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MDR phonon calculation database
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Ab-initio phonon calculation for ErPS4 / I4_1/acd (142) / materials id 5036
Description/Abstract:
Ab-initio phonon calculation for ErPS4 / I4_1/acd (142) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
ErPS4
,
I4_1/acd (142)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for BaHo2ZnO5 / Pnma (62) / materials id 6501
Description/Abstract:
Ab-initio phonon calculation for BaHo2ZnO5 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
BaHo2ZnO5
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for CaClF / P4/nmm (129) / materials id 27546
Description/Abstract:
Ab-initio phonon calculation for CaClF / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
CaClF
,
P4/nmm (129)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Tm2TeO6 / P2_12_12_1 (19) / materials id 780172
Description/Abstract:
Ab-initio phonon calculation for Tm2TeO6 / P2_12_12_1 (19) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
P2_12_12_1 (19)
,
Phonon
, and
Tm2TeO6
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for BaTe2F10 / C2/c (15) / materials id 29177
Description/Abstract:
Ab-initio phonon calculation for BaTe2F10 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
BaTe2F10
,
C2/c (15)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for SbSI / Pnma (62) / materials id 23041
Description/Abstract:
Ab-initio phonon calculation for SbSI / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Phonon
,
Pnma (62)
, and
SbSI
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for CsReO4 / Pnma (62) / materials id 17621
Description/Abstract:
Ab-initio phonon calculation for CsReO4 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
CsReO4
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for TmBiO3 / R3c (161) / materials id 754323
Description/Abstract:
Ab-initio phonon calculation for TmBiO3 / R3c (161) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Phonon
,
R3c (161)
, and
TmBiO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Ag2PdCl4 / Cmce (64) / materials id 28557
Description/Abstract:
Ab-initio phonon calculation for Ag2PdCl4 / Cmce (64) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Ag2PdCl4
,
Cmce (64)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for K2ReI6 / P2_1/c (14) / materials id 30216
Description/Abstract:
Ab-initio phonon calculation for K2ReI6 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
K2ReI6
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
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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)
599
C2/m (12)
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Publisher
NIMS
10,034
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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