Composition with sublattices stringlengths 13 39 | Composition stringlengths 7 33 | O pband (GGA+U)_[eV] float64 -6.33 -0.58 | O pband (GGA)_[eV] float64 -6.33 -0.82 |
|---|---|---|---|
[Ba2Ca6][Mo8][O24] | Ba2Ca6Mo8O24 | -2.926 | -4.464 |
[Ba2Ca6][V8][O24] | Ba2Ca6V8O24 | -2.377 | -3.549 |
[Ba2Ca6][Zr8][O24] | Ba2Ca6Zr8O24 | -1.077 | -1.077 |
[Ba4Ca4][Mo8][O24] | Ba4Ca4Mo8O24 | -2.782 | -4.392 |
[Ba4Ca4][Zr8][O24] | Ba4Ca4Zr8O24 | -1.045 | -1.045 |
[Sr2Ca6][Nb8][O24] | Sr2Ca6Nb8O24 | -4.684 | -4.684 |
[Sr2Ca6][Ta8][O24] | Sr2Ca6Ta8O24 | -5.487 | -5.487 |
[Sr2Ca6][V8][O24] | Sr2Ca6V8O24 | -2.613 | -3.615 |
[Sr2Ca6][Zr8][O24] | Sr2Ca6Zr8O24 | -0.952 | -0.952 |
[Sr4Ca4][Ta8][O24] | Sr4Ca4Ta8O24 | -5.403 | -5.403 |
[Sr4Ca4][V8][O24] | Sr4Ca4V8O24 | -2.523 | -3.571 |
[Ba2Gd6][Mo8][O24] | Ba2Gd6Mo8O24 | -3.454 | -4.622 |
[Ba2Gd6][V8][O24] | Ba2Gd6V8O24 | -3.543 | -4.149 |
[Ba2Gd6][Zr8][O24] | Ba2Gd6Zr8O24 | -5.489 | -5.489 |
[Ba4Gd4][Mo8][O24] | Ba4Gd4Mo8O24 | -2.97 | -4.209 |
[Ba4Gd4][V8][O24] | Ba4Gd4V8O24 | -2.86 | -3.713 |
[Ba4Gd4][Zr8][O24] | Ba4Gd4Zr8O24 | -5.301 | -5.301 |
[Ca2Gd6][V8][O24] | Ca2Gd6V8O24 | -3.215 | -4.187 |
[Ca4Gd4][V8][O24] | Ca4Gd4V8O24 | -2.927 | -3.86 |
[Sr2Gd6][V8][O24] | Sr2Gd6V8O24 | -3.19 | -4.153 |
[Sr2Gd6][Zr8][O24] | Sr2Gd6Zr8O24 | -5.55 | -5.55 |
[Sr4Gd4][Mo8][O24] | Sr4Gd4Mo8O24 | -2.904 | -4.285 |
[Sr4Gd4][Ta8][O24] | Sr4Gd4Ta8O24 | -5.911 | -5.911 |
[Sr4Gd4][V8][O24] | Sr4Gd4V8O24 | -2.954 | -3.846 |
[Sr4Gd4][Zr8][O24] | Sr4Gd4Zr8O24 | -5.4 | -5.4 |
[Ba8][Mo8][O24] | Ba8Mo8O24 | -3.177 | -4.097 |
[Ba8][Nb8][O24] | Ba8Nb8O24 | -4.29 | -4.29 |
[Ba8][Ta8][O24] | Ba8Ta8O24 | -5.015 | -5.015 |
[Ba2La6][Nb8][O24] | Ba2La6Nb8O24 | -5.607 | -5.607 |
[Ba2La6][Ta8][O24] | Ba2La6Ta8O24 | -6.333 | -6.333 |
[Ba2La6][Zr8][O24] | Ba2La6Zr8O24 | -5.765 | -5.765 |
[Ba4La4][Nb8][O24] | Ba4La4Nb8O24 | -5.445 | -5.445 |
[Ba4La4][Ta8][O24] | Ba4La4Ta8O24 | -6.079 | -6.079 |
[Ca8][Mo8][O24] | Ca8Mo8O24 | -2.757 | -4.49 |
[Ca8][Nb8][O24] | Ca8Nb8O24 | -4.733 | -4.733 |
[Ca8][Zr8][O24] | Ca8Zr8O24 | -0.95 | -0.95 |
[Ca2La6][Mo8][O24] | Ca2La6Mo8O24 | -3.593 | -4.86 |
[Ca2La6][Nb8][O24] | Ca2La6Nb8O24 | -5.405 | -5.405 |
[Ca2La6][Ta8][O24] | Ca2La6Ta8O24 | -6.022 | -6.022 |
[Ca2La6][Zr8][O24] | Ca2La6Zr8O24 | -5.641 | -5.641 |
[Ca4La4][Mo8][O24] | Ca4La4Mo8O24 | -3.313 | -4.703 |
