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MDR phonon calculation database
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10001.
Ab-initio phonon calculation for Tl3PbBr5 / P2_12_12_1 (19) / materials id 27451
Description/Abstract:
Ab-initio phonon calculation for Tl3PbBr5 / P2_12_12_1 (19) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
P2_12_12_1 (19)
,
Phonon
, and
Tl3PbBr5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10002.
Ab-initio phonon calculation for La(BO2)3 / P2_1/c (14) / materials id 561154
Description/Abstract:
Ab-initio phonon calculation for La(BO2)3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
La(BO2)3
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10003.
Ab-initio phonon calculation for Tl2Sn2S5 / C2/c (15) / materials id 7499
Description/Abstract:
Ab-initio phonon calculation for Tl2Sn2S5 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
C2/c (15)
,
Phonon
, and
Tl2Sn2S5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10004.
Ab-initio phonon calculation for Na2LiNF6 / Fm-3m (225) / materials id 989504
Description/Abstract:
Ab-initio phonon calculation for Na2LiNF6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Fm-3m (225)
,
Na2LiNF6
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10005.
Ab-initio phonon calculation for Ta2Pt3S8 / Pbam (55) / materials id 560046
Description/Abstract:
Ab-initio phonon calculation for Ta2Pt3S8 / Pbam (55) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Pbam (55)
,
Phonon
, and
Ta2Pt3S8
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10006.
Ab-initio phonon calculation for K6Na3AlSb4 / P6_3/mmc (194) / materials id 541707
Description/Abstract:
Ab-initio phonon calculation for K6Na3AlSb4 / P6_3/mmc (194) Phonon band structure, phonon DOS, thermal properties at constant volume, an...
Keyword:
K6Na3AlSb4
,
P6_3/mmc (194)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10007.
Ab-initio phonon calculation for H8Pt(NCl3)2 / Fm-3m (225) / materials id 24227
Description/Abstract:
Ab-initio phonon calculation for H8Pt(NCl3)2 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
Fm-3m (225)
,
H8Pt(NCl3)2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10008.
Ab-initio phonon calculation for Rb3AlO3 / C2/m (12) / materials id 14951
Description/Abstract:
Ab-initio phonon calculation for Rb3AlO3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
C2/m (12)
,
Phonon
, and
Rb3AlO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10009.
Ab-initio phonon calculation for TlCl / Fm-3m (225) / materials id 569639
Description/Abstract:
Ab-initio phonon calculation for TlCl / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Fm-3m (225)
,
Phonon
, and
TlCl
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10010.
Ab-initio phonon calculation for SrSi2(BO4)2 / Pnma (62) / materials id 6032
Description/Abstract:
Ab-initio phonon calculation for SrSi2(BO4)2 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Phonon
,
Pnma (62)
, and
SrSi2(BO4)2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10011.
Ab-initio phonon calculation for MgTi2(PO5)2 / P2_1/c (14) / materials id 561065
Description/Abstract:
Ab-initio phonon calculation for MgTi2(PO5)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
MgTi2(PO5)2
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10012.
Ab-initio phonon calculation for In2GaBiS6 / P2_1/m (11) / materials id 556231
Description/Abstract:
Ab-initio phonon calculation for In2GaBiS6 / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
In2GaBiS6
,
P2_1/m (11)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10013.
Ab-initio phonon calculation for Na5P3O10 / C2/c (15) / materials id 557529
Description/Abstract:
Ab-initio phonon calculation for Na5P3O10 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
C2/c (15)
,
Na5P3O10
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10014.
Ab-initio phonon calculation for K2Ti8O17 / C2/m (12) / materials id 762279
Description/Abstract:
Ab-initio phonon calculation for K2Ti8O17 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
C2/m (12)
,
K2Ti8O17
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10015.
Ab-initio phonon calculation for Li4Ti7O16 / Pnnm (58) / materials id 531820
Description/Abstract:
Ab-initio phonon calculation for Li4Ti7O16 / Pnnm (58) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Li4Ti7O16
,
Phonon
, and
Pnnm (58)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10016.
Ab-initio phonon calculation for SrPSe3 / P2_1/c (14) / materials id 7198
Description/Abstract:
Ab-initio phonon calculation for SrPSe3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
P2_1/c (14)
,
Phonon
, and
SrPSe3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10017.
Ab-initio phonon calculation for Ba2CuIO2 / P2_1/m (11) / materials id 561179
Description/Abstract:
Ab-initio phonon calculation for Ba2CuIO2 / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Ba2CuIO2
,
P2_1/m (11)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10018.
