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onclick="closeLogos()">×</a> </div> <div class="row"> <div class="col-xs-1"></div> <div class="col-xs-10"> <h3 class="pb-20">Recommended by</h3> </div> <div class="col-xs-1"></div> </div> <div class="row"> <div class="col-xs-1"></div> <div class="col-xs-10"> <a href="https://www.nature.com/sdata/policies/repositories#materials" target="_blank"> <img class="img-max" src="/static/images/sdata.png"></a> <a href="https://open-research-europe.ec.europa.eu/for-authors/data-guidelines/" target="_blank"> <img class="img-max pt-50" src="/static/images/ore.png"></a> <a href="https://www.snf.ch/en/WtezJ6qxuTRnSYgF/topic/open-research-data-which-data-repositories-can-be-used" target="_blank"> <img class="img-max pt-50" src="/static/images/snsf.png"></a> </div> <div class="col-xs-1"></div> </div> <div class="row pt-20"> <div class="col-xs-1"></div> <div class="col-xs-10"> <h3>Indexed by</h3> </div> <div class="col-xs-1"></div> </div> <div class="row"> <div class="col-xs-1"></div> <div class="col-xs-10"> <a href="http://doi.org/10.17616/R3ZJ5W" target="_blank"> <img class="img-max pt-50" src="/static/images/r3.png"></a> <a href="https://doi.org/10.25504/FAIRsharing.tlbUpj" target="_blank"> <img class="img-max pt-50" src="/static/images/fairsharing.svg"></a> <a href="https://www.go-fair.org/implementation-networks/overview/materials-cloud/" target="_blank"> <img class="img-max pt-50" src="/static/images/gofair.png"></a> <a href="https://datasetsearch.research.google.com/search?query=Materials%20Cloud" target="_blank"> <img class="img-max pt-50" src="/static/images/google_dataset.png"></a> <a href="http://b2find.eudat.eu/group/materialscloud" target="_blank"> <img class="img-max pt-50" src="/static/images/b2find.png"></a> <div class="pt-50"></div> </div> <div class="col-xs-1"></div> </div> </div> <div class="row hidden-xs"> <div class="col-md-1"></div> <div class="col-md-11"> <div class="pr-20"> <h1 class="mc-text-primary text-break float-left">materialscloud:2024.141</h1> <button type="button" class="btn btn-default float-right pr-10" onclick="openLogos()"> <img class="max_width_250" src="/static/images/logos.png"> </button> </div> </div> </div> <div class="row hidden-sm hidden-md hidden-lg hidden-xl"> <div class="col-xs-1"></div> <div class="col-xs-11"> <div class="pr-20"> <button type="button" class="btn btn-default float-left" onclick="openLogos()"> <img class="max_width_250" src="/static/images/logos.png"> </button> </div> </div> </div> <div class="row hidden-sm hidden-md hidden-lg hidden-xl"> <div class="col-xs-1"></div> <div class="col-xs-11"> <h1 class="mc-text-primary text-break float-left">materialscloud:2024.141</h1> </div> </div> <div class="container-fluid"> <div class="row pt-10"> <div class="col-xs-12 col-md-10"> <div class="row"> <div class="col-xs-1"></div> <div class="col-xs-10"> <h2 class="pre-wrap">High-throughput magnetic co-doping and design of exchange interactions in topological insulators</h2> </div> <div class="col-xs-1"></div> </div> <div class="row"> <div class="col-xs-1"></div> <div class="col-xs-10"> <div> Rubel Mozumder<sup>1</sup>, Johannes Wasmer<sup>1</sup>, David Antognini Silva<sup>1</sup>, Stefan Blügel<sup>1</sup>, Philipp Rüßmann<sup>1,</sup><sup>2*</sup> </div> <div> <h4 id="affiliations"><small>1 Peter Grünberg Institute (PGI-1), Forschungszentrum