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Ab-initio phonon calculation for Sr2LiIn(B2O5)2 / P2_1/c (14) / materials id 14854
Description/Abstract:
Ab-initio phonon calculation for Sr2LiIn(B2O5)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, a...
Keyword:
P2_1/c (14)
,
Phonon
, and
Sr2LiIn(B2O5)2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for CsEr(NbBr3)6 / P-31c (163) / materials id 569903
Description/Abstract:
Ab-initio phonon calculation for CsEr(NbBr3)6 / P-31c (163) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
CsEr(NbBr3)6
,
P-31c (163)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for CuAg3S2 / I4_1/a (88) / materials id 644883
Description/Abstract:
Ab-initio phonon calculation for CuAg3S2 / I4_1/a (88) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
CuAg3S2
,
I4_1/a (88)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for LaBrO / P4/nmm (129) / materials id 23023
Description/Abstract:
Ab-initio phonon calculation for LaBrO / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
LaBrO
,
P4/nmm (129)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Cd2AsCl2 / P2_1/c (14) / materials id 27776
Description/Abstract:
Ab-initio phonon calculation for Cd2AsCl2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Cd2AsCl2
,
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 Sr5U3O14 / Pbca (61) / materials id 29743
Description/Abstract:
Ab-initio phonon calculation for Sr5U3O14 / Pbca (61) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Pbca (61)
,
Phonon
, and
Sr5U3O14
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Mg3B7ClO13 / Pca2_1 (29) / materials id 23087
Description/Abstract:
Ab-initio phonon calculation for Mg3B7ClO13 / Pca2_1 (29) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
Mg3B7ClO13
,
Pca2_1 (29)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for KRb2BiF6 / Fm-3m (225) / materials id 554941
Description/Abstract:
Ab-initio phonon calculation for KRb2BiF6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Fm-3m (225)
,
KRb2BiF6
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for K3Nb3(BO6)2 / Pmc2_1 (26) / materials id 557711
Description/Abstract:
Ab-initio phonon calculation for K3Nb3(BO6)2 / Pmc2_1 (26) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
K3Nb3(BO6)2
,
Phonon
, and
Pmc2_1 (26)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for K2Pb(SO4)2 / R-3m (166) / materials id 21099
Description/Abstract:
Ab-initio phonon calculation for K2Pb(SO4)2 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
K2Pb(SO4)2
,
Phonon
, and
R-3m (166)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
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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)
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C2/c (15)
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C2/m (12)
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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
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Atsushi Togo
10,137
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MEXT
10,034
Software
VASP
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10,137
phonopy
10,137
spglib
10,137
phono3py
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