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TOAST: Template Oriented Atomic Simulation Toolkit
Examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body ...
Machine learning prediction of coordination energies for alkali group elements in batt...
Liquid electrolyte informatics using an exhaustive search with linear regression
First-principles calculations of optical constants
Calculated crystal structures of formamidinium–lead–chloride–dimethyl sulfoxide and re...
Digital-CPDDB
CPDDB
Python suites for high-throughput calculations of the ab-initio quantum Monte Carlo me...
Phono3py input data to calculate lattice thermal conductvities for wurtzite-CuBr
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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
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English
5
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NIMS
103
National Institute for Materials Science
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Royal Society of Chemistry
3
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Dataset
112
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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
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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
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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