Index Catalog // MDR

Ab-initio phonon calculation for CsSnBr3 / Pm-3m (221) / materials id 27214

Description/Abstract:: Ab-initio phonon calculation for CsSnBr3 / Pm-3m (221) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: CsSnBr3, Phonon, and Pm-3m (221)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Rb4Br2O / I4/mmm (139) / materials id 30004

Description/Abstract:: Ab-initio phonon calculation for Rb4Br2O / I4/mmm (139) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: I4/mmm (139), Phonon, and Rb4Br2O
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Ga2O3 / C2/m (12) / materials id 886

Description/Abstract:: Ab-initio phonon calculation for Ga2O3 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:: C2/m (12), Ga2O3, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Rb3Sm(PS4)2 / P2_1 (4) / materials id 17894

Description/Abstract:: Ab-initio phonon calculation for Rb3Sm(PS4)2 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: P2_1 (4), Phonon, and Rb3Sm(PS4)2
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Na2ZnSiO4 / Pc (7) / materials id 6391

Description/Abstract:: Ab-initio phonon calculation for Na2ZnSiO4 / Pc (7) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: Na2ZnSiO4, Pc (7), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for ZnSeO3 / Pbca (61) / materials id 5338

Description/Abstract:: Ab-initio phonon calculation for ZnSeO3 / Pbca (61) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: Pbca (61), Phonon, and ZnSeO3
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for BaAgTeF / P4/nmm (129) / materials id 16742

Description/Abstract:: Ab-initio phonon calculation for BaAgTeF / P4/nmm (129) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: BaAgTeF, P4/nmm (129), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for CaIn2O4 / Fd-3m (227) / materials id 22766

Description/Abstract:: Ab-initio phonon calculation for CaIn2O4 / Fd-3m (227) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: CaIn2O4, Fd-3m (227), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for In(HO)3 / R-3 (148) / materials id 626412

Description/Abstract:: Ab-initio phonon calculation for In(HO)3 / R-3 (148) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:: In(HO)3, Phonon, and R-3 (148)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Cs2TeCl6 / Fm-3m (225) / materials id 23465

Description/Abstract:: Ab-initio phonon calculation for Cs2TeCl6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: Cs2TeCl6, Fm-3m (225), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Na2Bi4O7 / C2/c (15) / materials id 780246

Description/Abstract:: Ab-initio phonon calculation for Na2Bi4O7 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:: C2/c (15), Na2Bi4O7, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for HgPbF6 / R-3 (148) / materials id 35659

Description/Abstract:: Ab-initio phonon calculation for HgPbF6 / R-3 (148) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: HgPbF6, Phonon, and R-3 (148)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Dy2Ge2O7 / Fd-3m (227) / materials id 754646

Description/Abstract:: Ab-initio phonon calculation for Dy2Ge2O7 / Fd-3m (227) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: Dy2Ge2O7, Fd-3m (227), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for KLaSiSe4 / P2_1 (4) / materials id 861606

Description/Abstract:: Ab-initio phonon calculation for KLaSiSe4 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:: KLaSiSe4, P2_1 (4), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Sr(HO)2 / Pnma (62) / materials id 27425

Description/Abstract:: Ab-initio phonon calculation for Sr(HO)2 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:: Phonon, Pnma (62), and Sr(HO)2
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for KPr3Te8 / P2_1/c (14) / materials id 567710

Description/Abstract:: Ab-initio phonon calculation for KPr3Te8 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: KPr3Te8, 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 Ga3PO7 / R3m (160) / materials id 3107

Description/Abstract:: Ab-initio phonon calculation for Ga3PO7 / R3m (160) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: Ga3PO7, Phonon, and R3m (160)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for AlN / P6_3mc (186) / materials id 661

Description/Abstract:: Ab-initio phonon calculation for AlN / P6_3mc (186) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: AlN, P6_3mc (186), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Sr2GaSbO6 / Fm-3m (225) / materials id 6065

Description/Abstract:: Ab-initio phonon calculation for Sr2GaSbO6 / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:: Fm-3m (225), Phonon, and Sr2GaSbO6
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for SrSO4 / Pnma (62) / materials id 5285

Description/Abstract:: Ab-initio phonon calculation for SrSO4 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:: Phonon, Pnma (62), and SrSO4
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Y2Be2GeO7 / P-42_1m (113) / materials id 541040

Description/Abstract:: Ab-initio phonon calculation for Y2Be2GeO7 / P-42_1m (113) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:: P-42_1m (113), Phonon, and Y2Be2GeO7
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for KTlO / C2/m (12) / materials id 27716

Description/Abstract:: Ab-initio phonon calculation for KTlO / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ra...
Keyword:: C2/m (12), KTlO, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for HPbBrO / Pnma (62) / materials id 643727

Description/Abstract:: Ab-initio phonon calculation for HPbBrO / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: HPbBrO, Phonon, and Pnma (62)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Ca7(H6Cl)2 / P-6 (174) / materials id 984055

Description/Abstract:: Ab-initio phonon calculation for Ca7(H6Cl)2 / P-6 (174) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: Ca7(H6Cl)2, P-6 (174), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for K2Ti(Si2O5)3 / P2_1 (4) / materials id 557301

Description/Abstract:: Ab-initio phonon calculation for K2Ti(Si2O5)3 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:: K2Ti(Si2O5)3, P2_1 (4), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Al3Pb5F19 / I4cm (108) / materials id 541732

