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Ab-initio phonon calculation for Pr4(GeS4)3 / R3c (161) / materials id 542269
Description/Abstract:
Ab-initio phonon calculation for Pr4(GeS4)3 / R3c (161) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Phonon
,
Pr4(GeS4)3
, and
R3c (161)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for ZrPb3F10 / Cmcm (63) / materials id 29232
Description/Abstract:
Ab-initio phonon calculation for ZrPb3F10 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Cmcm (63)
,
Phonon
, and
ZrPb3F10
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for GeSe / Pnma (62) / materials id 700
Description/Abstract:
Ab-initio phonon calculation for GeSe / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
GeSe
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for SiPb4(BrO)4 / P2_1/c (14) / materials id 556172
Description/Abstract:
Ab-initio phonon calculation for SiPb4(BrO)4 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
P2_1/c (14)
,
Phonon
, and
SiPb4(BrO)4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Sm2TeO2 / I4/mmm (139) / materials id 16033
Description/Abstract:
Ab-initio phonon calculation for Sm2TeO2 / I4/mmm (139) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
I4/mmm (139)
,
Phonon
, and
Sm2TeO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for CaHCl / P4/nmm (129) / materials id 23859
Description/Abstract:
Ab-initio phonon calculation for CaHCl / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
CaHCl
,
P4/nmm (129)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for BaY2ZnO5 / Pnma (62) / materials id 6121
Description/Abstract:
Ab-initio phonon calculation for BaY2ZnO5 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
BaY2ZnO5
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Tl3SbS3 / R3m (160) / materials id 8393
Description/Abstract:
Ab-initio phonon calculation for Tl3SbS3 / R3m (160) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Phonon
,
R3m (160)
, and
Tl3SbS3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Ba2Ca(PdO2)3 / Fmmm (69) / materials id 17380
Description/Abstract:
Ab-initio phonon calculation for Ba2Ca(PdO2)3 / Fmmm (69) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
Ba2Ca(PdO2)3
,
Fmmm (69)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Rb2PtC2 / P-3m1 (164) / materials id 10919
Description/Abstract:
Ab-initio phonon calculation for Rb2PtC2 / P-3m1 (164) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
P-3m1 (164)
,
Phonon
, and
Rb2PtC2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
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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
10,137
P2_1/c (14)
1,072
Pnma (62)
839
C2/c (15)
599
C2/m (12)
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NIMS
10,137
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10,137
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open
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
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10,137
phonopy
10,137
spglib
10,137
phono3py
103