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 |
| 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. |
| Calculated Property Types |
atomic_forces 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 (65.32%) Si (31.16%) |
| Number of Configurations | 12,930 |
| Number of Atoms | 1,841,742 |
| Links |
https://doi.org/10.1038/s41597-022-01160-5 https://doi.org/10.24435/materialscloud:cv-zd |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_9in0wrvt6qg2_0 |
| Files | colabfitspec.json |
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