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RESEARCH PAPER · Annual Review of Materials Research · 2015

Predicting and Designing Optical Properties of Inorganic Materials

James M. Rondinelli, Emmanouil Kioupakis

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Predicting and Designing Optical Properties of Inorganic MaterialsOriginalAnisotropic Spin Transport and Strong Visible-Light Absorbance in Few-Layer SnSe and GeSe359Bidenticity-Enhanced Second Harmonic Generation from Pb Chelation in Pb3Mg3TeP2O14169Surface-state dependent optical properties of OH-, F-, and H-terminated 4H-SiC quantum dots19An efficient ab-initio quasiharmonic approach for the thermodynamics of solids89Synthesis, Characterization, and Theoretical Studies of (Pb4O)Pb2B6O14: A New Lead(II) Borate with Isolated Oxygen-Centered Pb4O Tetrahedra and Large Second Harmonic Generation Response41Determination of crystal orientation in organic thin films using optical microscopy22Progress in discovery and structural design of color conversion phosphors for LEDs1095Deep ultraviolet emission from ultra-thin GaN/AlN heterostructures91Electronic and optical properties of oxygen vacancies in amorphous Ta 2 O 5 from first principles59First-Principles Calculations of Electronic, Optical, and Transport Properties of Materials for Energy Applications0Bi3OF3(IO3)4: Metal Oxyiodate Fluoride Featuring a Carbon-Nanotube-like Topological Structure with Large Second Harmonic Generation Response121Polar Oxides without Inversion Symmetry through Vacancy and Chemical Order43Chemistry-Inspired Adaptable Framework Structures368Pb@Pb8 Basket-like-Cluster-Based Lead Tellurate–Nitrate Kleinman-Forbidden Nonlinear-Optical Crystal: Pb9Te2O13(OH)(NO3)326Electronic and Optical Properties of Two-Dimensional GaN from First-Principles218Acentric La3(IO3)8(OH) and La(IO3)2(NO3): Partial Substitution of Iodate Anions in La(IO3)3 by Hydroxide or Nitrate Anion55A Member of Fluorooxoborates: Li2Na0.9K0.1B5O8F2 with the Fundamental Building Block B5O10F2 and a Short Cutoff Edge27A Series of Mixed-Metal Germanium Iodates as Second-Order Nonlinear Optical Materials71Computer-Assisted Design of a Superior Be 2 BO 3 F Deep-Ultraviolet Nonlinear-Optical Material41Structural, electronic and optical properties of model silicon quantum dots: A computational study1Recent theoretical progress in the organic/metal-organic sensitizers as the free dyes, dye/TiO2 and dye/electrolyte systems; Structural modifications and solvent effects on their performance38The must-have and nice-to-have experimental and computational requirements for functional frequency doubling deep-UV crystals242Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials195Effect of growth temperature on the structural and optical properties of few-layer hexagonal boron nitride by molecular beam epitaxy39Electronic and Optical Properties of Two-Dimensional α-PbO from First Principles21Structure Dependent Phase Stability and Thermal Expansion of Ruddlesden–Popper Strontium Titanates25(H 3 O)HCs 2 Nb(IO 3 ) 9 and SrNbO(IO 3 ) 5 : a facile synthetic method using hydrofluoric acid as a solubilizer19Enhancing Wall-Plug Efficiency for Deep-UV Light-Emitting Diodes: From Crystal Growth to Devices3Metal-free perovskites for non linear optical materials70A Niobium Oxyiodate Sulfate with a Strong Second‐Harmonic‐Generation Response Built by Rational Multi‐Component Design114A Niobium Oxyiodate Sulfate with a Strong Second‐Harmonic‐Generation Response Built by Rational Multi‐Component Design25HBa2.5(IO3)6(I2O5) and HBa(IO3)(I4O11): Explorations of Second-Order Nonlinear Optical Materials in the Alkali-Earth Polyiodate System49Heteroanionic Materials by Design: Progress Toward Targeted Properties236Modeling Corrosion with First-Principles Electrochemical Phase Diagrams68Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study89Characterization of the Scattering and Absorption