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ZENODO
Dataset . 2021
License: CC BY
Data sources: Datacite
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ZENODO
Dataset . 2021
License: CC BY
Data sources: ZENODO
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ZENODO
Dataset . 2021
License: CC BY
Data sources: Datacite
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https://doi.org/10.5281/zenodo...
Dataset . 2021
License: CC BY
Data sources: Sygma
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Claim

Atomic coordinates of the periodic crystalline ice grain model

Research datakeyboard_double_arrow_right Dataset 14 Mar 2021 English Publisher:ZenodoFunded by:EC | ACO
Authors: Ferrero, Stefano; Zamirri, Lorenzo; Ceccarelli, Cecilia; Witzel, Arezu; Rimola, Albert; Ugliengo, Piero;

doi: 10.5281/zenodo.4603774 , 10.5281/zenodo.4603773

Atomic coordinates of the periodic crystalline ice grain model

Abstract

This dataset contains the atomic coordinates in the crystallographic interchange format (CIF) of the periodic model of a proton-ordered water icy grain surface as resulted from the geometry optimization at B3LYP-D3/A-VTZ * level with the CRYSTAL17 computer code. The crystallographic unit cell has the c-axis arbitrary defined to be 30 Å to simulate the void upper/lower the icy surface.

{"references": ["Ferrero, S.; Zamirri, L., Ceccarelli, C.; Witzel, A.; Rimola, A.; Ugliengo, P. ApJ, (2020) 904:11"]}

This is part of the ACO WP3 deliverable D3.1: Model WP3-1 (crystalline water surface)

Related Organizations
Keywords

CRYSTAL17, B3LYP-D3, Crystalline ice

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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
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influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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impulse
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