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Phono3py input data to calculate lattice thermal conductvities for zincblende-AlSb
Description/Abstract:
Phono3py input data used to calculate the lattice thermal conductivities of zincblende-AlSb in Fig.17 of the paper https://doi.org/10.756...
Keyword:
Phonon
and
zincblende-AlSb
Resource Type:
Dataset
Data origin:
simulations
Author:
Atsushi Togo
Date Uploaded:
28/01/2024
Phono3py input data to calculate lattice thermal conductvities for wurtzite-InAs
Description/Abstract:
Phono3py input data used to calculate the lattice thermal conductivities of wurtzite-InAs in Fig.17 of the paper https://doi.org/10.7566/...
Keyword:
Phonon
and
wurtzite-InAs
Resource Type:
Dataset
Data origin:
simulations
Author:
Atsushi Togo
Date Uploaded:
28/01/2024
Phono3py input data to calculate lattice thermal conductvities for zincblende-CdSe
Description/Abstract:
Phono3py input data used to calculate the lattice thermal conductivities of zincblende-CdSe in Fig.17 of the paper https://doi.org/10.756...
Keyword:
Phonon
and
zincblende-CdSe
Resource Type:
Dataset
Data origin:
simulations
Author:
Atsushi Togo
Date Uploaded:
28/01/2024
Python suites for high-throughput calculations of the ab-initio quantum Monte Carlo methods
Description/Abstract:
The TREXIO files used for the validation tests in the paper entitled TurboGenius: Python suite for high-throughput calculations of ab ini...
Keyword:
Ab initio Quantum Monte Carlo
,
High-throughput calculations
,
TurboGenius
, and
TurboRVB
Resource Type:
Dataset
Data origin:
simulations
Author:
NAKANO, Kosuke
,
Oto Kohulák
,
Abhishek Raghav
,
Michele Casula
, and
Sandro Sorella
Date Uploaded:
16/11/2023
Calculated crystal structures of formamidinium–lead–chloride–dimethyl sulfoxide and related compounds
Description/Abstract:
The dataset provides the calculated crystal structures of Formamidinium–lead–chloride–dimethyl sulfoxide solvate, FAPbCl3–DMSO, and relat...
Keyword:
dimethyl sulfoxide (DMSO)
,
formamidinium
,
hybrid halide
, and
lead halide
Material/Specimen:
Formamidinium–lead–chloride–dimethyl sulfoxide
Resource Type:
Dataset
Data origin:
simulations
Author:
Saito, Noriko
and
Ohashi, Naoki
Journal:
CrystEngComm
Date Uploaded:
01/02/2023
Date Modified:
02/02/2023
CPDDB
Description/Abstract:
On Computational Phase Diagram Database, the Gibbs energy functions of the phases are accumulated in a form of TDB (Thermodynamic DataBas...
Keyword:
Phase diagram
,
CALPHAD
, and
Computational thermodynamics
Resource Type:
Dataset
and
Software or Program Code
Data origin:
simulations
Author:
ABE, Taichi
,
HASHIMOTO, Kiyoshi
,
GOTO, Yumi
,
SAWADA, Yukiko
, and
HIROSE, Kiyomi
Date Uploaded:
25/10/2021
Date Modified:
25/10/2021
Digital-CPDDB
Description/Abstract:
This database includes digitized phase diagram files (PDDB files), which is a new way of representing phase diagrams. This makes it possi...
Keyword:
Phase diagram
,
CALPHAD
, and
Computational thermodynamics
Resource Type:
Dataset
and
Software or Program Code
Data origin:
simulations
Author:
ABE, Taichi
,
HASHIMOTO, Kiyoshi
,
GOTO, Yumi
,
SAWADA, Yukiko
, and
HIROSE, Kiyomi
Date Uploaded:
25/10/2021
Date Modified:
25/10/2021
Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents
Description/Abstract:
We combined a data science-driven method with quantum chemistry calculations, and applied it to the battery electrolyte problem. We perfo...
Keyword:
electrolyte
,
battery
, and
quantum chemistry
Resource Type:
Dataset
Data origin:
simulations
Author:
ISHIKAWA, Atsushi
,
SODEYAMA, Keitaro
,
IGARASHI, Yasuhiko
,
NAKAYAMA, Tomofumi
,
TATEYAMA, Yoshitaka
, and
OKADA, Masato
Journal:
Physical Chemistry Chemical Physics
Date Uploaded:
24/09/2021
Date Modified:
01/10/2021
First-principles calculations of optical constants
Description/Abstract:
The energy loss function (ELF) describes the interaction between electrons and matter in solids. It is essential for understanding quanti...
Keyword:
compound semiconductor
,
energy loss function
,
first-principles calculation
, and
optical constant
Resource Type:
Dataset
Data origin:
simulations
Author:
SHINOTSUKA, Hiroshi
,
YOSHIKAWA, Hideki
, and
TANUMA, Shigeo
Journal:
e-Journal of Surface Science and Nanotechnology
Date Uploaded:
18/01/2021
Date Modified:
07/07/2021
TOAST: Template Oriented Atomic Simulation Toolkit
Description/Abstract:
Template Oriented Atomic Simulation Toolkit (TOAST) is a python-based automated framework for high-throughput electronic structure calcul...
Keyword:
CompES-X
,
First-principles calculation
,
atomic simulation
, and
toolkit
Resource Type:
Dataset
Data origin:
simulations
Author:
ARAI, Masao
and
XU, Yibin
Date Uploaded:
11/11/2020
Date Modified:
20/11/2020
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112
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Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method
103
CPDDB
2
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103
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112
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Creative Commons BY Attribution 4.0 International
107
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Data origin
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[remove]
112
Properties addressed
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2
electrical -- dielectric constant and spectra
1
optical
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Characterization methods
other
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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
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Atsushi Togo
103
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GOTO, Yumi
2
HASHIMOTO, Kiyoshi
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HIROSE, Kiyomi
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Japan Society for the Promotion of Science (JSPS)
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103
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Physical Chemistry Chemical Physics
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