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MDR phonon calculation database
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Ab-initio phonon calculation for Ba5Ta2Cl2O9 / P6_3/mmc (194) / materials id 559378
Description/Abstract:
Ab-initio phonon calculation for Ba5Ta2Cl2O9 / P6_3/mmc (194) Phonon band structure, phonon DOS, thermal properties at constant volume, a...
Keyword:
Ba5Ta2Cl2O9
,
P6_3/mmc (194)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for ScBiO3 / C2/c (15) / materials id 555769
Description/Abstract:
Ab-initio phonon calculation for ScBiO3 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
C2/c (15)
,
Phonon
, and
ScBiO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for CsCuO2 / Cmcm (63) / materials id 553310
Description/Abstract:
Ab-initio phonon calculation for CsCuO2 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Cmcm (63)
,
CsCuO2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for K2LiBO3 / C2 (5) / materials id 557632
Description/Abstract:
Ab-initio phonon calculation for K2LiBO3 / C2 (5) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
C2 (5)
,
K2LiBO3
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for CsPr(PO3)4 / P2_1/c (14) / materials id 572543
Description/Abstract:
Ab-initio phonon calculation for CsPr(PO3)4 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
CsPr(PO3)4
,
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 Ba3(BO3)2 / Pnnm (58) / materials id 779608
Description/Abstract:
Ab-initio phonon calculation for Ba3(BO3)2 / Pnnm (58) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Ba3(BO3)2
,
Phonon
, and
Pnnm (58)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for PaTlO3 / Pm-3m (221) / materials id 862832
Description/Abstract:
Ab-initio phonon calculation for PaTlO3 / Pm-3m (221) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
PaTlO3
,
Phonon
, and
Pm-3m (221)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for TlAuCl4 / C2/c (15) / materials id 28368
Description/Abstract:
Ab-initio phonon calculation for TlAuCl4 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
C2/c (15)
,
Phonon
, and
TlAuCl4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for BaErCuS3 / Cmcm (63) / materials id 14969
Description/Abstract:
Ab-initio phonon calculation for BaErCuS3 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
BaErCuS3
,
Cmcm (63)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Rb3DyO3 / C2/m (12) / materials id 756868
Description/Abstract:
Ab-initio phonon calculation for Rb3DyO3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
C2/m (12)
,
Phonon
, and
Rb3DyO3
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
[remove]
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