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MDR phonon calculation database
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Ab-initio phonon calculation for Na2LiNF6 / Fm-3m (225) / materials id 989504
Description/Abstract:
Ab-initio phonon calculation for Na2LiNF6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Fm-3m (225)
,
Na2LiNF6
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Tl2Sn2S5 / C2/c (15) / materials id 7499
Description/Abstract:
Ab-initio phonon calculation for Tl2Sn2S5 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
C2/c (15)
,
Phonon
, and
Tl2Sn2S5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for La(BO2)3 / P2_1/c (14) / materials id 561154
Description/Abstract:
Ab-initio phonon calculation for La(BO2)3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
La(BO2)3
,
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 Tl3PbBr5 / P2_12_12_1 (19) / materials id 27451
Description/Abstract:
Ab-initio phonon calculation for Tl3PbBr5 / P2_12_12_1 (19) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
P2_12_12_1 (19)
,
Phonon
, and
Tl3PbBr5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Mg14Ge5O24 / Pbam (55) / materials id 27295
Description/Abstract:
Ab-initio phonon calculation for Mg14Ge5O24 / Pbam (55) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Mg14Ge5O24
,
Pbam (55)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Y(AlCl4)3 / P3_112 (151) / materials id 570857
Description/Abstract:
Ab-initio phonon calculation for Y(AlCl4)3 / P3_112 (151) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
P3_112 (151)
,
Phonon
, and
Y(AlCl4)3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Ba4Nd2Cd3Se10 / Cmc2_1 (36) / materials id 10409
Description/Abstract:
Ab-initio phonon calculation for Ba4Nd2Cd3Se10 / Cmc2_1 (36) Phonon band structure, phonon DOS, thermal properties at constant volume, an...
Keyword:
Ba4Nd2Cd3Se10
,
Cmc2_1 (36)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Ta9PO25 / I-4 (82) / materials id 770481
Description/Abstract:
Ab-initio phonon calculation for Ta9PO25 / I-4 (82) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
I-4 (82)
,
Phonon
, and
Ta9PO25
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Na3BiBAsO7 / P2_1/m (11) / materials id 770475
Description/Abstract:
Ab-initio phonon calculation for Na3BiBAsO7 / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
Na3BiBAsO7
,
P2_1/m (11)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for TbOF / R-3m (166) / materials id 14093
Description/Abstract:
Ab-initio phonon calculation for TbOF / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
Phonon
,
R-3m (166)
, and
TbOF
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for K2CuSbS3 / P2_1/c (14) / materials id 554343
Description/Abstract:
Ab-initio phonon calculation for K2CuSbS3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
K2CuSbS3
,
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 NaLi2BO3 / P2_1/c (14) / materials id 560189
Description/Abstract:
Ab-initio phonon calculation for NaLi2BO3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
NaLi2BO3
,
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(ReO4)2 / P31m (157) / materials id 768770
Description/Abstract:
Ab-initio phonon calculation for Mg(ReO4)2 / P31m (157) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Mg(ReO4)2
,
P31m (157)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for MgSn(BO3)2 / R-3 (148) / materials id 11715
Description/Abstract:
Ab-initio phonon calculation for MgSn(BO3)2 / R-3 (148) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
MgSn(BO3)2
,
Phonon
, and
R-3 (148)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for NdSeF / P4/nmm (129) / materials id 12620
Description/Abstract:
Ab-initio phonon calculation for NdSeF / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
NdSeF
,
P4/nmm (129)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for K2CuSb / Cmcm (63) / materials id 10381
Description/Abstract:
Ab-initio phonon calculation for K2CuSb / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Cmcm (63)
,
K2CuSb
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Sr4TiP4 / P-43n (218) / materials id 15500
Description/Abstract:
Ab-initio phonon calculation for Sr4TiP4 / P-43n (218) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
P-43n (218)
,
Phonon
, and
Sr4TiP4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Rb2NaHoF6 / Fm-3m (225) / materials id 15317
Description/Abstract:
Ab-initio phonon calculation for Rb2NaHoF6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Fm-3m (225)
,
Phonon
, and
Rb2NaHoF6
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for NaGe2N3 / Cmc2_1 (36) / materials id 14433
Description/Abstract:
Ab-initio phonon calculation for NaGe2N3 / Cmc2_1 (36) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Cmc2_1 (36)
,
NaGe2N3
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Rb3P6N11 / P4_132 (213) / materials id 16107
Description/Abstract:
Ab-initio phonon calculation for Rb3P6N11 / P4_132 (213) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
P4_132 (213)
,
Phonon
, and
Rb3P6N11
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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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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