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MDR phonon calculation database
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Ab-initio phonon calculation for Sr2C(NCl)2 / C2/m (12) / materials id 567655
Description/Abstract:
Ab-initio phonon calculation for Sr2C(NCl)2 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
C2/m (12)
,
Phonon
, and
Sr2C(NCl)2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for ScSbPt / F-43m (216) / materials id 7173
Description/Abstract:
Ab-initio phonon calculation for ScSbPt / F-43m (216) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
F-43m (216)
,
Phonon
, and
ScSbPt
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for SbHO3 / I4_1/amd (141) / materials id 626182
Description/Abstract:
Ab-initio phonon calculation for SbHO3 / I4_1/amd (141) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
I4_1/amd (141)
,
Phonon
, and
SbHO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Ba2YTaO6 / I4/m (87) / materials id 12385
Description/Abstract:
Ab-initio phonon calculation for Ba2YTaO6 / I4/m (87) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Ba2YTaO6
,
I4/m (87)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for TlPb2Cl5 / P2_1/c (14) / materials id 27283
Description/Abstract:
Ab-initio phonon calculation for TlPb2Cl5 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
P2_1/c (14)
,
Phonon
, and
TlPb2Cl5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for NbTlBr4O / C2 (5) / materials id 551826
Description/Abstract:
Ab-initio phonon calculation for NbTlBr4O / C2 (5) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
C2 (5)
,
NbTlBr4O
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Hg3(ClO)2 / P2_1/c (14) / materials id 22999
Description/Abstract:
Ab-initio phonon calculation for Hg3(ClO)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Hg3(ClO)2
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Ba2HoB2ClO6 / P2_1/m (11) / materials id 558195
Description/Abstract:
Ab-initio phonon calculation for Ba2HoB2ClO6 / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
Ba2HoB2ClO6
,
P2_1/m (11)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for SnH22(Cl3O5)2 / P2_1/c (14) / materials id 554808
Description/Abstract:
Ab-initio phonon calculation for SnH22(Cl3O5)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, an...
Keyword:
P2_1/c (14)
,
Phonon
, and
SnH22(Cl3O5)2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for ZnS / P3m1 (156) / materials id 556815
Description/Abstract:
Ab-initio phonon calculation for ZnS / P3m1 (156) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
P3m1 (156)
,
Phonon
, and
ZnS
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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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
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MEXT
10,034
Software
VASP
10,034
phonopy
10,034
spglib
10,034