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Ab-initio phonon calculation for AlF3 / R-3c (167) / materials id 468
Description/Abstract:
Ab-initio phonon calculation for AlF3 / R-3c (167) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
AlF3
,
Phonon
, and
R-3c (167)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for AlF3 / Pm-3m (221) / materials id 8039
Description/Abstract:
Ab-initio phonon calculation for AlF3 / Pm-3m (221) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
AlF3
,
Phonon
, and
Pm-3m (221)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for AlF3 / P4/nmm (129) / materials id 1323
Description/Abstract:
Ab-initio phonon calculation for AlF3 / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
AlF3
,
P4/nmm (129)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for AlF3 / Cmcm (63) / materials id 559871
Description/Abstract:
Ab-initio phonon calculation for AlF3 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
AlF3
,
Cmcm (63)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
18/05/2023
Ab-initio phonon calculation for AlF3 / P4/mbm (127) / materials id 555026
Description/Abstract:
Ab-initio phonon calculation for AlF3 / P4/mbm (127) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
AlF3
,
P4/mbm (127)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
18/05/2023
XAFS spectrum of Aluminum fluoride
Description/Abstract:
This dataset consists of X-ray absorption fine structure (XAFS) spectra at F K-edge of Aluminum fluoride measured at Ritsumeikan-SR BL-2,...
Keyword:
AlF3
,
Aluminum fluoride
,
BL-2
,
F K-edge
,
Fluoride
,
Ritsumeikan-SR
,
XAFS
, and
collection - MDR XAFS DB
Resource Type:
Dataset
Data origin:
experiments
Date Uploaded:
08/06/2022
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Dataset
6
Collection
MDR phonon calculation database
5
MDR XAFS DB
1
Keyword
AlF3
[remove]
6
Phonon
5
Aluminum fluoride
1
BL-2
1
Cmcm (63)
1
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Publisher
NIMS
5
Resource type
Dataset
6
Visibility
open
6
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
5
Creative Commons BY-NC-SA Attribution-NonCommercial-ShareAlike 4.0 International
1
Data origin
simulation
5
experiments
1
Characterization methods
spectroscopy -- x-ray absorption spectroscopy
1
Author
Atsushi Togo
5
Instrument manufacturer
Ritsumeikan SR Center
1
Instrument managing organization
Ritsumeikan University
1
Instrument managing sub organization
Ritsumeikan SR Center
1
Structural feature category
https://matvoc.nims.go.jp/entity/Q686
1
Funder
MEXT
5
Software
VASP
5
phonopy
5
spglib
5