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MDR phonon calculation database
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Ab-initio phonon calculation for Li7VN4 / Pa-3 (205) / materials id 4604
Description/Abstract:
Ab-initio phonon calculation for Li7VN4 / Pa-3 (205) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Li7VN4
,
Pa-3 (205)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for KBiF4 / Fd-3m (227) / materials id 581857
Description/Abstract:
Ab-initio phonon calculation for KBiF4 / Fd-3m (227) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Fd-3m (227)
,
KBiF4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for BaSi4O9 / P-6c2 (188) / materials id 9478
Description/Abstract:
Ab-initio phonon calculation for BaSi4O9 / P-6c2 (188) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
BaSi4O9
,
P-6c2 (188)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Zn2SiO4 / I-42d (122) / materials id 556163
Description/Abstract:
Ab-initio phonon calculation for Zn2SiO4 / I-42d (122) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
I-42d (122)
,
Phonon
, and
Zn2SiO4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for TlPAuSe3 / C2/m (12) / materials id 569287
Description/Abstract:
Ab-initio phonon calculation for TlPAuSe3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
C2/m (12)
,
Phonon
, and
TlPAuSe3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for RbErO2 / R-3m (166) / materials id 7477
Description/Abstract:
Ab-initio phonon calculation for RbErO2 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Phonon
,
R-3m (166)
, and
RbErO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for LaPS4 / I4_1/acd (142) / materials id 560571
Description/Abstract:
Ab-initio phonon calculation for LaPS4 / I4_1/acd (142) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
I4_1/acd (142)
,
LaPS4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Li2Te / Fm-3m (225) / materials id 2530
Description/Abstract:
Ab-initio phonon calculation for Li2Te / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Fm-3m (225)
,
Li2Te
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for KBe3ZnF9 / P-6c2 (188) / materials id 18509
Description/Abstract:
Ab-initio phonon calculation for KBe3ZnF9 / P-6c2 (188) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
KBe3ZnF9
,
P-6c2 (188)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
Ab-initio phonon calculation for Sn(SeO3)2 / P2_1/c (14) / materials id 555682
Description/Abstract:
Ab-initio phonon calculation for Sn(SeO3)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
P2_1/c (14)
,
Phonon
, and
Sn(SeO3)2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
25/05/2023
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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
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NIMS
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
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MEXT
10,034
Software
VASP
10,034
phonopy
10,034
spglib
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