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MDR phonon calculation database
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Ab-initio phonon calculation for TiAs2O7 / P2_1/c (14) / materials id 17196
Description/Abstract:
Ab-initio phonon calculation for TiAs2O7 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
P2_1/c (14)
,
Phonon
, and
TiAs2O7
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for H2C / Pnma (62) / materials id 985782
Description/Abstract:
Ab-initio phonon calculation for H2C / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw...
Keyword:
H2C
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for NaSr3RuO6 / R-3c (167) / materials id 6233
Description/Abstract:
Ab-initio phonon calculation for NaSr3RuO6 / R-3c (167) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
NaSr3RuO6
,
Phonon
, and
R-3c (167)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Si(CuP2)4 / I4_1/a (88) / materials id 28995
Description/Abstract:
Ab-initio phonon calculation for Si(CuP2)4 / I4_1/a (88) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
I4_1/a (88)
,
Phonon
, and
Si(CuP2)4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for BaP3 / C2/m (12) / materials id 7808
Description/Abstract:
Ab-initio phonon calculation for BaP3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
BaP3
,
C2/m (12)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for K2HfF6 / P4/mnc (128) / materials id 8590
Description/Abstract:
Ab-initio phonon calculation for K2HfF6 / P4/mnc (128) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
K2HfF6
,
P4/mnc (128)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Li2SnP2O7 / C2/c (15) / materials id 27033
Description/Abstract:
Ab-initio phonon calculation for Li2SnP2O7 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
C2/c (15)
,
Li2SnP2O7
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for K2In12Se19 / R-3 (148) / materials id 21836
Description/Abstract:
Ab-initio phonon calculation for K2In12Se19 / R-3 (148) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
K2In12Se19
,
Phonon
, and
R-3 (148)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for SrLi2Ta2O7 / Cmcm (63) / materials id 558054
Description/Abstract:
Ab-initio phonon calculation for SrLi2Ta2O7 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Cmcm (63)
,
Phonon
, and
SrLi2Ta2O7
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for TbBa2SbO6 / Fm-3m (225) / materials id 6265
Description/Abstract:
Ab-initio phonon calculation for TbBa2SbO6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Fm-3m (225)
,
Phonon
, and
TbBa2SbO6
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
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Dataset
10,034
Collection
MDR phonon calculation database
[remove]
10,034
Keyword
Phonon
10,034
P2_1/c (14)
1,072
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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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