefevre, Christophe</dc:creator>
          <dc:creator>Sidhoum, Charles</dc:creator>
          <dc:creator>Elkaim, Erik</dc:creator>
          <dc:creator>Boulet, Pascal</dc:creator>
          <dc:creator>Desgardin, Pierre</dc:creator>
          <dc:creator>Barthe, Marie-France</dc:creator>
          <dc:creator>Helm, Ricardo</dc:creator>
          <dc:creator>Egger, Werner</dc:creator>
          <dc:creator>Butterling, Maik</dc:creator>
          <dc:creator>Wagner, Andreas</dc:creator>
          <dc:creator>Papaefthimiou, Vasiliki</dc:creator>
          <dc:creator>Zafeiratos, Spiros</dc:creator>
          <dc:creator>Cianferani, Damien</dc:creator>
          <dc:creator>Mager, Loic</dc:creator>
          <dc:creator>Ersen, Ovidiu</dc:creator>
          <dc:creator>Corbel, Catherine</dc:creator>
          <dc:creator>Sanchez, Clément</dc:creator>
          <dc:creator>Begin-Colin, Sylvie</dc:creator>
          <dc:date>2025-06-24</dc:date>
          <dc:description>Positron annihilation lifetime spectra obtained for several samples of ELBE proposal POS23203237.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/3830</dc:identifier>
          <dc:identifier>10.14278/rodare.3830</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:3830</dc:identifier>
          <dc:relation>doi:10.17815/jlsrf-2-58</dc:relation>
          <dc:relation>doi:10.1002/sstr.202500066</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-41529</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-41526</dc:relation>
          <dc:relation>doi:10.14278/rodare.3829</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/elbe</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/pelbe</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>perovskite</dc:subject>
          <dc:subject>positron</dc:subject>
          <dc:subject>positron annihilation lifetime spectroscopy</dc:subject>
          <dc:subject>synthesis</dc:subject>
          <dc:title>Data publication: Enhanced Electromagnetic Wave Absorption in Mapbi3 Hybrid Perovskite Through a Defect-Tunable Green Synthesis</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:1540</identifier>
        <datestamp>2024-08-12T13:24:23Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-fwi</setSpec>
        <setSpec>user-hzdr</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-rodare</setSpec>
        <setSpec>user-ibc</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Klingner, Nico</dc:creator>
          <dc:creator>Heinig, Karl-Heinz</dc:creator>
          <dc:creator>Tucholski, David</dc:creator>
          <dc:creator>Möller, Wolfhard</dc:creator>
          <dc:creator>Hübner, René</dc:creator>
          <dc:creator>Bischoff, Lothar</dc:creator>
          <dc:creator>Hlawacek, Gregor</dc:creator>
          <dc:creator>Facsko, Stefan</dc:creator>
          <dc:date>2022-04-14</dc:date>
          <dc:description>Raw data for the publication: "Epitaxial lateral overgrowth of tin spheres driven and directly observed by helium ion microscopy". It contains helium ion microscopy, transmission electron microscopy, scanning electron microscopy as well as gallium focused ion microscopy images and XPS data. It shows how the irradiation of tin spheres with keV He ions causes epitaxial lateral overgrowth.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/1540</dc:identifier>
          <dc:identifier>10.14278/rodare.1540</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:1540</dc:identifier>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-34525</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-34526</dc:relation>
          <dc:relation>doi:10.14278/rodare.1539</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/fwi</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/hzdr</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/ibc</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>helium ion microscope</dc:subject>
          <dc:subject>tin whisker growth</dc:subject>
          <dc:subject>defect kinetics</dc:subject>
          <dc:title>Data publication: Epitaxial lateral overgrowth of tin spheres driven and directly observed by helium ion microscopy</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:4176</identifier>
        <datestamp>2026-08-07T12:51:40Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-rodare</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-ibc</setSpec>
        <setSpec>user-fwi</setSpec>
        <setSpec>user-crc1415</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Barnowsky, Tom</dc:creator>
          <dc:creator>Friedrich, Rico</dc:creator>
          <dc:date>2025-12-12</dc:date>
          <dc:description>Primary Research Data for "Exfoliation and Cleavage of Crystals from a Universal Potential"

