Index Catalog // MDR

Ab-initio phonon calculation for NaP4N7 / C2/c (15) / materials id 29598

Description/Abstract:: Ab-initio phonon calculation for NaP4N7 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: C2/c (15), NaP4N7, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for La10Se19 / P4_2/n (86) / materials id 8866

Description/Abstract:: Ab-initio phonon calculation for La10Se19 / P4_2/n (86) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: La10Se19, P4_2/n (86), 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 556784

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 As2PbS4 / Pnma (62) / materials id 19941

Description/Abstract:: Ab-initio phonon calculation for As2PbS4 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:: As2PbS4, Phonon, and Pnma (62)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for LiPPbO4 / Pna2_1 (33) / materials id 22694

Description/Abstract:: Ab-initio phonon calculation for LiPPbO4 / Pna2_1 (33) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: LiPPbO4, Phonon, and Pna2_1 (33)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for Cs3Bi2Br9 / C2/c (15) / materials id 680674

Description/Abstract:: Ab-initio phonon calculation for Cs3Bi2Br9 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: C2/c (15), Cs3Bi2Br9, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for K3NdSi2O7 / P6_3/mcm (193) / materials id 8614

Description/Abstract:: Ab-initio phonon calculation for K3NdSi2O7 / P6_3/mcm (193) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:: K3NdSi2O7, P6_3/mcm (193), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for BrF3 / Cmc2_1 (36) / materials id 23297

Description/Abstract:: Ab-initio phonon calculation for BrF3 / Cmc2_1 (36) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: BrF3, Cmc2_1 (36), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for HfSnS3 / Pnma (62) / materials id 8725

Description/Abstract:: Ab-initio phonon calculation for HfSnS3 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: HfSnS3, Phonon, and Pnma (62)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for K2YNb5O15 / Cmmm (65) / materials id 558325

Description/Abstract:: Ab-initio phonon calculation for K2YNb5O15 / Cmmm (65) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: Cmmm (65), K2YNb5O15, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for Er2C(NO)2 / P-3m1 (164) / materials id 6574

Description/Abstract:: Ab-initio phonon calculation for Er2C(NO)2 / P-3m1 (164) Phonon band structure, phonon DOS, thermal properties at constant volume, and ph...
Keyword:: Er2C(NO)2, P-3m1 (164), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for Sm2Pt2O7 / Fd-3m (227) / materials id 756148

Description/Abstract:: Ab-initio phonon calculation for Sm2Pt2O7 / Fd-3m (227) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: Fd-3m (227), Phonon, and Sm2Pt2O7
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for Na4Ti5O12 / C2/c (15) / materials id 760184

Description/Abstract:: Ab-initio phonon calculation for Na4Ti5O12 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: C2/c (15), Na4Ti5O12, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for NaNd3Ti2(SbO7)2 / P2/c (13) / materials id 40484

Description/Abstract:: Ab-initio phonon calculation for NaNd3Ti2(SbO7)2 / P2/c (13) Phonon band structure, phonon DOS, thermal properties at constant volume, an...
Keyword:: NaNd3Ti2(SbO7)2, P2/c (13), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for LiCaGaF6 / P-31c (163) / materials id 12829

Description/Abstract:: Ab-initio phonon calculation for LiCaGaF6 / P-31c (163) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: LiCaGaF6, P-31c (163), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for Ba3Co(CN)3 / P6_3/m (176) / materials id 861914

Description/Abstract:: Ab-initio phonon calculation for Ba3Co(CN)3 / P6_3/m (176) Phonon band structure, phonon DOS, thermal properties at constant volume, and ...
Keyword:: Ba3Co(CN)3, P6_3/m (176), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for Sm2Se2O / P2_1/c (14) / materials id 755362

Description/Abstract:: Ab-initio phonon calculation for Sm2Se2O / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: P2_1/c (14), Phonon, and Sm2Se2O
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for Rb2NbAgS4 / Fddd (70) / materials id 14636

