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Phono3py input data to calculate lattice thermal conductvities for rocksalt-CaTe
Phono3py input data to calculate lattice thermal conductvities for rocksalt-LiF
Phono3py input data to calculate lattice thermal conductvities for rocksalt-NaBr
Phono3py input data to calculate lattice thermal conductvities for zincblende-SiC
Phono3py input data to calculate lattice thermal conductvities for rocksalt-NaCl
Phono3py input data to calculate lattice thermal conductvities for rocksalt-BaS
Phono3py input data to calculate lattice thermal conductvities for zincblende-GaP
Phono3py input data to calculate lattice thermal conductvities for wurtzite-InN
Phono3py input data to calculate lattice thermal conductvities for zincblende-ZnSe
Phono3py input data to calculate lattice thermal conductvities for zincblende-AlP
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Type of work
Dataset
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
2
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Language
English
5
Japanese
2
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NIMS
103
National Institute for Materials Science
3
Royal Society of Chemistry
3
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Dataset
112
Software or Program Code
2
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open
112
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
107
In Copyright
3
Creative Commons BY-NC Attribution-NonCommercial 4.0 International
1
MIT License
1
Computational methods
density functional theory or electronic structure
3
CALPHAD
2
statistical mechanics
1
Data origin
simulations
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112
Properties addressed
thermodynamic -- phase diagram
2
electrical -- dielectric constant and spectra
1
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
2
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License
https://creativecommons.org/licenses/by/4.0/
2
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
1
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Journal
Physical Chemistry Chemical Physics
2
CrystEngComm
1
e-Journal of Surface Science and Nanotechnology
1