of Colored Zein Colloids in Optically Dense Dispersions14Room-temperature stability of excitons and transverse-electric polarized deep-ultraviolet luminescence in atomically thin GaN quantum wells39Impact of phonons and spin-orbit coupling on Auger recombination in InAs4The Abinitproject: Impact, environment and recent developments743Molecular Beam Epitaxy of Wide Bandgap Al(Ga)N and h-BN for Deep-Ultraviolet Optoelectronics0Optical properties of cubic boron arsenide6ABINIT: Overview and focus on selected capabilities338Optical properties of cubic boron arsenide52Luminescence in Africa: a brief overview [Invited]5Designing a Family of Aluminum-Containing Fluoroborate Crystals with Enhanced Birefringence and Second-Harmonic Generation Coefficients Based on the First-Principles Methods4Cs2ZnSn3S8: A Sulfide Compound Realizes a Large Birefringence by Modulating the Dimensional Structure24β-BaGa 4 Se 7 : a promising IR nonlinear optical crystal designed by predictable structural rearrangement46Theoretical characterization and computational discovery of ultra-wide-band-gap semiconductors with predictive atomistic calculations14Cd 2 (IO 3 )(PO 4 ) and Cd 1.62 Mg 0.38 (IO 3 )(PO 4 ): metal iodate-phosphates with large SHG responses and wide band gaps28Recent progress in generative adversarial networks applied to inversely designing inorganic materials: A brief review50Coordination metal effect on the nonlinear optical properties and biological activity of double selenates8Hg2P2S6: A layered mercury hexathiodiphosphate (IV) with large birefringence11Synthesis and Complete Characterisation of new Oxide Materials by full and Congruent Crystallisation from Glass or the Molten liquid0Recent advances on the synthesis of Sb(III)-based inorganic ultraviolet nonlinear optical materials47Recent Advances in 2D Material Theory, Synthesis, Properties, and Applications341Design Principles for Noncentrosymmetric Materials23Optical properties and electronic structures of intrinsic gapped metals: Inverse materials design principles for transparent conductors15Dissociative ionization of CO2 in XUV pump and IR or visible probe pulses2Second-harmonic generation tensors from high-throughput density-functional perturbation theory15Mg 2 Si and Ca 2 Si semiconductors for photovoltaic applications: Calculations based on density-functional theory and the Bethe-Salpeter equation10Accelerating the discovery of high-performance nonlinear optical materials using active learning and high-throughput screening11Exploring the milarite minerals, Na 2 Mg 5− x M x Si 12 O 30 (M = Co 2+ , Zn 2+ , Ni 2+ , Cu 2+ ) and Na 2 Mg 2.5 Ca 0.5− x Ln x Zn 2 Si 12 O 30 (Ln = Eu 3+ , Tm 3+ , Tb 3+ ), towards new colored compounds, white light emission, and oxygen evolution reaction (OER) properties1Molecular simulations: From fundamental principles to applications in gaseous pollutant control6Compositional Design Guides Property Control in A 2 M 2+ x Ti 1–( x /4) Q 4 Semiconductors6Reproducible density functional theory predictions of bandgaps for materials3The Raman spectra and optical properties of ternary layered boride Ti3AlB4, Zr3AlB4, Hf3AlB4: An ab initio study2Comprehensive Study of Organic and Inorganic Optical Materials: Foundations, Uses, and Prospects for the Future1Effects of Basic Organic Compounds on Corrosion for Fe(110), Cu(111), and Al(111): A Study Using DFT, Reduced Density Gradient, Quantum Theory of Atoms in Molecules, and Monte Carlo Methods1Normalized Descriptor for Unbiased Screening of Second-Order Nonlinear Optical Materials3Application of Machine Learning in Predicting the Properties of Two-Dimensional Semiconductor Materials3Biocomposite materials based on bixin for latent fingerprint development: Evaluation of powder and liquid approaches0

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  1. Anisotropic Spin Transport and Strong Visible-Light Absorbance in Few-Layer SnSe and GeSe

