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Ab-initio phonon calculation for K2PbO3 / Pnma (62) / materials id 504935
Description/Abstract:
Ab-initio phonon calculation for K2PbO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
K2PbO3
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for HfO2 / P2_1/c (14) / materials id 352
Description/Abstract:
Ab-initio phonon calculation for HfO2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
HfO2
,
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 Sr5Ta4O15 / P-3m1 (164) / materials id 769297
Description/Abstract:
Ab-initio phonon calculation for Sr5Ta4O15 / P-3m1 (164) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
P-3m1 (164)
,
Phonon
, and
Sr5Ta4O15
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Na10Zn4O9 / C2 (5) / materials id 36165
Description/Abstract:
Ab-initio phonon calculation for Na10Zn4O9 / C2 (5) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
C2 (5)
,
Na10Zn4O9
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for GeS2 / I-42d (122) / materials id 7582
Description/Abstract:
Ab-initio phonon calculation for GeS2 / I-42d (122) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
GeS2
,
I-42d (122)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for GaCl3 / C2/m (12) / materials id 30952
Description/Abstract:
Ab-initio phonon calculation for GaCl3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
C2/m (12)
,
GaCl3
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Ba3Ti2O7 / Fmm2 (42) / materials id 770118
Description/Abstract:
Ab-initio phonon calculation for Ba3Ti2O7 / Fmm2 (42) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Ba3Ti2O7
,
Fmm2 (42)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for KGe2BO6 / P2_12_12_1 (19) / materials id 556463
Description/Abstract:
Ab-initio phonon calculation for KGe2BO6 / P2_12_12_1 (19) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
KGe2BO6
,
P2_12_12_1 (19)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for BaCa2I6 / Pc (7) / materials id 753460
Description/Abstract:
Ab-initio phonon calculation for BaCa2I6 / Pc (7) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
BaCa2I6
,
Pc (7)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for ErTa3O9 / P2_1/m (11) / materials id 756598
Description/Abstract:
Ab-initio phonon calculation for ErTa3O9 / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
ErTa3O9
,
P2_1/m (11)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
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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
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
10,137
phonopy
10,137
spglib
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10,137
phono3py
103