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Ab-initio phonon calculation for KLi6TaO6 / R-3m (166) / materials id 9059
Description/Abstract:
Ab-initio phonon calculation for KLi6TaO6 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
KLi6TaO6
,
Phonon
, and
R-3m (166)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Hg4Se4O9 / P2_1/c (14) / materials id 565679
Description/Abstract:
Ab-initio phonon calculation for Hg4Se4O9 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Hg4Se4O9
,
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 Rb2In2Sb3 / P2_1/c (14) / materials id 21760
Description/Abstract:
Ab-initio phonon calculation for Rb2In2Sb3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
P2_1/c (14)
,
Phonon
, and
Rb2In2Sb3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Rb2TlInF6 / Fm-3m (225) / materials id 989532
Description/Abstract:
Ab-initio phonon calculation for Rb2TlInF6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Fm-3m (225)
,
Phonon
, and
Rb2TlInF6
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for MgIn2O4 / Imma (74) / materials id 676338
Description/Abstract:
Ab-initio phonon calculation for MgIn2O4 / Imma (74) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Imma (74)
,
MgIn2O4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for AlTlBr4 / P2/c (13) / materials id 567878
Description/Abstract:
Ab-initio phonon calculation for AlTlBr4 / P2/c (13) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
AlTlBr4
,
P2/c (13)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for RbMgCl3 / P6_3/mmc (194) / materials id 27208
Description/Abstract:
Ab-initio phonon calculation for RbMgCl3 / P6_3/mmc (194) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
P6_3/mmc (194)
,
Phonon
, and
RbMgCl3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Ca2SiH2O5 / Pbca (61) / materials id 541431
Description/Abstract:
Ab-initio phonon calculation for Ca2SiH2O5 / Pbca (61) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Ca2SiH2O5
,
Pbca (61)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Cu2PbO2 / C2/c (15) / materials id 29396
Description/Abstract:
Ab-initio phonon calculation for Cu2PbO2 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
C2/c (15)
,
Cu2PbO2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Rb5Ta(TlAs2)2 / Pnma (62) / materials id 570566
Description/Abstract:
Ab-initio phonon calculation for Rb5Ta(TlAs2)2 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
Phonon
,
Pnma (62)
, and
Rb5Ta(TlAs2)2
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)
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10,137
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Creative Commons BY Attribution 4.0 International
10,137
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simulation
10,034
simulations
103
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Atsushi Togo
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10,137
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MEXT
10,034
Software
VASP
10,137
phonopy
10,137
spglib
10,137
phono3py
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