    Nano Letters · 2015-09-22

    Guangsha Shi, Emmanouil Kioupakis

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  2. Bidenticity-Enhanced Second Harmonic Generation from Pb Chelation in Pb3Mg3TeP2O14

    Journal of the American Chemical Society · 2015-12-20

    Hongwei Yu, Weiguo Zhang, Joshua Young, James M. Rondinelli, P. Shiv Halasyamani

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  3. Surface-state dependent optical properties of OH-, F-, and H-terminated 4H-SiC quantum dots

    Physical Chemistry Chemical Physics · 2016-01-01

    Marzaini Rashid, Amit K. Tiwari, J. P. Goss, M. J. Rayson, P. R. Briddon, A.B. Horsfall

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  4. An efficient ab-initio quasiharmonic approach for the thermodynamics of solids

    Computational Materials Science · 2016-04-28

    Liang‐Feng Huang, Xue‐Zeng Lu, Emrys Tennessen, James M. Rondinelli

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  5. Synthesis, Characterization, and Theoretical Studies of (Pb4O)Pb2B6O14: A New Lead(II) Borate with Isolated Oxygen-Centered Pb4O Tetrahedra and Large Second Harmonic Generation Response

    The Journal of Physical Chemistry C · 2016-05-23

    Fangfang Zhang, Fangyuan Zhang, Bing‐Hua Lei, Zhihua Yang, Shilie Pan

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  6. Determination of crystal orientation in organic thin films using optical microscopy

    Organic Electronics · 2016-06-25

    Pavlo Fesenko, Cédric Rolin, Robby Janneck, Satya Prakash Bommanaboyena, Heiko Gaethje, Paul L. Heremans, Jan Genoe

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  7. Progress in discovery and structural design of color conversion phosphors for LEDs

    Progress in Materials Science · 2016-09-20

    Zhiguo Xia, Quanlin Liu

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  8. Deep ultraviolet emission from ultra-thin GaN/AlN heterostructures

    Applied Physics Letters · 2016-12-12

    Dylan J. Bayerl, S. M. Islam, Christina M. Jones, Vladimir V Protasenko, Debdeep Jena, Emmanouil Kioupakis

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  9. Electronic and optical properties of oxygen vacancies in amorphous Ta 2 O 5 from first principles

    Nanoscale · 2016-12-15

    Jihang Lee, Wei Dong Lu, Emmanouil Kioupakis

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  10. First-Principles Calculations of Electronic, Optical, and Transport Properties of Materials for Energy Applications

    Deep Blue (University of Michigan) · 2017-01-01

    Guangsha Shi

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  11. Bi3OF3(IO3)4: Metal Oxyiodate Fluoride Featuring a Carbon-Nanotube-like Topological Structure with Large Second Harmonic Generation Response

    Chemistry of Materials · 2017-01-23

    Min Zhang, Xin Su, Miriding Mutailipu, Zhihua Yang, Shilie Pan

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  12. Polar Oxides without Inversion Symmetry through Vacancy and Chemical Order

    Journal of the American Chemical Society · 2017-02-06

    Joshua Young, Eun Ju Moon, Debangshu Mukherjee, Greg Stone, Venkatraman Gopalan, Nasim Alem, Steven J. May, James M. Rondinelli

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  13. Chemistry-Inspired Adaptable Framework Structures

    Accounts of Chemical Research · 2017-04-25

    Zhiguo Xia, Kenneth Reinhard Poeppelmeier

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  14. Pb@Pb8 Basket-like-Cluster-Based Lead Tellurate–Nitrate Kleinman-Forbidden Nonlinear-Optical Crystal: Pb9Te2O13(OH)(NO3)3

    Inorganic Chemistry · 2017-06-26

    Yi-Gang Chen, Nan Qing Yang, Xingxing Jiang, Yao Guo, Xian‐Ming Zhang

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  15. Electronic and Optical Properties of Two-Dimensional GaN from First-Principles

    Nano Letters · 2017-10-25

    Nocona Sanders, Dylan J. Bayerl, Guangsha Shi, Kelsey Mengle, Emmanouil Kioupakis

