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MDR phonon calculation database
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Ab-initio phonon calculation for LaBrO / P4/nmm (129) / materials id 23023
Description/Abstract:
Ab-initio phonon calculation for LaBrO / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
LaBrO
,
P4/nmm (129)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Cd2AsCl2 / P2_1/c (14) / materials id 27776
Description/Abstract:
Ab-initio phonon calculation for Cd2AsCl2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Cd2AsCl2
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Sr5U3O14 / Pbca (61) / materials id 29743
Description/Abstract:
Ab-initio phonon calculation for Sr5U3O14 / Pbca (61) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Pbca (61)
,
Phonon
, and
Sr5U3O14
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Mg3B7ClO13 / Pca2_1 (29) / materials id 23087
Description/Abstract:
Ab-initio phonon calculation for Mg3B7ClO13 / Pca2_1 (29) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
Mg3B7ClO13
,
Pca2_1 (29)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for KRb2BiF6 / Fm-3m (225) / materials id 554941
Description/Abstract:
Ab-initio phonon calculation for KRb2BiF6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Fm-3m (225)
,
KRb2BiF6
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for K3Nb3(BO6)2 / Pmc2_1 (26) / materials id 557711
Description/Abstract:
Ab-initio phonon calculation for K3Nb3(BO6)2 / Pmc2_1 (26) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
K3Nb3(BO6)2
,
Phonon
, and
Pmc2_1 (26)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for K2Pb(SO4)2 / R-3m (166) / materials id 21099
Description/Abstract:
Ab-initio phonon calculation for K2Pb(SO4)2 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
K2Pb(SO4)2
,
Phonon
, and
R-3m (166)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for AsH6NO4 / I-42d (122) / materials id 703470
Description/Abstract:
Ab-initio phonon calculation for AsH6NO4 / I-42d (122) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
AsH6NO4
,
I-42d (122)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Rb6Si10O23 / P-62m (189) / materials id 561189
Description/Abstract:
Ab-initio phonon calculation for Rb6Si10O23 / P-62m (189) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
P-62m (189)
,
Phonon
, and
Rb6Si10O23
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
Ab-initio phonon calculation for Na4HgP2 / R-3m (166) / materials id 28591
Description/Abstract:
Ab-initio phonon calculation for Na4HgP2 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Na4HgP2
,
Phonon
, and
R-3m (166)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
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Dataset
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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C2/m (12)
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NIMS
10,034
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10,034
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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