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Ab-initio phonon calculation for SrLiTa2O6F / Imma (74) / materials id 39387

Description/Abstract:

Ab-initio phonon calculation for SrLiTa2O6F / Imma (74) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...

Keyword:

Imma (74), Phonon, and SrLiTa2O6F

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

18/05/2023
Ab-initio phonon calculation for RbLu(SO4)2 / P2/c (13) / materials id 554774

Description/Abstract:

Ab-initio phonon calculation for RbLu(SO4)2 / P2/c (13) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...

Keyword:

P2/c (13), Phonon, and RbLu(SO4)2

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

18/05/2023
Ab-initio phonon calculation for NaPrS2 / I4_1/amd (141) / materials id 675199

Description/Abstract:

Ab-initio phonon calculation for NaPrS2 / I4_1/amd (141) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...

Keyword:

I4_1/amd (141), NaPrS2, and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

18/05/2023
Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 571136

Description/Abstract:

Ab-initio phonon calculation for CdI2 / P3m1 (156) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...

Keyword:

CdI2, P3m1 (156), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

18/05/2023
Ab-initio phonon calculation for CaY2O4 / I4_1/amd (141) / materials id 753815

Description/Abstract:

Ab-initio phonon calculation for CaY2O4 / I4_1/amd (141) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...

Keyword:

CaY2O4, I4_1/amd (141), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

18/05/2023
Ab-initio phonon calculation for CsBrO3 / R3m (160) / materials id 28873

Description/Abstract:

Ab-initio phonon calculation for CsBrO3 / R3m (160) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...

Keyword:

CsBrO3, Phonon, and R3m (160)

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

18/05/2023
Ab-initio phonon calculation for RbTeAu / Pmma (51) / materials id 9008

Description/Abstract:

Ab-initio phonon calculation for RbTeAu / Pmma (51) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...

Keyword:

Phonon, Pmma (51), and RbTeAu

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

18/05/2023
Ab-initio phonon calculation for Na2HF4 / P2/m (10) / materials id 37458

Description/Abstract:

Ab-initio phonon calculation for Na2HF4 / P2/m (10) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...

Keyword:

Na2HF4, P2/m (10), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

18/05/2023
Ab-initio phonon calculation for GePtSe / Pca2_1 (29) / materials id 20817

Description/Abstract:

Ab-initio phonon calculation for GePtSe / Pca2_1 (29) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...

Keyword:

GePtSe, Pca2_1 (29), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

18/05/2023
Ab-initio phonon calculation for Na5SiP3 / P2_1/c (14) / materials id 5929

Description/Abstract:

Ab-initio phonon calculation for Na5SiP3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...

Keyword:

Na5SiP3, P2_1/c (14), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

18/05/2023

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Type of work

Dataset[remove]10,039

Collection

MDR phonon calculation database6,089

Keyword

Phonon10,034
P2_1/c (14)1,072
Pnma (62)839
C2/c (15)599
C2/m (12)368
more Keywords »

Publisher

NIMS[remove]10,039

Resource type

Dataset10,039

Visibility

open10,039

Rights Statement Sim

Creative Commons BY Attribution 4.0 International10,039

Data origin

simulation10,034
experiment2
other2
informatics and data science1

Characterization methods

spectroscopy -- x-ray photoelectron spectroscopy2

Author

Atsushi Togo10,034
SUMIYA, Masatomo2
Akira Suzuki1
Wakahara Takatsugu1
Yanagida Masatoshi1

Instrument manufacturer

Rikenkeiki2

Funder

MEXT10,034

Software

VASP10,034
phonopy10,034
spglib10,034

National Institute for Materials Science

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