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Absorption spectra of the purple nonsulfur bacteria light-harvesting complex: A DFT study of the B800 part / L. V. Begunovich, E. A. Kovaleva, M. M. Korshunov, V. F. Shabanov // J. Photochem. Photobiol. A: Chem. - 2024. - Vol. 450. - Ст. 115454, DOI 10.1016/j.jphotochem.2023.115454. - Cited References: 42. - This work was supported by the state assignment of the Ministry of Science and Higher Education of the Russian Federation. Authors would like to thank Information Technology Centre, Novosibirsk State University for providing access to their supercomputers. L.V.B. would like to thank Irkutsk Supercomputer Center of SB RAS for providing the access to HPC-cluster «Akademik V.M. Matrosov» (Irkutsk Supercomputer Center of SB RAS, Irkutsk: ISDCT SB RAS; http://hpc.icc.ru, accessed 20.10.2023) . - ISSN 1010-6030. - ISSN 1873-2666
Кл.слова (ненормированные):
Photosynthesis -- LH2 -- Light harvesting -- Rhodoblastus acidophilus -- Bacteriochlorophyll -- DFT -- DFTB -- Optical spectra
Аннотация: We’ve studied the B800 part of Rhodoblastus acidophilus light-harvesting complex (LH2) by several quantum chemical techniques based on the density functional theory (DFT) and determined the specific method and a minimal reliable model suitable for further studies of the LH2. In addition to bacteriochlorophyll a molecules, the minimal model includes two α and one β chain amino acids. Within the model, we are able to reproduce the contribution of the B800 ring of nine bacteriochlorophyll a molecules to the near infrared Qy absorption band. We also discuss the use of hybrid DFT calculations for precise energy and optical estimations and DFT-based tight binding (DFTB) method for the large-scale calculations. Crucial importance of Hartree-Fock exchange interaction for the correct description of B800 peak position was shown.

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Держатели документа:
Federal Research Center KSC SB RAS, Krasnoyarsk, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, Russia

Доп.точки доступа:
Begunovich, L. V.; Kovaleva, E. A.; Korshunov, M. M.; Коршунов, Максим Михайлович; Shabanov, V. F.; Шабанов, Василий Филиппович
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Anisotropic quasiparticle lifetimes in Fe-based superconductors / A. F. Kemper [et al.] // Phys. Rev. B. - 2011. - Vol. 83, Is. 18. - Ст. 184516, DOI 10.1103/PhysRevB.83.184516. - Cited References: 43. - We thank O. Dolgov, R. Hackl, D. Maslov, I. Mazin, B. Muschler, V. Mishra, and J. Schmalian for useful discussions. A. F. K. and T. P. D. thank the Walther MeiBner Institut for their hospitality. A. F. K., M. M. K., and P. J. H. acknowledge support from DOE Grant No. DE-FG02-05ER46236. M. M. K. acknowledges support from RFBR (Grant No. 09-02-00127), Presidium of RAS program "Quantum physics of condensed matter" N5.7, FCP Scientific and Research-and-Educational Personnel of Innovative Russia for 2009-2013 (GK P891), and President of Russia (Grant No. MK-1683.2010.2). A. F. K. and T. P. D. acknowledge support from DOE Grant No. DE-AC02-76SF00515. H.-P. C. and J.N.F. acknowledge DOE/BES Grant No. DE-FG02-02ER45995. . - ISSN 1098-0121

РУБ Physics, Condensed Matter
Рубрики:
ELECTRONIC RAMAN-SCATTERING
Аннотация: We study the dynamical quasiparticle scattering by spin and charge fluctuations in Fe-based pnictides within a five-orbital model with on-site interactions. The leading contribution to the scattering rate is calculated from the second-order diagrams with the polarization operator calculated in the random-phase approximation. We find one-particle scattering rates which are highly anisotropic on each Fermi surface sheet due to the momentum dependence of the spin susceptibility and the multiorbital composition of each Fermi pocket. This fact, combined with the anisotropy of the effective mass, produces disparity between electrons and holes in conductivity, the Hall coefficient, and the Raman initial slope, in qualitative agreement with experimental data.

