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MDR phonon calculation database
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Ab-initio phonon calculation for ZnPb2F6 / P4_2/ncm (138) / materials id 20006
Description/Abstract:
Ab-initio phonon calculation for ZnPb2F6 / P4_2/ncm (138) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
P4_2/ncm (138)
,
Phonon
, and
ZnPb2F6
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for NaY(SiO3)2 / P2_1/c (14) / materials id 560039
Description/Abstract:
Ab-initio phonon calculation for NaY(SiO3)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
NaY(SiO3)2
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for K2SbAu / Cmcm (63) / materials id 867335
Description/Abstract:
Ab-initio phonon calculation for K2SbAu / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Cmcm (63)
,
K2SbAu
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for GaCuO2 / P6_3/mmc (194) / materials id 11019
Description/Abstract:
Ab-initio phonon calculation for GaCuO2 / P6_3/mmc (194) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
GaCuO2
,
P6_3/mmc (194)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Te3As2 / C2/m (12) / materials id 484
Description/Abstract:
Ab-initio phonon calculation for Te3As2 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
C2/m (12)
,
Phonon
, and
Te3As2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Sr4Ti3O10 / I4/mmm (139) / materials id 31213
Description/Abstract:
Ab-initio phonon calculation for Sr4Ti3O10 / I4/mmm (139) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
I4/mmm (139)
,
Phonon
, and
Sr4Ti3O10
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for MgH2 / Pbcn (60) / materials id 569051
Description/Abstract:
Ab-initio phonon calculation for MgH2 / Pbcn (60) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
MgH2
,
Pbcn (60)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for ScAuO2 / P6_3/mmc (194) / materials id 11023
Description/Abstract:
Ab-initio phonon calculation for ScAuO2 / P6_3/mmc (194) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
P6_3/mmc (194)
,
Phonon
, and
ScAuO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Cs2KTlF6 / Fm-3m (225) / materials id 989526
Description/Abstract:
Ab-initio phonon calculation for Cs2KTlF6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Cs2KTlF6
,
Fm-3m (225)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for NdBO3 / Pnma (62) / materials id 7238
Description/Abstract:
Ab-initio phonon calculation for NdBO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
NdBO3
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
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10,034
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MDR phonon calculation database
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10,034
Keyword
Phonon
10,034
P2_1/c (14)
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Pnma (62)
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NIMS
10,034
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10,034
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10,034
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
10,034
Data origin
simulation
10,034
Author
Atsushi Togo
10,034
Funder
MEXT
10,034
Software
VASP
10,034
phonopy
10,034
spglib
10,034