Technical University of Denmark
3 files

Inorganic Janus nanotubes database

posted on 2021-03-26, 08:16 authored by Felix Tim Bölle, Ivano Eligio CastelliIvano Eligio Castelli, August Edwards Guldberg Mikkelsen
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 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