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Ab-initio phonon calculation for CaCO3 / Pnma (62) / materials id 553939
Description/Abstract:
Ab-initio phonon calculation for CaCO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
CaCO3
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for CaCO3 / C2 (5) / materials id 561412
Description/Abstract:
Ab-initio phonon calculation for CaCO3 / C2 (5) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw ...
Keyword:
C2 (5)
,
CaCO3
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for CaCO3 / Pnma (62) / materials id 4626
Description/Abstract:
Ab-initio phonon calculation for CaCO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
CaCO3
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
23/05/2023
Ab-initio phonon calculation for CaCO3 / R-3c (167) / materials id 3953
Description/Abstract:
Ab-initio phonon calculation for CaCO3 / R-3c (167) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
CaCO3
,
Phonon
, and
R-3c (167)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
18/05/2023
XAFS spectrum of Calcium carbonate
Description/Abstract:
This dataset consists of X-ray absorption fine structure (XAFS) spectra at Ca K-edge of Calcium carbonate measured at Ritsumeikan-SR BL-1...
Keyword:
BL-10
,
Ca K-edge
,
CaCO3
,
Calcium carbonate
,
Carbonate
,
Ritsumeikan-SR
,
XAFS
, and
collection - MDR XAFS DB
Resource Type:
Dataset
Data origin:
experiments
Date Uploaded:
08/06/2022
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5
Collection
MDR phonon calculation database
4
MDR XAFS DB
1
Keyword
CaCO3
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5
Phonon
4
Pnma (62)
2
BL-10
1
C2 (5)
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Publisher
NIMS
4
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Dataset
5
Visibility
open
5
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Creative Commons BY Attribution 4.0 International
4
Creative Commons BY-NC-SA Attribution-NonCommercial-ShareAlike 4.0 International
1
Data origin
simulation
4
experiments
1
Characterization methods
spectroscopy -- x-ray absorption spectroscopy
1
Author
Atsushi Togo
4
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
4
Software
VASP
4
phonopy
4
spglib
4