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Ab-initio phonon calculation for Ba2CaI6 / P4_2/mnm (136) / materials id 753731
Description/Abstract:
Ab-initio phonon calculation for Ba2CaI6 / P4_2/mnm (136) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
Ba2CaI6
,
P4_2/mnm (136)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Ba2CaI6 / P321 (150) / materials id 867953
Description/Abstract:
Ab-initio phonon calculation for Ba2CaI6 / P321 (150) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Ba2CaI6
,
P321 (150)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Ba2CaI6 / P2_1/c (14) / materials id 766301
Description/Abstract:
Ab-initio phonon calculation for Ba2CaI6 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Ba2CaI6
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
23/05/2023
Ab-initio phonon calculation for Ba2CaI6 / P2_1/c (14) / materials id 756725
Description/Abstract:
Ab-initio phonon calculation for Ba2CaI6 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Ba2CaI6
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
18/05/2023
Ab-initio phonon calculation for Ba2CaI6 / Pbcn (60) / materials id 766340
Description/Abstract:
Ab-initio phonon calculation for Ba2CaI6 / Pbcn (60) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Ba2CaI6
,
Pbcn (60)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
17/05/2023
Ab-initio phonon calculation for Ba2CaI6 / P2_1/c (14) / materials id 766343
Description/Abstract:
Ab-initio phonon calculation for Ba2CaI6 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Ba2CaI6
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
17/05/2023
Ab-initio phonon calculation for Ba2CaI6 / P-4b2 (117) / materials id 766351
Description/Abstract:
Ab-initio phonon calculation for Ba2CaI6 / P-4b2 (117) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Ba2CaI6
,
P-4b2 (117)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
16/05/2023
Ab-initio phonon calculation for Ba2CaI6 / P2_1/c (14) / materials id 766288
Description/Abstract:
Ab-initio phonon calculation for Ba2CaI6 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Ba2CaI6
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
16/05/2023
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8
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MDR phonon calculation database
8
Keyword
Ba2CaI6
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8
Phonon
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P2_1/c (14)
4
P-4b2 (117)
1
P321 (150)
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NIMS
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8
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
8
Data origin
simulation
8
Author
Atsushi Togo
8
Funder
MEXT
8
Software
VASP
8
phonopy
8
spglib
8