[Ca4La4][Nb8][O24] | Ca4La4Nb8O24 | -5.354 | -5.354 |
[Ca4La4][Ta8][O24] | Ca4La4Ta8O24 | -6.046 | -6.046 |
[Ca4La4][Zr8][O24] | Ca4La4Zr8O24 | -5.49 | -5.49 |
[Gd8][Nb8][O24] | Gd8Nb8O24 | -5.222 | -5.222 |
[Gd8][Ta8][O24] | Gd8Ta8O24 | -5.581 | -5.581 |
[Gd8][V8][O24] | Gd8V8O24 | -3.328 | -4.452 |
[Gd8][Zr8][O24] | Gd8Zr8O24 | -5.215 | -5.215 |
[La6Gd2][Mo8][O24] | La6Gd2Mo8O24 | -3.659 | -5.123 |
[La6Gd2][Ta8][O24] | La6Gd2Ta8O24 | -5.99 | -5.99 |
[La6Gd2][Zr8][O24] | La6Gd2Zr8O24 | -5.75 | -5.75 |
[La4Gd4][Mo8][O24] | La4Gd4Mo8O24 | -3.581 | -5.085 |
[La4Gd4][Ta8][O24] | La4Gd4Ta8O24 | -5.667 | -5.667 |
[Pr8][Nb8][O24] | Pr8Nb8O24 | -4.787 | -4.787 |
[Pr8][Ta8][O24] | Pr8Ta8O24 | -5.272 | -5.272 |
[Pr8][V8][O24] | Pr8V8O24 | -2.808 | -4.051 |
[Pr8][Zr8][O24] | Pr8Zr8O24 | -4.989 | -4.989 |
[La6Pr2][Mo8][O24] | La6Pr2Mo8O24 | -3.546 | -5.108 |
[La6Pr2][Nb8][O24] | La6Pr2Nb8O24 | -5.371 | -5.371 |
[La6Pr2][Zr8][O24] | La6Pr2Zr8O24 | -5.79 | -5.79 |
[La4Pr4][Nb8][O24] | La4Pr4Nb8O24 | -5.223 | -5.223 |
[La4Pr4][Ta8][O24] | La4Pr4Ta8O24 | -5.686 | -5.686 |
[La4Pr4][V8][O24] | La4Pr4V8O24 | -3.461 | -4.52 |
[La4Pr4][Zr8][O24] | La4Pr4Zr8O24 | -5.544 | -5.544 |
[Sr8][Mo8][O24] | Sr8Mo8O24 | -2.879 | -4.46 |
[Sr8][Nb8][O24] | Sr8Nb8O24 | -4.58 | -4.58 |
[Sr8][Ta8][O24] | Sr8Ta8O24 | -5.383 | -5.383 |
[Sr8][Zr8][O24] | Sr8Zr8O24 | -0.952 | -0.952 |
[Sr2La6][Nb8][O24] | Sr2La6Nb8O24 | -5.586 | -5.586 |
[Sr2La6][Zr8][O24] | Sr2La6Zr8O24 | -5.779 | -5.779 |
[Sr4La4][Mo8][O24] | Sr4La4Mo8O24 | -3.326 | -4.777 |
[Sr4La4][Ta8][O24] | Sr4La4Ta8O24 | -6.247 | -6.247 |
[Sr4La4][Zr8][O24] | Sr4La4Zr8O24 | -5.609 | -5.609 |
[Y8][Mo8][O24] | Y8Mo8O24 | -2.973 | -4.495 |
[Y8][Ta8][O24] | Y8Ta8O24 | -5.492 | -5.492 |
[Y8][Zr8][O24] | Y8Zr8O24 | -5.043 | -5.043 |
[La6Y2][Mo8][O24] | La6Y2Mo8O24 | -3.528 | -5.044 |
[La6Y2][Nb8][O24] | La6Y2Nb8O24 | -5.387 | -5.387 |
[La6Y2][Ta8][O24] | La6Y2Ta8O24 | -6.074 | -6.074 |
[La6Y2][V8][O24] | La6Y2V8O24 | -3.439 | -4.567 |
[La6Y2][Zr8][O24] | La6Y2Zr8O24 | -5.716 | -5.716 |
[La4Y4][Mo8][O24] | La4Y4Mo8O24 | -3.354 | -4.796 |
[La4Y4][Nb8][O24] | La4Y4Nb8O24 | -5.015 | -5.015 |
[La4Y4][Ta8][O24] | La4Y4Ta8O24 | -5.509 | -5.509 |
[La4Y4][V8][O24] | La4Y4V8O24 | -3.359 | -4.507 |
[La4Y4][Zr8][O24] | La4Y4Zr8O24 | -5.247 | -5.247 |
[Ba2Pr6][Mo8][O24] | Ba2Pr6Mo8O24 | -2.893 | -4.264 |