Jülich, 52425 Jülich, Germany</small></h4> <h4 id="affiliations"><small>2 Institute for Theoretical Physics and Astrophysics, University of Würzburg, 97074 Würzburg, Germany</small></h4> </div> <div class="pt-10"></div> <div> * Corresponding authors emails: philipp.ruessmann@uni-wuerzburg.de </div> <div class="pt-10"></div> <div> <span class="doi-badge"><span class="doi-left">DOI</span><a href="https://doi.org/10.24435/materialscloud:b7-6k" class="doi-right">10.24435/materialscloud:b7-6k</a> </span> [version v2] <p> Publication date: Sep 23, 2024 </p> </div> <div class="pt-10"></div> <div> <h4 class="mc-text-primary">How to cite this record</h4> Rubel Mozumder, Johannes Wasmer, David Antognini Silva, Stefan Blügel, Philipp Rüßmann, <em>High-throughput magnetic co-doping and design of exchange interactions in topological insulators</em>, Materials Cloud Archive <span class="font-weight-bold">2024.141</span> (2024), <a href="https://doi.org/10.24435/materialscloud:b7-6k">https://doi.org/10.24435/materialscloud:b7-6k</a> </div> <div class="pt-2"> </div> <div> <h3 class="mc-text-primary">Description</h3> <p class="pre-wrap">Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical topological insulators (TIs) Bi₂Te₃ and Bi₂Se₃. We simulate both single impurities as well as impurity dimers at different impurity-impurity distances inside the topological insulator matrix. We extract changes to magnetic moments, analyze the polarizability of non-magnetic impurity atoms via nearby magnetic impurity atoms and calculate the exchange coupling constants for a Heisenberg Hamiltonian. We uncover chemical trends in the exchange coupling constants and discuss the impurities' potential with respect to magnetic order in the fields of quantum anomalous Hall insulators. In particular, we predict that co-doping of different magnetic dopants is a viable strategy to engineer the magnetic ground state in magnetic TIs.</p> </div> <div> <h3 class="mc-text-primary">Materials Cloud sections using this data </h3> <div id='interfaces'> <p>No Explore or Discover sections associated with this archive record.</p> </div> </div> <div id='files'> <h3 class="mc-text-primary">Files</h3> <table class="table table-striped-sm"> <thead> <tr> <th class="col-sm-4">File name</th> <th class="col-sm-2">Size</th> <th class="col-sm-6">Description</th> </tr> </thead> <tbody> <tr> <td> <a href="/record/file?record_id=2330&filename=README.md" class="word-wrap" download>README.md </a> <div class="md5box">MD5<span class="tooltiptext">md5:7b0d99083467b6cc0a2215d8b07873d7</span> </div> </td> <td>6.8 KiB</td> <td>Description of the dataset</td> </tr> <tr> <td> <a href="/record/file?record_id=2330&filename=Jij_table.csv" class="word-wrap" download>Jij_table.csv </a> <div class="md5box">MD5<span class="tooltiptext">md5:e73c49c9da7b0653f2de3e0e4466eaa4</span> </div> </td> <td>412.7 KiB</td> <td>Extracted table of Jij values in Bi2Te3</td> </tr> <tr> <td> <a href="/record/file?record_id=2330&filename=Jij_table_Bi2Se3.csv" class="word-wrap" download>Jij_table_Bi2Se3.csv </a> <div class="md5box">MD5<span class="tooltiptext">md5:ee5a576a480383110369d5cd5d5785cc</span> </div> </td> <td>129.1 KiB</td> <td>Extracted table of Jij values in Bi2Se3</td> </tr> <tr> <td> <a href="/record/file?record_id=2330&filename=data_analysis_Bi2Te3.ipynb" class="word-wrap" download>data_analysis_Bi2Te3.ipynb </a> <div class="md5box">MD5<span class="tooltiptext">md5:690b41fab7da399fd6828b77b36e327a</span> </div> </td> <td>1.4 MiB</td> <td>Jupyter notebook containing data analysis and plotting of the Bi2Te3 results of this work</td> </tr> <tr> <td> <a href="/record/file?record_id=2330&filename=data_analysis_Bi2Se3.ipynb" class="word-wrap" download>data_analysis_Bi2Se3.ipynb </a> <div class="md5box">MD5<span class="tooltiptext">md5:d6becb343f5b88073a822e2458c549f4</span> </div> </td> <td>751.5 KiB</td> <td>Jupyter notebook containing data analysis and plotting of the Bi2Se3 results of this work</td> </tr> <tr> <td> <a href="/record/file?record_id=2330&filename=Tcs_Bi2Se3.txt" class="word-wrap" download>Tcs_Bi2Se3.txt </a> <div class="md5box">MD5<span class="tooltiptext">md5:b1aef8401be53d5e6a47a9f706ca2127</span> </div> </td> <td>9.8 KiB</td> <td>Calculated mean field Tc values for magnetic dopants in Bi2Se3</td> </tr> <tr> <td> <a href="/record/file?record_id=2330&filename=Tcs_Bi2Te3.txt" class="word-wrap" download>Tcs_Bi2Te3.txt </a> <div class="md5box">MD5<span class="tooltiptext">md5:1c8a734b01a5b6c2aa18e95a0e2ddc49</span> </div> </td> <td>9.8 KiB</td> <td>Calculated mean field Tc values for magnetic dopants in Bi2Te3</td> </tr> <tr> <td> <a href="/record/file?record_id=2330&filename=export_all.aiida" class="word-wrap" download>export_all.aiida </a> <div class="md5box">MD5<span class="tooltiptext">md5:a0420830661cdf8aad769abb5a179766</span> </div> <a id="renku" href="https://renkulab.io/projects/new?data=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" target="_blank"> <img src="/static/images/renku_logo.svg" width="20px"/> <span class="tooltiptext">Open this AiiDA archive on renkulab.io (https://renkulab.io/)</span> </a> </td> <td>43.0 GiB</td> <td>AiiDA export file containing calculations for Bi2Te3 of this dataset</td> </tr> <tr> <td> <a href="/record/file?record_id=2330&filename=export_DOS.aiida" class="word-wrap" download>export_DOS.aiida </a> <div class="md5box">MD5<span class="tooltiptext">md5:3851f38ea8c29637fdcd11e5341823db</span> </div> <a id="renku" href="https://renkulab.io/projects/new?data=eyJ2YXJpYWJsZXMiOiB7ImRlc2NyaXB0aW9uIjogIkV4cGxvcmluZyBBaWlEQSBhcmNoaXZlIGZpbGUgYGV4cG9ydF9ET1MuYWlpZGFgIG9mIHJlY29yZCBbZG9pOjEwLjI0NDM1L21hdGVyaWFsc2Nsb3VkOmI3LTZrXShodHRwczovL2RvaS5vcmcvMTAuMjQ0MzUvbWF0ZXJpYWxzY2xvdWQ6YjctNmspIiwgImFyY2hpdmVfdXJsIjogImh0dHBzOi8vYXJjaGl2ZS5tYXRlcmlhbHNjbG91ZC5vcmcvcmVjb3JkL2ZpbGU/cmVjb3JkX2lkPTIzMzAmZmlsZV9pZD1lMzVmMjE4Ny01ODYxLTRlZmUtOGZjYy0xNzVmOWNkZGFiZGYmZmlsZW5hbWU9ZXhwb3J0X0RPUy5haWlkYSJ9LCAidXJsIjogImh0dHBzOi8vZ2l0aHViLmNvbS9Td2lzc0RhdGFTY2llbmNlQ2VudGVyL2NvbnRyaWJ1dGVkLXByb2plY3QtdGVtcGxhdGVzIiwgInJlZiI6ICJtYWluIiwgInRpdGxlIjogIk1hdGVyaWFscyBDbG91ZCBBcmNoaXZlIC0gZXhwb3J0X0RPUy5haWlkYSIsICJ0ZW1wbGF0ZSI6ICJDdXN0b20vYWlpZGEifQ==" target="_blank"> <img src="/static/images/renku_logo.svg" width="20px"/> <span class="tooltiptext">Open this AiiDA archive on renkulab.io (https://renkulab.io/)</span> </a> </td> <td>356.8 MiB</td> <td>AiiDA export file containing DOS calculations for single impurities in Bi2Te3</td> </tr> <tr> <td> <a href="/record/file?record_id=2330&filename=export_k_convergence.aiida" class="word-wrap" download>export_k_convergence.aiida </a> <div class="md5box">MD5<span class="tooltiptext">md5:540b228d33dcc13ad4f5c5101b852e73</span> </div> <a