Extend Ion Schema

[hampusnasstrom]

• [ ] Create PerovskiteIon(PureSubstance) entity with properties from Jesper's schema
  • [ ] With three inheriting sections PerovskiteIonA, PerovskiteIonB, and PerovskiteIonC
• [ ] Create PerovskiteComposition(CompositeSystem) entity that contains references to the Ion entities
  • [ ] Also includes impurities = subsection(section_def=Component)
• [ ] Create a parser to create Ion entities from excel file (most importantly import once from existing excel file)
• [ ] Create a python function for querying and exporting a PerovskiteCompositon as a json with the ion references resolved in place and the nomad specific information removed
• [ ] Create an example jupyter notebook that queries PerovskiteComposition and Ion entities and uses the function above to export them

Later:

• [ ] Replace/extend the PerovskiteSolarCell.perovskite subsection with PerovskiteComposition

[hampusnasstrom]

Original schema from @Jesperkemist

definitions:
  name: 'Perovskite composition'
  sections:
    perovskite_composition:
      quantities:
        # To be generated in the back end
        short_form:
          type: str

        long_form:
          type: str

        # Parameters to be given by the user
        composition_estimate:
          type:
            type_kind: Enum
            type_data:
              - 'Estimated from precursor solutions'
              - 'Literature value'
              - 'Estimated from XRD data'
              - 'Estimated from spectroscopic data'
              - 'Theoretical simulation'
              - 'Hypothetical compound'
              - 'Other'
          description: 
          m_annotations:
            eln:
              component: EnumEditQuantity 

        sample_type:
          type:
            type_kind: Enum
            type_data:
              - 'Polycrystalline film'
              - 'Single crystal'
              - 'Quantum dots'
              - 'Nano rods'
              - 'Colloidal solution'
              - 'Amorphous'
              - 'Other'
          description: 
          m_annotations:
            eln:
              component: EnumEditQuantity 

        dimensionality:
          type: 
            type_kind: Enum
            type_data:
              - '0D'
              - '1D'
              - '2D'
              - '2D/3D'
              - '3D'
              - 'Other'          
          description: The dimensionality of the perovskite, i.e. 3D, 2D, 1D (nanorods), quantum dots (0D), etc. 
          m_annotations:
            eln:
              component: EnumEditQuantity

        band_gap:
          type: float
          unit: eV
          shape: []
          description: Band gap of photoabsorber in eV. 
          m_annotations:
            eln:
              component: NumberEditQuantity 
              defaultDisplayUnit: eV              

      # Sub sections
      sub_sections:
        a_ions:
          section: '#/Ions'
          repeats: true

        b_ions:
          section: '#/Ions'
          repeats: true

        c_ions:
          section: '#/Ions'
          repeats: true                

        secondary_phases_impurities_and_dopants:
          section: '#/Materials_in_layer'
          repeats: true
    Ions:
      quantities:
        abbreviation:
          type: str
          shape: []
          description: The standard abbreviation of the ion. If the abbreviation is in the archive, additional data is complemented automatically
          m_annotations:
            eln:  
              component: StringEditQuantity

        coefficient:
          type: float
          shape: []
          description: The stoichiometric coefficient
          m_annotations:
            eln:
              component: NumberEditQuantity 

        # Here we could have one boolean filed asking if teh remainder of the ion data should be read for online source

        # Here we could give a text field asking for teh source of the ion data, but  with a predetermined default answer 

        common_name:
          type: str
          shape: []
          description: The common trade name of the ion
          m_annotations:
            eln:  
              component: StringEditQuantity

        molecular_formula:
          type: str
          shape: []
          description: The molecular formula
          m_annotations:
            eln:  
              component: StringEditQuantity

        smile:
          type: str
          shape: []
          description: The canonical SMILE string
          m_annotations:
            eln:  
              component: StringEditQuantity

        iupac_name:
          type: str
          shape: []
          description: The standard IUPAC name
          m_annotations:
            eln:  
              component: StringEditQuantity              

        cas_number:
          type: str
          shape: []
          description: The CAS number if available
          m_annotations:
            eln:  
              component: StringEditQuantity 

        source_compound_smile:
          type: str
          shape: []
          description: The canonical SMILE string
          m_annotations:
            eln:  
              component: StringEditQuantity

        source_compound_iupac_name:
          type: str
          shape: []
          description: The standard IUPAC name
          m_annotations:
            eln:  
              component: StringEditQuantity              

        source_compound_cas_number:
          type: str
          shape: []
          description: The CAS number if available
          m_annotations:
            eln:  
              component: StringEditQuantity