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Ab-initio phonon calculation for ScAuO2 / P6_3/mmc (194) / materials id 11023
Description/Abstract:
Ab-initio phonon calculation for ScAuO2 / P6_3/mmc (194) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
P6_3/mmc (194)
,
Phonon
, and
ScAuO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Cs2KTlF6 / Fm-3m (225) / materials id 989526
Description/Abstract:
Ab-initio phonon calculation for Cs2KTlF6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Cs2KTlF6
,
Fm-3m (225)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for NdBO3 / Pnma (62) / materials id 7238
Description/Abstract:
Ab-initio phonon calculation for NdBO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
NdBO3
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for SiO2 / Pmma (51) / materials id 639695
Description/Abstract:
Ab-initio phonon calculation for SiO2 / Pmma (51) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Phonon
,
Pmma (51)
, and
SiO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Ca3BCNCl2 / Pnma (62) / materials id 649453
Description/Abstract:
Ab-initio phonon calculation for Ca3BCNCl2 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Ca3BCNCl2
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for NaZnAsO4 / P2_1/c (14) / materials id 14901
Description/Abstract:
Ab-initio phonon calculation for NaZnAsO4 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
NaZnAsO4
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for K2HgO2 / I4/mmm (139) / materials id 5860
Description/Abstract:
Ab-initio phonon calculation for K2HgO2 / I4/mmm (139) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
I4/mmm (139)
,
K2HgO2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Ca2BClO3 / P2_1/c (14) / materials id 554263
Description/Abstract:
Ab-initio phonon calculation for Ca2BClO3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Ca2BClO3
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for RbSmO2 / R-3m (166) / materials id 7974
Description/Abstract:
Ab-initio phonon calculation for RbSmO2 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Phonon
,
R-3m (166)
, and
RbSmO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for SmSeClO3 / Pnma (62) / materials id 554063
Description/Abstract:
Ab-initio phonon calculation for SmSeClO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Phonon
,
Pnma (62)
, and
SmSeClO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
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Dataset
10,137
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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)
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C2/c (15)
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NIMS
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