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Держатели документа:
[Kemper, A. F.
Devereaux, T. P.
Hirschfeld, P. J.] Stanford Inst Mat & Energy Sci, SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA
[Kemper, A. F.
Devereaux, T. P.
Hirschfeld, P. J.] Stanford Univ, Geballe Lab Adv Mat, Stanford, CA 94305 USA
[Kemper, A. F.
Korshunov, M. M.
Fry, J. N.
Cheng, H-P.
Hirschfeld, P. J.] Univ Florida, Dept Phys, Gainesville, FL 32611 USA
[Korshunov, M. M.] Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
ИФ СО РАН
Stanford Institute for Materials and Energy Science, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, United States
Geballe Laboratory for Advanced Materials, Stanford University, Stanford, CA 94305, United States
Department of Physics, University of Florida, Gainesville, FL 32611, United States
L.V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation

Доп.точки доступа:
Kemper, A. F.; Korshunov, M. M.; Коршунов, Максим Михайлович; Devereaux, T. P.; Fry, J. N.; Cheng, H. P.; Hirschfeld, P. J.
}
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Anomalous in-plane electronic scattering in charge ordered Na 0.41CoO 2•0.6H 2O / G. X. Cao [et al.] // Phys. Rev. Lett. - 2012. - Vol. 108, Is. 23. - Ст. 236401, DOI 10.1103/PhysRevLett.108.236401. - Cited References: 41. - We thank H. Habermeier, D. Mandrus, B. C. Sales, I. Eremin, I. I. Mazin, and P. J. Hirschfeld for useful discussions. G. Cao acknowledges support from NSFC (No. 10804068, 10774097). M. M. K. acknowledges support from RFBR (Grant No. 09-02-00127), Presisium of RAS program "Quantum physics of condensed matter" N5.7, Integration Grant of SBRAS-UrBRAS N40, and Russian FCP (GK 16.740.12.0731), and The Dynasty Foundation and ICFPM. Work at ORNL was supported by the Department of Energy, BES, Materials Science and Engineering Division. . - ISSN 0031-9007

РУБ Physics, Multidisciplinary
Рубрики:
SUPERCONDUCTIVITY
   TRIPLET
   FLUCTUATIONS
   IONS
Аннотация: We report electronic transport measurements on high quality floating zone grown NaxCoO2 and Na0.41CoO2·0.6H2O single crystals. We find an in-plane electronic scattering minimum near 11 K and a clear charge ordering at approximately 50 K. The electronic and magnetic properties in hydrated and nonhydrated Na0.41CoO2 samples are similar at higher temperature, but evolve in markedly different ways below ∼50 K, where a strong ferromagnetic tendency is observed in the hydrated sample. Model calculations show the relationship of this tendency to the structure of the Fermi surface. The results, particularly the clear differences between the hydrated and nonhydrated material show a substantially enhanced ferromagnetic tendency upon hydration. Implications for superconductivity are discussed.

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Держатели документа:
[Cao, Guixin
Gao, Yuze
Le Tacon, Mathieu
Lin, Chengtian] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany
[Cao, Guixin] Shanghai Univ, Dept Phys, Shanghai 200444, Peoples R China
[Cao, Guixin] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA
[Korshunov, Maxim M.] Univ Florida, Dept Phys, Gainesville, FL 32611 USA
[Korshunov, Maxim M.] Russian Acad Sci, Siberian Branch, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
[Korshunov, Maxim M.] Siberian Fed Univ, Krasnoyarsk 660041, Russia
[Singh, David J.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA

Доп.точки доступа:
Cao, G. X.; Korshunov, M. M.; Коршунов, Максим Михайлович; Gao, Y. Z.; Le Tacon, M.; Singh, D. J.; Lin, C. T.
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Application of the new LDA plus GTB method for the band structure calculation of n-type cuprates / M. M. Korshunov [et al.] // Physica B. - 2006. - Vol. 378-80: International Conference on Strongly Correlated Electron Systems (SECES 05) (JUL 26-30, 2005, Vienna, AUSTRIA). - P. 459-460, DOI 10.1016/j.physb.2006.01.340. - Cited References: 11 . - ISSN 0921-4526

РУБ Physics, Condensed Matter
Рубрики:
SUPERCONDUCTIVITY
PARAMETERS
DENSITY
Кл.слова (ненормированные):
strongly correlated electron systems -- superconductivity -- n-type cuprates -- n-type cuprates -- Strongly correlated electron systems -- Superconductivity -- Electronic structure -- Hamiltonians -- Mathematical models -- Oxide superconductors -- Perturbation techniques -- Intercluster hopping -- N-type cuprates -- Strongly correlated electron systems -- Band structure
Аннотация: A novel hybrid scheme is proposed and applied for band structure calculations of undoped n-type cuprate Nd2CuO4. The ab initio LDA calculation is used to obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic structure within this model is calculated by the generalized tight-binding (GTB) method, that combines the exact diagonalization of the model Hamiltonian for a small cluster with perturbation treatment of the intercluster hopping and interactions. For Nd2CuO4, this scheme results in charge transfer insulator with value of the gap and band dispersion in agreement to the experimental data. (c) 2006 Elsevier B.V. All rights reserved.

