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61.
Ab-initio phonon calculation for KNa22C2S9ClO42 / P6_3/m (176) / materials id 23660
Description/Abstract:
Ab-initio phonon calculation for KNa22C2S9ClO42 / P6_3/m (176) Phonon band structure, phonon DOS, thermal properties at constant volume, ...
Keyword:
KNa22C2S9ClO42
,
P6_3/m (176)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
62.
Ab-initio phonon calculation for Bi9AuBr9 / P2_1/c (14) / materials id 684015
Description/Abstract:
Ab-initio phonon calculation for Bi9AuBr9 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Bi9AuBr9
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
63.
Ab-initio phonon calculation for KNd2NbO6 / C2/m (12) / materials id 558128
Description/Abstract:
Ab-initio phonon calculation for KNd2NbO6 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
C2/m (12)
,
KNd2NbO6
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
64.
Ab-initio phonon calculation for PrPtF7 / P2_1/c (14) / materials id 17446
Description/Abstract:
Ab-initio phonon calculation for PrPtF7 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
P2_1/c (14)
,
Phonon
, and
PrPtF7
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
65.
Ab-initio phonon calculation for ScTaO4 / P2/c (13) / materials id 558781
Description/Abstract:
Ab-initio phonon calculation for ScTaO4 / P2/c (13) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
P2/c (13)
,
Phonon
, and
ScTaO4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
66.
Ab-initio phonon calculation for BiOF / Pnma (62) / materials id 753360
Description/Abstract:
Ab-initio phonon calculation for BiOF / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
BiOF
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
67.
Ab-initio phonon calculation for TiCoSb / F-43m (216) / materials id 5967
Description/Abstract:
Ab-initio phonon calculation for TiCoSb / F-43m (216) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
F-43m (216)
,
Phonon
, and
TiCoSb
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
68.
Ab-initio phonon calculation for LiTlO2 / I4_1/amd (141) / materials id 8179
Description/Abstract:
Ab-initio phonon calculation for LiTlO2 / I4_1/amd (141) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
I4_1/amd (141)
,
LiTlO2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
69.
Ab-initio phonon calculation for LaYO3 / Pnma (62) / materials id 10429
Description/Abstract:
Ab-initio phonon calculation for LaYO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
LaYO3
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
70.
Ab-initio phonon calculation for Cs3H(SeO4)2 / C2/m (12) / materials id 23980
Description/Abstract:
Ab-initio phonon calculation for Cs3H(SeO4)2 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
C2/m (12)
,
Cs3H(SeO4)2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
71.
Ab-initio phonon calculation for AgBr / P2_1/m (11) / materials id 570301
Description/Abstract:
Ab-initio phonon calculation for AgBr / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
AgBr
,
P2_1/m (11)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
72.
Ab-initio phonon calculation for CaSc2O4 / Pnma (62) / materials id 4056
Description/Abstract:
Ab-initio phonon calculation for CaSc2O4 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
CaSc2O4
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
73.
Ab-initio phonon calculation for LiH3O2 / C2/m (12) / materials id 27281
Description/Abstract:
Ab-initio phonon calculation for LiH3O2 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
C2/m (12)
,
LiH3O2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
74.
Ab-initio phonon calculation for Cs4Zr3S14 / C2/c (15) / materials id 680246
Description/Abstract:
Ab-initio phonon calculation for Cs4Zr3S14 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
C2/c (15)
,
Cs4Zr3S14
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
75.
Ab-initio phonon calculation for Cs2PtF6 / P-3m1 (164) / materials id 8191
Description/Abstract:
Ab-initio phonon calculation for Cs2PtF6 / P-3m1 (164) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Cs2PtF6
,
P-3m1 (164)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
76.
Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 571667
Description/Abstract:
Ab-initio phonon calculation for CdI2 / P3m1 (156) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
CdI2
,
P3m1 (156)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
77.
Ab-initio phonon calculation for Ba3SiO5 / I4/mcm (140) / materials id 7765
Description/Abstract:
Ab-initio phonon calculation for Ba3SiO5 / I4/mcm (140) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Ba3SiO5
,
I4/mcm (140)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
78.
Ab-initio phonon calculation for BaU(SiO4)2 / Cmcm (63) / materials id 555561
Description/Abstract:
Ab-initio phonon calculation for BaU(SiO4)2 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
BaU(SiO4)2
,
Cmcm (63)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
79.
Ab-initio phonon calculation for YSeF / P2_1/m (11) / materials id 696195
Description/Abstract:
Ab-initio phonon calculation for YSeF / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
P2_1/m (11)
,
Phonon
, and
YSeF
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
80.
Ab-initio phonon calculation for MgBP(H3O4)2 / R-3c (167) / materials id 758868
Description/Abstract:
Ab-initio phonon calculation for MgBP(H3O4)2 / R-3c (167) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
MgBP(H3O4)2
,
Phonon
, and
R-3c (167)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
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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
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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
10,137
spglib
10,137
phono3py
103