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Ab-initio phonon calculation for CuAs2Pb6Cl7O6 / R3 (146) / materials id 677164
Description/Abstract:
Ab-initio phonon calculation for CuAs2Pb6Cl7O6 / R3 (146) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
CuAs2Pb6Cl7O6
,
Phonon
, and
R3 (146)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for KClO3 / R3m (160) / materials id 550506
Description/Abstract:
Ab-initio phonon calculation for KClO3 / R3m (160) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
KClO3
,
Phonon
, and
R3m (160)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for LaNb3O9 / Cm (8) / materials id 757457
Description/Abstract:
Ab-initio phonon calculation for LaNb3O9 / Cm (8) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Cm (8)
,
LaNb3O9
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for La5C2Br9 / Pnma (62) / materials id 29070
Description/Abstract:
Ab-initio phonon calculation for La5C2Br9 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
La5C2Br9
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for K2PAuS4 / P2_1/m (11) / materials id 9509
Description/Abstract:
Ab-initio phonon calculation for K2PAuS4 / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
K2PAuS4
,
P2_1/m (11)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Tm2TeO2 / P-3m1 (164) / materials id 754827
Description/Abstract:
Ab-initio phonon calculation for Tm2TeO2 / P-3m1 (164) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
P-3m1 (164)
,
Phonon
, and
Tm2TeO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for SrCO3 / Pnma (62) / materials id 3822
Description/Abstract:
Ab-initio phonon calculation for SrCO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
Phonon
,
Pnma (62)
, and
SrCO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Y3ReO8 / P2_1/c (14) / materials id 13627
Description/Abstract:
Ab-initio phonon calculation for Y3ReO8 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
P2_1/c (14)
,
Phonon
, and
Y3ReO8
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for BeCN2 / I-42d (122) / materials id 15703
Description/Abstract:
Ab-initio phonon calculation for BeCN2 / I-42d (122) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
BeCN2
,
I-42d (122)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for KScAs2(HO4)2 / C2/c (15) / materials id 695800
Description/Abstract:
Ab-initio phonon calculation for KScAs2(HO4)2 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
C2/c (15)
,
KScAs2(HO4)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
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NIMS
10,137
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10,137
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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
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10,137
spglib
10,137
phono3py
103