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MDR phonon calculation database
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Ab-initio phonon calculation for Zr4Cd(PO4)6 / R-3 (148) / materials id 541299
Description/Abstract:
Ab-initio phonon calculation for Zr4Cd(PO4)6 / R-3 (148) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Phonon
,
R-3 (148)
, and
Zr4Cd(PO4)6
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Li8SeN2 / I4_1md (109) / materials id 973793
Description/Abstract:
Ab-initio phonon calculation for Li8SeN2 / I4_1md (109) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
I4_1md (109)
,
Li8SeN2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Al2P3(HO3)3 / P6_3/m (176) / materials id 23995
Description/Abstract:
Ab-initio phonon calculation for Al2P3(HO3)3 / P6_3/m (176) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
Al2P3(HO3)3
,
P6_3/m (176)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for HfF4 / C2/c (15) / materials id 31033
Description/Abstract:
Ab-initio phonon calculation for HfF4 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
C2/c (15)
,
HfF4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for TlSb3S5 / P2_1/c (14) / materials id 27515
Description/Abstract:
Ab-initio phonon calculation for TlSb3S5 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
P2_1/c (14)
,
Phonon
, and
TlSb3S5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for KPSe6 / Pca2_1 (29) / materials id 18625
Description/Abstract:
Ab-initio phonon calculation for KPSe6 / Pca2_1 (29) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
KPSe6
,
Pca2_1 (29)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Co2(GeSe)3 / R-3 (148) / materials id 5094
Description/Abstract:
Ab-initio phonon calculation for Co2(GeSe)3 / R-3 (148) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Co2(GeSe)3
,
Phonon
, and
R-3 (148)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for RbAuBr3 / C2/m (12) / materials id 27300
Description/Abstract:
Ab-initio phonon calculation for RbAuBr3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
C2/m (12)
,
Phonon
, and
RbAuBr3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for BaPb2C2(O3F)2 / R-3m (166) / materials id 560874
Description/Abstract:
Ab-initio phonon calculation for BaPb2C2(O3F)2 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
BaPb2C2(O3F)2
,
Phonon
, and
R-3m (166)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Ba3CaI8 / I4/mmm (139) / materials id 867674
Description/Abstract:
Ab-initio phonon calculation for Ba3CaI8 / I4/mmm (139) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Ba3CaI8
,
I4/mmm (139)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
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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
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
10,034
Data origin
simulation
10,034
Author
Atsushi Togo
10,034
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MEXT
10,034
Software
VASP
10,034
phonopy
10,034
spglib
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