Raw Data for the publication of 'Machine-Learning of Piezoelectric Coefficients for Wurtzite Crystals'

The dataset used for the ML model described in Machine-Learning of Piezoelectric Coefficients for Wurtzite Crystals. 

Composition

ICSD

Structure

density (gm/cc)

a (lattice Parameter a in Angstrom)

b (lattice Parameter b in Angstrom)

c (lattice Parameter c in Angstrom)

z11* (Born Effective charge averaged over all atoms, component 1,1)

z22 * (Born Effective charge averaged over al atoms, component 2,2)

z33 * (Born Effective charge averaged over al atoms, component 3,3)

E11 Dielectric tensor component 11

E22 Dielectric tensor component 11

E33 Dielectric tensor component 11

e15 Piezoelectric stress coefficient tensor component 15 in C/m2 

e31 Piezoelectric stress coefficient tensor component 31 in C/m2

e33 Piezoelectric stress coefficient tensor component 33 in C/m2

max-rad in Angstrom

min-rad in Angstrom

Eneg-max

Eneg-min

Eneg-diff

pol-max 

pol-min

pol-diff 

C11 Elastic Modulus tensor Cij component 11 in GPa

C12 Elastic Modulus tensor Cij component 12 in GPa

C13 Elastic Modulus tensor Cij component 13 in GPa

C33 Elastic Modulus tensor Cij component 33 in GPa

C44 Elastic Modulus tensor Cij component 44 in GPa