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MDR phonon calculation database
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111.
Ab-initio phonon calculation for Rb2PdSe16 / P-4b2 (117) / materials id 31292
Description/Abstract:
Ab-initio phonon calculation for Rb2PdSe16 / P-4b2 (117) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
P-4b2 (117)
,
Phonon
, and
Rb2PdSe16
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
112.
Ab-initio phonon calculation for HgO / Pnma (62) / materials id 1224
Description/Abstract:
Ab-initio phonon calculation for HgO / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw...
Keyword:
HgO
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
113.
Ab-initio phonon calculation for Cs3TlO3 / P2_1/c (14) / materials id 756122
Description/Abstract:
Ab-initio phonon calculation for Cs3TlO3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Cs3TlO3
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
114.
Ab-initio phonon calculation for Li6MgBr8 / Fm-3m (225) / materials id 29008
Description/Abstract:
Ab-initio phonon calculation for Li6MgBr8 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Fm-3m (225)
,
Li6MgBr8
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
115.
Ab-initio phonon calculation for Cs2AgI3 / Pnma (62) / materials id 540881
Description/Abstract:
Ab-initio phonon calculation for Cs2AgI3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Cs2AgI3
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
116.
Ab-initio phonon calculation for Ba2Ge2Te5 / Pna2_1 (33) / materials id 17885
Description/Abstract:
Ab-initio phonon calculation for Ba2Ge2Te5 / Pna2_1 (33) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Ba2Ge2Te5
,
Phonon
, and
Pna2_1 (33)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
117.
Ab-initio phonon calculation for Na2Hg3S4 / Pbca (61) / materials id 505121
Description/Abstract:
Ab-initio phonon calculation for Na2Hg3S4 / Pbca (61) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Na2Hg3S4
,
Pbca (61)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
118.
Ab-initio phonon calculation for Mg(HO)2 / C2 (5) / materials id 626143
Description/Abstract:
Ab-initio phonon calculation for Mg(HO)2 / C2 (5) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
C2 (5)
,
Mg(HO)2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
119.
Ab-initio phonon calculation for Ba3Ta6(Si2O13)2 / P-62m (189) / materials id 6169
Description/Abstract:
Ab-initio phonon calculation for Ba3Ta6(Si2O13)2 / P-62m (189) Phonon band structure, phonon DOS, thermal properties at constant volume, ...
Keyword:
Ba3Ta6(Si2O13)2
,
P-62m (189)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
120.
Ab-initio phonon calculation for CdSnO3 / Pnma (62) / materials id 849371
Description/Abstract:
Ab-initio phonon calculation for CdSnO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
CdSnO3
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
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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)
1,072
Pnma (62)
839
C2/c (15)
599
C2/m (12)
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NIMS
10,034
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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