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
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.
Calculated Property Types atomic_forces
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%)
Number of Configurations 21,882
Number of Atoms 218,820
Links https://qmml.org/datasets.html
https://doi.org/10.1103/PhysRevLett.117.135502
Configuration Sets by Name ElpasoliteIIItoVI — Data obtained from ElpasoliteIItoVI.pkl
TrainingSet — Data obtained from TrainingSet.pkl
Configuration Sets by ID CS_e0vtqqyv4dwo_0
CS_n1nfj0p24mr9_0
Calculated Properties
ColabFit ID DS_0ady7a8a8n6p_0
Files colabfitspec.json

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