Dataset

Materials_Project


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Species content of dataset


Name :
Materials_Project
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
Description :
Configurations from the Materials Project database: an online resource with the goal of computing properties of all inorganic materials.
DOI :
https://doi.org/10.60732/4bf2e346 https://commons.datacite.org/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.
ColabFit ID :
DS_pv1f3dlo5dsc_0
Extended ID :
Materials_Project__Jain-Ong-Hautier-Chen-Richards-Dacek-Cholia-Gunter-Skinner-Ceder-Persson__DS_pv1f3dlo5dsc_0
Date Added :
2023-10-26
License :
CC-BY-4.0
Downloads :
126
Num. Configurations :
6,125,462
Num. Atoms :
194,446,050
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 :
https://doi.org/10.1063/1.4812323
Data Source Link :
https://materialsproject.org
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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