Dataset

Zeo-1_SD_2022


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Name :
Zeo-1_SD_2022
Extended ID :
Zeo-1_SD_2022__Komissarov-Verstraelen__DS_9in0wrvt6qg2_0
ColabFit ID :
DS_9in0wrvt6qg2_0
Files :
colabfitspec.json
Description :
130,000 configurations of zeolite from the Database of Zeolite Structures. Calculations performed using Amsterdam Modeling Suite software.
Authors :
Leonid Komissarov, Toon Verstraelen
DOI :
10.60732/7eb1fefb https://commons.datacite.org/doi.org/10.60732/7eb1fefb https://doi.datacite.org/dois/10.60732%2F7eb1fefb https://doi.org/10.60732/7eb1fefb Cite as: Komissarov, L., and Verstraelen, T. "Zeo-1 SD 2022." ColabFit, 2023. https://doi.org/10.60732/7eb1fefb.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
12,929
Num. Atoms :
1,841,496
Downloads :
14
Calculated Property Types :
cauchy_stress energy
Elements :
Al (0.4%) Ba (0.01%) Be (0.02%) C (0.06%) Ca (0.07%) Cs (0.02%) F (0.01%) Ge (0.69%) H (1.97%) K (0.09%) Li (0.01%) N (0.06%) Na (0.12%) O (65.33%) Si (31.16%)
Methods :
DFT-revPBE+D3(BJ)
Software :
BAND
Publication Link :
https://doi.org/10.1038/s41597-022-01160-5
Data Source Link :
https://doi.org/10.24435/materialscloud:cv-zd
Configuration Sets by Name :
Configuration Sets by ID :
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