Description/Abstract:: Ab-initio phonon calculation for Rb2NbAgS4 / Fddd (70) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: Fddd (70), Phonon, and Rb2NbAgS4
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for Ba(InS2)2 / Fddd (70) / materials id 21943

Description/Abstract:: Ab-initio phonon calculation for Ba(InS2)2 / Fddd (70) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: Ba(InS2)2, Fddd (70), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for Na2SnSe3 / P2_1/c (14) / materials id 568543

Description/Abstract:: Ab-initio phonon calculation for Na2SnSe3 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: Na2SnSe3, 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 SrAlF5 / P2_1/c (14) / materials id 16557

Description/Abstract:: Ab-initio phonon calculation for SrAlF5 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:: P2_1/c (14), Phonon, and SrAlF5
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for PbSe2O5 / P2_1/c (14) / materials id 662535

Description/Abstract:: Ab-initio phonon calculation for PbSe2O5 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: P2_1/c (14), PbSe2O5, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for Sb6O13 / P2_1/m (11) / materials id 684679

Description/Abstract:: Ab-initio phonon calculation for Sb6O13 / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:: P2_1/m (11), Phonon, and Sb6O13
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for Na5TlO4 / Pbca (61) / materials id 7652

Description/Abstract:: Ab-initio phonon calculation for Na5TlO4 / Pbca (61) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:: Na5TlO4, Pbca (61), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 26/05/2023

Ab-initio phonon calculation for Ca2Zr5Ti2O16 / Pbca (61) / materials id 667369

Description/Abstract:: Ab-initio phonon calculation for Ca2Zr5Ti2O16 / Pbca (61) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:: Ca2Zr5Ti2O16, Pbca (61), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for SbO2F / C2/c (15) / materials id 752753

Description/Abstract:: Ab-initio phonon calculation for SbO2F / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon r...
Keyword:: C2/c (15), Phonon, and SbO2F
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for K2PtI6 / P4/mnc (128) / materials id 28247

Description/Abstract:: Ab-initio phonon calculation for K2PtI6 / P4/mnc (128) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: K2PtI6, P4/mnc (128), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for LiSiBiO4 / Pnma (62) / materials id 752501

Description/Abstract:: Ab-initio phonon calculation for LiSiBiO4 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:: LiSiBiO4, Phonon, and Pnma (62)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Dy2TeO6 / P321 (150) / materials id 769039

Description/Abstract:: Ab-initio phonon calculation for Dy2TeO6 / P321 (150) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:: Dy2TeO6, P321 (150), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Rb2AgAu3I8 / C2/c (15) / materials id 570536

Description/Abstract:: Ab-initio phonon calculation for Rb2AgAu3I8 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: C2/c (15), Phonon, and Rb2AgAu3I8
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for K2Cd3S4 / Pnma (62) / materials id 18101

Description/Abstract:: Ab-initio phonon calculation for K2Cd3S4 / Pnma (62) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon...
Keyword:: K2Cd3S4, Phonon, and Pnma (62)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Sm(ErSe2)3 / P2_1/m (11) / materials id 13282

Description/Abstract:: Ab-initio phonon calculation for Sm(ErSe2)3 / P2_1/m (11) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:: P2_1/m (11), Phonon, and Sm(ErSe2)3
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Li7TaO6 / R3 (146) / materials id 28891

Description/Abstract:: Ab-initio phonon calculation for Li7TaO6 / R3 (146) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: Li7TaO6, Phonon, and R3 (146)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for La2Th5O13 / R3m (160) / materials id 756142

Description/Abstract:: Ab-initio phonon calculation for La2Th5O13 / R3m (160) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: La2Th5O13, Phonon, and R3m (160)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Ca3(GaN2)2 / C2/c (15) / materials id 571162

Description/Abstract:: Ab-initio phonon calculation for Ca3(GaN2)2 / C2/c (15) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: C2/c (15), Ca3(GaN2)2, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for ScOF / P2_1/c (14) / materials id 4662

