Table 1 Results obtained by applying our workflow to the Materials Project database.

From: An automatically curated first-principles database of ferroelectrics

Symmetry

Structures

67,000

Polar structures

15,000

Distinct polar formula

10,000

Nonpolar-polar structure pairs

17,000

Structure pairs with distinct chemical formulae

1,600

Pairs with continuous transformation

413

DFT

Pairs with metallic endpoints

80

Pairs with metallic interpolations

59

Pairs with calculation errors

19

Pairs that completed successfully

255

Valid

High-quality ferroelectric candidates

200

Known ferroelectrics in high-quality candidates

74

New ferroelectrics in high-quality candidates

126

  1. The symbol indicates “in Materials Project database at time of search”. Boxes relate numbers by symmetry conditions (Symmetry), first-principles calculations (DFT), and validation processes (Valid.). “Nonpolar-polar structure pairs” satisfy simple group-subgroup relations while “pairs with continuous transformation” satisfy group-isotropy subgroup relations.