Hello everyone,
I have called several oxides **O3 (ABO3) using query method within MPRester in pymatgen by using APIKey.
mpr = MPRester(Sparks_API)
mpr.query(’**O3’,[‘pretty_formula’])
Now I have a list of oxides. Lets call few of them are [‘CaFeO3’], [‘BaSiO3’], [‘BaGeO3’] …
Now my task is to call the properties of individual atom of oxides. For example
- ** CaFeO3 || Ca(OS) || Ca (EA) || Fe(OS) || Fe(EA)**
where OS(oxidation_state) and EA (Electron_affinity). There are various other properties to be called later like HOMO+, LUMO+, Ionization enenrgy.
I have gone through several methods but unable to found any relevant method. Any help will be highly appreciable.
Generally the Matminer library does this kind of thing, but it’s been a while since I used matminer so I don’t remember the exact method.
Thanks Steven_Hartman,
Please share some tutorial in text/or video, if any.
matminer_examples/formation_e.ipynb at 6ca08460907e30bf4d109df74d3582e96703e9b7 · hackingmaterials/matminer_examples · GitHub There are some examples on github, such as this one, which show how to use matminer featurizers to obtain element properties.
The attached image is part of my future database. My question was for this kind of database for ABO3, A2BB’O3 etc.
A_OS is for oxidation of A atom, A_HOMO is for HOMO of atom A (Highest occupied molecular orbitals etc.)
If you suggest, it will be highly appreciable.
