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MDR phonon calculation database
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Ab-initio phonon calculation for ZnS / P6_3mc (186) / materials id 560725
Description/Abstract:
Ab-initio phonon calculation for ZnS / P6_3mc (186) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
P6_3mc (186)
,
Phonon
, and
ZnS
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for CaSeO3 / P2_1/c (14) / materials id 557997
Description/Abstract:
Ab-initio phonon calculation for CaSeO3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
CaSeO3
,
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 K5SnBi3 / P2_1/c (14) / materials id 29387
Description/Abstract:
Ab-initio phonon calculation for K5SnBi3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
K5SnBi3
,
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 Y3SiCuS7 / P6_3 (173) / materials id 561173
Description/Abstract:
Ab-initio phonon calculation for Y3SiCuS7 / P6_3 (173) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
P6_3 (173)
,
Phonon
, and
Y3SiCuS7
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Cd4SiS6 / Cc (9) / materials id 18179
Description/Abstract:
Ab-initio phonon calculation for Cd4SiS6 / Cc (9) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Cc (9)
,
Cd4SiS6
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for LiMg10AlH24 / P2 (3) / materials id 571132
Description/Abstract:
Ab-initio phonon calculation for LiMg10AlH24 / P2 (3) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
LiMg10AlH24
,
P2 (3)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Nd4Al2O9 / P2_1/c (14) / materials id 561084
Description/Abstract:
Ab-initio phonon calculation for Nd4Al2O9 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Nd4Al2O9
,
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 Na2SiO3 / Cmc2_1 (36) / materials id 4533
Description/Abstract:
Ab-initio phonon calculation for Na2SiO3 / Cmc2_1 (36) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Cmc2_1 (36)
,
Na2SiO3
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for K3PS4 / Pnma (62) / materials id 17989
Description/Abstract:
Ab-initio phonon calculation for K3PS4 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
K3PS4
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for BaTi2O5 / C2/m (12) / materials id 3943
Description/Abstract:
Ab-initio phonon calculation for BaTi2O5 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
BaTi2O5
,
C2/m (12)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
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10,034
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MDR phonon calculation database
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10,034
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Phonon
10,034
P2_1/c (14)
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Pnma (62)
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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