Dataset
Materials_Project
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5.4 GB
Download Dataset Parquet Files
10.6 GB
Species content of dataset
Name :
Materials_Project
Extended ID :
ColabFit ID :
Files :
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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
6,125,462
Num. Atoms :
194,446,050
Downloads :
0
Calculated Property Types :
atomic_forces
cauchy_stress
electronic_band_gap
energy
Elements :
Ac (0.0%)
Ag (0.34%)
Al (1.01%)
Ar (0.0%)
As (0.49%)
Au (0.17%)
B (1.04%)
Ba (0.6%)
Be (0.12%)
Bi (0.43%)
Br (0.66%)
C (1.55%)
Ca (0.71%)
Cd (0.25%)
Ce (0.21%)
Cl (1.62%)
Co (1.27%)
Cr (0.61%)
Cs (0.35%)
Cu (0.71%)
Dy (0.15%)
Er (0.17%)
Eu (0.11%)
F (3.7%)
Fe (1.59%)
Ga (0.5%)
Gd (0.09%)
Ge (0.57%)
H (4.6%)
He (0.0%)
Hf (0.18%)
Hg (0.2%)
Ho (0.15%)
I (0.69%)
In (0.3%)
Ir (0.13%)
K (0.86%)
Kr (0.0%)
La (0.5%)
Li (2.78%)
Lu (0.11%)
Mg (1.69%)
Mn (1.51%)
Mo (0.61%)
N (1.92%)
Na (2.09%)
Nb (0.49%)
Nd (0.24%)
Ne (0.0%)
Ni (0.82%)
Np (0.02%)
O (41.95%)
Os (0.06%)
P (3.2%)
Pa (0.01%)
Pb (0.28%)
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 (3.18%)
Sb (0.55%)
Sc (0.19%)
Se (1.22%)
Si (2.29%)
Sm (0.18%)
Sn (0.49%)
Sr (0.57%)
Ta (0.34%)
Tb (0.15%)
Tc (0.03%)
Te (0.65%)
Th (0.06%)
Ti (0.65%)
Tl (0.25%)
Tm (0.11%)
U (0.19%)
V (1.15%)
W (0.36%)
Xe (0.02%)
Y (0.32%)
Yb (0.17%)
Zn (0.67%)
Zr (0.29%)
Methods :
DFT-R2SCAN
DFT-PBEsol
DFT-SCAN
DFT-GGA+U
DFT-GGA
Software :
VASP
Publication Link :
Data Source Link :
Configuration Sets by Name :
Configuration Sets by ID :
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
Calculated Property Types:
atomic_forces
cauchy_stress
electronic_band_gap
energy
Elements:
Ac (0.0%)
Ag (0.34%)
Al (1.01%)
Ar (0.0%)
As (0.49%)
Au (0.17%)
B (1.04%)
Ba (0.6%)
Be (0.12%)
Bi (0.43%)
Br (0.66%)
C (1.55%)
Ca (0.71%)
Cd (0.25%)
Ce (0.21%)
Cl (1.62%)
Co (1.27%)
Cr (0.61%)
Cs (0.35%)
Cu (0.71%)
Dy (0.15%)
Er (0.17%)
Eu (0.11%)
F (3.7%)
Fe (1.59%)
Ga (0.5%)
Gd (0.09%)
Ge (0.57%)
H (4.6%)
He (0.0%)
Hf (0.18%)
Hg (0.2%)
Ho (0.15%)
I (0.69%)
In (0.3%)
Ir (0.13%)
K (0.86%)
Kr (0.0%)
La (0.5%)
Li (2.78%)
Lu (0.11%)
Mg (1.69%)
Mn (1.51%)
Mo (0.61%)
N (1.92%)
Na (2.09%)
Nb (0.49%)
Nd (0.24%)
Ne (0.0%)
Ni (0.82%)
Np (0.02%)
O (41.95%)
Os (0.06%)
P (3.2%)
Pa (0.01%)
Pb (0.28%)
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 (3.18%)
Sb (0.55%)
Sc (0.19%)
Se (1.22%)
Si (2.29%)
Sm (0.18%)
Sn (0.49%)
Sr (0.57%)
Ta (0.34%)
Tb (0.15%)
Tc (0.03%)
Te (0.65%)
Th (0.06%)
Ti (0.65%)
Tl (0.25%)
Tm (0.11%)
U (0.19%)
V (1.15%)
W (0.36%)
Xe (0.02%)
Y (0.32%)
Yb (0.17%)
Zn (0.67%)
Zr (0.29%)
Methods:
DFT-R2SCAN
DFT-PBEsol
DFT-SCAN
DFT-GGA+U
DFT-GGA
Software:
VASP
Number of Configurations: 6,125,462
Number of Atoms: 194,446,050
Publication Link: https://doi.org/10.1063/1.4812323
Data Source Link: https://materialsproject.org
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