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MDR phonon calculation database
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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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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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C2/c (15)
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C2/m (12)
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Publisher
NIMS
10,034
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Dataset
10,034
Visibility
open
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