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Ab-initio phonon calculation for CsSnBr3 / Pm-3m (221) / materials id 27214

Description/Abstract:

Ab-initio phonon calculation for CsSnBr3 / Pm-3m (221) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...

Keyword:

CsSnBr3, Phonon, and Pm-3m (221)

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

27/05/2023
Ab-initio phonon calculation for Rb4Br2O / I4/mmm (139) / materials id 30004

Description/Abstract:

Ab-initio phonon calculation for Rb4Br2O / I4/mmm (139) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...

Keyword:

I4/mmm (139), Phonon, and Rb4Br2O

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

27/05/2023
Ab-initio phonon calculation for Ga2O3 / C2/m (12) / materials id 886

Description/Abstract:

Ab-initio phonon calculation for Ga2O3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...

Keyword:

C2/m (12), Ga2O3, and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

27/05/2023
Ab-initio phonon calculation for Rb3Sm(PS4)2 / P2_1 (4) / materials id 17894

Description/Abstract:

Ab-initio phonon calculation for Rb3Sm(PS4)2 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...

Keyword:

P2_1 (4), Phonon, and Rb3Sm(PS4)2

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

27/05/2023
Ab-initio phonon calculation for Na2ZnSiO4 / Pc (7) / materials id 6391

Description/Abstract:

Ab-initio phonon calculation for Na2ZnSiO4 / Pc (7) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...

Keyword:

Na2ZnSiO4, Pc (7), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

27/05/2023
Ab-initio phonon calculation for ZnSeO3 / Pbca (61) / materials id 5338

Description/Abstract:

Ab-initio phonon calculation for ZnSeO3 / Pbca (61) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...

Keyword:

Pbca (61), Phonon, and ZnSeO3

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

27/05/2023
Ab-initio phonon calculation for BaAgTeF / P4/nmm (129) / materials id 16742

Description/Abstract:

Ab-initio phonon calculation for BaAgTeF / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...

Keyword:

BaAgTeF, P4/nmm (129), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

27/05/2023
Ab-initio phonon calculation for CaIn2O4 / Fd-3m (227) / materials id 22766

Description/Abstract:

Ab-initio phonon calculation for CaIn2O4 / Fd-3m (227) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...

Keyword:

CaIn2O4, Fd-3m (227), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

27/05/2023
Ab-initio phonon calculation for In(HO)3 / R-3 (148) / materials id 626412

Description/Abstract:

Ab-initio phonon calculation for In(HO)3 / R-3 (148) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...

Keyword:

In(HO)3, Phonon, and R-3 (148)

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

27/05/2023
Ab-initio phonon calculation for Cs2TeCl6 / Fm-3m (225) / materials id 23465

Description/Abstract:

Ab-initio phonon calculation for Cs2TeCl6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...

Keyword:

Cs2TeCl6, Fm-3m (225), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

27/05/2023

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Type of work

Dataset[remove]10,020

Collection

MDR phonon calculation database244

Keyword

Phonon10,015
P2_1/c (14)1,070
Pnma (62)836
C2/c (15)598
C2/m (12)367
more Keywords »

Publisher

NIMS[remove]10,020

Resource type

Dataset10,020

Visibility

open10,020

Rights Statement Sim

Creative Commons BY Attribution 4.0 International10,020

Data origin

simulation10,015
experiment2
other2
informatics and data science1

Characterization methods

spectroscopy -- x-ray photoelectron spectroscopy2

Author

Atsushi Togo10,015
SUMIYA, Masatomo2
Akira Suzuki1
Wakahara Takatsugu1
Yanagida Masatoshi1

Instrument manufacturer

Rikenkeiki2

Funder

MEXT10,015

Software

VASP10,015
phonopy10,015
spglib10,015

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