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. Author manuscript; available in PMC: 2024 Nov 19.
Published in final edited form as: NPJ Comput Mater. 2020;6(1):10.1038/s41524-020-0337-2. doi: 10.1038/s41524-020-0337-2

Table. 5.

Some examples of materials with high crystallographic average dielectric constant (εavg). Complete data is available in the supplementary information.

Materials Dimensionality JID Spg ε avg
ZnAgF3 3D JVASP-7792 221 92.3
CaZrN2 3D JVASP-79475 166 87.4
Ta2ZnO6 3D JVASP-9231 44 74.9
KCaCl3 3D JVASP-36962 1 68.4
NbBi3O7 3D JVASP-13286 1 62.8
PbO 2D JVASP-29376 57 85.4
Bi2TeSe2 2D JVASP-13955 166 80.7
WSeS 2D JVASP-28903 164 76.5
CuSe2Cl 2D JVASP-5827 14 61.8
TiNCl 2D JVASP-3894 59 60.0
Sb2S3 1D JVASP-4285 62 70.0
SbSI 1D JVASP-5197 59 58.8
Mn(SbS2)2 1D JVASP-32156 12 57.0
SbSBr 1D JVASP-5191 62 56.3
SbSeI 1D JVASP-5194 62 49.0
Ta(TeBr3)2 0D JVASP-5662 2 15.1
Pd(SeBr3)2 0D JVASP-4080 2 12.1