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1.
PoLyInfo Conceptual Schema Version 1.0
Description/Abstract:
'PoLyInfo Conceptual Schema' is a machine-readable schema necessary to express polymer knowledge using the concept classes, predicates, a...
Keyword:
Conceptual schema
,
PoLyInfo
,
Polymer chemistry knowledge
,
ShEx
, and
collection - PoLyInfo Knowledge
Resource Type:
Dataset
Data origin:
others
Author:
Masashi Ishii
and
Koichi Sakamoto
Date Uploaded:
27/03/2024
2.
PoLyInfo Ontology Version 1.0
Description/Abstract:
This 'PoLyInfo Ontology' summarizes the concept classes, predicates, instances, etc. necessary for machine-readable representation of the...
Keyword:
BFO
,
Ontology
,
PoLyInfo
,
Polymer chemistry knowledge
, and
collection - PoLyInfo Knowledge
Resource Type:
Dataset
Data origin:
others
Author:
Masashi Ishii
and
Koichi Sakamoto
Date Uploaded:
25/03/2024
3.
Phono3py input data to calculate lattice thermal conductvities for wurtzite-CuBr
Description/Abstract:
Phono3py input data used to calculate the lattice thermal conductivities of wurtzite-CuBr in Fig.17 of the paper https://doi.org/10.7566/...
Keyword:
Phonon
and
wurtzite-CuBr
Resource Type:
Dataset
Data origin:
simulations
Author:
Atsushi Togo
Date Uploaded:
28/01/2024
4.
Phono3py input data to calculate lattice thermal conductvities for rocksalt-CaS
Description/Abstract:
Forces and parameters required for non-analytical term correction (Born effective charges and dielectric constants) were calculated using...
Keyword:
Phonon
and
rocksalt-CaS
Resource Type:
Dataset
Data origin:
simulations
Author:
Atsushi Togo
Date Uploaded:
28/01/2024
5.
Phono3py input data to calculate lattice thermal conductvities for wurtzite-ZnS
Description/Abstract:
Forces and parameters required for non-analytical term correction (Born effective charges and dielectric constants) were calculated using...
Keyword:
Phonon
and
wurtzite-ZnS
Resource Type:
Dataset
Data origin:
simulations
Author:
Atsushi Togo
Date Uploaded:
28/01/2024
6.
Phono3py input data to calculate lattice thermal conductvities for zincblende-AlN
Description/Abstract:
Phono3py input data used to calculate the lattice thermal conductivities of zincblende-AlN in Fig.17 of the paper https://doi.org/10.7566...
Keyword:
Phonon
and
zincblende-AlN
Resource Type:
Dataset
Data origin:
simulations
Author:
Atsushi Togo
Date Uploaded:
28/01/2024
7.
Phono3py input data to calculate lattice thermal conductvities for zincblende-CuCl
Description/Abstract:
Forces and parameters required for non-analytical term correction (Born effective charges and dielectric constants) were calculated using...
Keyword:
Phonon
and
zincblende-CuCl
Resource Type:
Dataset
Data origin:
simulations
Author:
Atsushi Togo
Date Uploaded:
28/01/2024
8.
Phono3py input data to calculate lattice thermal conductvities for zincblende-AgI
Description/Abstract:
Forces and parameters required for non-analytical term correction (Born effective charges and dielectric constants) were calculated using...
Keyword:
Phonon
and
zincblende-AgI
Resource Type:
Dataset
Data origin:
simulations
Author:
Atsushi Togo
Date Uploaded:
28/01/2024
9.
Phono3py input data to calculate lattice thermal conductvities for rocksalt-LiBr
Description/Abstract:
Forces and parameters required for non-analytical term correction (Born effective charges and dielectric constants) were calculated using...
Keyword:
Phonon
and
rocksalt-LiBr
Resource Type:
Dataset
Data origin:
simulations
Author:
Atsushi Togo
Date Uploaded:
28/01/2024
10.
Phono3py input data to calculate lattice thermal conductvities for wurtzite-CdS
Description/Abstract:
Forces and parameters required for non-analytical term correction (Born effective charges and dielectric constants) were calculated using...
Keyword:
Phonon
and
wurtzite-CdS
Resource Type:
Dataset
Data origin:
simulations
Author:
Atsushi Togo
Date Uploaded:
28/01/2024
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MDR phonon calculation database
10,034
Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method
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Phonon
10,137
P2_1/c (14)
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10,144
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spectroscopy -- x-ray photoelectron spectroscopy
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Koichi Sakamoto
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Masashi Ishii
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SUMIYA, Masatomo
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Akira Suzuki
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Rikenkeiki
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MEXT
10,034
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VASP
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phonopy
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spglib
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