Atomic coordinates of the periodic crystalline ice grain model



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.
Date made available14 Apr 2021

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