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MDR phonon calculation database
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Ab-initio phonon calculation for Na6Zn3P4H6O19 / P2_13 (198) / materials id 24507
Description/Abstract:
Ab-initio phonon calculation for Na6Zn3P4H6O19 / P2_13 (198) Phonon band structure, phonon DOS, thermal properties at constant volume, an...
Keyword:
Na6Zn3P4H6O19
,
P2_13 (198)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Yb(Na5Sn6)2 / I-43m (217) / materials id 18062
Description/Abstract:
Ab-initio phonon calculation for Yb(Na5Sn6)2 / I-43m (217) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
I-43m (217)
,
Phonon
, and
Yb(Na5Sn6)2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for K5Nb4O12F / P2_1/c (14) / materials id 6245
Description/Abstract:
Ab-initio phonon calculation for K5Nb4O12F / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
K5Nb4O12F
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for SrHfO3 / I4/mcm (140) / materials id 3721
Description/Abstract:
Ab-initio phonon calculation for SrHfO3 / I4/mcm (140) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
I4/mcm (140)
,
Phonon
, and
SrHfO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Rb2Sb4O11 / C2/m (12) / materials id 558023
Description/Abstract:
Ab-initio phonon calculation for Rb2Sb4O11 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
C2/m (12)
,
Phonon
, and
Rb2Sb4O11
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Lu2TeO6 / P4_2/mnm (136) / materials id 756389
Description/Abstract:
Ab-initio phonon calculation for Lu2TeO6 / P4_2/mnm (136) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
Lu2TeO6
,
P4_2/mnm (136)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for BaZrF6 / Cmme (67) / materials id 8232
Description/Abstract:
Ab-initio phonon calculation for BaZrF6 / Cmme (67) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
BaZrF6
,
Cmme (67)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Mg2BiPO6 / Pnma (62) / materials id 558660
Description/Abstract:
Ab-initio phonon calculation for Mg2BiPO6 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Mg2BiPO6
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for TlI3 / Pnma (62) / materials id 28329
Description/Abstract:
Ab-initio phonon calculation for TlI3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Phonon
,
Pnma (62)
, and
TlI3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for CsAsOF4 / P2_1/c (14) / materials id 562403
Description/Abstract:
Ab-initio phonon calculation for CsAsOF4 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
CsAsOF4
,
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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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