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MDR phonon calculation database
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Ab-initio phonon calculation for Ba5Er2ZrAl2O13 / P6_3/mmc (194) / materials id 558566
Description/Abstract:
Ab-initio phonon calculation for Ba5Er2ZrAl2O13 / P6_3/mmc (194) Phonon band structure, phonon DOS, thermal properties at constant volume...
Keyword:
Ba5Er2ZrAl2O13
,
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 Sr3Ta6(Si2O13)2 / P-62m (189) / materials id 17103
Description/Abstract:
Ab-initio phonon calculation for Sr3Ta6(Si2O13)2 / P-62m (189) Phonon band structure, phonon DOS, thermal properties at constant volume, ...
Keyword:
P-62m (189)
,
Phonon
, and
Sr3Ta6(Si2O13)2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for RbEr2Cu3S5 / Cmcm (63) / materials id 17344
Description/Abstract:
Ab-initio phonon calculation for RbEr2Cu3S5 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Cmcm (63)
,
Phonon
, and
RbEr2Cu3S5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for K2NaRhF6 / Fm-3m (225) / materials id 14039
Description/Abstract:
Ab-initio phonon calculation for K2NaRhF6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Fm-3m (225)
,
K2NaRhF6
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for KPHNO2 / R-3 (148) / materials id 23942
Description/Abstract:
Ab-initio phonon calculation for KPHNO2 / R-3 (148) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
KPHNO2
,
Phonon
, and
R-3 (148)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for PrClO / P4/nmm (129) / materials id 27984
Description/Abstract:
Ab-initio phonon calculation for PrClO / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
P4/nmm (129)
,
Phonon
, and
PrClO
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for PrBrO / P4/nmm (129) / materials id 975666
Description/Abstract:
Ab-initio phonon calculation for PrBrO / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
P4/nmm (129)
,
Phonon
, and
PrBrO
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Rb3YO3 / C2/m (12) / materials id 754146
Description/Abstract:
Ab-initio phonon calculation for Rb3YO3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
C2/m (12)
,
Phonon
, and
Rb3YO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for SmBi2IO4 / P4/mmm (123) / materials id 552292
Description/Abstract:
Ab-initio phonon calculation for SmBi2IO4 / P4/mmm (123) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
P4/mmm (123)
,
Phonon
, and
SmBi2IO4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Na3SrPCO7 / P2_1/m (11) / materials id 767431
Description/Abstract:
Ab-initio phonon calculation for Na3SrPCO7 / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Na3SrPCO7
,
P2_1/m (11)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
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Dataset
10,034
Collection
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
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