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Name HEA25_high_entropy_transition-metal_alloys
Extended ID HEA25_high_entropy_transition-metal_alloys_LopanitsynaFrauxSpringerDeCeriotti__DS_hvx1spm3gmia_0
Description Dataset from "Modeling high-entropy transition-metal alloys with alchemical compression". Includes 25,000 structures utilized for fitting the aforementioned potential, with a focus on 25 d-block transition metals, excluding Tc, Cd, Re, Os and Hg. Each configuration includes a "class" field, indicating the crystal class of the structure. The class represents the following: 1: perfect crystals; 3-8 elements per structure, 2: shuffled positions (standard deviation 0.2\AA ); 3-8 elements per structure, 3: shuffled positions (standard deviation 0.5\AA ); 3-8 elements per structure, 4: shuffled positions (standard deviation 0.2\AA ); 3-25 elements per structure. Configuration sets include divisions into fcc and bcc crystals, further split by class as described above.
Authors Nataliya Lopanitsyna
Guillaume Fraux
Maximilian A. Springer
Sandip De
Michele Ceriotti
DOI 10.60732/7766f043

Cite as: Lopanitsyna, N., Fraux, G., Springer, M. A., De, S., and Ceriotti, M. "HEA25 high entropy transition-metal alloys." ColabFit, 2024.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements Au (4.01%)
Fe (3.98%)
Ir (4.06%)
Mo (4.0%)
Sc (3.84%)
V (4.01%)
Y (3.97%)
Lu (3.77%)
Nb (4.01%)
Ru (4.05%)
Ti (3.92%)
Zn (4.0%)
Ag (4.11%)
Co (4.08%)
Cr (4.08%)
Hf (3.95%)
Ni (4.12%)
Ta (3.99%)
Pd (4.06%)
Rh (4.04%)
W (3.92%)
Pt (3.98%)
Cu (4.02%)
Zr (3.96%)
Mn (4.05%)
Number of Data Objects 25,627
Number of Configurations 25,627
Number of Atoms 1,063,680
Configuration Sets by Name HEA25_high_entropy_transition-metal_alloys_fcc_crystal_class_3 — fcc crystal, class 3 configurations from HEA25_high_entropy_transition-metal_alloys
HEA25_high_entropy_transition-metal_alloys_fcc_crystal_class_4 — fcc crystal, class 4 configurations from HEA25_high_entropy_transition-metal_alloys
HEA25_high_entropy_transition-metal_alloys_bcc_crystal_class_1 — bcc crystal, class 1 configurations from HEA25_high_entropy_transition-metal_alloys
HEA25_high_entropy_transition-metal_alloys_bcc_crystal_class_2 — bcc crystal, class 2 configurations from HEA25_high_entropy_transition-metal_alloys
HEA25_high_entropy_transition-metal_alloys_bcc_crystal_class_3 — bcc crystal, class 3 configurations from HEA25_high_entropy_transition-metal_alloys
HEA25_high_entropy_transition-metal_alloys_bcc_crystal_class_4 — bcc crystal, class 4 configurations from HEA25_high_entropy_transition-metal_alloys
Configuration Sets by ID CS_fntc5qo6ltn0_0
Data Objects Too many to display
ColabFit ID DS_hvx1spm3gmia_0
Files colabfitspec.json

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