Tom Barnowsky &amp; Rico Friedrich
TU Dresden &amp; Helmholtz-Zentrum Dresden-Rossendorf, Germany

This dataset contains the primary data supporting the publication "Exfoliation and Cleavage of Crystals from a Universal Potential". Each directory corresponds to a bulk entry from the AFLOW database for which a slab prediction was generated. The directory name follows the AFLOWLIB uniform resource locator (with the prefix `aflowlib.duke.edu:` omitted). Bulk data can be retrieved from aflowlib.duke.edu through the AFLOW REST API using this identifier [1].

Within each bulk directory, subdirectories are provided for every predicted slab. Their names follow the pattern:

ID="${MILLER_INDEX}_facet_${BULK_CHEMICAL_FORMULA}_ICSD_${BULK_ICSD_NUMBER}_slab_${SLAB_CHEMICAL_FORMULA}_uff_${UFF_ENERGY}"


	Chemical formulas are alphabetically ordered.
	UFF energies [2] are written with two significant figures.


This provides a unique identifier for every bulk/slab configuration.

Contents of Each Slab Directory

Each `${ID}` directory contains:


	`POSCAR.vasp.xz`: structure file of the unrelaxed predicted 2D slab.
	If an exfoliation-energy calculation was performed, the full AFLOW/VASP calculation data is included [3-8].
	A static "as-sliced" DFT calculation is located in a separate `${ID}_static` directory.
	If a DFT calculation did not finish cleanly the calculation data is omitted.


For systems where band structures or molecular dynamics (MD) were computed, the respective results are stored as:


	`${ID}/BANDS_DOS`
	`${ID}/MD_300K`


Directory Structure Example

Below is an example for the predicted (001) slab of BaCO3:

AFLOWDATA
└── ICSD_WEB
    ├── HEX
    │   ├── Ba1C1O3_ICSD_91897
    │   │   ├── 001_facet_Ba1C1O3_ICSD_91897_slab_Ba1C1O3_uff_0.75
    │   │   │   ├── aflow.in
    │   │   │   ├── BANDS_DOS
    │   │   │   │   ├── aflow.in
    │   │   │   │   └── ...
    │   │   │   ├── MD_300K
    │   │   │   │   ├── INCAR.xz
    │   │   │   │   └── ...
    │   │   │   └── ...
    │   │   └── 001_facet_Ba1C1O3_ICSD_91897_slab_Ba1C1O3_uff_0.75_static
    │   │       ├── aflow.in
    │   │       └── ...
    │   └── ...
    └── ...

This structure is split at the third level into 14 separate tar archives (one for each Bravais lattice) for download.

Structure File

Each `POSCAR.vasp.xz` file contains the predicted slab structure in VASP's POSCAR format. The file header encodes essential metadata about the algorithm and parameters used to generate the slab.

HKLSEARCH Slabs

For slabs created using the HKLSEARCH algorithm, the header has the form:

HEADER="Slab( ${H} ${K} ${L} ), start=${START}, thickness=${THICKNESS}, energy=${SURFACE_ENERGY}, ratio=${IN_OUT_RATIO}"

where


	`START`: Starting point of the cut-out layer along the (hkl) normal in units of Angstrom.
	`THICKNESS`: Thickness of the extracted slab along the (hkl) normal in units of Angstrom.
	`SURFACE_ENERGY`: The XCP model surface energy (divided by 2).
	`IN_OUT_RATIO`: The in-plane/out-of-plane ratio.


BONDDEL Slabs

For slabs created using the BONDDEL algorithm, the header is:

HEADER="Slab(bonddel,  ${H} ${K} ${L}), ratio=${RATIO}"

where


	 `RATIO`: 2D/3D cut bond energy ratio.


Additional Files

This dataset also includes the potential data file used with the FINDSLAB code [9], supplied as `POTDATA_morse_yukawa_2025.xz`.

