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MDR phonon calculation database
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Ab-initio phonon calculation for RbMgF3 / Pm-3m (221) / materials id 8402
Description/Abstract:
Ab-initio phonon calculation for RbMgF3 / Pm-3m (221) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Phonon
,
Pm-3m (221)
, and
RbMgF3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for K2MgCl4 / I4/mmm (139) / materials id 27207
Description/Abstract:
Ab-initio phonon calculation for K2MgCl4 / I4/mmm (139) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
I4/mmm (139)
,
K2MgCl4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for AlSb / F-43m (216) / materials id 2624
Description/Abstract:
Ab-initio phonon calculation for AlSb / F-43m (216) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
AlSb
,
F-43m (216)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for LiAsF6 / R-3 (148) / materials id 9144
Description/Abstract:
Ab-initio phonon calculation for LiAsF6 / R-3 (148) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
LiAsF6
,
Phonon
, and
R-3 (148)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Nb2Cd2O7 / Fd-3m (227) / materials id 5472
Description/Abstract:
Ab-initio phonon calculation for Nb2Cd2O7 / Fd-3m (227) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Fd-3m (227)
,
Nb2Cd2O7
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Ba3Y2F12 / P4/mbm (127) / materials id 752420
Description/Abstract:
Ab-initio phonon calculation for Ba3Y2F12 / P4/mbm (127) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Ba3Y2F12
,
P4/mbm (127)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for BPO4 / P3_121 (152) / materials id 11653
Description/Abstract:
Ab-initio phonon calculation for BPO4 / P3_121 (152) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
BPO4
,
P3_121 (152)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for La3Si2S8I / C2/c (15) / materials id 23090
Description/Abstract:
Ab-initio phonon calculation for La3Si2S8I / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
C2/c (15)
,
La3Si2S8I
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for Rb2CdO2 / Pbcn (60) / materials id 28364
Description/Abstract:
Ab-initio phonon calculation for Rb2CdO2 / Pbcn (60) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Pbcn (60)
,
Phonon
, and
Rb2CdO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
Ab-initio phonon calculation for MgTe2O5 / Pbcn (60) / materials id 5746
Description/Abstract:
Ab-initio phonon calculation for MgTe2O5 / Pbcn (60) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
MgTe2O5
,
Pbcn (60)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
22/05/2023
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10,034
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MDR phonon calculation database
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10,034
Keyword
Phonon
10,034
P2_1/c (14)
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NIMS
10,034
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10,034
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10,034
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
10,034
Data origin
simulation
10,034
Author
Atsushi Togo
10,034
Funder
MEXT
10,034
Software
VASP
10,034
phonopy
10,034
spglib
10,034