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Examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hcp (hexagonal close packed) structures
Description/Abstract:
These atomic coordinates are examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hc...
Keyword:
Debye model
,
First-principles calculation
,
Sommerfeld model
,
quasi-harmonic vibrational contribution
, and
titanium alloys
Resource Type:
Dataset
Data origin:
simulations
Author:
SAHARA, Ryoji
Date Uploaded:
09/10/2020
Date Modified:
20/10/2020
Liquid electrolyte informatics using an exhaustive search with linear regression
Description/Abstract:
Exploring new liquid electrolyte materials is a fundamental target for developing new high-performance lithium-ion batteries. In contrast...
Keyword:
Gaussian09
,
Li-ion battery
,
materials informatics
,
molecules
,
organic solvents
, and
quantum chemistry calculations
Material/Specimen:
organic solvents
Resource Type:
Dataset
Data origin:
simulations
Author:
SODEYAMA, Keitaro
,
IGARASHI, Yasuhiko
,
NAKAYAMA, Tomofumi
,
TATEYAMA, Yoshitaka
, and
OKADA, Masato
Journal:
Physical Chemistry Chemical Physics
Date Uploaded:
09/09/2020
Date Modified:
30/06/2021
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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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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
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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
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2
statistical mechanics
1
Data origin
simulations
[remove]
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