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MDR phonon calculation database
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Ab-initio phonon calculation for SrAgB7O12 / C2/c (15) / materials id 554259
Description/Abstract:
Ab-initio phonon calculation for SrAgB7O12 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
C2/c (15)
,
Phonon
, and
SrAgB7O12
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Sm2O3 / Ia-3 (206) / materials id 218
Description/Abstract:
Ab-initio phonon calculation for Sm2O3 / Ia-3 (206) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Ia-3 (206)
,
Phonon
, and
Sm2O3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for BaB4O7 / Pnma (62) / materials id 556974
Description/Abstract:
Ab-initio phonon calculation for BaB4O7 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
BaB4O7
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for YOF / P4/nmm (129) / materials id 10219
Description/Abstract:
Ab-initio phonon calculation for YOF / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
P4/nmm (129)
,
Phonon
, and
YOF
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Ba(SbS2)2 / P2_1/c (14) / materials id 28129
Description/Abstract:
Ab-initio phonon calculation for Ba(SbS2)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Ba(SbS2)2
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Mg(AlSe2)2 / R-3m (166) / materials id 9479
Description/Abstract:
Ab-initio phonon calculation for Mg(AlSe2)2 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Mg(AlSe2)2
,
Phonon
, and
R-3m (166)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for MgUB2O7 / Pbcm (57) / materials id 557384
Description/Abstract:
Ab-initio phonon calculation for MgUB2O7 / Pbcm (57) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
MgUB2O7
,
Pbcm (57)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for NdAg(PO3)4 / P2_1/c (14) / materials id 541041
Description/Abstract:
Ab-initio phonon calculation for NdAg(PO3)4 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
NdAg(PO3)4
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Na3Mg2P5O16 / P2/c (13) / materials id 555005
Description/Abstract:
Ab-initio phonon calculation for Na3Mg2P5O16 / P2/c (13) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Na3Mg2P5O16
,
P2/c (13)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for LiBiF4 / I4_1/a (88) / materials id 28567
Description/Abstract:
Ab-initio phonon calculation for LiBiF4 / I4_1/a (88) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
I4_1/a (88)
,
LiBiF4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for K2Mg2O3 / P2_1/c (14) / materials id 753662
Description/Abstract:
Ab-initio phonon calculation for K2Mg2O3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
K2Mg2O3
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for RbClO4 / F-43m (216) / materials id 550759
Description/Abstract:
Ab-initio phonon calculation for RbClO4 / F-43m (216) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
F-43m (216)
,
Phonon
, and
RbClO4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Sm3Si6N11 / P4bm (100) / materials id 16995
Description/Abstract:
Ab-initio phonon calculation for Sm3Si6N11 / P4bm (100) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
P4bm (100)
,
Phonon
, and
Sm3Si6N11
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Nd2Si2O7 / P2_12_12_1 (19) / materials id 556771
Description/Abstract:
Ab-initio phonon calculation for Nd2Si2O7 / P2_12_12_1 (19) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
Nd2Si2O7
,
P2_12_12_1 (19)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Cs2U(Br2O)2 / P2_1/c (14) / materials id 572551
Description/Abstract:
Ab-initio phonon calculation for Cs2U(Br2O)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
Cs2U(Br2O)2
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Ba4Sn3O10 / Cmce (64) / materials id 772086
Description/Abstract:
Ab-initio phonon calculation for Ba4Sn3O10 / Cmce (64) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Ba4Sn3O10
,
Cmce (64)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Ca5P8 / C2/m (12) / materials id 28879
Description/Abstract:
Ab-initio phonon calculation for Ca5P8 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
C2/m (12)
,
Ca5P8
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Cs2RbTlF6 / Fm-3m (225) / materials id 989567
Description/Abstract:
Ab-initio phonon calculation for Cs2RbTlF6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Cs2RbTlF6
,
Fm-3m (225)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Nd4Te3N2 / Pnma (62) / materials id 570646
Description/Abstract:
Ab-initio phonon calculation for Nd4Te3N2 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Nd4Te3N2
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Na2Sr(PO3)4 / P4/nbm (125) / materials id 540951
Description/Abstract:
Ab-initio phonon calculation for Na2Sr(PO3)4 / P4/nbm (125) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
Na2Sr(PO3)4
,
P4/nbm (125)
, and
Phonon
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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C2/m (12)
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NIMS
10,034
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Dataset
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