Published November 20, 2020
| Version ACO, D3.1, version 1
Dataset
Open
Atomic coordinates of the periodic amorphous 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 an amorphous water icy grain surface as resulted from the geometry optimization at HF-3c level with the CRYSTAL17 computer code. The crystallographic unit cell has the c-axis arbitrary defined to be 60 Å to simulate the void upper/lower the icy surface.
Notes
This is part of the ACO WP3 deliverable D3.1: Model WP3-1 (amorphous water surface)
Files
Files
(13.1 kB)
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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