Inorganic Janus nanotubes database
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下载链接:
https://figshare.com/articles/dataset/Inorganic_Janus_nanotubes_database/13153355
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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).
There are two databases containing:
(1) `janus_nanotubes.db´
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)
(2) `twod_sheets.db`
The relaxed structures of all presented 2D sheets. The database also contains the alternating-row prototype structures from the section "Strain energy descriptors".
Be aware that the prototype convention translates as follows:prototype_convert = { 'MoS2': 'H',
'CdI2': 'T',
'MoSSe': 'H',
'BiTeI': 'T'}
The README.md contains code examples in order to(1) visualize a MoSTe - (8, 8) nanotube in the H-phase
(2) visualize a MoSTe 2D Sheet in the T-phase
创建时间:
2021-03-10



