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MDR phonon calculation database
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Ab-initio phonon calculation for CaAlH5 / P2_12_12_1 (19) / materials id 654956
Description/Abstract:
Ab-initio phonon calculation for CaAlH5 / P2_12_12_1 (19) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
CaAlH5
,
P2_12_12_1 (19)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Li3BiS3 / Pna2_1 (33) / materials id 753520
Description/Abstract:
Ab-initio phonon calculation for Li3BiS3 / Pna2_1 (33) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Li3BiS3
,
Phonon
, and
Pna2_1 (33)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Na3Li3Sc2F12 / Ia-3d (230) / materials id 14023
Description/Abstract:
Ab-initio phonon calculation for Na3Li3Sc2F12 / Ia-3d (230) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
Ia-3d (230)
,
Na3Li3Sc2F12
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Ca4Bi2O / I4/mmm (139) / materials id 551873
Description/Abstract:
Ab-initio phonon calculation for Ca4Bi2O / I4/mmm (139) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Ca4Bi2O
,
I4/mmm (139)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Ga2HgS4 / I-4 (82) / materials id 4809
Description/Abstract:
Ab-initio phonon calculation for Ga2HgS4 / I-4 (82) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Ga2HgS4
,
I-4 (82)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for KAuF4 / I4/mcm (140) / materials id 5309
Description/Abstract:
Ab-initio phonon calculation for KAuF4 / I4/mcm (140) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
I4/mcm (140)
,
KAuF4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Na2Si2O5 / P2_1/c (14) / materials id 556423
Description/Abstract:
Ab-initio phonon calculation for Na2Si2O5 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Na2Si2O5
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Pr3Si2S8Cl / C2/c (15) / materials id 556179
Description/Abstract:
Ab-initio phonon calculation for Pr3Si2S8Cl / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
C2/c (15)
,
Phonon
, and
Pr3Si2S8Cl
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for YbB4O7 / Pmn2_1 (31) / materials id 752484
Description/Abstract:
Ab-initio phonon calculation for YbB4O7 / Pmn2_1 (31) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Phonon
,
Pmn2_1 (31)
, and
YbB4O7
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Cd3(AsO4)2 / P2_1/c (14) / materials id 13602
Description/Abstract:
Ab-initio phonon calculation for Cd3(AsO4)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
Cd3(AsO4)2
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for CsRb2SiF7 / P4/mbm (127) / materials id 7380
Description/Abstract:
Ab-initio phonon calculation for CsRb2SiF7 / P4/mbm (127) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
CsRb2SiF7
,
P4/mbm (127)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for KAlSiO4 / P6_3 (173) / materials id 8355
Description/Abstract:
Ab-initio phonon calculation for KAlSiO4 / P6_3 (173) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
KAlSiO4
,
P6_3 (173)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for HoPtF7 / P2_1/c (14) / materials id 17651
Description/Abstract:
Ab-initio phonon calculation for HoPtF7 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
HoPtF7
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for SiO2 / Cmcm (63) / materials id 600039
Description/Abstract:
Ab-initio phonon calculation for SiO2 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Cmcm (63)
,
Phonon
, and
SiO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for KAlH2CO5 / Cmcm (63) / materials id 644285
Description/Abstract:
Ab-initio phonon calculation for KAlH2CO5 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Cmcm (63)
,
KAlH2CO5
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Ba2CaI6 / P4_2/mnm (136) / materials id 753731
Description/Abstract:
Ab-initio phonon calculation for Ba2CaI6 / P4_2/mnm (136) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
Ba2CaI6
,
P4_2/mnm (136)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for CsBe2BO3F2 / R32 (155) / materials id 553342
Description/Abstract:
Ab-initio phonon calculation for CsBe2BO3F2 / R32 (155) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
CsBe2BO3F2
,
Phonon
, and
R32 (155)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Ba2Ti6N2O11 / Cm (8) / materials id 776466
Description/Abstract:
Ab-initio phonon calculation for Ba2Ti6N2O11 / Cm (8) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Ba2Ti6N2O11
,
Cm (8)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Na2Si2O5 / P2_1/c (14) / materials id 3193
Description/Abstract:
Ab-initio phonon calculation for Na2Si2O5 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Na2Si2O5
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for DyHO2 / Pnma (62) / materials id 755659
Description/Abstract:
Ab-initio phonon calculation for DyHO2 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
DyHO2
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
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10,034
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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