id="renku" href="https://renkulab.io/projects/new?data=eyJ2YXJpYWJsZXMiOiB7ImRlc2NyaXB0aW9uIjogIkV4cGxvcmluZyBBaWlEQSBhcmNoaXZlIGZpbGUgYGV4cG9ydF9rX2NvbnZlcmdlbmNlLmFpaWRhYCBvZiByZWNvcmQgW2RvaToxMC4yNDQzNS9tYXRlcmlhbHNjbG91ZDpiNy02a10oaHR0cHM6Ly9kb2kub3JnLzEwLjI0NDM1L21hdGVyaWFsc2Nsb3VkOmI3LTZrKSIsICJhcmNoaXZlX3VybCI6ICJodHRwczovL2FyY2hpdmUubWF0ZXJpYWxzY2xvdWQub3JnL3JlY29yZC9maWxlP3JlY29yZF9pZD0yMzMwJmZpbGVfaWQ9OTAyMmMwYWMtNzZmNS00YjBlLWE2YzAtNDk1ZTEwYzYyOTg3JmZpbGVuYW1lPWV4cG9ydF9rX2NvbnZlcmdlbmNlLmFpaWRhIn0sICJ1cmwiOiAiaHR0cHM6Ly9naXRodWIuY29tL1N3aXNzRGF0YVNjaWVuY2VDZW50ZXIvY29udHJpYnV0ZWQtcHJvamVjdC10ZW1wbGF0ZXMiLCAicmVmIjogIm1haW4iLCAidGl0bGUiOiAiTWF0ZXJpYWxzIENsb3VkIEFyY2hpdmUgLSBleHBvcnRfa19jb252ZXJnZW5jZS5haWlkYSIsICJ0ZW1wbGF0ZSI6ICJDdXN0b20vYWlpZGEifQ==" target="_blank"> <img src="/static/images/renku_logo.svg" width="20px"/> <span class="tooltiptext">Open this AiiDA archive on renkulab.io (https://renkulab.io/)</span> </a> </td> <td>2.2 GiB</td> <td>AiiDA export file containing calculations proving convergence of the results</td> </tr> <tr> <td> <a href="/record/file?record_id=2330&filename=export_Bi2Se3.aiida" class="word-wrap" download>export_Bi2Se3.aiida </a> <div class="md5box">MD5<span class="tooltiptext">md5:0b9ec4591397cb0e0ddd1b3129447dbb</span> </div> <a id="renku" href="https://renkulab.io/projects/new?data=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" target="_blank"> <img src="/static/images/renku_logo.svg" width="20px"/> <span class="tooltiptext">Open this AiiDA archive on renkulab.io (https://renkulab.io/)</span> </a> </td> <td>14.0 GiB</td> <td>AiiDA export file containing calculations for Bi2Se3 of this dataset</td> </tr> <tr> <td> <a href="/record/file?record_id=2330&filename=Bi2Te3.cif" class="word-wrap" download>Bi2Te3.cif </a> <div class="md5box">MD5<span class="tooltiptext">md5:f714130613532a4063571c361bc6dc46</span> </div> </td> <td>1.5 KiB</td> <td>Basic host crystal structure of Bi2Te3</td> </tr> <tr> <td> <a href="/record/file?record_id=2330&filename=Bi2Te3_structure_low_res.png" class="word-wrap" download>Bi2Te3_structure_low_res.png </a> <div class="md5box">MD5<span class="tooltiptext">md5:6809195c59d44c3ad0fe1f41e7b0df7f</span> </div> </td> <td>103.6 KiB</td> <td>Visualization of the host crystal structure</td> </tr> <tr> <td> <a href="/record/file?record_id=2330&filename=requirements.txt" class="word-wrap" download>requirements.txt </a> <div class="md5box">MD5<span class="tooltiptext">md5:dc508fbf3e879913a4f482ec2b6d658f</span> </div> </td> <td>6.6 KiB</td> <td>Python environment used in data creation and analysis</td> </tr> </tbody> </table> </div> <div> <h3 class="mc-text-primary">License</h3> Files and data are licensed under the terms of the following license: <a href="https://creativecommons.org/licenses/by/4.0/legalcode" target="_blank">Creative Commons Attribution 4.0 International</a>. <br> Metadata, except for email addresses, are licensed under the <a href="https://spdx.org/licenses/CC-BY-SA-4.0.html" target="_blank">Creative Commons Attribution Share-Alike 4.0 International</a> license. </div> <div> <h3 class="mc-text-primary">External references</h3> <div><strong>Preprint</strong> (Preprint where the data is discussed)</div> <div class="ml-2"> <a href="https://doi.org/10.48550/arXiv.2407.04413" target="_blank">R. Mozumder, J. Wasmer, D. Antognini