With the input data provided in the form, the application normalizes the input, read in additional data for the perovskite ions, and generate a standardized JSON file according to the specifications described in the paper:
Link to paper
For each abbreviation found in the drop down list, additional information, i.e. molecular formula, SMILE-string, common name, IUPAC name, CAS number, as well as the SMILE , IUPAC name, and the CAS number for a neutral parent compound is read in from associated excel files.
If your perovskite contains ions not used before, or not featured in the drop-down menus, the application cannot fetch the additional data for those ions, unless that data is manually added to the associated excel files. If you would like to describe a perovskite with new ions, we encourage you to add that data so that you, and everyone else, can benefit from that information.
The associated excel files are stored in a public GitHub repository found at:
Link to github repository
If you would like to deposit your generated perovskite composition file in a public repository where it can be referred to and accessed programmatically, we recommend the following source:
Details to follow
A free text field for a categorical description to how the composition was estimated.
A string. Examples. “Estimated from precursor solutions”, “Literature value”, “Estimated from XRD data”, “Estimated from spectroscopic data”, “Theoretical simulation”, “Hypothetical compound”, etc.
A free text field for a categorical description of the type of sample the data describes.
A string. Examples: “Polycrystalline film”, “Single crystal”, “Quantum dots”, “Nano rods”, “Colloidal solution”, etc.
A free text field for a categorical description of the dimensionality of the perovskite.
A string. Examples: “0D”, “1D”, “2D”, “3D”, “2D/3D”.
“2D/3D” refers to a situation cases where a 2D phase is intermixed with a 3D phase but where an overall composition is given.
The band gap of the perovskite expressed in electron volt.
A floating point number. Example: 1.55
Free text fields for compounds added to the perovskite which is assumed to be in the perovskite film but not incorporated into the crystallographic structure.
Strings. Example. “RbI”, “KI”, “Cl-“
Free text fields for known impurities
Strings. Example. [“Fe2+”]
The standard abbreviation for the ions in the perovskite structure.
A string. Examples: “FA”, “Cs”, “PEA”, “Pb”, “Br”
As described in the paper, there is some arbitrariness in the abbreviations used. The abbreviations that are featured in the drop-down lists are all described in the paper.
The stoichiometric coefficient of the ion. The reason the coefficients are represented as strings and not as floating-point numbers is to allow for situations where the coefficients are not known.
A string. Example. “0.75”, “1-x”