Published March 14, 2021
| Version ACO, D3.1, version 1
Dataset
Open
Atomic coordinates of the periodic crystalline ice grain model
Creators
- 1. Departament de Química, Universitat Autonoma de Barcelona, E-08193 Bellaterra, Catalonia, Spain
- 2. Dipartimento di Chimica, Università degli Studi di Torino, via P. Giuria 7, I-10125, Torino, Italy;
- 3. Univ. Grenoble Alpes, CNRS, IPAG, F-38000 Grenoble, France
- 4. Dipartimento di Chimica, Università degli Studi di Torino, via P. Giuria 7, I-10125, Torino, Italy
Contributors
Data curator:
- 1. Dipartimento di Chimica, Università degli Studi di Torino, via P. Giuria 7, I-10125, Torino, Italy
Description
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.
Notes
This is part of the ACO WP3 deliverable D3.1: Model WP3-1 (crystalline water surface)
Files
Files
(8.7 kB)
| Name | Size | Download all |
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md5:f8ed4ce3d0dd9ad53f32a79365e763a0
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3.2 kB | Download |
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md5:9e88729eab49e079035aca94236b2403
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5.5 kB | Download |
Additional details
Related works
- References
- Journal article: 10.3847/1538-4357/abb953 (DOI)
References
- Ferrero, S.; Zamirri, L., Ceccarelli, C.; Witzel, A.; Rimola, A.; Ugliengo, P. ApJ, (2020) 904:11