Description/Abstract:: Ab-initio phonon calculation for Al3Pb5F19 / I4cm (108) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: Al3Pb5F19, I4cm (108), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for LaMg(BO2)5 / P2_1/c (14) / materials id 557758

Description/Abstract:: Ab-initio phonon calculation for LaMg(BO2)5 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:: LaMg(BO2)5, 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 Sr3SiO5 / P4/ncc (130) / materials id 5487

Description/Abstract:: Ab-initio phonon calculation for Sr3SiO5 / P4/ncc (130) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: P4/ncc (130), Phonon, and Sr3SiO5
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Ca2Hf7O16 / R-3 (148) / materials id 27221

Description/Abstract:: Ab-initio phonon calculation for Ca2Hf7O16 / R-3 (148) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: Ca2Hf7O16, Phonon, and R-3 (148)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for NdZnPO / R-3m (166) / materials id 9518

Description/Abstract:: Ab-initio phonon calculation for NdZnPO / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:: NdZnPO, Phonon, and R-3m (166)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for NaMg2H3(SO4)2 / C2/m (12) / materials id 541081

Description/Abstract:: Ab-initio phonon calculation for NaMg2H3(SO4)2 / C2/m (12) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:: C2/m (12), NaMg2H3(SO4)2, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for RbCdBr3 / Pnma (62) / materials id 27400

Description/Abstract:: Ab-initio phonon calculation for RbCdBr3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:: Phonon, Pnma (62), and RbCdBr3
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for K2ZnCl4 / Pna2_1 (33) / materials id 618177

Description/Abstract:: Ab-initio phonon calculation for K2ZnCl4 / Pna2_1 (33) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: K2ZnCl4, Phonon, and Pna2_1 (33)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for KErTe2 / R-3m (166) / materials id 9263

Description/Abstract:: Ab-initio phonon calculation for KErTe2 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:: KErTe2, Phonon, and R-3m (166)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Cs2SnF6 / P-3m1 (164) / materials id 7297

Description/Abstract:: Ab-initio phonon calculation for Cs2SnF6 / P-3m1 (164) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: Cs2SnF6, P-3m1 (164), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for LiPr(SO4)2 / P2_1/c (14) / materials id 559719

Description/Abstract:: Ab-initio phonon calculation for LiPr(SO4)2 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:: LiPr(SO4)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 KPrS2 / R-3m (166) / materials id 15782

Description/Abstract:: Ab-initio phonon calculation for KPrS2 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: KPrS2, Phonon, and R-3m (166)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Ba2AlInO5 / P6_3/mmc (194) / materials id 556282

Description/Abstract:: Ab-initio phonon calculation for Ba2AlInO5 / P6_3/mmc (194) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:: Ba2AlInO5, P6_3/mmc (194), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Ba3(BN2)2 / P2_12_12_1 (19) / materials id 30905

Description/Abstract:: Ab-initio phonon calculation for Ba3(BN2)2 / P2_12_12_1 (19) Phonon band structure, phonon DOS, thermal properties at constant volume, an...
Keyword:: Ba3(BN2)2, 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 YNbO4 / C2/c (15) / materials id 5387

Description/Abstract:: Ab-initio phonon calculation for YNbO4 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:: C2/c (15), Phonon, and YNbO4
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Cs3Sb2I9 / P6_3/mmc (194) / materials id 23029

Description/Abstract:: Ab-initio phonon calculation for Cs3Sb2I9 / P6_3/mmc (194) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:: Cs3Sb2I9, P6_3/mmc (194), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for NdI3 / P6_3/mmc (194) / materials id 864617

Description/Abstract:: Ab-initio phonon calculation for NdI3 / P6_3/mmc (194) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: NdI3, P6_3/mmc (194), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for BaLi2P2O7 / C2/c (15) / materials id 6175

Description/Abstract:: Ab-initio phonon calculation for BaLi2P2O7 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: BaLi2P2O7, C2/c (15), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Cd2Ge7O16 / P-4b2 (117) / materials id 29213

Description/Abstract:: Ab-initio phonon calculation for Cd2Ge7O16 / P-4b2 (117) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:: Cd2Ge7O16, P-4b2 (117), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for MgO / Fm-3m (225) / materials id 1265

Description/Abstract:: Ab-initio phonon calculation for MgO / Fm-3m (225) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:: Fm-3m (225), MgO, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Bi2Se3 / R-3m (166) / materials id 541837

Description/Abstract:: Ab-initio phonon calculation for Bi2Se3 / R-3m (166) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:: Bi2Se3, Phonon, and R-3m (166)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Li2GeF6 / P321 (150) / materials id 5368

Description/Abstract:: Ab-initio phonon calculation for Li2GeF6 / P321 (150) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:: Li2GeF6, P321 (150), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

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

Ab-initio phonon calculation for Ba2Ti6N2O11 / Cm (8) / materials id 776466

Description/Abstract:: Ab-initio phonon calculation for Ba2Ti6N2O11 / Cm (8) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:: Ba2Ti6N2O11, Cm (8), 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 3193

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 DyHO2 / Pnma (62) / materials id 755659

Description/Abstract:: Ab-initio phonon calculation for DyHO2 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:: DyHO2, Phonon, and Pnma (62)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

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