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Physical Review Materials - August 2023

Physical Review Materials

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Volume 7, Issue 8

August 2023
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HIGHLIGHTED ARTICLES

Editors' Suggestion
Strain-coupling and relaxation dynamics in multicaloric ammonium sulphate (NH4)2SO4
Michael A. Carpenter, Miguel B. Costa, Guillaume F. Nataf, and Xavier Moya
Phys. Rev. Materials 7, 083601 (2023) – Published 11 August 2023

The properties of materials that lay the groundwork for greenhouse gas-free solid-state cooling are intricately tied to their proximity to a phase transition—a phenomenon that unfolds reversibly in response to an externally applied field. Enter ammonium sulfate, a material that holds the promise of effectiveness and affordability within this remarkable realm. Its allure stems from a structural phase transition occurring at 225 K, which can be driven by changing hydrostatic pressure and electric fields. However, because of a large change in volume, cycling crystals through the transition typically results in mechanical failure. In this work, resonant ultrasound spectroscopy reveals the strain relaxation mechanisms responsible for this failure and a thermal pathway by which it can be avoided.

Editors' Suggestion
Effect of Pt vacancies on magnetotransport of Weyl semimetal candidate GdPtSb epitaxial films
Dongxue Du, Laxman Raju Thoutam, Konrad T. Genser, Chenyu Zhang, Karin M. Rabe, Tamalika Samanta, Taehwan Jung, Bharat Jalan, Paul M. Voyles, and Jason K. Kawasaki
Phys. Rev. Materials 7, 084204 (2023) – Published 25 August 2023

Bismuth-containing half-Heusler compounds were among the first identified Weyl semimetals. However, it remains a question whether other half-Heuslers also exhibit Weyl physics. Additionally, the impacts of point defects on the transport properties of Weyl semimetals are often overlooked. One experimental signature of Weyl nodes is the chiral anomaly, which involves charge pumping between Weyl nodes in reciprocal space. In this study, the authors demonstrate that naturally occurring Pt vacancies in GdPtxSb epitaxial films complicate the identification of the chiral anomaly through magnetotransport measurements. On the other hand, they observe signatures of the topological Hall effect, indicating the presence of chiral spin textures in real space.

Editors' Suggestion
Structural and optoelectronic properties of thin film LaWN3
Rebecca W. Smaha, John S. Mangum, Ian A. Leahy, Julian Calder, Matthew P. Hautzinger, Christopher P. Muzzillo, Craig L. Perkins, Kevin R. Talley, Serena Eley, Prashun Gorai, Sage R. Bauers, and Andriy Zakutayev
Phys. Rev. Materials 7, 084411 (2023) – Published 23 August 2023

Perovskite and related materials exhibit a staggering array of interesting ground states and functional applications. Among these, nitride perovskites are predicted to possess intriguing physical properties, but they remain underexplored due to the challenges in synthesizing materials without unintentional oxygen incorporation. LaWN3, recently identified as the first fully nitrided perovskite, displays polar symmetry and a large piezoelectric coefficient. However, its predicted polarization switching (common for ferroelectrics) is hindered by a significant leakage current, necessitating a better understanding of its electronic structure and optical properties. This study delves into the structure and optoelectronic properties of thin film LaWN3 in greater detail, employing combinatorial techniques to establish correlations between properties and cation stoichiometry.

Editors' Suggestion Letter
Correlated anharmonicity and dynamic disorder control carrier transport in halide perovskites
Maximilian J. Schilcher, David J. Abramovitch, Matthew Z. Mayers, Liang Z. Tan, David R. Reichman, and David A. Egger
Phys. Rev. Materials 7, L081601 (2023) – Published 23 August 2023

Charge transport characteristics in optoelectronic devices play a crucial role in their efficiency. Research over the past decades has established strategies to alter charge transport behavior through material design. However, when atomic motion becomes complex at elevated, application-relevant temperatures, the established structure-property relations are less predictive. In this work, the authors take a major step to solve this critical problem by quantitatively connecting vibrational anharmonicity and dynamic disorder in model anharmonic semiconductors. It is reported that the materials' correlated behavior determine carrier mobilities and their temperature dependencies in halide perovskites, establishing these phenomena as knobs to tune key optoelectronic properties of important optoelectronic materials.

