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MDR phonon calculation database
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Ab-initio phonon calculation for Cs3Sb2I9 / P6_3/mmc (194) / materials id 23029
Description/Abstract:
Ab-initio phonon calculation for Cs3Sb2I9 / P6_3/mmc (194) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
Cs3Sb2I9
,
P6_3/mmc (194)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for NdI3 / P6_3/mmc (194) / materials id 864617
Description/Abstract:
Ab-initio phonon calculation for NdI3 / P6_3/mmc (194) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
NdI3
,
P6_3/mmc (194)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for BaLi2P2O7 / C2/c (15) / materials id 6175
Description/Abstract:
Ab-initio phonon calculation for BaLi2P2O7 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
BaLi2P2O7
,
C2/c (15)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Cd2Ge7O16 / P-4b2 (117) / materials id 29213
Description/Abstract:
Ab-initio phonon calculation for Cd2Ge7O16 / P-4b2 (117) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Cd2Ge7O16
,
P-4b2 (117)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for MgO / Fm-3m (225) / materials id 1265
Description/Abstract:
Ab-initio phonon calculation for MgO / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
Fm-3m (225)
,
MgO
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Bi2Se3 / R-3m (166) / materials id 541837
Description/Abstract:
Ab-initio phonon calculation for Bi2Se3 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Bi2Se3
,
Phonon
, and
R-3m (166)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Li2GeF6 / P321 (150) / materials id 5368
Description/Abstract:
Ab-initio phonon calculation for Li2GeF6 / P321 (150) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Li2GeF6
,
P321 (150)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for CuI / P6_3mc (186) / materials id 569346
Description/Abstract:
Ab-initio phonon calculation for CuI / P6_3mc (186) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
CuI
,
P6_3mc (186)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Ba2NdNbO6 / Fm-3m (225) / materials id 12637
Description/Abstract:
Ab-initio phonon calculation for Ba2NdNbO6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Ba2NdNbO6
,
Fm-3m (225)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for TbZn(BO2)5 / P2_1/c (14) / materials id 15520
Description/Abstract:
Ab-initio phonon calculation for TbZn(BO2)5 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
P2_1/c (14)
,
Phonon
, and
TbZn(BO2)5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
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10,034
Collection
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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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