License

This dataset is published under the Creative Commons Attribution 4.0 (CC BY) license. We kindly ask works based on this data to cite this dataset entry and/or the associated publication.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/4176</dc:identifier>
          <dc:identifier>10.14278/rodare.4176</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:4176</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:relation>doi:10.1007/s44210-025-00058-2</dc:relation>
          <dc:relation>doi:10.1103/PhysRevB.47.558</dc:relation>
          <dc:relation>doi:10.1103/PhysRevB.49.16223</dc:relation>
          <dc:relation>doi:10.1088/0953-8984/6/40/015</dc:relation>
          <dc:relation>doi:10.1103/PhysRevB.54.11169</dc:relation>
          <dc:relation>doi:10.1016/0927-0256(96)00008-0</dc:relation>
          <dc:relation>doi:10.1016/j.commatsci.2014.05.014</dc:relation>
          <dc:relation>doi:10.14278/rodare.4180</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-42448</dc:relation>
          <dc:relation>doi:10.1021/ja00051a040</dc:relation>
          <dc:relation>doi:10.14278/rodare.4175</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/crc1415</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/fwi</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/ibc</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/restrictedAccess</dc:rights>
          <dc:subject>2D materials</dc:subject>
          <dc:subject>non-van der Waals compounds</dc:subject>
          <dc:subject>data-driven research</dc:subject>
          <dc:subject>computational materials science</dc:subject>
          <dc:subject>high-throughput computing</dc:subject>
          <dc:title>Data Publication: Exfoliation and Cleavage of Crystals from a Universal Potential</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:1649</identifier>
        <datestamp>2024-10-24T14:59:28Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-hzdr</setSpec>
        <setSpec>user-rodare</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Fiedler, Lenz</dc:creator>
          <dc:creator>Moldabekov, Zhandos</dc:creator>
          <dc:creator>Shao, Xuecheng</dc:creator>
          <dc:creator>Jiang, Kaili</dc:creator>
          <dc:creator>Dornheim, Tobias</dc:creator>
          <dc:creator>Pavanello, Michele</dc:creator>
          <dc:creator>Cangi, Attila</dc:creator>
          <dc:date>2022-05-30</dc:date>
          <dc:description># Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"

This dataset contains data and calculation scripts for the publication "Boosting first-principles molecular dynamics with orbital-free density functional theory".
Its goal is to enable interested parties to reproduce the experiments we have carried out. 

## Prerequesites

The following software versions are needed for the python scripts:

- `python`: 3.8.x
- `mala`: 1.1.0 (with `dftpy` installed)

Further, make sure you have a working `Quantum ESPRESSO` and `VASP` installation and have downloaded additional 
data such as local pseudopotentials and ML models (for references, see publication).

