Dataset

Materials_Project


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Name Materials_Project
Extended ID Materials_Project__Jain-Ong-Hautier-Chen-Richards-Dacek-Cholia-Gunter-Skinner-Ceder-Persson__DS_pv1f3dlo5dsc_0
Description Configurations from the Materials Project database: an online resource with the goal of computing properties of all inorganic materials.
Authors Anubhav Jain
Shyue Ping Ong
Geoffroy Hautier
Wei Chen
William Davidson Richards
Stephen Dacek
Shreyas Cholia
Dan Gunter
David Skinner
Gerbrand Ceder
Kristin A. Persson
DOI 10.60732/4bf2e346
https://commons.datacite.org/doi.org/10.60732/4bf2e346
https://doi.datacite.org/dois/10.60732%2F4bf2e346
https://doi.org/10.60732/4bf2e346

Cite as: Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A. "Materials Project." ColabFit, 2023. https://doi.org/10.60732/4bf2e346.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
electronic_band_gap
energy
Elements Ac (0.0%)
Ag (0.34%)
Al (1.02%)
Ar (0.0%)
As (0.49%)
Au (0.17%)
B (1.04%)
Ba (0.6%)
Be (0.12%)
Bi (0.43%)
Br (0.65%)
C (1.54%)
Ca (0.71%)
Cd (0.25%)
Ce (0.2%)
Cl (1.6%)
Co (1.28%)
Cr (0.62%)
Cs (0.35%)
Cu (0.71%)
Dy (0.15%)
Er (0.17%)
Eu (0.11%)
F (3.7%)
Fe (1.6%)
Ga (0.49%)
Gd (0.09%)
Ge (0.57%)
H (4.56%)
He (0.0%)
Hf (0.18%)
Hg (0.2%)
Ho (0.15%)
I (0.68%)
In (0.29%)
Ir (0.12%)
K (0.85%)
Kr (0.0%)
La (0.5%)
Li (2.83%)
Lu (0.11%)
Mg (1.7%)
Mn (1.54%)
Mo (0.61%)
N (1.91%)
Na (2.07%)
Nb (0.49%)
Nd (0.24%)
Ne (0.0%)
Ni (0.83%)
Np (0.02%)
O (41.99%)
Os (0.06%)
P (3.2%)
Pa (0.01%)
Pb (0.27%)
Pd (0.21%)
Pm (0.01%)
Pr (0.2%)
Pt (0.17%)
Pu (0.03%)
Rb (0.43%)
Re (0.15%)
Rh (0.16%)
Ru (0.14%)
S (3.14%)
Sb (0.55%)
Sc (0.19%)
Se (1.21%)
Si (2.3%)
Sm (0.18%)
Sn (0.49%)
Sr (0.57%)
Ta (0.33%)
Tb (0.15%)
Tc (0.03%)
Te (0.65%)
Th (0.06%)
Ti (0.65%)
Tl (0.24%)
Tm (0.11%)
U (0.19%)
V (1.17%)
W (0.36%)
Xe (0.02%)
Y (0.32%)
Yb (0.17%)
Zn (0.67%)
Zr (0.29%)
Number of Configurations 6,342,530
Number of Atoms 200,016,161
Links https://materialsproject.org
https://doi.org/10.1063/1.4812323
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_pv1f3dlo5dsc_0
Files colabfitspec.json

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