Description/Abstract:: Ab-initio phonon calculation for ScOF / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: P2_1/c (14), Phonon, and ScOF
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for RbPbF3 / Cc (9) / materials id 674508

Description/Abstract:: Ab-initio phonon calculation for RbPbF3 / Cc (9) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon raw...
Keyword:: Cc (9), Phonon, and RbPbF3
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for LaTiNO2 / P2_1 (4) / materials id 775918

Description/Abstract:: Ab-initio phonon calculation for LaTiNO2 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: LaTiNO2, P2_1 (4), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for NbSbO4 / Pna2_1 (33) / materials id 3491

Description/Abstract:: Ab-initio phonon calculation for NbSbO4 / Pna2_1 (33) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:: NbSbO4, Phonon, and Pna2_1 (33)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for LiSb3O8 / P2_1/c (14) / materials id 29892

Description/Abstract:: Ab-initio phonon calculation for LiSb3O8 / P2_1/c (14) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: LiSb3O8, 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 Sm2SiSeO4 / Pbcm (57) / materials id 18610

Description/Abstract:: Ab-initio phonon calculation for Sm2SiSeO4 / Pbcm (57) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: Pbcm (57), Phonon, and Sm2SiSeO4
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for LiGaAs2O7 / C2 (5) / materials id 545346

Description/Abstract:: Ab-initio phonon calculation for LiGaAs2O7 / C2 (5) Phonon band structure, phonon DOS, thermal properties at constant volume, and phonon ...
Keyword:: C2 (5), LiGaAs2O7, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for CsK2Ho(PO4)2 / P-3m1 (164) / materials id 573324

Description/Abstract:: Ab-initio phonon calculation for CsK2Ho(PO4)2 / P-3m1 (164) Phonon band structure, phonon DOS, thermal properties at constant volume, and...
Keyword:: CsK2Ho(PO4)2, P-3m1 (164), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Ba2YC2(O2F)3 / Pbcn (60) / materials id 8985

Description/Abstract:: Ab-initio phonon calculation for Ba2YC2(O2F)3 / Pbcn (60) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:: Ba2YC2(O2F)3, Pbcn (60), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Sr3SiO5 / I4/mcm (140) / materials id 979932

Description/Abstract:: Ab-initio phonon calculation for Sr3SiO5 / I4/mcm (140) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: I4/mcm (140), Phonon, and Sr3SiO5
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Li4H6Os / R-3c (167) / materials id 642996

Description/Abstract:: Ab-initio phonon calculation for Li4H6Os / R-3c (167) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:: Li4H6Os, Phonon, and R-3c (167)
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for Nb2Bi2PbO9 / Cmc2_1 (36) / materials id 583454

Description/Abstract:: Ab-initio phonon calculation for Nb2Bi2PbO9 / Cmc2_1 (36) Phonon band structure, phonon DOS, thermal properties at constant volume, and p...
Keyword:: Cmc2_1 (36), Nb2Bi2PbO9, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for K2PdCl4 / P4/mmm (123) / materials id 22956

Description/Abstract:: Ab-initio phonon calculation for K2PdCl4 / P4/mmm (123) Phonon band structure, phonon DOS, thermal properties at constant volume, and pho...
Keyword:: K2PdCl4, P4/mmm (123), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for CsErZnTe3 / Cmcm (63) / materials id 569107

Description/Abstract:: Ab-initio phonon calculation for CsErZnTe3 / Cmcm (63) Phonon band structure, phonon DOS, thermal properties at constant volume, and phon...
Keyword:: Cmcm (63), CsErZnTe3, and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

Ab-initio phonon calculation for KSb(PS3)2 / P2_1 (4) / materials id 556609

Description/Abstract:: Ab-initio phonon calculation for KSb(PS3)2 / P2_1 (4) Phonon band structure, phonon DOS, thermal properties at constant volume, and phono...
Keyword:: KSb(PS3)2, P2_1 (4), and Phonon
Resource Type:: Dataset
Data origin:: simulation
Author:: Atsushi Togo
Date Uploaded:: 27/05/2023

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