Dataset

ABC2D6-16_PRL_2018

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Name :

ABC2D6-16_PRL_2018

Extended ID :

ABC2D6-16_PRL_2018__Faber-Lindmaa-Lilienfeld-Armiento__DS_0ady7a8a8n6p_0

ColabFit ID :

DS_0ady7a8a8n6p_0

Files :

colabfitspec.json

Description :

Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).

Authors :

Felix Faber, Alexander Lindmaa, O. Anatole von Lilienfeld, Rickard Armiento

DOI :

10.60732/f87a64e4 https://commons.datacite.org/doi.org/10.60732/f87a64e4 https://doi.datacite.org/dois/10.60732%2Ff87a64e4 https://doi.org/10.60732/f87a64e4 Cite as: Faber, F., Lindmaa, A., Lilienfeld, O. A., and Armiento, R. "ABC2D6-16 PRL 2018." ColabFit, 2023. https://doi.org/10.60732/f87a64e4.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

21,881

Num. Atoms :

218,810

Downloads :

Calculated Property Types :

cauchy_stress formation_energy

Elements :

Al (5.49%) Ar (1.31%) As (5.68%) B (1.14%) Ba (0.92%) Be (1.3%) Bi (1.06%) Br (1.49%) C (5.53%) Ca (1.21%) Cl (1.4%) Cs (1.12%) F (1.4%) Ga (5.52%) Ge (5.65%) H (1.26%) He (1.17%) I (1.09%) In (1.28%) K (1.14%) Kr (1.25%) Li (1.37%) Mg (1.32%) N (5.54%) Na (1.11%) Ne (0.93%) O (5.82%) P (5.78%) Pb (1.17%) Rb (1.13%) S (5.65%) Sb (5.56%) Se (1.41%) Si (5.61%) Sn (5.57%) Sr (1.06%) Te (1.27%) Tl (1.23%) Xe (1.05%)

Methods :

DFT-PBE

Software :

VASP 5.2.2

Publication Link :

https://doi.org/10.1103/PhysRevLett.117.135502

Data Source Link :

https://qmml.org/datasets.html

Configuration Sets by Name :

Configuration Sets by ID :

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