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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
Ab-initio phonon calculation for Tl3PdCl5 / Pbca (61) / materials id 29460
Description/Abstract:
Ab-initio phonon calculation for Tl3PdCl5 / Pbca (61) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Pbca (61)
,
Phonon
, and
Tl3PdCl5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Cd2Sb2O7 / Imma (74) / materials id 16281
Description/Abstract:
Ab-initio phonon calculation for Cd2Sb2O7 / Imma (74) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Cd2Sb2O7
,
Imma (74)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
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Type of work
Dataset
10,137
Collection
MDR phonon calculation database
10,034
Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method
103
Keyword
Phonon
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10,137
P2_1/c (14)
1,072
Pnma (62)
839
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368
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10,137
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10,137
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10,137
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
10,137
Data origin
simulation
10,034
simulations
103
Author
Atsushi Togo
10,137
Funder
MEXT
10,034
Software
VASP
10,137
phonopy
10,137
spglib
10,137
phono3py
103