## Contents

- `scripts/`: Example scripts for the three principal python tasks associated with out work: ML inference, trajectory
analysis and OF-DFT-MD runs (via DFTPy). The scripts are general blueprints for these experiments and can be adjusted
to perform all of the calculations given in the publication.
- `data/`: Contains raw calculation data for the three investigated systems (hydrogen, beryllium and aluminium).
Since the main goal of this work is to compare OF-DFT-MD initialized and ideal crystal structure initialized 
trajectories and inferences, each of the three system-folders contains a `MD_ideal_crystal_structure` and 
`MD_ofdft_init` folder, with ideal crystal structure and OF-DFT-MD initialized data, respectively. Therein, contents
may differ; e.g. aluminium contains DFT calculation data, for beryllium data is divided by system size and Nosé mass,
while for hydrogen data for different temperatures is given. 
</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/1649</dc:identifier>
          <dc:identifier>10.14278/rodare.1649</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:1649</dc:identifier>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-34767</dc:relation>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-34778</dc:relation>
          <dc:relation>doi:10.14278/rodare.1648</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/hzdr</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:title>Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory"</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>dataset</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:1199</identifier>
        <datestamp>2022-09-28T14:22:46Z</datestamp>
        <setSpec>software</setSpec>
        <setSpec>user-fwk</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-rodare</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Göthel, Ilja</dc:creator>
          <dc:creator>Bernert, Constantin</dc:creator>
          <dc:creator>Bussmann, Michael</dc:creator>
          <dc:creator>Garten, Marco</dc:creator>
          <dc:creator>Miethlinger, Thomas</dc:creator>
          <dc:creator>Rehwald, Martin</dc:creator>
          <dc:creator>Zeil, Karl</dc:creator>
          <dc:creator>Ziegler, Tim</dc:creator>
          <dc:creator>Cowan, Thomas E.</dc:creator>
          <dc:creator>Schramm, Ulrich</dc:creator>
          <dc:creator>Kluge, Thomas</dc:creator>
          <dc:date>2022-01-31</dc:date>
          <dc:description>In the effort of achieving high-energetic ion beams from the interaction of ultrashort laser pulses with a plasma, volumetric acceleration mechanisms beyond Target Normal Sheath Acceleration have gained attention.
A relativisticly intense laser can turn a near critical density plasma slowly transparent, facilitating a synchronized acceleration of ions at the moving relativistic critical density front. While simulations promise extremely high ion energies in in this regime, the challenge resides in the realization of a synchronized movement of the ultra-relativistic laser pulse ($a_0\gtrsim 30$) driven reflective relativistic electron front and the fastest ions, which imposes a narrow parameter range on the laser and plasma parameters.  We present an analytic model for the relevant processes, confirmed by a broad parameter simulation study in 1D- and 3D-geometry. By tayloring the pulse length and plasma density profile at the front side, we can optimize the proton acceleration performance and extend the regions in parameter space of efficient ion acceleration at the relativistic relativistic density surface.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/1199</dc:identifier>
          <dc:identifier>10.14278/rodare.1199</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:1199</dc:identifier>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-33204</dc:relation>
          <dc:relation>doi:10.14278/rodare.1198</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/fwk</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:title>Software for "Optimized laser ion acceleration at the relativistic critical density surface"</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>software</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:1203</identifier>
        <datestamp>2021-10-13T12:56:36Z</datestamp>
        <setSpec>user-hzdr</setSpec>
        <setSpec>user-fwk</setSpec>
        <setSpec>user-matter</setSpec>
        <setSpec>user-rodare</setSpec>
      </header>
      <metadata>
        <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
          <dc:creator>Marre, Brian Edward</dc:creator>
          <dc:date>2021-10-07</dc:date>
          <dc:description>Master Thesis discussing approaches to including atomic physics in PIC simulations for transient non-thermal plasmas and developing new approaches and algorithms for doing so.</dc:description>
          <dc:identifier>https://rodare.hzdr.de/record/1203</dc:identifier>
          <dc:identifier>10.14278/rodare.1203</dc:identifier>
          <dc:identifier>oai:rodare.hzdr.de:1203</dc:identifier>
          <dc:language>eng</dc:language>
          <dc:relation>url:https://www.hzdr.de/publications/Publ-33221</dc:relation>
          <dc:relation>doi:10.14278/rodare.1202</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/fwk</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/hzdr</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
          <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
          <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>PIC</dc:subject>
          <dc:subject>atomic physics</dc:subject>
          <dc:subject>picongpu</dc:subject>
          <dc:subject>plasma</dc:subject>
          <dc:subject>Particle in Cell</dc:subject>
          <dc:subject>simulation</dc:subject>
          <dc:subject>Markov-Chain rate solver</dc:subject>
          <dc:subject>Monte-Carlo rate solver</dc:subject>
          <dc:title>Coupling of atomic states to particle in cell simulations</dc:title>
          <dc:type>info:eu-repo/semantics/other</dc:type>
          <dc:type>other</dc:type>
        </oai_dc:dc>
      </metadata>
    </record>
    <record>
      <header>
        <identifier>oai:rodare.hzdr.de:3816</identifier>
        <datestamp>2025-07-15T08:04:27Z</datestamp>
        <setSpec>openaire_data</setSpec>
        <setSpec>openaire_data</setSpec>
        <setSpec>openaire_data</setSpec>
        <setSpec>openaire_data</setSpec>
        <setSpec>openaire_data</setSpec>
        <setSpec>openaire_data</setSpec>
        <setSpec>openaire_data</setSpec>
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          <dc:description>The research was supported by the Polish National Science Center (NCN) under the Polonez-BIS program with grant number 2021/43/P/ST2/03319 and by the Argentinian organizations CONICET, ANPCyT and UNLP under grants Numbers PIP 2022-2024 GI-11220210100150CO, PICT19-00792, PICT22-03-00799 and X960, respectively.</dc:description>
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        <datestamp>2025-10-06T08:47:17Z</datestamp>
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          <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
          <dc:subject>Magnetic shape memory alloys</dc:subject>
          <dc:subject>Epitaxial films</dc:subject>
          <dc:subject>Microfabrication</dc:subject>
          <dc:subject>Size-effect</dc:subject>
          <dc:subject>Martensite microstructure</dc:subject>
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          <dc:creator>Barnowsky, Tom</dc:creator>
          <dc:creator>Friedrich, Rico</dc:creator>
          <dc:date>2025-12-12</dc:date>
          <dc:description>FINDSLAB: Software for Exfoliation and Cleavage of Crystals

