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Ab-initio phonon calculation for CuI / P6_3mc (186) / materials id 569346
Description/Abstract:
Ab-initio phonon calculation for CuI / P6_3mc (186) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
CuI
,
P6_3mc (186)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Ba2NdNbO6 / Fm-3m (225) / materials id 12637
Description/Abstract:
Ab-initio phonon calculation for Ba2NdNbO6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Ba2NdNbO6
,
Fm-3m (225)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for TbZn(BO2)5 / P2_1/c (14) / materials id 15520
Description/Abstract:
Ab-initio phonon calculation for TbZn(BO2)5 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
P2_1/c (14)
,
Phonon
, and
TbZn(BO2)5
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for TiAs2O7 / P2_1/c (14) / materials id 17196
Description/Abstract:
Ab-initio phonon calculation for TiAs2O7 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
P2_1/c (14)
,
Phonon
, and
TiAs2O7
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for H2C / Pnma (62) / materials id 985782
Description/Abstract:
Ab-initio phonon calculation for H2C / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw...
Keyword:
H2C
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for NaSr3RuO6 / R-3c (167) / materials id 6233
Description/Abstract:
Ab-initio phonon calculation for NaSr3RuO6 / R-3c (167) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
NaSr3RuO6
,
Phonon
, and
R-3c (167)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Si(CuP2)4 / I4_1/a (88) / materials id 28995
Description/Abstract:
Ab-initio phonon calculation for Si(CuP2)4 / I4_1/a (88) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
I4_1/a (88)
,
Phonon
, and
Si(CuP2)4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for BaP3 / C2/m (12) / materials id 7808
Description/Abstract:
Ab-initio phonon calculation for BaP3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
BaP3
,
C2/m (12)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for K2HfF6 / P4/mnc (128) / materials id 8590
Description/Abstract:
Ab-initio phonon calculation for K2HfF6 / P4/mnc (128) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
K2HfF6
,
P4/mnc (128)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Li2SnP2O7 / C2/c (15) / materials id 27033
Description/Abstract:
Ab-initio phonon calculation for Li2SnP2O7 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
C2/c (15)
,
Li2SnP2O7
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for K2In12Se19 / R-3 (148) / materials id 21836
Description/Abstract:
Ab-initio phonon calculation for K2In12Se19 / R-3 (148) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
K2In12Se19
,
Phonon
, and
R-3 (148)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for SrLi2Ta2O7 / Cmcm (63) / materials id 558054
Description/Abstract:
Ab-initio phonon calculation for SrLi2Ta2O7 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Cmcm (63)
,
Phonon
, and
SrLi2Ta2O7
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for TbBa2SbO6 / Fm-3m (225) / materials id 6265
Description/Abstract:
Ab-initio phonon calculation for TbBa2SbO6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
Fm-3m (225)
,
Phonon
, and
TbBa2SbO6
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for KNa22C2S9ClO42 / P6_3/m (176) / materials id 23660
Description/Abstract:
Ab-initio phonon calculation for KNa22C2S9ClO42 / P6_3/m (176) Phonon band structure, phonon DOS, thermal properties at constant volume, ...
