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Atsushi Togo
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BaCO3
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Ab-initio phonon calculation for BaCO3 / R3m (160) / materials id 4559
Description/Abstract:
Ab-initio phonon calculation for BaCO3 / R3m (160) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
BaCO3
,
Phonon
, and
R3m (160)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
24/05/2023
Ab-initio phonon calculation for BaCO3 / P2_1 (4) / materials id 762225
Description/Abstract:
Ab-initio phonon calculation for BaCO3 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
BaCO3
,
P2_1 (4)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
18/05/2023
Ab-initio phonon calculation for BaCO3 / Pnma (62) / materials id 5504
Description/Abstract:
Ab-initio phonon calculation for BaCO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
BaCO3
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
18/05/2023
Ab-initio phonon calculation for BaCO3 / C2/m (12) / materials id 676020
Description/Abstract:
Ab-initio phonon calculation for BaCO3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
BaCO3
,
C2/m (12)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
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MDR phonon calculation database
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Keyword
BaCO3
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Phonon
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C2/m (12)
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P2_1 (4)
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Pnma (62)
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NIMS
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Atsushi Togo
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MEXT
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Software
VASP
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phonopy
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spglib
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