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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