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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
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MDR phonon calculation database
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Keyword
CaSO4
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Phonon
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Cmcm (63)
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P2_1/c (14)
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NIMS
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Creative Commons BY Attribution 4.0 International
4
Data origin
simulation
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Author
Atsushi Togo
4
Funder
MEXT
4
Software
VASP
4
phonopy
4
spglib
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