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Ab-initio phonon calculation for TmSeO3F / P2_1/c (14) / materials id 557457
Description/Abstract:
Ab-initio phonon calculation for TmSeO3F / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
P2_1/c (14)
,
Phonon
, and
TmSeO3F
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Ca2GeS4 / Pnma (62) / materials id 540773
Description/Abstract:
Ab-initio phonon calculation for Ca2GeS4 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Ca2GeS4
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Li6Br3N / Cm (8) / materials id 676650
Description/Abstract:
Ab-initio phonon calculation for Li6Br3N / Cm (8) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Cm (8)
,
Li6Br3N
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Ca3Mg(SiO4)2 / P2_1/c (14) / materials id 558209
Description/Abstract:
Ab-initio phonon calculation for Ca3Mg(SiO4)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
Ca3Mg(SiO4)2
,
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 Sc2S3 / C2/m (12) / materials id 684969
Description/Abstract:
Ab-initio phonon calculation for Sc2S3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
C2/m (12)
,
Phonon
, and
Sc2S3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Li6Y(BO3)3 / P2_1/c (14) / materials id 14704
Description/Abstract:
Ab-initio phonon calculation for Li6Y(BO3)3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
Li6Y(BO3)3
,
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 PbI2 / P3m1 (156) / materials id 580202
Description/Abstract:
Ab-initio phonon calculation for PbI2 / P3m1 (156) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
P3m1 (156)
,
PbI2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for KHO / Cmc2_1 (36) / materials id 626785
Description/Abstract:
Ab-initio phonon calculation for KHO / Cmc2_1 (36) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
Cmc2_1 (36)
,
KHO
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for TaSbRu / F-43m (216) / materials id 31454
Description/Abstract:
Ab-initio phonon calculation for TaSbRu / F-43m (216) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
F-43m (216)
,
Phonon
, and
TaSbRu
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Pb9(Br5O2)2 / P4/n (85) / materials id 28041
Description/Abstract:
Ab-initio phonon calculation for Pb9(Br5O2)2 / P4/n (85) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
P4/n (85)
,
Pb9(Br5O2)2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
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Type of work
Dataset
10,137
Collection
MDR phonon calculation database
10,034
Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method
103
Keyword
Phonon
10,137
P2_1/c (14)
1,072
Pnma (62)
839
C2/c (15)
599
C2/m (12)
368
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NIMS
10,137
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Dataset
10,137
Visibility
open
10,137
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
10,137
Data origin
simulation
10,034
simulations
103
Author
Atsushi Togo
10,137
Funder
MEXT
10,034
Software
VASP
10,137
phonopy
[remove]
10,137
spglib
10,137
phono3py
103