LETTERS

Crystal growth, crystallization, and kinetics

Letter
Crystal to crystal transformation in soft ionic microgels: Kinetics and the role of local mechanical susceptibilities
Saswati Ganguly, Sofi Nöjd, Anand Yethiraj, Peter Schurtenberger, and Priti S. Mohanty
Phys. Rev. Materials 7, L080401 (2023) – Published 28 August 2023

Semiconducting materials

Editors' Suggestion Letter
Correlated anharmonicity and dynamic disorder control carrier transport in halide perovskites
Maximilian J. Schilcher, David J. Abramovitch, Matthew Z. Mayers, Liang Z. Tan, David R. Reichman, and David A. Egger
Phys. Rev. Materials 7, L081601 (2023) – Published 23 August 2023

Charge transport characteristics in optoelectronic devices play a crucial role in their efficiency. Research over the past decades has established strategies to alter charge transport behavior through material design. However, when atomic motion becomes complex at elevated, application-relevant temperatures, the established structure-property relations are less predictive. In this work, the authors take a major step to solve this critical problem by quantitatively connecting vibrational anharmonicity and dynamic disorder in model anharmonic semiconductors. It is reported that the materials' correlated behavior determine carrier mobilities and their temperature dependencies in halide perovskites, establishing these phenomena as knobs to tune key optoelectronic properties of important optoelectronic materials.

ARTICLES

Crystal growth, crystallization, and kinetics

Control of ternary alloy composition during remote epitaxy on graphene
Zachary LaDuca, Katherine Su, Sebastian Manzo, Michael S. Arnold, and Jason K. Kawasaki
Phys. Rev. Materials 7, 083401 (2023) – Published 10 August 2023
Two-dimensional phase field crystal simulation of laser-induced recrystallization: A mechanism of grain-boundary phonon scattering and softening
Duncan Burns, Nikolas Provatas, and Martin Grant
Phys. Rev. Materials 7, 083402 (2023) – Published 14 August 2023
Nanostructure and phase engineering of manganese oxide thin films grown by pulsed laser deposition: A Raman and XRD study
Andrea Macrelli, Arianna Monforte Ferrario, Alessio Lamperti, Alberto Calloni, Valeria Russo, Carlo S. Casari, and Andrea Li Bassi
Phys. Rev. Materials 7, 083403 (2023) – Published 25 August 2023

Structural and mechanical properties

Editors' Suggestion
Strain-coupling and relaxation dynamics in multicaloric ammonium sulphate (NH4)2SO4
Michael A. Carpenter, Miguel B. Costa, Guillaume F. Nataf, and Xavier Moya
Phys. Rev. Materials 7, 083601 (2023) – Published 11 August 2023

The properties of materials that lay the groundwork for greenhouse gas-free solid-state cooling are intricately tied to their proximity to a phase transition—a phenomenon that unfolds reversibly in response to an externally applied field. Enter ammonium sulfate, a material that holds the promise of effectiveness and affordability within this remarkable realm. Its allure stems from a structural phase transition occurring at 225 K, which can be driven by changing hydrostatic pressure and electric fields. However, because of a large change in volume, cycling crystals through the transition typically results in mechanical failure. In this work, resonant ultrasound spectroscopy reveals the strain relaxation mechanisms responsible for this failure and a thermal pathway by which it can be avoided.

Emergent grain boundary phases in stressed polycrystalline thin films
Mengyuan Wang, Ruilin Yan, Xiao Han, Hailong Wang, and Moneesh Upmanyu
Phys. Rev. Materials 7, 083602 (2023) – Published 16 August 2023
Mechanical behavior of reactive Al/Ni multilayers by molecular dynamics simulations
Fabian Schwarz and Ralph Spolenak
Phys. Rev. Materials 7, 083603 (2023) – Published 23 August 2023
Molecular dynamics study of mechanical deformation in cesium lead halide perovskites
Amith Adoor Cheenady and Krishna Rajan
Phys. Rev. Materials 7, 083604 (2023) – Published 25 August 2023
Spontaneous symmetry breaking of substitutional solute atoms in dilute α-Ti solid solutions
Shu-Ming Chen, Yang Gao, Zi-Han Yu, Bi-Ning Liang, Shuo Cao, Rui Yang, and Qing-Miao Hu
Phys. Rev. Materials 7, 083605 (2023) – Published 31 August 2023

