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MDR phonon calculation database
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Ab-initio phonon calculation for SiO2 / Pmma (51) / materials id 639695
Description/Abstract:
Ab-initio phonon calculation for SiO2 / Pmma (51) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Phonon
,
Pmma (51)
, and
SiO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Ca3BCNCl2 / Pnma (62) / materials id 649453
Description/Abstract:
Ab-initio phonon calculation for Ca3BCNCl2 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Ca3BCNCl2
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for NaZnAsO4 / P2_1/c (14) / materials id 14901
Description/Abstract:
Ab-initio phonon calculation for NaZnAsO4 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
NaZnAsO4
,
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 K2HgO2 / I4/mmm (139) / materials id 5860
Description/Abstract:
Ab-initio phonon calculation for K2HgO2 / I4/mmm (139) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
I4/mmm (139)
,
K2HgO2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Ca2BClO3 / P2_1/c (14) / materials id 554263
Description/Abstract:
Ab-initio phonon calculation for Ca2BClO3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Ca2BClO3
,
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 RbSmO2 / R-3m (166) / materials id 7974
Description/Abstract:
Ab-initio phonon calculation for RbSmO2 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Phonon
,
R-3m (166)
, and
RbSmO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for SmSeClO3 / Pnma (62) / materials id 554063
Description/Abstract:
Ab-initio phonon calculation for SmSeClO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Phonon
,
Pnma (62)
, and
SmSeClO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for NaGe / P2_1/c (14) / materials id 29657
Description/Abstract:
Ab-initio phonon calculation for NaGe / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
NaGe
,
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 H4IN / Imm2 (44) / materials id 34381
Description/Abstract:
Ab-initio phonon calculation for H4IN / Imm2 (44) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
H4IN
,
Imm2 (44)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Li5GaO4 / Pbca (61) / materials id 4657
Description/Abstract:
Ab-initio phonon calculation for Li5GaO4 / Pbca (61) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Li5GaO4
,
Pbca (61)
, 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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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