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  16. Acentric La3(IO3)8(OH) and La(IO3)2(NO3): Partial Substitution of Iodate Anions in La(IO3)3 by Hydroxide or Nitrate Anion

    Inorganic Chemistry · 2017-11-09

    Fei‐Fei Mao, Chun‐Li Hu, Bingxuan Li, Jiang‐Gao Mao

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  17. A Member of Fluorooxoborates: Li2Na0.9K0.1B5O8F2 with the Fundamental Building Block B5O10F2 and a Short Cutoff Edge

    Inorganic Chemistry · 2018-01-02

    Shujuan Han, Ying Wang, Bingbing Zhang, Zhihua Yang, Shilie Pan

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  18. A Series of Mixed-Metal Germanium Iodates as Second-Order Nonlinear Optical Materials

    Chemistry of Materials · 2018-03-13

    Fei‐Fei Mao, Chun‐Li Hu, Jin Chen, Jiang‐Gao Mao

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  19. Computer-Assisted Design of a Superior Be 2 BO 3 F Deep-Ultraviolet Nonlinear-Optical Material

    Inorganic Chemistry · 2018-04-27

    Qiang Bian, Zhihua Yang, Yanchao Wang, Miriding Mutailipu, Yanming Ma, Shilie Pan

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  20. Structural, electronic and optical properties of model silicon quantum dots: A computational study

    Physica E Low-dimensional Systems and Nanostructures · 2018-05-30

    Sapna Bondwal, Pallavi Debnath, Pompozhi Protasis Thankachan

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  21. Recent theoretical progress in the organic/metal-organic sensitizers as the free dyes, dye/TiO2 and dye/electrolyte systems; Structural modifications and solvent effects on their performance

    Renewable and Sustainable Energy Reviews · 2018-07-04

    Foroogh Arkan, Mohammad Izadyar

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  22. The must-have and nice-to-have experimental and computational requirements for functional frequency doubling deep-UV crystals

    Nature Communications · 2018-07-24

    P. Shiv Halasyamani, James M. Rondinelli

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  23. Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials

    Journal of the American Chemical Society · 2018-07-27

    Bing‐Hua Lei, Zhihua Yang, Hongwei Yu, Chao Cao, Zhi Li, Cong Hu, Kenneth Reinhard Poeppelmeier, Shilie Pan

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  24. Effect of growth temperature on the structural and optical properties of few-layer hexagonal boron nitride by molecular beam epitaxy

    Optics Express · 2018-08-23

    David Arto Laleyan, Kelsey Mengle, Songrui Zhao, Yongjie Wang, Emmanouil Kioupakis, Zetian Mi

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  25. Electronic and Optical Properties of Two-Dimensional α-PbO from First Principles

    Chemistry of Materials · 2018-09-13

    Suvadip Das, Guangsha Shi, Nocona Sanders, Emmanouil Kioupakis

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  26. Structure Dependent Phase Stability and Thermal Expansion of Ruddlesden–Popper Strontium Titanates

    Chemistry of Materials · 2018-09-26

    Liang‐Feng Huang, Nathan Z. Koocher, Mingqiang Gu, James M. Rondinelli

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  27. (H 3 O)HCs 2 Nb(IO 3 ) 9 and SrNbO(IO 3 ) 5 : a facile synthetic method using hydrofluoric acid as a solubilizer

    Chemical Communications · 2019-01-01

    Fei‐Fei Mao, Chun‐Li Hu, Jin Chen, Ru‐Ling Tang, Bao-Lin Wu, Jiang‐Gao Mao

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  28. Enhancing Wall-Plug Efficiency for Deep-UV Light-Emitting Diodes: From Crystal Growth to Devices

    Solid state lighting technology and application series · 2019-01-01

    S. M. Islam, Vladimir V Protasenko, Shyam Bharadwaj, Jai Kishan Verma, Kevin Lee, Huili Grace Xing, Debdeep Jena

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  29. Metal-free perovskites for non linear optical materials

