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MDR phonon calculation database
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Ab-initio phonon calculation for ZrPbO3 / Amm2 (38) / materials id 20337
Description/Abstract:
Ab-initio phonon calculation for ZrPbO3 / Amm2 (38) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Amm2 (38)
,
Phonon
, and
ZrPbO3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Rb3CO3F / R-3c (167) / materials id 8774
Description/Abstract:
Ab-initio phonon calculation for Rb3CO3F / R-3c (167) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Phonon
,
R-3c (167)
, and
Rb3CO3F
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for RbLiSO4 / P2_1/c (14) / materials id 6211
Description/Abstract:
Ab-initio phonon calculation for RbLiSO4 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
P2_1/c (14)
,
Phonon
, and
RbLiSO4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Ba9Sc2(SiO4)6 / R-3 (148) / materials id 558428
Description/Abstract:
Ab-initio phonon calculation for Ba9Sc2(SiO4)6 / R-3 (148) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
Ba9Sc2(SiO4)6
,
Phonon
, and
R-3 (148)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for InPS4 / I-4 (82) / materials id 20790
Description/Abstract:
Ab-initio phonon calculation for InPS4 / I-4 (82) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
I-4 (82)
,
InPS4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for ZnS / P3m1 (156) / materials id 647075
Description/Abstract:
Ab-initio phonon calculation for ZnS / P3m1 (156) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
P3m1 (156)
,
Phonon
, and
ZnS
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for K3Na2SnP3 / Cmce (64) / materials id 16847
Description/Abstract:
Ab-initio phonon calculation for K3Na2SnP3 / Cmce (64) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Cmce (64)
,
K3Na2SnP3
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for GaHO2 / Pmn2_1 (31) / materials id 23803
Description/Abstract:
Ab-initio phonon calculation for GaHO2 / Pmn2_1 (31) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
GaHO2
,
Phonon
, and
Pmn2_1 (31)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Ca(CO2)2 / P2/m (10) / materials id 558543
Description/Abstract:
Ab-initio phonon calculation for Ca(CO2)2 / P2/m (10) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Ca(CO2)2
,
P2/m (10)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for BaNaIn2(PO4)3 / P2_13 (198) / materials id 677179
Description/Abstract:
Ab-initio phonon calculation for BaNaIn2(PO4)3 / P2_13 (198) Phonon band structure, phonon DOS, thermal properties at constant volume, an...
Keyword:
BaNaIn2(PO4)3
,
P2_13 (198)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for SnHg6(P2Cl3)2 / P2_13 (198) / materials id 568612
Description/Abstract:
Ab-initio phonon calculation for SnHg6(P2Cl3)2 / P2_13 (198) Phonon band structure, phonon DOS, thermal properties at constant volume, an...
Keyword:
P2_13 (198)
,
Phonon
, and
SnHg6(P2Cl3)2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for KCuPdSe5 / P2_1/m (11) / materials id 11114
Description/Abstract:
Ab-initio phonon calculation for KCuPdSe5 / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
KCuPdSe5
,
P2_1/m (11)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for TaAsO4 / Pnna (52) / materials id 770359
Description/Abstract:
Ab-initio phonon calculation for TaAsO4 / Pnna (52) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Phonon
,
Pnna (52)
, and
TaAsO4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Th2S5 / Pbcn (60) / materials id 1666
Description/Abstract:
Ab-initio phonon calculation for Th2S5 / Pbcn (60) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
Pbcn (60)
,
Phonon
, and
Th2S5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Ca3In2(SiO4)3 / Ia-3d (230) / materials id 14052
Description/Abstract:
Ab-initio phonon calculation for Ca3In2(SiO4)3 / Ia-3d (230) Phonon band structure, phonon DOS, thermal properties at constant volume, an...
Keyword:
Ca3In2(SiO4)3
,
Ia-3d (230)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for In2Ag2GeSe6 / Cc (9) / materials id 505607
Description/Abstract:
Ab-initio phonon calculation for In2Ag2GeSe6 / Cc (9) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Cc (9)
,
In2Ag2GeSe6
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Li2UO4 / Pnma (62) / materials id 9607
Description/Abstract:
Ab-initio phonon calculation for Li2UO4 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Li2UO4
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for KAs4ClO6 / P6/mmm (191) / materials id 556233
Description/Abstract:
Ab-initio phonon calculation for KAs4ClO6 / P6/mmm (191) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
KAs4ClO6
,
P6/mmm (191)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for K2Cd(AuS)4 / Ibam (72) / materials id 557832
Description/Abstract:
Ab-initio phonon calculation for K2Cd(AuS)4 / Ibam (72) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Ibam (72)
,
K2Cd(AuS)4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Li3BO3 / P2_1/c (14) / materials id 27275
Description/Abstract:
Ab-initio phonon calculation for Li3BO3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Li3BO3
,
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 Ho2Ti2O7 / P2_1 (4) / materials id 768695
Description/Abstract:
Ab-initio phonon calculation for Ho2Ti2O7 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
Ho2Ti2O7
,
P2_1 (4)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for GePbS3 / P2_1/c (14) / materials id 624190
Description/Abstract:
Ab-initio phonon calculation for GePbS3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
GePbS3
,
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 RbCa(H2N)3 / C2/c (15) / materials id 696329
Description/Abstract:
Ab-initio phonon calculation for RbCa(H2N)3 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
C2/c (15)
,
Phonon
, and
RbCa(H2N)3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for NbI4 / Cmc2_1 (36) / materials id 570044
Description/Abstract:
Ab-initio phonon calculation for NbI4 / Cmc2_1 (36) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Cmc2_1 (36)
,
NbI4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for MgAl2O4 / Cm (8) / materials id 531840
Description/Abstract:
Ab-initio phonon calculation for MgAl2O4 / Cm (8) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Cm (8)
,
