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Ab-initio phonon calculation for MgH2 / Pbcn (60) / materials id 569051
Description/Abstract:
Ab-initio phonon calculation for MgH2 / Pbcn (60) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
MgH2
,
Pbcn (60)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
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
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Type of work
Dataset
10,137
Publication
3
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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English
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NIMS
10,137
IOP Publishing
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The Physical Society of Japan
1
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10,137
Article
3
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10,140
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
10,140
Data origin
simulation
10,034
simulations
103
Author
Atsushi Togo
[remove]
10,140
Isao Tanaka
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Terumasa Tadano
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Hiroyuki Hayashi
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Laurent Chaput
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MEXT
10,034
Software
VASP
10,137
phonopy
10,137
spglib
10,137
phono3py
103
Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
1