    Chemical Science · 2019-01-01

    Thomas W. Kasel, Zeyu Deng, Austin M. Mroz, Christopher H. Hendon, Keith T. Butler, Pieremanuele Canepa

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  30. A Niobium Oxyiodate Sulfate with a Strong Second‐Harmonic‐Generation Response Built by Rational Multi‐Component Design

    Angewandte Chemie International Edition · 2019-01-21

    Hong‐Xin Tang, Yu‐Xiao Zhang, Chao Zhuo, Ruibiao Fu, Hua Lin, Zuju Ma, Xin‐Tao Wu

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  31. A Niobium Oxyiodate Sulfate with a Strong Second‐Harmonic‐Generation Response Built by Rational Multi‐Component Design

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    Hong‐Xin Tang, Yu‐Xiao Zhang, Chao Zhuo, Ruibiao Fu, Hua Lin, Zuju Ma, Xin‐Tao Wu

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  32. HBa2.5(IO3)6(I2O5) and HBa(IO3)(I4O11): Explorations of Second-Order Nonlinear Optical Materials in the Alkali-Earth Polyiodate System

    Inorganic Chemistry · 2019-03-06

    Fei‐Fei Mao, Chun‐Li Hu, Jin Chen, Baolin Wu, Jiang‐Gao Mao

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  33. Heteroanionic Materials by Design: Progress Toward Targeted Properties

    Advanced Materials · 2019-03-12

    Jaye K. Harada, Nenian Charles, Kenneth Reinhard Poeppelmeier, James M. Rondinelli

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  34. Modeling Corrosion with First-Principles Electrochemical Phase Diagrams

    Annual Review of Materials Research · 2019-03-18

    Liang‐Feng Huang, John R. Scully, James M. Rondinelli

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  35. Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study

    Physical Review Materials · 2019-04-05

    Francesco Naccarato, Francesco Ricci, Jin Suntivich, Geoffroy Hautier, Ludger Wirtz, Gian-Marco Rignanese

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  36. Characterization of the Scattering and Absorption of Colored Zein Colloids in Optically Dense Dispersions

    Langmuir · 2019-08-28

    Frankjen Y. de Boer, Relinde J. A. van Dijk‐Moes, Arnout Imhof, Krassimir P. Velikov

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  37. Room-temperature stability of excitons and transverse-electric polarized deep-ultraviolet luminescence in atomically thin GaN quantum wells

    Applied Physics Letters · 2019-09-23

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  38. Impact of phonons and spin-orbit coupling on Auger recombination in InAs

    Physical review. B./Physical review. B · 2019-10-07

    Jimmy‐Xuan Shen, Daniel Steiauf, Andrew McAllister, Guangsha Shi, Emmanouil Kioupakis, Anderson Janotti, Chris G. Van de Walle

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  39. The Abinitproject: Impact, environment and recent developments

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  40. Molecular Beam Epitaxy of Wide Bandgap Al(Ga)N and h-BN for Deep-Ultraviolet Optoelectronics

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  41. Optical properties of cubic boron arsenide

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  42. ABINIT: Overview and focus on selected capabilities

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  43. Optical properties of cubic boron arsenide

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  44. Luminescence in Africa: a brief overview [Invited]

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  45. Designing a Family of Aluminum-Containing Fluoroborate Crystals with Enhanced Birefringence and Second-Harmonic Generation Coefficients Based on the First-Principles Methods

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  46. Cs2ZnSn3S8: A Sulfide Compound Realizes a Large Birefringence by Modulating the Dimensional Structure

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  47. β-BaGa 4 Se 7 : a promising IR nonlinear optical crystal designed by predictable structural rearrangement

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  48. Theoretical characterization and computational discovery of ultra-wide-band-gap semiconductors with predictive atomistic calculations

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  49. Cd 2 (IO 3 )(PO 4 ) and Cd 1.62 Mg 0.38 (IO 3 )(PO 4 ): metal iodate-phosphates with large SHG responses and wide band gaps

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  50. Recent progress in generative adversarial networks applied to inversely designing inorganic materials: A brief review

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