Keyword:
KNa22C2S9ClO42
,
P6_3/m (176)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Bi9AuBr9 / P2_1/c (14) / materials id 684015
Description/Abstract:
Ab-initio phonon calculation for Bi9AuBr9 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Bi9AuBr9
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for KNd2NbO6 / C2/m (12) / materials id 558128
Description/Abstract:
Ab-initio phonon calculation for KNd2NbO6 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
C2/m (12)
,
KNd2NbO6
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for PrPtF7 / P2_1/c (14) / materials id 17446
Description/Abstract:
Ab-initio phonon calculation for PrPtF7 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
P2_1/c (14)
,
Phonon
, and
PrPtF7
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for ScTaO4 / P2/c (13) / materials id 558781
Description/Abstract:
Ab-initio phonon calculation for ScTaO4 / P2/c (13) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
P2/c (13)
,
Phonon
, and
ScTaO4
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for BiOF / Pnma (62) / materials id 753360
Description/Abstract:
Ab-initio phonon calculation for BiOF / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
BiOF
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for TiCoSb / F-43m (216) / materials id 5967
Description/Abstract:
Ab-initio phonon calculation for TiCoSb / F-43m (216) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
F-43m (216)
,
Phonon
, and
TiCoSb
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for LiTlO2 / I4_1/amd (141) / materials id 8179
Description/Abstract:
Ab-initio phonon calculation for LiTlO2 / I4_1/amd (141) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
I4_1/amd (141)
,
LiTlO2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for LaYO3 / Pnma (62) / materials id 10429
Description/Abstract:
Ab-initio phonon calculation for LaYO3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:
LaYO3
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Cs3H(SeO4)2 / C2/m (12) / materials id 23980
Description/Abstract:
Ab-initio phonon calculation for Cs3H(SeO4)2 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:
C2/m (12)
,
Cs3H(SeO4)2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for AgBr / P2_1/m (11) / materials id 570301
Description/Abstract:
Ab-initio phonon calculation for AgBr / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
AgBr
,
P2_1/m (11)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for CaSc2O4 / Pnma (62) / materials id 4056
Description/Abstract:
Ab-initio phonon calculation for CaSc2O4 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:
CaSc2O4
,
Phonon
, and
Pnma (62)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for LiH3O2 / C2/m (12) / materials id 27281
Description/Abstract:
Ab-initio phonon calculation for LiH3O2 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
C2/m (12)
,
LiH3O2
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Cs4Zr3S14 / C2/c (15) / materials id 680246
Description/Abstract:
Ab-initio phonon calculation for Cs4Zr3S14 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
C2/c (15)
,
Cs4Zr3S14
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Cs2PtF6 / P-3m1 (164) / materials id 8191
Description/Abstract:
Ab-initio phonon calculation for Cs2PtF6 / P-3m1 (164) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Cs2PtF6
,
P-3m1 (164)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for CdI2 / P3m1 (156) / materials id 571667
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:
27/05/2023
Ab-initio phonon calculation for Ba3SiO5 / I4/mcm (140) / materials id 7765
Description/Abstract:
Ab-initio phonon calculation for Ba3SiO5 / I4/mcm (140) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Ba3SiO5
,
I4/mcm (140)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for BaU(SiO4)2 / Cmcm (63) / materials id 555561
Description/Abstract:
Ab-initio phonon calculation for BaU(SiO4)2 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
BaU(SiO4)2
,
Cmcm (63)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for YSeF / P2_1/m (11) / materials id 696195
Description/Abstract:
Ab-initio phonon calculation for YSeF / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
P2_1/m (11)
,
Phonon
, and
YSeF
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for MgBP(H3O4)2 / R-3c (167) / materials id 758868
Description/Abstract:
Ab-initio phonon calculation for MgBP(H3O4)2 / R-3c (167) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
MgBP(H3O4)2
,
Phonon
, and
R-3c (167)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for CaAlH5 / P2_12_12_1 (19) / materials id 654956
Description/Abstract:
Ab-initio phonon calculation for CaAlH5 / P2_12_12_1 (19) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
CaAlH5
,