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Держатели документа:
Russian Acad Sci, LV Kirensky Phys Inst, Siberian Branch, Krasnoyarsk 660036, Russia
Russian Acad Sci, Inst Met Phys, Ural Div, Ekaterinburg 620219, Russia
ИФ СО РАН
L.V. Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, 660036 Krasnoyarsk, Russian Federation
Institute of Metal Physics, Russian Academy, Sciences-Ural Division, GSP-170, 620219 Yekaterinburg, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович; Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Gavrichkov, V. A.; Гавричков, Владимир Александрович; Nekrasov, I. A.; Pchelkina, Z. V.; Anisimov, V. I.
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Article simplicity out of complexity: Band structure for w20o58 superconductor / A. A. Slobodchikov, I. A. Nekrasov, N. S. Pavlov, M. M. Korshunov // Nanomaterials. - 2021. - Vol. 11, Is. 1. - Ст. 97. - P. 1-10, DOI 10.3390/nano11010097. - Cited References: 31. - This work was supported in part by RFBR grants No. 18-02-00281, 20-02-00011 (IAN, NSP, AAS), by RFBR and Government of Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science to the Research Projects “Electronic correlation effects and multiorbital physics in iron-based materials and cuprates” grant No. 19-42-240007 (MMK), and by the Program of Ministry of Education and Science of the Russian Federation No. 2020-1902-01-239. NSP work was also supported in part by the President of Russia grant for young scientists No. MK-1683.2019.2 . - ISSN 2079-4991
Кл.слова (ненормированные):
Band structure -- DFT -- Superconductivity
Аннотация: The band structure, density of states, and the Fermi surface of a recently discovered superconductor, oxygen-deficient tungsten oxide WO2.9 that is equivalent to W20O58, is studied within the density functional theory (DFT) in the generalized gradient approximation (GGA). Here we show that despite the extremely complicated structure containing 78 atoms in the unit cell, the low-energy band structure is quite feasible. Fermi level is crossed by no more than 10 bands per one spin projection (and even 9 bands per pseudospin projection when the spin-orbit coupling is considered) originating from the t2g 5d-orbitals of tungsten atoms forming zigzag chains. These bands become occupied because of the specific zigzag octahedra distortions. To demonstrate the role of distortions, we compare band structures of W20O58 with the real crystal structure and with the idealized one. We also propose a basis for a minimal low-energy tight-binding model for W20O58.

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Держатели документа:
Institute of Electrophysics, Russian Academy of Sciences, Ural Branch, Ekaterinburg, 620016, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Slobodchikov, A. A.; Nekrasov, I. A.; Pavlov, N. S.; Korshunov, M. M.; Коршунов, Максим Михайлович
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    Korshunov, M. M.
    Band structure modification due to the spin-orbit coupling in the three-orbital model for iron pnictides / M. M. Korshunov, Y. N. Togushova // J. Sib. Fed. Univ. Math. Phys. - 2018. - Vol. 11, Is. 4. - P. 430-437 ; Журн. СФУ. Сер. "Математика и физика", DOI 10.17516/1997-1397-2018-11-4-430-437. - Cited References: 14. - This work was supported in part by the Russian Foundation for Basic Research (grant 16-02-00098) and BASIS Foundation for Development of Theoretical Physics and Mathematics. . - ISSN 1997-1397. - ISSN 2313-6022
   Перевод заглавия: Изменение зонной структуры из-за спин-орбитального взаимодействия в трехорбитальной модели пниктидов железа