MgAl2O4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for BaBiBS4 / C2/m (12) / materials id 861618
Description/Abstract:
Ab-initio phonon calculation for BaBiBS4 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
BaBiBS4
,
C2/m (12)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Ca5Si2C2O13 / P2_1/c (14) / materials id 6753
Description/Abstract:
Ab-initio phonon calculation for Ca5Si2C2O13 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:
Ca5Si2C2O13
,
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 PrIn2Cl5 / Pnma (62) / materials id 650026
Description/Abstract:
Ab-initio phonon calculation for PrIn2Cl5 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Phonon
,
Pnma (62)
, and
PrIn2Cl5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Cu3SbS3 / P2_1/c (14) / materials id 554272
Description/Abstract:
Ab-initio phonon calculation for Cu3SbS3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Cu3SbS3
,
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 UPbO4 / Pbcm (57) / materials id 504922
Description/Abstract:
Ab-initio phonon calculation for UPbO4 / Pbcm (57) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
Pbcm (57)
,
Phonon
, and
UPbO4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Ca3AsN / Pnma (62) / materials id 4192
Description/Abstract:
Ab-initio phonon calculation for Ca3AsN / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Ca3AsN
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Ba2HoTaO6 / I4/m (87) / materials id 13000
Description/Abstract:
Ab-initio phonon calculation for Ba2HoTaO6 / I4/m (87) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Ba2HoTaO6
,
I4/m (87)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Yb(DyS2)2 / I-42d (122) / materials id 676154
Description/Abstract:
Ab-initio phonon calculation for Yb(DyS2)2 / I-42d (122) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
I-42d (122)
,
Phonon
, and
Yb(DyS2)2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Rb3AgSn3Se8 / P4/nbm (125) / materials id 571164
Description/Abstract:
Ab-initio phonon calculation for Rb3AgSn3Se8 / P4/nbm (125) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
P4/nbm (125)
,
Phonon
, and
Rb3AgSn3Se8
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 570448
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:
26/05/2023
Ab-initio phonon calculation for Ho2Hf2O7 / Fd-3m (227) / materials id 554082
Description/Abstract:
Ab-initio phonon calculation for Ho2Hf2O7 / Fd-3m (227) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Fd-3m (227)
,
Ho2Hf2O7
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Li2TiSiO5 / P4/nmm (129) / materials id 6332
Description/Abstract:
Ab-initio phonon calculation for Li2TiSiO5 / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
Li2TiSiO5
,
P4/nmm (129)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for LaHO2 / P2_1/m (11) / materials id 626724
Description/Abstract:
Ab-initio phonon calculation for LaHO2 / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
LaHO2
,
P2_1/m (11)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for BaSO4 / Pnma (62) / materials id 3164
Description/Abstract:
Ab-initio phonon calculation for BaSO4 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
BaSO4
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for SeBr / Aea2 (41) / materials id 570589
Description/Abstract:
Ab-initio phonon calculation for SeBr / Aea2 (41) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Aea2 (41)
,
Phonon
, and
SeBr
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Cs2LiCl3 / Cmcm (63) / materials id 571390
Description/Abstract:
Ab-initio phonon calculation for Cs2LiCl3 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Cmcm (63)
,
Cs2LiCl3
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Tl3BSe3 / P2_1/m (11) / materials id 28490
Description/Abstract:
Ab-initio phonon calculation for Tl3BSe3 / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
P2_1/m (11)
,
Phonon
, and
Tl3BSe3
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for CsSmZnSe3 / Cmcm (63) / materials id 505709
Description/Abstract:
Ab-initio phonon calculation for CsSmZnSe3 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Cmcm (63)
,
CsSmZnSe3
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Na8SnO6 / P6_3cm (185) / materials id 761931
Description/Abstract:
Ab-initio phonon calculation for Na8SnO6 / P6_3cm (185) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Na8SnO6
,
P6_3cm (185)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Y3CuSnS7 / P6_3 (173) / materials id 17747
Description/Abstract:
Ab-initio phonon calculation for Y3CuSnS7 / P6_3 (173) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
P6_3 (173)
,
Phonon
, and
Y3CuSnS7
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Cs3As5O9 / P31m (157) / materials id 30300
Description/Abstract:
Ab-initio phonon calculation for Cs3As5O9 / P31m (157) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Cs3As5O9
,
P31m (157)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for RbPb2Br5 / I4/mcm (140) / materials id 23043
Description/Abstract:
Ab-initio phonon calculation for RbPb2Br5 / I4/mcm (140) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
I4/mcm (140)
,
Phonon
, and
RbPb2Br5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for K3Sc(PO4)2 / P-3 (147) / materials id 17035
Description/Abstract:
Ab-initio phonon calculation for K3Sc(PO4)2 / P-3 (147) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
K3Sc(PO4)2
,
P-3 (147)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for Li2TiTeO6 / Pnn2 (34) / materials id 756117
Description/Abstract:
Ab-initio phonon calculation for Li2TiTeO6 / Pnn2 (34) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Li2TiTeO6
,
Phonon
, and
Pnn2 (34)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
26/05/2023
Ab-initio phonon calculation for SiO2 / C2/c (15) / materials id 12787
Description/Abstract:
Ab-initio phonon calculation for SiO2 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
C2/c (15)
,
Phonon
, and
SiO2
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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10,034
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Creative Commons BY Attribution 4.0 International
10,034
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simulation
10,034
Author
Atsushi Togo
10,034
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MEXT
10,034
Software
VASP
10,034
phonopy
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