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MDR phonon calculation database
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1981.
Ab-initio phonon calculation for Ca2Nb2O7 / Pna2_1 (33) / materials id 560040
Description/Abstract:
Ab-initio phonon calculation for Ca2Nb2O7 / Pna2_1 (33) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Ca2Nb2O7
,
Phonon
, and
Pna2_1 (33)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
1982.
Ab-initio phonon calculation for TlPbCl3 / Fmm2 (42) / materials id 676598
Description/Abstract:
Ab-initio phonon calculation for TlPbCl3 / Fmm2 (42) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Fmm2 (42)
,
Phonon
, and
TlPbCl3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
1983.
Ab-initio phonon calculation for RbAlPdF6 / Pnma (62) / materials id 18453
Description/Abstract:
Ab-initio phonon calculation for RbAlPdF6 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Phonon
,
Pnma (62)
, and
RbAlPdF6
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
1984.
Ab-initio phonon calculation for LiMgAs / F-43m (216) / materials id 12558
Description/Abstract:
Ab-initio phonon calculation for LiMgAs / F-43m (216) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
F-43m (216)
,
LiMgAs
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
1985.
Ab-initio phonon calculation for PNCl2 / P4_2/n (86) / materials id 571213
Description/Abstract:
Ab-initio phonon calculation for PNCl2 / P4_2/n (86) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
P4_2/n (86)
,
PNCl2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
1986.
Ab-initio phonon calculation for NaHO / Cmcm (63) / materials id 23891
Description/Abstract:
Ab-initio phonon calculation for NaHO / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Cmcm (63)
,
NaHO
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
1987.
Ab-initio phonon calculation for NaNb4Tl3P2O17 / Ama2 (40) / materials id 556062
Description/Abstract:
Ab-initio phonon calculation for NaNb4Tl3P2O17 / Ama2 (40) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
Ama2 (40)
,
NaNb4Tl3P2O17
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
1988.
Ab-initio phonon calculation for K2ZrGe2O7 / C2/c (15) / materials id 16871
Description/Abstract:
Ab-initio phonon calculation for K2ZrGe2O7 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
C2/c (15)
,
K2ZrGe2O7
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
1989.
Ab-initio phonon calculation for Cs2Ti(CuSe2)2 / P4_2/mcm (132) / materials id 10489
Description/Abstract:
Ab-initio phonon calculation for Cs2Ti(CuSe2)2 / P4_2/mcm (132) Phonon band structure, phonon DOS, thermal properties at constant volume,...
Keyword:
Cs2Ti(CuSe2)2
,
P4_2/mcm (132)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
1990.
Ab-initio phonon calculation for SmNbO4 / C2/c (15) / materials id 14152
Description/Abstract:
Ab-initio phonon calculation for SmNbO4 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
C2/c (15)
,
Phonon
, and
SmNbO4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
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Dataset
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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Pnma (62)
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C2/c (15)
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C2/m (12)
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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