РУБ Physics
Рубрики:
SUPERCONDUCTING STATE
Кл.слова (ненормированные):
Fe-based superconductors -- spin-orbit coupling -- band structure -- Fermi surface -- сверхпроводники на основе железа -- спин-орбитальное взаимодействие -- зонная структура -- поверхность Ферми
Аннотация: We study the effect of the spin-orbit coupling on the band structure and the Fermi surface of the three-orbital model within the two-iron Brillouin zone. Due to the presence of two irons in the crystallographically correct unit cell, the spin-orbit coupling can be divided into the intra- and intercell parts with respect to the one-iron unit cell. We show that the intercell part produces the reconstruction of the Fermi surface in the form of the pronounced splitting between the previously degenerate electron (π, π)-pockets along the (0, π) - (π, π) direction. Intracell part shifts the bands around (0, 0) point and removes degeneracy there. There are also some other band shifts but they should not affect the low-energy physics because they occur at energy scales of about 1 eV below the Fermi level.
Исследовано влияние спин-орбитального взаимодействия на зонную сруктуру и поверхность Ферми трехорбитальной модели в зоне Бриллюэна двух атомов железа на ячейку. Из-за присутствия двух атомов железа в кристаллографической элементарной ячейке спин-орбитальное взаимодействие можно разделить на внутри- и межъячеечную части по отношению к элементарной ячейке решетки железа. Показано, что межъячеечная часть приводит к реконструкции поверхности Ферми в виде выраженного расщепления между ранее вырожденными электронными карманами в точке (π ;π ) вдоль направления (0; π) − (π; π). Внутриячеечная часть приводит к сдвигу зон вблизи точки (0; 0) и снимает там вырождение. Также имеют место другие сдвиги зон, но они не должны влиять на низкоэнергетическую физику, поскольку возникают на энергиях порядка 1 eV ниже уровня Ферми.

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Держатели документа:
Siberian Fed Univ, Svobodny 79, Krasnoyarsk 660041, Russia.
Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.

Доп.точки доступа:
Togushova, Yu.N.; Тогушова, Ю. Н.; Коршунов, Максим Михайлович; Russian Foundation for Basic Research [16-02-00098]; BASIS Foundation for Development of Theoretical Physics and Mathematics

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Begunovich, L. V.
Band structure of organic-ion-intercalated (EMIM)xFeSe superconductor / L. V. Begunovich, M. M. Korshunov // Materials. - 2022. - Vol. 15, Is. 5. - Ст. 1856, DOI 10.3390/ma15051856. - Cited References: 62. - This work was supported in part by Russian Science Foundation (Project 19-73-10015) . - ISSN 1996-1944
Кл.слова (ненормированные):
Band structure -- DFT -- Iron-based superconductors
Аннотация: The band structure and the Fermi surface of the recently discovered superconductor (EMIM)xFeSe are studied within the density functional theory in the generalized gradient approximation. We show that the bands near the Fermi level are formed primarily by Fe-d orbitals. Although there is no direct contribution of EMIM orbitals to the near-Fermi level states, the presence of organic cations leads to a shift of the chemical potential. It results in the appearance of small electron pockets in the quasi-two-dimensional Fermi surface of (EMIM)xFeSe.

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Держатели документа:
Siberian Federal University, Svobodny Prospect 79, Krasnoyarsk, 660041, Russian Federation
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович
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Band structure of tungsten oxide W20O58 with ideal octahedra / M. M. Korshunov, I. A. Nekrasov, N. S. Pavlov, A. A. Slobodchikov // JETP Letters. - 2021. - Vol. 113, Is. 1. - P. 57-60, DOI 10.1134/S0021364021010057. - Cited References: 38. - This work was supported by the Russian Foundation for Basic Research, the Government of Krasnoyarsk Territory, and Krasnoyarsk Regional Fund of Science (project no. 19-42-240007 “Electronic Correlation Effects and Multiorbital Physics in Iron-Based Materials and Cuprates,” M.M.K.), by the Russian Foundation for Basic Research (project nos. 18-02-00281 and 20-02-00011, I.A.N., N.S.P., A.A.S.), and by the of the President of the Russian Federation for State Support of Young Scientists and Leading Scientific Schools (project no. MK-1683.2019.2, N.S.P. and A.A.S.) . - ISSN 0021-3640
Аннотация: The band structure, density of states, and the Fermi surface of a tungsten oxide WO2.9 with idealized crystal structure (ideal octahedra WO6 creating a “square lattice”) is obtained within the density functional theory in the generalized gradient approximation. Because of the oxygen vacancies ordering this system is equivalent to the compound W20O58 (Magneli phase), which has 78 atoms in unit cell. We show that 5d-orbitals of tungsten atoms located immediately around the voids in the zigzag chains of edge-sharing octahedra give the dominant contribution near the Fermi level. These particular tungsten atoms are responsible of low-energy properties of the system.

