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Contents:
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ice-water-dataset.html: an interactive structure-property explorer of the ice and liquid water structures, which is an html file that can run in any standard web browser.
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./cp2k/: revPBE0-D3 DFT input files of ice/liquid using CP2K
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./vasp/: revPBE0-D3 DFT input files of ice using VASP
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./hse3c/: HSE-3c DFT input files of ice using CRYSTAL17
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./ice-54/: xyz files for the 54 ice phases considered in the paper
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./liquid-1000/: 1,000 classical liquid water configurations considered in the paper
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./notebooks/: Juypyter notebook for making Fig.1 of the manuscript
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./volume-energy-results/: list of results for the equilibrium volume and energy of all ice phases at 0 pressure.