Atomic coordinates of the periodic amorphous ice grain model

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.

{"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 (amorphous water surface)

Related Organizations

Autonomous University of Barcelona
Spain
French National Centre for Scientific Research
France
Grenoble Alpes University
France
University of Turin
Italy

Keywords

HF-3c, Amorphous ice, CRYSTAL17, DFT

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