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Публикация на русском языке Зонная структура оксида вольфрама W20O58 с идеальными октаэдрами [Текст] / М. М. Коршунов, И. А. Некрасов, Н. С. Павлов, А. А. Слободчиков // Письма в ЖЭТФ. - 2021. - Т. 113 Вып. 1. - С. 63-67

Держатели документа:
Kirensky Institute of Physics, Federal Research Center KSC, Siberian Branch, Russian Academy of Sciences, Akademgorodok, Krasnoyarsk, 660036, Russian Federation
Institute of Electrophysics, Ural Branch, Russian Academy of Sciences, Yekaterinburg, 620016, Russian Federation

Доп.точки доступа:
Korshunov, M. M.; Коршунов, Максим Михайлович; Nekrasov, I. A.; Pavlov, N. S.; Slobodchikov, A. A.
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    Ivanov, D. A.
    Changes of the Fermi surface topology in the three-orbital model for iron pnictides with the spin-orbit coupling / D. A. Ivanov, Y. N. Togushova, M. M. Korshunov // J. Sib. Fed. Univ. Math. Phys. - 2023. - Vol. 16, Is. 6. - P. 795-803 ; Журн. СФУ. Матем. и физ. - Cited References: 28 . - ISSN 1997-1397. - ISSN 2313-6022
   Перевод заглавия: Изменение топологии поверхности Ферми в трехорбитальной модели пниктидов железа со спин-орбитальным взаимодействием
Кл.слова (ненормированные):
Fe-based superconductors -- spin-orbit coupling -- band structure -- Fermi surface -- сверхпроводники на основе железа -- спин-орбитальное взаимодействие -- зонная структура -- поверхность Ферми
Аннотация: Effect of the spin-orbit coupling on the band structure and the Fermi surface of the three-orbital model is studied. The inter-orbital part of the model is reformulated to fully conform with the iron lattice symmetry. Because there are two iron ions in the unit cell, we introduce the intra-and inter-ion spin-orbit coupling constants to separate the effect of the related couplings on the band structure and the Fermi surface. Both the intra-and inter-ion parts lift the degeneracy of some bands at the Γ = (0, 0) point and the splitting of bands along the (0, π) ‒ (π, π) direction of the Brillouin zone. We show that the inter-ion part of the spin-orbit coupling leads to the topological change of the Fermi surface — the splitting of two Fermi surface sheets around the M = (π, π) point.
Изучено влияние спин-орбитального взаимодействия на зонную структуру и поверхность Ферми в трехорбитальной модели. Межорбитальная часть модели изменена для полного соответствия с симметрией решетки железа. Из-за наличия двух ионов железа в элементарной ячейке мы вводим внутри- и межионную константы спин-орбитального взаимодействия для разделения эффектов соответствующих взаимодействий на зонную структуру и поверхность Ферми. И внутри, и межионная части снимают вырождение некоторых зон в точке Γ = (0, 0) и вырождение вдоль направления (0, π) − (π, π) зоны Бриллюэна. Показано, что межионная часть спин-орбитального взаимодействия приводит к изменению топологии поверхности Ферми, а именно к разделению листов поверхности Ферми вблизи точки M = (π, π).

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Держатели документа:
Siberian Federal University, Krasnoyarsk, Russian Federation
Kirensky Institute of Physics Federal Research Center KSC SB RAS, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Togushova, Y. N.; Korshunov, M. M.; Коршунов, Максим Михайлович

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10.

Korshunov, M. M.
Cluster perturbation approach to iron-based superconductors / M. M. Korshunov, S. V. Nikolaev, Yu. N. Togushova // Quant. in Complex Matter: Supercond., Magnet. and Ferroelectr. : book of abstracts / ed. A. Bianconi. - Rome, 2016. - P. 148. - References: 8. - This work was partially supported by the RFBR (grant 16-02-00098) . - ISBN 978-88-6683-055-9

Материалы конференции

Доп.точки доступа:
Bianconi, A. \ed.\; Nikolaev, S. V.; Николаев, Сергей Викторович; Togushova, Yu. N.; Тогушова, Ю. Н.; Коршунов, Максим Михайлович; Quantum in Complex Matter: Superconductivity, Magnetism and Ferroelectricity, International conference(20 ; 2016 ; Jun. ; 23-29 ; Ischia, Italy)
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