Development of new methods for materials

Development of a machine-learning-based ionic-force correction model for quantum molecular dynamic simulations of warm dense matter
Joshua P. Hinz, Valentin V. Karasiev, S. X. Hu, and Deyan I. Mihaylov
Phys. Rev. Materials 7, 083801 (2023) – Published 2 August 2023
Accelerating microstructure modeling via machine learning: A method combining Autoencoder and ConvLSTM
Owais Ahmad, Naveen Kumar, Rajdip Mukherjee, and Somnath Bhowmick
Phys. Rev. Materials 7, 083802 (2023) – Published 7 August 2023
Structural changes induced by electric currents in a single crystal of Pr2CuO4
Susmita Roy, Feng Ye, Zachary Morgan, Kabir Mathur, Anish Parulekar, Syed I. A. Jalali, Yu Zhang, Gang Cao, Nobu-Hisa Kaneko, Martin Greven, Rishi Raj, and Dmitry Reznik
Phys. Rev. Materials 7, 083803 (2023) – Published 21 August 2023

Topological and Dirac materials

Bending effects and optical properties of WSe2 nanoribbons of topological phase
Hong Tang, Jason M. Breslin, Li Yin, and Adrienn Ruzsinszky
Phys. Rev. Materials 7, 084201 (2023) – Published 4 August 2023
Toward hidden materials with directional bonds
Shao-Gang Xu, Xiao-Tian Li, Zhong-Jia Chen, Chang-Chun He, Chao He, Xiao-Bao Yang, and Hu Xu
Phys. Rev. Materials 7, 084202 (2023) – Published 7 August 2023
Crystal growth, transport, and magnetic properties of antiferromagnetic semimetal Ni3In2Se2 crystals
Lin Cao, Guanzhang Liu, Yong Zhang, Zhanbo Yu, Yang-Yang Lv, Shu-Hua Yao, Jian Zhou, Y. B. Chen, and Yan-Feng Chen
Phys. Rev. Materials 7, 084203 (2023) – Published 22 August 2023
Editors' Suggestion
Effect of Pt vacancies on magnetotransport of Weyl semimetal candidate GdPtSb epitaxial films
Dongxue Du, Laxman Raju Thoutam, Konrad T. Genser, Chenyu Zhang, Karin M. Rabe, Tamalika Samanta, Taehwan Jung, Bharat Jalan, Paul M. Voyles, and Jason K. Kawasaki
Phys. Rev. Materials 7, 084204 (2023) – Published 25 August 2023

Bismuth-containing half-Heusler compounds were among the first identified Weyl semimetals. However, it remains a question whether other half-Heuslers also exhibit Weyl physics. Additionally, the impacts of point defects on the transport properties of Weyl semimetals are often overlooked. One experimental signature of Weyl nodes is the chiral anomaly, which involves charge pumping between Weyl nodes in reciprocal space. In this study, the authors demonstrate that naturally occurring Pt vacancies in GdPtxSb epitaxial films complicate the identification of the chiral anomaly through magnetotransport measurements. On the other hand, they observe signatures of the topological Hall effect, indicating the presence of chiral spin textures in real space.

