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Ab-initio phonon calculation for CaSO4 / P6_222 (180) / materials id 3082
Description/Abstract:
Ab-initio phonon calculation for CaSO4 / P6_222 (180) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
CaSO4
,
P6_222 (180)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for CaSO4 / Cmcm (63) / materials id 4406
Description/Abstract:
Ab-initio phonon calculation for CaSO4 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
CaSO4
,
Cmcm (63)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
18/05/2023
Ab-initio phonon calculation for CaSO4 / P2_1/c (14) / materials id 12372
Description/Abstract:
Ab-initio phonon calculation for CaSO4 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
CaSO4
,
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 CaSO4 / P6_422 (181) / materials id 556372
Description/Abstract:
Ab-initio phonon calculation for CaSO4 / P6_422 (181) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
CaSO4
,
P6_422 (181)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
16/05/2023
XAFS spectrum of Calcium sulfate
Description/Abstract:
This dataset consists of X-ray absorption fine structure (XAFS) spectra at S K-edge of Calcium sulfate measured at Photon Factory BL-9A, ...
Keyword:
BL-9A
,
CaSO4
,
Calcium sulfate
,
Photon Factory
,
S K-edge
,
Si(111)
,
Sulfate
,
XAFS
, and
collection - MDR XAFS DB
Resource Type:
Dataset
Data origin:
experiments
Date Uploaded:
08/07/2022
XAFS spectrum of Calcium sulfate
Description/Abstract:
This dataset consists of X-ray absorption fine structure (XAFS) spectra at Ca K-edge of Calcium sulfate measured at Ritsumeikan-SR BL-10,...
Keyword:
BL-10
,
Ca K-edge
,
CaSO4
,
Calcium sulfate
,
Ritsumeikan-SR
,
Sulfate
,
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
4
MDR XAFS DB
2
Keyword
CaSO4
[remove]
6
Phonon
4
Calcium sulfate
2
Sulfate
2
XAFS
2
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Keywords
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Publisher
NIMS
4
Resource type
Dataset
6
Visibility
open
6
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
4
Creative Commons BY-NC-SA Attribution-NonCommercial-ShareAlike 4.0 International
2
Data origin
simulation
4
experiments
2
Characterization methods
spectroscopy -- x-ray absorption spectroscopy
2
Author
Atsushi Togo
4
Instrument manufacturer
Photon Factory
1
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
2
Funder
MEXT
4
Software
VASP
4
phonopy
4
spglib
4