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MDR phonon calculation database
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Ab-initio phonon calculation for ScGaO3 / P6_3cm (185) / materials id 769079
Description/Abstract:
Ab-initio phonon calculation for ScGaO3 / P6_3cm (185) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
P6_3cm (185)
,
Phonon
, and
ScGaO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for CaZrSi2O7 / C2 (5) / materials id 7079
Description/Abstract:
Ab-initio phonon calculation for CaZrSi2O7 / C2 (5) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
C2 (5)
,
CaZrSi2O7
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for SrGa2(SiO4)2 / P2_1/c (14) / materials id 14235
Description/Abstract:
Ab-initio phonon calculation for SrGa2(SiO4)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
P2_1/c (14)
,
Phonon
, and
SrGa2(SiO4)2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Pr3CuGeSe7 / P6_3 (173) / materials id 571347
Description/Abstract:
Ab-initio phonon calculation for Pr3CuGeSe7 / P6_3 (173) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
P6_3 (173)
,
Phonon
, and
Pr3CuGeSe7
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Tb2BaZnO5 / Pnma (62) / materials id 18084
Description/Abstract:
Ab-initio phonon calculation for Tb2BaZnO5 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Phonon
,
Pnma (62)
, and
Tb2BaZnO5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Sn2Bi2O7 / Fd-3m (227) / materials id 23372
Description/Abstract:
Ab-initio phonon calculation for Sn2Bi2O7 / Fd-3m (227) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Fd-3m (227)
,
Phonon
, and
Sn2Bi2O7
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Cs3YO3 / C2/m (12) / materials id 755541
Description/Abstract:
Ab-initio phonon calculation for Cs3YO3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
C2/m (12)
,
Cs3YO3
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for LiMgN / Pnma (62) / materials id 30156
Description/Abstract:
Ab-initio phonon calculation for LiMgN / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
LiMgN
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for LiTl2GaF6 / Fm-3m (225) / materials id 989577
Description/Abstract:
Ab-initio phonon calculation for LiTl2GaF6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Fm-3m (225)
,
LiTl2GaF6
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for TmCuS2 / Pnma (62) / materials id 12455
Description/Abstract:
Ab-initio phonon calculation for TmCuS2 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Phonon
,
Pnma (62)
, and
TmCuS2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
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10,034
Collection
MDR phonon calculation database
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10,034
Keyword
Phonon
10,034
P2_1/c (14)
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Pnma (62)
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C2/c (15)
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NIMS
10,034
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Dataset
10,034
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open
10,034
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
10,034
Data origin
simulation
10,034
Author
Atsushi Togo
10,034
Funder
MEXT
10,034
Software
VASP
10,034
phonopy
10,034
spglib
10,034