Magnetic, ferroelectric, and multiferroic materials

Origin of negative anisotropic magnetoresistance effect in Fe0.75Co0.25 single-crystal thin films upon Ir addition
Ryo Toyama, Satoshi Kokado, Keisuke Masuda, Zehao Li, Varun K. Kushwaha, Taisuke T. Sasaki, Loku Singgappulige Rosantha Kumara, Tomoyuki Koganezawa, Hiroo Tajiri, Takahiro Yamazaki, Masato Kotsugi, Yuma Iwasaki, and Yuya Sakuraba
Phys. Rev. Materials 7, 084401 (2023) – Published 7 August 2023
Tunable magnon topology in monolayer CrI3 under external stimuli
Maarten Soenen and Milorad V. Milošević
Phys. Rev. Materials 7, 084402 (2023) – Published 8 August 2023
Theoretical studies of enhanced anomalous Nernst effect in Fe3Ga
Ondřej Stejskal, Martin Veis, and Jaroslav Hamrle
Phys. Rev. Materials 7, 084403 (2023) – Published 8 August 2023
Synthesis and physical properties of Ce2Rh3+δSb4 single crystals
Kangqiao Cheng, Shuo Zou, Huanpeng Bu, Jiawen Zhang, Shijie Song, Hanjie Guo, Huiqiu Yuan, and Yongkang Luo
Phys. Rev. Materials 7, 084404 (2023) – Published 16 August 2023
Lattice dynamics and spin excitations in the metal-organic framework [CH3NH3][Co(HCOO)3]
Lei Ding, Claire V. Colin, Virginie Simonet, Chris Stock, Jean-Blaise Brubach, Marine Verseils, Pascale Roy, Victoria Garcia Sakai, Michael M. Koza, Andrea Piovano, Alexandre Ivanov, Jose A. Rodriguez-Rivera, Sophie de Brion, and Manila Songvilay
Phys. Rev. Materials 7, 084405 (2023) – Published 18 August 2023
Giant reversibility of magnetoresponsive properties in all-d-metal Ni-Co-Mn(Cu)-Ti Heusler alloys: Role of phase-fraction-assisted magnetostructural transition
Saheli Samanta, Sudipta Chatterjee, Jayee Sinha, and Kalyan Mandal
Phys. Rev. Materials 7, 084406 (2023) – Published 18 August 2023
Engineering an easy-plane anisotropy in an epitaxial europium iron garnet (110) film
Yixuan Song (宋羿萱), Allison C. Kaczmarek, Geoffrey S. D. Beach, and Caroline A. Ross
Phys. Rev. Materials 7, 084407 (2023) – Published 21 August 2023
Room temperature ferrimagnetism, magnetodielectric and exchange bias effect in CoFeRhO4
Prachi Mohanty, Neha Sharma, Deepak Singh, Yohann Breard, Denis Pelloquin, Sourav Marik, and R. P. Singh
Phys. Rev. Materials 7, 084408 (2023) – Published 22 August 2023
Effects of charge doping on Mott insulator with strong spin-orbit coupling, Ba2Na1−xCaxOsO6
Rong Cong, Erick Garcia, Paola C. Forino, Anna Tassetti, Giuseppe Allodi, Arneil P. Reyes, Phoung M. Tran, Patrick M. Woodward, Cesare Franchini, Samuele Sanna, and Vesna F. Mitrović
Phys. Rev. Materials 7, 084409 (2023) – Published 22 August 2023
Phonon scattering and magnetic manifold switching in (GdSm)CrO3
S. Das, R. K. Dokala, B. Weise, P. K. Mishra, R. Medwal, R. S. Rawat, and S. Thota
Phys. Rev. Materials 7, 084410 (2023) – Published 22 August 2023
Editors' Suggestion
Structural and optoelectronic properties of thin film LaWN3
Rebecca W. Smaha, John S. Mangum, Ian A. Leahy, Julian Calder, Matthew P. Hautzinger, Christopher P. Muzzillo, Craig L. Perkins, Kevin R. Talley, Serena Eley, Prashun Gorai, Sage R. Bauers, and Andriy Zakutayev
Phys. Rev. Materials 7, 084411 (2023) – Published 23 August 2023

Perovskite and related materials exhibit a staggering array of interesting ground states and functional applications. Among these, nitride perovskites are predicted to possess intriguing physical properties, but they remain underexplored due to the challenges in synthesizing materials without unintentional oxygen incorporation. LaWN3, recently identified as the first fully nitrided perovskite, displays polar symmetry and a large piezoelectric coefficient. However, its predicted polarization switching (common for ferroelectrics) is hindered by a significant leakage current, necessitating a better understanding of its electronic structure and optical properties. This study delves into the structure and optoelectronic properties of thin film LaWN3 in greater detail, employing combinatorial techniques to establish correlations between properties and cation stoichiometry.

