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**Material classification on the basis of Springer Materials db**
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Material classification on the basis of Springer Materials database is given by the quantitity material_classification in the `preprocessingmaterial3d.py`. It classifies the material within material class and the compound class using comparison of four quantities from the Springer Materials database: normalized formula, Wyckoff positions, Pearsons symbol and the space group number.
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By running the `classify4me.py` code with the formula as an argument we obtain the grouped materials with respect to space group number with the **classification name** of the current material according to Springer Materials the and the **name of a class of the current compound**, as defined in by Springer Materials. This is a property of the chemical formula of the compound. We get also relevant id's, url and references.
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The normalized version of the code is called `classify4me_normalizer.py`.
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All related metainfo are added in public.nomadmetainfo.json
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Possible materials classifications:
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> _"Pauli paramagnet"
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> "Van Vleck paramagnet"
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> "antiferroelectric AFE"
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> "antiferromagnet AFM"
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> "birefringent"
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> "charge-density wave state CDW"
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> "diamagnetic"
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> "ferrielectric FiE"
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> "ferrimagnet FiM"
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> "ferroelastic FEL"
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> "ferroelectric FE"
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> "ferromagnet FM"
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> "hard magnet"
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> "heavy fermion compound"
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> "helimagnet"
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> "high-Tc superconductor"
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> "intercalation compound"
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> "intermediate valence"
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> "ionic conductor"
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> "metal"
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> "mictomagnet"
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> "nonmetal"
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> "optically isotropic"
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> "piezoelectric"
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> "polaron conductor"
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> "pyroelectric"
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> "semiconductor"
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> "semimetal"
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> "spin glass"
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> "spin-density wave state SDW"
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> "superconductor"
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> "superionic conductor"
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> "–"_
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Possible compound class names:
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> _"NTO"
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> "acetylenedicarboxylate"
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> "amide"
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> "amide-D"
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> "amidoborane"
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> "amidophosphate"
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> "amidosulfate"
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> "amidothiophosphate"
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> "aminotetrazolate"
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> "aminothiadiazolethiolate"
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> "arsenate"
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> "arsenide"
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> "arsenite"
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> "azide"
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> "azobistetrazolate"
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> "biguanide"
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> "bis(dithiole-dithiolato-yl)disulfide"
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> "bis(fluorosulfuryl) imide"
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> "bisoxidotetrazolate"
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> "bistetrazolate"
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> "biuret monothiophosphate"
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> "biuret phosphate"
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> "biuret thiophosphate"
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> "borane"
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> "borane-D"
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> "borate"
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> "boride"
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> "borocarbide"
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> "borohydride"
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> "borohydride-D"
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> "boronitride"
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> "bromanilate"
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> "bromide"
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> "carbamate"
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> "carbide"
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> "carbonate"
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> "carbonyl"
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> "carbonyldiphosphonate"
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> "carboxylate"
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> "chemical element"
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> "chloranilate"
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> "chlorate"
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> "chloride"
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> "chlorite"
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> "chlorodifluoroacetate"
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> "chlorosulfate"
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> "chromate"
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> "croconate"
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> "croconate violet"
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> "cyamelurate"
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> "cyanamide"
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> "cyanamidonitrate"
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> "cyananilate"
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> "cyanate"
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> "cyanide"
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> "cyanoureate"
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> "deuteride"
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> "diamidophosphate"
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> "diamidothiophosphate"
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> "diaminotriazole"
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> "diarsenate"
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> "diazenide"
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> "dibromoiodide"
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> "dichloroiodide"
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> "dichlorophosphate"
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> "dichromate"
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> "dicyanamide"
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> "dicyanotriazolate"
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> "difluorodiphosphate"
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> "difluorodithiazetinide tetraoxide"
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> "difluoronitrate"
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> "difluorophosphate"
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> "digermanate"
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> "dihydrogenphosphide"
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> "dihydroxymalonate"
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> "diiodobromide"
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> "dinitramide"
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> "dinitroguanidine"
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> "dinitrososulfite"_
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More info on normalization of the code for SpringerMaterials classification (`classify4me_normalizer.py`):
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https://gitlab.mpcdf.mpg.de/nomad-lab/normalizer-springer/wikis/home |
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