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MDR phonon calculation database
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Ab-initio phonon calculation for RbEr2Cu3Se5 / Cmcm (63) / materials id 16884
Description/Abstract:
Ab-initio phonon calculation for RbEr2Cu3Se5 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Cmcm (63)
,
Phonon
, and
RbEr2Cu3Se5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Rb2ZrO3 / Cmc2_1 (36) / materials id 756156
Description/Abstract:
Ab-initio phonon calculation for Rb2ZrO3 / Cmc2_1 (36) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Cmc2_1 (36)
,
Phonon
, and
Rb2ZrO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Rb3Sb5O14 / Pbam (55) / materials id 556234
Description/Abstract:
Ab-initio phonon calculation for Rb3Sb5O14 / Pbam (55) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Pbam (55)
,
Phonon
, and
Rb3Sb5O14
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for LiCuCO3 / Ibca (73) / materials id 752638
Description/Abstract:
Ab-initio phonon calculation for LiCuCO3 / Ibca (73) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Ibca (73)
,
LiCuCO3
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Ba4LiNb3O12 / Pnma (62) / materials id 774715
Description/Abstract:
Ab-initio phonon calculation for Ba4LiNb3O12 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Ba4LiNb3O12
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Pb2SO5 / C2/m (12) / materials id 21497
Description/Abstract:
Ab-initio phonon calculation for Pb2SO5 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
C2/m (12)
,
Pb2SO5
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for TeHO3 / Pna2_1 (33) / materials id 625654
Description/Abstract:
Ab-initio phonon calculation for TeHO3 / Pna2_1 (33) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Phonon
,
Pna2_1 (33)
, and
TeHO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Ba2SrI6 / P2_1/c (14) / materials id 756202
Description/Abstract:
Ab-initio phonon calculation for Ba2SrI6 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Ba2SrI6
,
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 Ca2Ga2Si(HO4)2 / I-4 (82) / materials id 760729
Description/Abstract:
Ab-initio phonon calculation for Ca2Ga2Si(HO4)2 / I-4 (82) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
Ca2Ga2Si(HO4)2
,
I-4 (82)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for DyHO2 / Pmn2_1 (31) / materials id 777422
Description/Abstract:
Ab-initio phonon calculation for DyHO2 / Pmn2_1 (31) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
DyHO2
,
Phonon
, and
Pmn2_1 (31)
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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Publisher
NIMS
10,034
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Dataset
10,034
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open
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