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MDR phonon calculation database
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Ab-initio phonon calculation for Li2ZrF6 / P2_1/c (14) / materials id 542219
Description/Abstract:
Ab-initio phonon calculation for Li2ZrF6 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Li2ZrF6
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for RbIO3 / R3m (160) / materials id 27193
Description/Abstract:
Ab-initio phonon calculation for RbIO3 / R3m (160) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
Phonon
,
R3m (160)
, and
RbIO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Ba4Ta2O9 / P-3c1 (165) / materials id 769394
Description/Abstract:
Ab-initio phonon calculation for Ba4Ta2O9 / P-3c1 (165) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Ba4Ta2O9
,
P-3c1 (165)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Tb2TeO2 / I4/mmm (139) / materials id 16036
Description/Abstract:
Ab-initio phonon calculation for Tb2TeO2 / I4/mmm (139) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
I4/mmm (139)
,
Phonon
, and
Tb2TeO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Na3SbSe4 / I-43m (217) / materials id 8703
Description/Abstract:
Ab-initio phonon calculation for Na3SbSe4 / I-43m (217) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
I-43m (217)
,
Na3SbSe4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for BiBPbO4 / P2_1/c (14) / materials id 556601
Description/Abstract:
Ab-initio phonon calculation for BiBPbO4 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
BiBPbO4
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for CaF2 / Fm-3m (225) / materials id 2741
Description/Abstract:
Ab-initio phonon calculation for CaF2 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
CaF2
,
Fm-3m (225)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Cs3PSe4 / Pnma (62) / materials id 583193
Description/Abstract:
Ab-initio phonon calculation for Cs3PSe4 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Cs3PSe4
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for NaCaSiHO4 / P2_1 (4) / materials id 634418
Description/Abstract:
Ab-initio phonon calculation for NaCaSiHO4 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
NaCaSiHO4
,
P2_1 (4)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Cd4As2I3 / Pa-3 (205) / materials id 27528
Description/Abstract:
Ab-initio phonon calculation for Cd4As2I3 / Pa-3 (205) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Cd4As2I3
,
Pa-3 (205)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
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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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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