Polarization tunable bidirectional photoresponse in Van der Waals α−In2Se3/NbX2 (X=S, Se, and Te) ferroelectric diodes
Shibo Fang, Qiuhui Li, Chen Yang, Baochun Wu, Shiqi Liu, Jie Yang, Jiachen Ma, Zongmeng Yang, Kechao Tang, and Jing Lu
Phys. Rev. Materials 7, 084412 (2023) – Published 28 August 2023
Magnetic ordering in the Jeff=0 nickelate NiRh2O4 prepared via a solid-state metathesis
Yuya Haraguchi, Daisuke Nishio-Hamane, and Hiroko Aruga Katori
Phys. Rev. Materials 7, 084413 (2023) – Published 30 August 2023

Semiconducting materials

Structure and electronic tunability of acene alkylamine based layered hybrid organic-inorganic perovskites from first principles
Ruyi Song, Chi Liu, Yosuke Kanai, David B. Mitzi, and Volker Blum
Phys. Rev. Materials 7, 084601 (2023) – Published 2 August 2023
Slab surface passivation and its application to band offset calculations for polar heterointerfaces of zinc-blende semiconductors
Tianwei Wang and Fumiyasu Oba
Phys. Rev. Materials 7, 084602 (2023) – Published 8 August 2023
Analysis of state-dependent fluorescence effects and electronic structure in multivalent manganese oxides
Patrick M. Braun, Robert J. Green, and Alexander Moewes
Phys. Rev. Materials 7, 084603 (2023) – Published 11 August 2023
Surface termination control of charge transfer and band alignment across a semiconductor–crystalline-oxide heterojunction
Matthew Chrysler, Judith Gabel, Tien-Lin Lee, Zihua Zhu, Tiffany C. Kaspar, Mark Bowden, Peter V. Sushko, Scott A. Chambers, and Joseph H. Ngai
Phys. Rev. Materials 7, 084604 (2023) – Published 16 August 2023
Adsorption-controlled plasma-assisted molecular beam epitaxy of LaInO3 on DyScO3(110): Growth window, strain relaxation, and domain pattern
Georg Hoffmann, Martina Zupancic, Detlef Klimm, Robert Schewski, Martin Albrecht, Manfred Ramsteiner, Fazeel Zohair, and Oliver Bierwagen
Phys. Rev. Materials 7, 084605 (2023) – Published 24 August 2023
High-pressure evolution of silver iodate (AgIO3) and the γ−AgIO3 phase
Robin Turnbull, Josu Sánchez-Martín, Robert Oliva, Jordi Ibáñez, Catalin Popescu, Plácida Rodríguez-Hernández, Alfonso Muñoz, Gwilherm Nénert, David Vie, and Daniel Errandonea
Phys. Rev. Materials 7, 084606 (2023) – Published 25 August 2023

Superconducting materials

Superconductivity with high upper critical field in Ta-Hf alloys
P. K. Meena, S. Jangid, R. K. Kushwaha, and R. P. Singh
Phys. Rev. Materials 7, 084801 (2023) – Published 18 August 2023
Suppression of both superconductivity and structural transition in hole-doped MoTe2 induced by Ta substitution
Siu Tung Lam, K. Y. Yip, Swee K. Goh, and Kwing To Lai
Phys. Rev. Materials 7, 084802 (2023) – Published 21 August 2023
STM study of Nb(111) prepared by different methods
Julia J. Goedecke, Maciej Bazarnik, and Roland Wiesendanger
Phys. Rev. Materials 7, 084803 (2023) – Published 25 August 2023
Phases and magnetism at microscale in compounds containing nominal Pb10−xCux(PO4)6O
Chang Liu, Wenxin Cheng, Xiaoxiao Zhang, Juan Xu, Jiaxin Li, Qiuyan Shi, Changhong Yuan, Li Xu, Honglin Zhou, Shilin Zhu, Jianping Sun, Wei Wu, Jianlin Luo, Kui Jin, and Yangmu Li
Phys. Rev. Materials 7, 084804 (2023) – Published 25 August 2023

