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MDR phonon calculation database
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Ab-initio phonon calculation for FeP4 / C2/c (15) / materials id 570553
Description/Abstract:
Ab-initio phonon calculation for FeP4 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
C2/c (15)
,
FeP4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Ca2BrN / R-3m (166) / materials id 23009
Description/Abstract:
Ab-initio phonon calculation for Ca2BrN / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Ca2BrN
,
Phonon
, and
R-3m (166)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Ca3TiBe2Si2(As3O10)2 / P-3c1 (165) / materials id 558370
Description/Abstract:
Ab-initio phonon calculation for Ca3TiBe2Si2(As3O10)2 / P-3c1 (165) Phonon band structure, phonon DOS, thermal properties at constant vol...
Keyword:
Ca3TiBe2Si2(As3O10)2
,
P-3c1 (165)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Cs2SeCl6 / Fm-3m (225) / materials id 27830
Description/Abstract:
Ab-initio phonon calculation for Cs2SeCl6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Cs2SeCl6
,
Fm-3m (225)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for SnF4 / I4/mmm (139) / materials id 2706
Description/Abstract:
Ab-initio phonon calculation for SnF4 / I4/mmm (139) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
I4/mmm (139)
,
Phonon
, and
SnF4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Rh2S3 / R-3c (167) / materials id 974381
Description/Abstract:
Ab-initio phonon calculation for Rh2S3 / R-3c (167) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Phonon
,
R-3c (167)
, and
Rh2S3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for SiO2 / P6_422 (181) / materials id 10851
Description/Abstract:
Ab-initio phonon calculation for SiO2 / P6_422 (181) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
P6_422 (181)
,
Phonon
, and
SiO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Sr(Li2P)2 / R-3m (166) / materials id 570097
Description/Abstract:
Ab-initio phonon calculation for Sr(Li2P)2 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Phonon
,
R-3m (166)
, and
Sr(Li2P)2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for TlF / Fm-3m (225) / materials id 2175
Description/Abstract:
Ab-initio phonon calculation for TlF / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
Fm-3m (225)
,
Phonon
, and
TlF
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for GaCl2 / Pnna (52) / materials id 568848
Description/Abstract:
Ab-initio phonon calculation for GaCl2 / Pnna (52) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
GaCl2
,
Phonon
, and
Pnna (52)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
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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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Publisher
NIMS
10,034
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Dataset
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