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Ab-initio phonon calculation for BaNaZr2F11 / I4_1/a (88) / materials id 561234
Description/Abstract:
Ab-initio phonon calculation for BaNaZr2F11 / I4_1/a (88) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
BaNaZr2F11
,
I4_1/a (88)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for CdBr2 / R-3m (166) / materials id 568722
Description/Abstract:
Ab-initio phonon calculation for CdBr2 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
CdBr2
,
Phonon
, and
R-3m (166)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for KNaZnO2 / C2/c (15) / materials id 557183
Description/Abstract:
Ab-initio phonon calculation for KNaZnO2 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
C2/c (15)
,
KNaZnO2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Na3Li3In2F12 / Ia-3d (230) / materials id 6527
Description/Abstract:
Ab-initio phonon calculation for Na3Li3In2F12 / Ia-3d (230) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
Ia-3d (230)
,
Na3Li3In2F12
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Ba3Sn2O7 / Cmcm (63) / materials id 770846
Description/Abstract:
Ab-initio phonon calculation for Ba3Sn2O7 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Ba3Sn2O7
,
Cmcm (63)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for KNa2AuO2 / Pnnm (58) / materials id 559067
Description/Abstract:
Ab-initio phonon calculation for KNa2AuO2 / Pnnm (58) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
KNa2AuO2
,
Phonon
, and
Pnnm (58)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 669340
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:
25/05/2023
Ab-initio phonon calculation for NaAl11O17 / R3m (160) / materials id 759230
Description/Abstract:
Ab-initio phonon calculation for NaAl11O17 / R3m (160) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
NaAl11O17
,
Phonon
, and
R3m (160)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Be(HO)2 / P2_12_12_1 (19) / materials id 697136
Description/Abstract:
Ab-initio phonon calculation for Be(HO)2 / P2_12_12_1 (19) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
Be(HO)2
,
P2_12_12_1 (19)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Na2BHO3 / Pnma (62) / materials id 556125
Description/Abstract:
Ab-initio phonon calculation for Na2BHO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Na2BHO3
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
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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
10,137
P2_1/c (14)
1,072
Pnma (62)
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C2/c (15)
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10,137
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10,137
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
10,137
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10,034
simulations
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Atsushi Togo
10,137
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MEXT
10,034
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VASP
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10,137
phonopy
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spglib
10,137
phono3py
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