P2_12_12_1 (19)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Li3BiS3 / Pna2_1 (33) / materials id 753520
Description/Abstract:
Ab-initio phonon calculation for Li3BiS3 / Pna2_1 (33) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:
Li3BiS3
,
Phonon
, and
Pna2_1 (33)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Na3Li3Sc2F12 / Ia-3d (230) / materials id 14023
Description/Abstract:
Ab-initio phonon calculation for Na3Li3Sc2F12 / Ia-3d (230) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:
Ia-3d (230)
,
Na3Li3Sc2F12
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Ca4Bi2O / I4/mmm (139) / materials id 551873
Description/Abstract:
Ab-initio phonon calculation for Ca4Bi2O / I4/mmm (139) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Ca4Bi2O
,
I4/mmm (139)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Ga2HgS4 / I-4 (82) / materials id 4809
Description/Abstract:
Ab-initio phonon calculation for Ga2HgS4 / I-4 (82) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:
Ga2HgS4
,
I-4 (82)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for KAuF4 / I4/mcm (140) / materials id 5309
Description/Abstract:
Ab-initio phonon calculation for KAuF4 / I4/mcm (140) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
I4/mcm (140)
,
KAuF4
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Na2Si2O5 / P2_1/c (14) / materials id 556423
Description/Abstract:
Ab-initio phonon calculation for Na2Si2O5 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
Na2Si2O5
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Pr3Si2S8Cl / C2/c (15) / materials id 556179
Description/Abstract:
Ab-initio phonon calculation for Pr3Si2S8Cl / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
C2/c (15)
,
Phonon
, and
Pr3Si2S8Cl
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for YbB4O7 / Pmn2_1 (31) / materials id 752484
Description/Abstract:
Ab-initio phonon calculation for YbB4O7 / Pmn2_1 (31) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Phonon
,
Pmn2_1 (31)
, and
YbB4O7
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Cd3(AsO4)2 / P2_1/c (14) / materials id 13602
Description/Abstract:
Ab-initio phonon calculation for Cd3(AsO4)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
Cd3(AsO4)2
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for CsRb2SiF7 / P4/mbm (127) / materials id 7380
Description/Abstract:
Ab-initio phonon calculation for CsRb2SiF7 / P4/mbm (127) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
CsRb2SiF7
,
P4/mbm (127)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for KAlSiO4 / P6_3 (173) / materials id 8355
Description/Abstract:
Ab-initio phonon calculation for KAlSiO4 / P6_3 (173) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
KAlSiO4
,
P6_3 (173)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for HoPtF7 / P2_1/c (14) / materials id 17651
Description/Abstract:
Ab-initio phonon calculation for HoPtF7 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
HoPtF7
,
P2_1/c (14)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for SiO2 / Cmcm (63) / materials id 600039
Description/Abstract:
Ab-initio phonon calculation for SiO2 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:
Cmcm (63)
,
Phonon
, and
SiO2
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for KAlH2CO5 / Cmcm (63) / materials id 644285
Description/Abstract:
Ab-initio phonon calculation for KAlH2CO5 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:
Cmcm (63)
,
KAlH2CO5
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for Ba2CaI6 / P4_2/mnm (136) / materials id 753731
Description/Abstract:
Ab-initio phonon calculation for Ba2CaI6 / P4_2/mnm (136) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:
Ba2CaI6
,
P4_2/mnm (136)
, and
Phonon
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
Ab-initio phonon calculation for CsBe2BO3F2 / R32 (155) / materials id 553342
Description/Abstract:
Ab-initio phonon calculation for CsBe2BO3F2 / R32 (155) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:
CsBe2BO3F2
,
Phonon
, and
R32 (155)
Resource Type:
Dataset
Data origin:
simulation
Author:
Atsushi Togo
Date Uploaded:
27/05/2023
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Type of work
Dataset
10,137
Collection
MDR phonon calculation database
10,034
Lattice thermal conductivity calculation datasets for 103 binary compounds by finite displacement method
103
Keyword
Phonon
10,137
P2_1/c (14)
1,072
Pnma (62)
839
C2/c (15)
599
C2/m (12)
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NIMS
10,137
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Dataset
10,137
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open
10,137
Rights Statement Sim
Creative Commons BY Attribution 4.0 International
10,137
Data origin
simulation
10,034
simulations
103
Author
Atsushi Togo
10,137
Funder
MEXT
10,034
Software
VASP
10,137
phonopy
10,137
spglib
[remove]
10,137
phono3py
103