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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
Ab-initio phonon calculation for CsAuF4 / Immm (71) / materials id 572767
Description/Abstract:
Ab-initio phonon calculation for CsAuF4 / Immm (71) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
CsAuF4
,
Immm (71)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for HoIO / P4/nmm (129) / materials id 753173
Description/Abstract:
Ab-initio phonon calculation for HoIO / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
HoIO
,
P4/nmm (129)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Be4TeO7 / F-43m (216) / materials id 27608
Description/Abstract:
Ab-initio phonon calculation for Be4TeO7 / F-43m (216) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Be4TeO7
,
F-43m (216)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for GaCuI4 / I-4 (82) / materials id 29403
Description/Abstract:
Ab-initio phonon calculation for GaCuI4 / I-4 (82) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
GaCuI4
,
I-4 (82)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Cs2HgI4 / P2_1 (4) / materials id 567594
Description/Abstract:
Ab-initio phonon calculation for Cs2HgI4 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Cs2HgI4
,
P2_1 (4)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for SbO2 / Pnna (52) / materials id 560098
Description/Abstract:
Ab-initio phonon calculation for SbO2 / Pnna (52) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Phonon
,
Pnna (52)
, and
SbO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 570410
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:
15/05/2023
Ab-initio phonon calculation for AlHg2SbCl4 / Pbcn (60) / materials id 568001
Description/Abstract:
Ab-initio phonon calculation for AlHg2SbCl4 / Pbcn (60) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
AlHg2SbCl4
,
Pbcn (60)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Cd4GeSe6 / Cc (9) / materials id 18163
Description/Abstract:
Ab-initio phonon calculation for Cd4GeSe6 / Cc (9) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
Cc (9)
,
Cd4GeSe6
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for XeF3 / P2_1/c (14) / materials id 561153
Description/Abstract:
Ab-initio phonon calculation for XeF3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
P2_1/c (14)
,
Phonon
, and
XeF3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
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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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C2/c (15)
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Publisher
NIMS
10,034
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Dataset
10,034
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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