Tom Barnowsky &amp; Rico Friedrich
Technische Universität Dresden &amp; Helmholtz-Zentrum Dresden-Rossendorf, Germany

This program implements the XCP method to identify 2D materials from bulk materials by estimating bonding energies using a two-body potential model [1].

Potential Models

The code supports a range of two-body potential parametrizations \(V(r)\), namely:


	Lennard-Jones + Yukawa
	Morse + Yukawa
	Mie + Yukawa


Parameters are provided as plain text files which are specified via the environment variable `FINDSLAB_POTDATA`. Note that all energies have to be multiplied by a factor two to compare to surface/bonding energies.

Build

Run `make` serially (without `-j n`). A binary will be created in the `bin` directory.

Requirements: a recent Fortran compiler, BLAS and LAPACK.

Usage

FINDSLAB provides some instructions when running `findslab --help`.

The code is designed to work with VASP POSCAR files, however, the reader is not fully general and expects the formatting as it is found in the AFLOW database (aflow.org) [2]. To convert general structure files (including those from other codes) to this format, use the AFLOW software to run `aflow --vasp`. The aflow code is available at github.com/aflow-org/aflow.

Here we provide an example code to determine HKLSEARCH slabs from bulk Ca3N2 retrieved via the AFLOW REST API [3]:

export FINDSLAB_POTDATA=&lt;path to file&gt;
export OPENBLAS_NUM_THREADS=1
curl http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Ca3N2_ICSD_169727/CONTCAR.relax.vasp |
    aflow --sconv |
    findslab --hklsearch

Conversion to the conventional unit cell via `aflow --sconv` is optional and is only used here to relate Miller indices to the conventional cell.

Acknowledgements

The authors thank Carsten Timm, Steve Schmerler, and Moritz Leucke for fruitful discussions. Parts of this work are based on an implementation for creating Miller planes from the atomic simulation environment (ASE) [4].  Additionally, we implement the criterion of Mounet et al. [5] to identify van der Waals-bound layers in bulk structures.

License

This dataset is published under the Apache 4.0 license. We kindly ask works based on this software to cite this entry and/or the associated publication.</dc:description>
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          <dc:subject>2D materials</dc:subject>
          <dc:subject>non-van der Waals compounds</dc:subject>
          <dc:subject>computational materials science</dc:subject>
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          <dc:subject>Magnetic shape memory alloys</dc:subject>
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          <dc:description>The archive contains the experimental (MR and EDFMR) and simulated (mumax3) data related to the publication "Piezostrain as a Local Handle to Control Gyrotropic Dynamics of Magnetic Vortices" (Physical Review Applied 20(2023), 024080).</dc:description>
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          <dc:contributor>Kraisler, Eli</dc:contributor>
          <dc:contributor>Cangi, Attila</dc:contributor>
          <dc:creator>Callow, Timothy James</dc:creator>
          <dc:date>2022-12-14</dc:date>
          <dc:description>Data for our paper "Improved calculations of mean ionization states with an average-atom model" (arXiv)

 

For details about the data, please see the README file after unpacking the folder, and this GitHub repository.</dc:description>
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