Silva, S. Blügel, and P. Rüßmann, arXiv.2407.04413 (2024)</a> <a href="http://doi.org/10.48550/arXiv.2407.04413" target="_blank">doi:10.48550/arXiv.2407.04413</a> </div> <div><strong>Software</strong> (Source code for the AiiDA-KKR plugin)</div> <div class="ml-2"> <a href="https://github.com/JuDFTteam/aiida-kkr" target="_blank">P. Rüßmann, F. Bertoldo, J. Bröder, J. Wasmer, R. Mozumder, J. Chico, and S. Blügel, Zenodo (2021)</a> <a href="http://doi.org/10.5281/zenodo.3628251" target="_blank">doi:10.5281/zenodo.3628251</a> </div> <div><strong>Journal reference</strong> (AiiDA-KKR method paper)</div> <div class="ml-2"> P. Rüßmann, F. Bertoldo, and S. Blügel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. npj Comput Mater 7, 13 (2021) <a href="http://doi.org/10.1038/s41524-020-00482-5" target="_blank">doi:10.1038/s41524-020-00482-5</a> </div> <div><strong>Software</strong> (Source code of the JuKKR code)</div> <div class="ml-2"> <a href="https://jukkr.fz-juelich.de" target="_blank">The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022)</a> <a href="http://doi.org/10.5281/zenodo.7284739" target="_blank">doi:10.5281/zenodo.7284739</a> </div> </div> <div> <h3 class="mc-text-primary">Keywords</h3> <span class="keyword-badge">DFT</span> <span class="keyword-badge">topological materials</span> <span class="keyword-badge">topological insulator</span> <span class="keyword-badge">quantum anomalous Hall</span> <span class="keyword-badge">magnetic doping</span> <span class="keyword-badge">co-doping</span> <span class="keyword-badge">JuKKR</span> </div> <div class="row"> <div class="col-xs-12"> <h3 class="mc-text-primary">Version history:</h3> <table class="table table-striped-sm"> <tbody> <tr class="row"> <td class="col-sm-12 col-md-4"> <a href="/record/2330">2024.141 (version v2)</a> [This version] </td> <td class="col-sm-12 col-md-3"> Sep 23, 2024 </td> <td class="col-sm-12 col-md-5 doi-badge"> <span class="doi-left">DOI</span><a href="https://doi.org/10.24435/materialscloud:b7-6k" class="doi-right">10.24435/materialscloud:b7-6k</a> </td> </tr> <tr class="row"> <td class="col-sm-12 col-md-4"> <a href="/record/2205">2024.103 (version v1)</a> </td> <td class="col-sm-12 col-md-3"> Jul 04, 2024 </td> <td class="col-sm-12 col-md-5 doi-badge"> <span class="doi-left">DOI</span><a href="https://doi.org/10.24435/materialscloud:c9-9x" class="doi-right">10.24435/materialscloud:c9-9x</a> </td> </tr> </tbody> </table> </div> <!-- <div class="col-xs-2"></div> --> </div> </div> <div class="col-xs-1"></div> </div> </div> <div class="hidden-xs col-md-2 border-left-grey"> <div class="row"> <div class="col-xs-12"> <h4>Export</h4> <ul class="list-inline"> <li><a href="/records/2330/export/xd">Dublin Core</a></li> <li><a href="/records/2330/export/json">JSON</a></li> </ul> </div> </div> </div> </div> <div class="row"> <div class="hidden-sm hidden-md hidden-lg hidden-xl col-xs-1"></div> <div class="hidden-sm hidden-md hidden-lg hidden-xl col-xs-11 border-left-grey"> <div class="row"> <div class="col-xs-12"> <h4>Export</h4> <ul class="list-inline"> <li><a href="/records/2330/export/xd">Dublin Core</a></li> <li><a href="/records/2330/export/json">JSON</a></li> </ul> </div> </div> </div> </div> <div class="pt-10"></div> </div> <script