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Ab-initio phonon calculation for Cs3LiF4 / C2/m (12) / materials id 559766
Description/Abstract:
Ab-initio phonon calculation for Cs3LiF4 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
C2/m (12)
,
Cs3LiF4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Pr2C(NO)2 / P-3m1 (164) / materials id 9497
Description/Abstract:
Ab-initio phonon calculation for Pr2C(NO)2 / P-3m1 (164) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
P-3m1 (164)
,
Phonon
, and
Pr2C(NO)2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for PtI2 / P2_1/c (14) / materials id 28319
Description/Abstract:
Ab-initio phonon calculation for PtI2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
P2_1/c (14)
,
Phonon
, and
PtI2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for LiSmO2 / P2_1/c (14) / materials id 7800
Description/Abstract:
Ab-initio phonon calculation for LiSmO2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
LiSmO2
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for RbZnH2Se2ClO6 / P2/c (13) / materials id 867129
Description/Abstract:
Ab-initio phonon calculation for RbZnH2Se2ClO6 / P2/c (13) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
P2/c (13)
,
Phonon
, and
RbZnH2Se2ClO6
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for KSeO2F / P2_1/m (11) / materials id 9205
Description/Abstract:
Ab-initio phonon calculation for KSeO2F / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
KSeO2F
,
P2_1/m (11)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for NaAlGeO4 / P2_1/c (14) / materials id 14511
Description/Abstract:
Ab-initio phonon calculation for NaAlGeO4 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
NaAlGeO4
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for CaBPO5 / P3_121 (152) / materials id 6667
Description/Abstract:
Ab-initio phonon calculation for CaBPO5 / P3_121 (152) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
CaBPO5
,
P3_121 (152)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for CaAl12O19 / P6_3/mmc (194) / materials id 28234
Description/Abstract:
Ab-initio phonon calculation for CaAl12O19 / P6_3/mmc (194) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
CaAl12O19
,
P6_3/mmc (194)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Rb2SnO3 / Cmc2_1 (36) / materials id 753798
Description/Abstract:
Ab-initio phonon calculation for Rb2SnO3 / Cmc2_1 (36) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Cmc2_1 (36)
,
Phonon
, and
Rb2SnO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
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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)
839
C2/c (15)
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NIMS
10,137
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10,137
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Creative Commons BY Attribution 4.0 International
10,137
Data origin
simulation
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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