Ab-initio phonon calculation for CsBi3Se5 / Pnma (62) / materials id 567928
Description/Abstract:
Ab-initio phonon calculation for CsBi3Se5 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
CsBi3Se5
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10019.
Ab-initio phonon calculation for KAuO2 / Pmmm (47) / materials id 27418
Description/Abstract:
Ab-initio phonon calculation for KAuO2 / Pmmm (47) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
KAuO2
,
Phonon
, and
Pmmm (47)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10020.
Ab-initio phonon calculation for KY2CuS4 / Cmcm (63) / materials id 11602
Description/Abstract:
Ab-initio phonon calculation for KY2CuS4 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Cmcm (63)
,
KY2CuS4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10021.
Ab-initio phonon calculation for Ba3Lu2Zn5O11 / F-43m (216) / materials id 554066
Description/Abstract:
Ab-initio phonon calculation for Ba3Lu2Zn5O11 / F-43m (216) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
Ba3Lu2Zn5O11
,
F-43m (216)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10022.
Ab-initio phonon calculation for Dy(HO)3 / P6_3/m (176) / materials id 24074
Description/Abstract:
Ab-initio phonon calculation for Dy(HO)3 / P6_3/m (176) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Dy(HO)3
,
P6_3/m (176)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10023.
Ab-initio phonon calculation for Li2ZnCl4 / Fd-3m (227) / materials id 22961
Description/Abstract:
Ab-initio phonon calculation for Li2ZnCl4 / Fd-3m (227) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Fd-3m (227)
,
Li2ZnCl4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10024.
Ab-initio phonon calculation for Yb11GaSb9 / Iba2 (45) / materials id 569811
Description/Abstract:
Ab-initio phonon calculation for Yb11GaSb9 / Iba2 (45) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Iba2 (45)
,
Phonon
, and
Yb11GaSb9
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10025.
Ab-initio phonon calculation for XeF3 / P2_1/c (14) / materials id 561153
Description/Abstract:
Ab-initio phonon calculation for XeF3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
P2_1/c (14)
,
Phonon
, and
XeF3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10026.
Ab-initio phonon calculation for Cd4GeSe6 / Cc (9) / materials id 18163
Description/Abstract:
Ab-initio phonon calculation for Cd4GeSe6 / Cc (9) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
Cc (9)
,
Cd4GeSe6
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10027.
Ab-initio phonon calculation for AlHg2SbCl4 / Pbcn (60) / materials id 568001
Description/Abstract:
Ab-initio phonon calculation for AlHg2SbCl4 / Pbcn (60) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
AlHg2SbCl4
,
Pbcn (60)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10028.
Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 570410
Description/Abstract:
Ab-initio phonon calculation for CdI2 / P3m1 (156) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
CdI2
,
P3m1 (156)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10029.
Ab-initio phonon calculation for SbO2 / Pnna (52) / materials id 560098
Description/Abstract:
Ab-initio phonon calculation for SbO2 / Pnna (52) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Phonon
,
Pnna (52)
, and
SbO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10030.
Ab-initio phonon calculation for Cs2HgI4 / P2_1 (4) / materials id 567594
Description/Abstract:
Ab-initio phonon calculation for Cs2HgI4 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Cs2HgI4
,
P2_1 (4)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10031.
Ab-initio phonon calculation for GaCuI4 / I-4 (82) / materials id 29403
Description/Abstract:
Ab-initio phonon calculation for GaCuI4 / I-4 (82) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
GaCuI4
,
I-4 (82)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10032.
Ab-initio phonon calculation for Be4TeO7 / F-43m (216) / materials id 27608
Description/Abstract:
Ab-initio phonon calculation for Be4TeO7 / F-43m (216) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Be4TeO7
,
F-43m (216)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10033.
Ab-initio phonon calculation for HoIO / P4/nmm (129) / materials id 753173
Description/Abstract:
Ab-initio phonon calculation for HoIO / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
HoIO
,
P4/nmm (129)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
10034.
Ab-initio phonon calculation for CsAuF4 / Immm (71) / materials id 572767
Description/Abstract:
Ab-initio phonon calculation for CsAuF4 / Immm (71) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
CsAuF4
,
Immm (71)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
15/05/2023
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Dataset
10,034
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MDR phonon calculation database
[remove]
10,034
Keyword
Phonon
10,034
P2_1/c (14)
1,072
Pnma (62)
839
C2/c (15)
599
C2/m (12)
368
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Publisher
NIMS
10,034
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Dataset
10,034
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open
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