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Ab-initio phonon calculation for BaNaP3H3(NO2)3 / C2/m (12) / materials id 866302
Description/Abstract:
Ab-initio phonon calculation for BaNaP3H3(NO2)3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
BaNaP3H3(NO2)3
,
C2/m (12)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for NaLi3GeO4 / I4_1/a (88) / materials id 561254
Description/Abstract:
Ab-initio phonon calculation for NaLi3GeO4 / I4_1/a (88) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
I4_1/a (88)
,
NaLi3GeO4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for CdI2 / P-3m1 (164) / materials id 567442
Description/Abstract:
Ab-initio phonon calculation for CdI2 / P-3m1 (164) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
CdI2
,
P-3m1 (164)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for SrCa(CO3)2 / Pmc2_1 (26) / materials id 559653
Description/Abstract:
Ab-initio phonon calculation for SrCa(CO3)2 / Pmc2_1 (26) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
Phonon
,
Pmc2_1 (26)
, and
SrCa(CO3)2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for OsO4 / C2/c (15) / materials id 540783
Description/Abstract:
Ab-initio phonon calculation for OsO4 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
C2/c (15)
,
OsO4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for CaCO3 / C2 (5) / materials id 561412
Description/Abstract:
Ab-initio phonon calculation for CaCO3 / C2 (5) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw ...
Keyword:
C2 (5)
,
CaCO3
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Mg(IO3)2 / P2_1/c (14) / materials id 771040
Description/Abstract:
Ab-initio phonon calculation for Mg(IO3)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Mg(IO3)2
,
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 SiO2 / Cmcm (63) / materials id 600004
Description/Abstract:
Ab-initio phonon calculation for SiO2 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Cmcm (63)
,
Phonon
, and
SiO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for W6CCl18 / P-62c (190) / materials id 30295
Description/Abstract:
Ab-initio phonon calculation for W6CCl18 / P-62c (190) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
P-62c (190)
,
Phonon
, and
W6CCl18
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for GaP / F-43m (216) / materials id 2490
Description/Abstract:
Ab-initio phonon calculation for GaP / F-43m (216) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
F-43m (216)
,
GaP
, and
Phonon
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)
599
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NIMS
10,137
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10,137
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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