Structure of Pre-Nucleation Structures (PNCs) of Pure Calcium Carbonate and with guest ions (Mg, Al, Si)

This dataset contains .json files of the analysis of PNCs structures (Calcium Carbonates with guest ionslike Mg, Al or Si) obtained with an evolutionnary algorithm. There is one file per composition studied. The .json files are compatible with the software Chemiscope [1] in order to vizualise and explore interactively the PNCs and their structural descriptors. The vizualisation is set in such way that the darker and bigger the point, the lower the recsaled enthalpy. The structures are ordered from the lowest rescaled enthalpy to the highest, in other words structure 0 has a rescaled enthalpy of 0 eV/atom and the final structure will have a rescaled enthalpy close but smaller than 0.14 eV/atom, the cutoff we applied to study the structures.Some figures are also part of the repository, to illustrate some paragraph. A python script is include too, reverse_chemiscope.py, in order to extract the structures from the .json files. There is also a technical explanation of the workflow we built.