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Inorganic Janus nanotubes database

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DataCite Commons2021-03-26 更新2025-04-10 收录
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https://data.dtu.dk/articles/dataset/Inorganic_Janus_nanotubes_database/13153355/1
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资源简介:
This dataset is part of the supporting data for the manuscript "Structural and chemical mechanisms governing stability of inorganic Janus nanotubes" (10.1038/s41524-021-00505-9).<br>There are two databases containing:<br>(1) `janus_nanotubes.db´<br>The relaxed structure of all nanotubes. A specific tube can be found by searching for the keywords: material, prototype, kind (armchair/zigzag), n (number unit cell repetitions)<br>(2) `twod_sheets.db`<br>The relaxed structures of all presented 2D sheets. The database also contains the alternating-row prototype structures from the section "Strain energy descriptors". <br><br>Be aware that the prototype convention translates as follows:prototype_convert = { 'MoS2': 'H',<br> 'CdI2': 'T',<br> 'MoSSe': 'H',<br> 'BiTeI': 'T'}<br>The README.md contains code examples in order to(1) visualize a MoSTe - (8, 8) nanotube in the H-phase<br>(2) visualize a MoSTe 2D Sheet in the T-phase<br>
提供机构:
Technical University of Denmark
创建时间:
2021-03-10
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