[Ba2Pr6][Ta8][O24] | Ba2Pr6Ta8O24 | -5.791 | -5.791 |
[Ba2Pr6][V8][O24] | Ba2Pr6V8O24 | -2.809 | -3.858 |
[Ba2Pr6][Zr8][O24] | Ba2Pr6Zr8O24 | -5.181 | -5.181 |
[Ba4Pr4][Mo8][O24] | Ba4Pr4Mo8O24 | -2.752 | -4.036 |
[Ba4Pr4][Ta8][O24] | Ba4Pr4Ta8O24 | -5.627 | -5.627 |
[Ba4Pr4][Zr8][O24] | Ba4Pr4Zr8O24 | -5.067 | -5.067 |
[Ca2Pr6][Mo8][O24] | Ca2Pr6Mo8O24 | -2.992 | -4.195 |
[Ca2Pr6][Nb8][O24] | Ca2Pr6Nb8O24 | -4.863 | -4.863 |
[Ca2Pr6][Ta8][O24] | Ca2Pr6Ta8O24 | -5.406 | -5.406 |
[Ca2Pr6][V8][O24] | Ca2Pr6V8O24 | -2.862 | -3.918 |
[Ca2Pr6][Zr8][O24] | Ca2Pr6Zr8O24 | -4.947 | -4.947 |
[Ca4Pr4][Mo8][O24] | Ca4Pr4Mo8O24 | -2.849 | -4.191 |
[Ca4Pr4][Nb8][O24] | Ca4Pr4Nb8O24 | -5.047 | -5.047 |
End of preview. Expand
in Data Studio
Discovery and engineering of low work function perovskite materials
Dataset containing DFT-calculated O p-band center energies for 2912 perovskite oxides
Dataset Information
- Source: Foundry-ML
- DOI: 10.18126/f3p0-2c5f
- Year: 2022
- Authors: Ma, Tianyu, Jacobs, Ryan, Booske, John, Morgan, Dane
- Data Type: tabular
Fields
| Field | Role | Description | Units |
|---|---|---|---|
| Composition with sublattices | input | Material composition with brackets denoting differ | |
| Composition | input | Material composition | |
| O pband (GGA+U)_[eV] | target | DFT-GGA+U calculated O p-band center, referenced t | eV |
| O pband (GGA)_[eV] | target | DFT-GGA calculated O p-band center, referenced to | eV |
Splits
- train: train
Usage
With Foundry-ML (recommended for materials science workflows)
from foundry import Foundry
f = Foundry()
dataset = f.get_dataset("10.18126/f3p0-2c5f")
X, y = dataset.get_as_dict()['train']
With HuggingFace Datasets
from datasets import load_dataset
dataset = load_dataset("perovskite_opbandcenter_v1.1")
Citation
@misc{https://doi.org/10.18126/f3p0-2c5f
doi = {10.18126/f3p0-2c5f}
url = {https://doi.org/10.18126/f3p0-2c5f}
author = {Ma, Tianyu and Jacobs, Ryan and Booske, John and Morgan, Dane}
title = {Discovery and engineering of low work function perovskite materials}
keywords = {machine learning, foundry}
publisher = {Materials Data Facility}
year = {root=2022}}
License
CC-BY 4.0
This dataset was exported from Foundry-ML, a platform for materials science datasets.
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