type='application/ld+json'>{"@context": "https://schema.org", "@id": "https://doi.org/10.24435/materialscloud:b7-6k", "@type": "Dataset", "citation": [{"@id": "https://doi.org/10.48550/arXiv.2407.04413", "@type": "ScholarlyArticle", "description": "Preprint where the data is discussed", "headline": "R. Mozumder, J. Wasmer, D. Antognini Silva, S. Bl\u00fcgel, and P. R\u00fc\u00dfmann, arXiv.2407.04413 (2024)", "identifier": "10.48550/arXiv.2407.04413", "url": "https://doi.org/10.48550/arXiv.2407.04413"}, {"@id": "https://doi.org/10.5281/zenodo.3628251", "@type": "SoftwareApplication", "description": "Source code for the AiiDA-KKR plugin", "headline": "P. R\u00fc\u00dfmann, F. Bertoldo, J. Br\u00f6der, J. Wasmer, R. Mozumder, J. Chico, and S. Bl\u00fcgel, Zenodo (2021)", "identifier": "10.5281/zenodo.3628251", "url": "https://github.com/JuDFTteam/aiida-kkr"}, {"@id": "https://doi.org/10.1038/s41524-020-00482-5", "@type": "ScholarlyArticle", "description": "AiiDA-KKR method paper", "headline": "P. R\u00fc\u00dfmann, F. Bertoldo, and S. Bl\u00fcgel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. npj Comput Mater 7, 13 (2021)", "identifier": "10.1038/s41524-020-00482-5"}, {"@id": "https://doi.org/10.5281/zenodo.7284739", "@type": "SoftwareApplication", "description": "Source code of the JuKKR code", "headline": "The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022)", "identifier": "10.5281/zenodo.7284739", "url": "https://jukkr.fz-juelich.de"}], "contributor": [{"@type": "Person", "familyName": "Mozumder", "givenName": "Rubel"}, {"@type": "Person", "familyName": "Wasmer", "givenName": "Johannes"}, {"@type": "Person", "familyName": "Antognini Silva", "givenName": "David"}, {"@type": "Person", "familyName": "Bl\u00fcgel", "givenName": "Stefan"}, {"@type": "Person", "familyName": "R\u00fc\u00dfmann", "givenName": "Philipp"}], "datePublished": "2024-09-23", "description": "Using high-throughput automation of ab-initio impurity-embedding simulations we created a database of 3d and 4d transition metal defects embedded into the prototypical topological insulators (TIs) Bi\u2082Te\u2083 and Bi\u2082Se\u2083. We simulate both single impurities as well as impurity dimers at different impurity-impurity distances inside the topological insulator matrix. We extract changes to magnetic moments, analyze the polarizability of non-magnetic impurity atoms via nearby magnetic impurity atoms and calculate the exchange coupling constants for a Heisenberg Hamiltonian. \nWe uncover chemical trends in the exchange coupling constants and discuss the impurities\u0027 potential with respect to magnetic order in the fields of quantum anomalous Hall insulators. In particular, we predict that co-doping of different magnetic dopants is a viable strategy to engineer the magnetic ground state in magnetic TIs.", "identifier": "10.24435/materialscloud:b7-6k", "name": "High-throughput magnetic co-doping and design of exchange interactions in topological insulators", "publisher": "Materials Cloud", "url": "https://doi.org/10.24435/materialscloud:b7-6k"}</script> <footer class="footer"> <div class="menu-wrapper"> <div class="container pt-50"> </div> </div> </footer> <script src="/static/dist/js/manifest.542f5ef81bf10bf1ea20.js"></script> <script src="/static/dist/js/1.06385fc1e953c0551c8c.js"></script> <script src="/static/dist/js/3.f7488407095c285dd870.js"></script> <script src="/static/dist/js/4.60556ac1230f88568980.js"></script> </body> </html>