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Ab-initio phonon calculation for Mg2B2O5 / P2_1/c (14) / materials id 560772
Description/Abstract:
Ab-initio phonon calculation for Mg2B2O5 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Mg2B2O5
,
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 CuI / P1 (1) / materials id 673245
Description/Abstract:
Ab-initio phonon calculation for CuI / P1 (1) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw da...
Keyword:
CuI
,
P1 (1)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for BaUO4 / Pbcm (57) / materials id 5611
Description/Abstract:
Ab-initio phonon calculation for BaUO4 / Pbcm (57) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
BaUO4
,
Pbcm (57)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for CuBr / P4/nmm (129) / materials id 22917
Description/Abstract:
Ab-initio phonon calculation for CuBr / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
CuBr
,
P4/nmm (129)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Sm2Zr2O7 / Fd-3m (227) / materials id 4408
Description/Abstract:
Ab-initio phonon calculation for Sm2Zr2O7 / Fd-3m (227) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Fd-3m (227)
,
Phonon
, and
Sm2Zr2O7
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for K2Zr3OF12 / R-3m (166) / materials id 17888
Description/Abstract:
Ab-initio phonon calculation for K2Zr3OF12 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
K2Zr3OF12
,
Phonon
, and
R-3m (166)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Li3GaN2 / Ia-3 (206) / materials id 3887
Description/Abstract:
Ab-initio phonon calculation for Li3GaN2 / Ia-3 (206) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Ia-3 (206)
,
Li3GaN2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Pr3GaO6 / Cmc2_1 (36) / materials id 753821
Description/Abstract:
Ab-initio phonon calculation for Pr3GaO6 / Cmc2_1 (36) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Cmc2_1 (36)
,
Phonon
, and
Pr3GaO6
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for ZrB2O5 / P2_1/c (14) / materials id 559571
Description/Abstract:
Ab-initio phonon calculation for ZrB2O5 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
P2_1/c (14)
,
Phonon
, and
ZrB2O5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for InAg(PSe3)2 / P-31c (163) / materials id 20902
Description/Abstract:
Ab-initio phonon calculation for InAg(PSe3)2 / P-31c (163) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
InAg(PSe3)2
,
P-31c (163)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
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10,144
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MDR phonon calculation database
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Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method
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Koichi Sakamoto
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Masashi Ishii
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