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Ab-initio phonon calculation for Ba2CaI6 / P2_1/c (14) / materials id 766288

Description/Abstract:

Ab-initio phonon calculation for Ba2CaI6 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...

Keyword:

Ba2CaI6, P2_1/c (14), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

16/05/2023
Ab-initio phonon calculation for Ti(TlS)4 / P2_1/c (14) / materials id 540939

Description/Abstract:

Ab-initio phonon calculation for Ti(TlS)4 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...

Keyword:

P2_1/c (14), Phonon, and Ti(TlS)4

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

16/05/2023
Ab-initio phonon calculation for BaLiZr2F11 / I4/m (87) / materials id 555845

Description/Abstract:

Ab-initio phonon calculation for BaLiZr2F11 / I4/m (87) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...

Keyword:

BaLiZr2F11, I4/m (87), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

16/05/2023
Ab-initio phonon calculation for TlPbI3 / Cmcm (63) / materials id 27552

Description/Abstract:

Ab-initio phonon calculation for TlPbI3 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...

Keyword:

Cmcm (63), Phonon, and TlPbI3

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

16/05/2023
Ab-initio phonon calculation for P4PtF12 / I-43m (217) / materials id 555863

Description/Abstract:

Ab-initio phonon calculation for P4PtF12 / I-43m (217) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...

Keyword:

I-43m (217), P4PtF12, and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

16/05/2023
Ab-initio phonon calculation for RbN3 / P4/mmm (123) / materials id 581833

Description/Abstract:

Ab-initio phonon calculation for RbN3 / P4/mmm (123) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...

Keyword:

P4/mmm (123), Phonon, and RbN3

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

16/05/2023
Ab-initio phonon calculation for Sr4Zn3F14 / P-62m (189) / materials id 28802

Description/Abstract:

Ab-initio phonon calculation for Sr4Zn3F14 / P-62m (189) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...

Keyword:

P-62m (189), Phonon, and Sr4Zn3F14

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

16/05/2023
Ab-initio phonon calculation for Li3BN2 / P4_2/mnm (136) / materials id 8926

Description/Abstract:

Ab-initio phonon calculation for Li3BN2 / P4_2/mnm (136) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...

Keyword:

Li3BN2, P4_2/mnm (136), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

16/05/2023
Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 680116

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:

16/05/2023
Ab-initio phonon calculation for Sr3(GeP2)2 / P2_1/c (14) / materials id 18351

Description/Abstract:

Ab-initio phonon calculation for Sr3(GeP2)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...

Keyword:

P2_1/c (14), Phonon, and Sr3(GeP2)2

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

16/05/2023

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Type of work

Dataset[remove]10,039

Collection

MDR phonon calculation database8,315

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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