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 |