Other electronic materials

Intertwined crystal structure and electrical properties in layered battery materials A2Ni2TeO6 (A=Na/Li)
B. Saha, A. K. Bera, S. Kesari, and S. M. Yusuf
Phys. Rev. Materials 7, 085001 (2023) – Published 18 August 2023
Comparative study of physical properties of Ti50−xNi48+xFe2 (x=0.0−2.0) shape memory alloys after solution treating and aging at 450 C
Pallab Bag, Yu Sian Lee, Jing-Yue Chen, Yung-Kang Kuo, and Shyi-Kaan Wu
Phys. Rev. Materials 7, 085002 (2023) – Published 22 August 2023
Controlling dual Mott states by hydrogen doping to perovskite rare-earth nickelates
Ikuya Matsuzawa, Takahiro Ozawa, Yusuke Nishiya, Umar Sidik, Azusa N. Hattori, Hidekazu Tanaka, and Katsuyuki Fukutani
Phys. Rev. Materials 7, 085003 (2023) – Published 24 August 2023
Epitaxial growth of hexagonal BaNiO3−δ thin films on SrTiO3 (111) substrates
Binod Paudel, Krishna P. Koirala, Le Wang, Zengqing Zhuo, Mark E. Bowden, Peter V. Sushko, Wanli Yang, George E. Sterbinsky, Scott A. Chambers, Tiffany C. Kaspar, and Yingge Du
Phys. Rev. Materials 7, 085004 (2023) – Published 28 August 2023
Tunneling electronic excitations spatial mapping of a single graphene nanoribbon on Ag(111)
Umamahesh Thupakula, We-Hyo Soe, Xavier Bouju, Erik Dujardin, and Christian Joachim
Phys. Rev. Materials 7, 085005 (2023) – Published 31 August 2023

Materials for energy harvesting, storage, and generation

Strong electron-phonon coupling and bipolarons in Sb2S3
Yun Liu, Bartomeu Monserrat, and Julia Wiktor
Phys. Rev. Materials 7, 085401 (2023) – Published 7 August 2023
Charge transport and thermopower in the electron-doped narrow gap semiconductor Ca1−xLaxPd3O4
Kouta Kazama, Masato Sakano, Kohei Yamagami, Takuo Ohkochi, Kyoko Ishizaka, Terumasa Tadano, Yusuke Kozuka, Hidetoshi Yoshizawa, Yoshihiro Tsujimoto, Kazunari Yamaura, and Jun Fujioka
Phys. Rev. Materials 7, 085402 (2023) – Published 11 August 2023
β−SrZrS3: A superior intermediate temperature thermoelectric through complex band geometry and ultralow lattice thermal conductivity
Surbhi Ramawat, Sumit Kukreti, and Ambesh Dixit
Phys. Rev. Materials 7, 085403 (2023) – Published 18 August 2023

Soft, molecular, and amorphous materials

Using limited neural networks to assess relative mechanistic influence on shock heating in granular solids
Brenden W. Hamilton and Timothy C. Germann
Phys. Rev. Materials 7, 085601 (2023) – Published 14 August 2023

Materials for catalysis and electrochemistry

Regulation mechanisms of electron-delocalized single transition metal-doped Mo2CO2 MXene hydrogen evolution reaction catalysts
Changxin Wang, Mei Yang, Shuo Cao, Xiaoxu Wang, Hao Fu, Yang Bai, Turab Lookman, Ping Qian, and Yanjing Su
Phys. Rev. Materials 7, 085801 (2023) – Published 2 August 2023

Nanomaterials

Inferring the Dy-N axis orientation in adsorbed DySc2N@C80 endofullerenes by linearly polarized x-ray absorption spectroscopy
Ryunosuke Sagehashi, Wei Chuang Lee, Fupin Liu, Alexey A. Popov, Matthias Muntwiler, Bernard Delley, Peter Krüger, and Thomas Greber
Phys. Rev. Materials 7, 086001 (2023) – Published 4 August 2023
Decay process of photoexcited divacancies in diamond studied by first-principles simulations
Yoshiyuki Miyamoto
Phys. Rev. Materials 7, 086002 (2023) – Published 15 August 2023

Materials for Quantum Technologies

Proximity effect in PbTe-Pb hybrid nanowire Josephson junctions
Zitong Zhang, Wenyu Song, Yichun Gao, Yuhao Wang, Zehao Yu, Shuai Yang, Yuying Jiang, Wentao Miao, Ruidong Li, Fangting Chen, Zuhan Geng, Qinghua Zhang, Fanqi Meng, Ting Lin, Lin Gu, Kejing Zhu, Yunyi Zang, Lin Li, Runan Shang, Xiao Feng, Qi-Kun Xue, Ke He, and Hao Zhang
Phys. Rev. Materials 7, 086201 (2023) – Published 7 August 2023

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