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Filtering by: Software spglib Remove constraint Software: spglib Collection MDR phonon calculation database Remove constraint Collection: MDR phonon calculation database Publisher NIMS Remove constraint Publisher: NIMS

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Ab-initio phonon calculation for BaHgO2 / R-3m (166) / materials id 3915

Description/Abstract:

Ab-initio phonon calculation for BaHgO2 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...

Keyword:

BaHgO2, Phonon, and R-3m (166)

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

17/05/2023
Ab-initio phonon calculation for K2BiF5 / Pnma (62) / materials id 561290

Description/Abstract:

Ab-initio phonon calculation for K2BiF5 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...

Keyword:

K2BiF5, Phonon, and Pnma (62)

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

17/05/2023
Ab-initio phonon calculation for AlH3 / R-3c (167) / materials id 23933

Description/Abstract:

Ab-initio phonon calculation for AlH3 / R-3c (167) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...

Keyword:

AlH3, Phonon, and R-3c (167)

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

17/05/2023
Ab-initio phonon calculation for KRb2GaF6 / Fm-3m (225) / materials id 13190

Description/Abstract:

Ab-initio phonon calculation for KRb2GaF6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...

Keyword:

Fm-3m (225), KRb2GaF6, and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

17/05/2023
Ab-initio phonon calculation for Ba2ErSbO6 / Fm-3m (225) / materials id 6231

Description/Abstract:

Ab-initio phonon calculation for Ba2ErSbO6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...

Keyword:

Ba2ErSbO6, Fm-3m (225), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

17/05/2023
Ab-initio phonon calculation for CaTeO4 / Pbcn (60) / materials id 12221

Description/Abstract:

Ab-initio phonon calculation for CaTeO4 / Pbcn (60) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...

Keyword:

CaTeO4, Pbcn (60), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

17/05/2023
Ab-initio phonon calculation for Cd(In2I3)2 / P4/mnc (128) / materials id 616218

Description/Abstract:

Ab-initio phonon calculation for Cd(In2I3)2 / P4/mnc (128) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...

Keyword:

Cd(In2I3)2, P4/mnc (128), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

17/05/2023
Ab-initio phonon calculation for AgCl / P2_1/m (11) / materials id 570687

Description/Abstract:

Ab-initio phonon calculation for AgCl / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...

Keyword:

AgCl, P2_1/m (11), and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

17/05/2023
Ab-initio phonon calculation for SrMgH4 / Cmc2_1 (36) / materials id 643009

Description/Abstract:

Ab-initio phonon calculation for SrMgH4 / Cmc2_1 (36) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...

Keyword:

Cmc2_1 (36), Phonon, and SrMgH4

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

17/05/2023
Ab-initio phonon calculation for Ca3Ta2O8 / C2/c (15) / materials id 769390

Description/Abstract:

Ab-initio phonon calculation for Ca3Ta2O8 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...

Keyword:

C2/c (15), Ca3Ta2O8, and Phonon

Resource Type:

Dataset

Data origin:

simulation

Author:

Atsushi Togo

Date Uploaded:

17/05/2023

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Type of work

Dataset10,034

Collection

MDR phonon calculation database[remove]10,034

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]10,034

Resource type

Dataset10,034

Visibility

open10,034

Rights Statement Sim

Creative Commons BY Attribution 4.0 International10,034

Data origin

simulation10,034

Author

Atsushi Togo10,034

Funder

MEXT10,034

Software

VASP10,034
phonopy10,034
spglib[remove]10,034

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