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Examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hcp (hexagonal close packed) structures
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Liquid electrolyte informatics using an exhaustive search with linear regression
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Type of work
Dataset
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112
Collection
Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method
103
CPDDB
2
Keyword
Phonon
103
CALPHAD
2
Computational thermodynamics
2
First-principles calculation
2
Phase diagram
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English
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Japanese
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NIMS
103
National Institute for Materials Science
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Royal Society of Chemistry
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Dataset
112
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open
112
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Creative Commons BY Attribution 4.0 International
107
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Creative Commons BY-NC Attribution-NonCommercial 4.0 International
1
MIT License
1
Computational methods
density functional theory or electronic structure
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CALPHAD
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statistical mechanics
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Data origin
simulations
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112
Properties addressed
thermodynamic -- phase diagram
2
electrical -- dielectric constant and spectra
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optical
1
Characterization methods
other
1
Material/Specimen
Formamidinium–lead–chloride–dimethyl sulfoxide
1
organic solvents
1
Material type
Hybrid halide
1
Date created
2020
1
2021
1
Date updated
2021
1
Date
2020
1
Author
Atsushi Togo
103
ABE, Taichi
2
GOTO, Yumi
2
HASHIMOTO, Kiyoshi
2
HIROSE, Kiyomi
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https://creativecommons.org/licenses/by/4.0/
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http://opensource.org/licenses/MIT
1
Funder
Japan Society for the Promotion of Science (JSPS)
1
RIKEN
1
Software
VASP
103
phono3py
103
phonopy
103
spglib
103
CASTEP
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Journal
Physical Chemistry Chemical Physics
2
CrystEngComm
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e-Journal of Surface Science and Nanotechnology
1