dataesr/scientific-paragraphs-categorization huggingface dataset:
However, the refined structure is perfectly logical, although very complex; all the interatomic distances are normal and the R1 factor stabilizes at 6. 29% in the acentric space group P2 1 , selected without any doubt with the |E 2 -1| criterion = 0. 745(18) (0. 968 for centric, 0. 736 for ideal acentric symmetry). After complete refinement, the absolute structure has to be inverted, the fractional contribution of the inverted component of a "racemic twin" (Flack parameter) being 1. 09  (17)   [9]. The crystal data and structural refinement data are gathered in table  1. The refined atomic coordinates in table  S1 , the main bond lengths in table  S2  and the anisotropic thermal factors of Te in table  S3  are reported as supplementary material in annexes. To confirm the validity of the refinement and determine the O/F anionic ordering, the bond valences are calculated with the program VALIST  [10]  using the Brown and Altermatt method  [11, 12]  and are gathered in Table  2.
03 eV between F5V4 and T5V4. The electrochemical properties have been investigated by cyclic voltammetry (CV) in CH 2 Cl 2. Table 2 lists the CV data of FnVp and TnVp. The CV of oligomers are illustrated in Figure  3. Compound F3V2 displays two oxidation waves at E ox1 = 0. 65 V and E ox2 = 0. 85 V vs. Ag/AgCl. The first one corresponding to the formation of a cation radical is quasi reversible while the second relative to the dication is not reversible. The lengthening of the conjugation leads to an increase of the reversibility processes and to a decrease of the oxidation potential. F4V3 presents two close perfectly reversible oxidation processes at E ox1 = 0. 55 V and E ox2 = 0. 63 V indicating the formation of stable cation radical and dication. The difference ΔE ox = E ox2 À E ox1 between the two oxidation potentials is ΔE ox = 80 mV.
Experimental Section 1 H NMR and 13 C NMR spectra were obtained at 300 and 75 MHz, respectively, with CDCl 3 or acetone-d 6 as solvent and the 1 H and 13 C chemical shifts were determined by reference to residual non deuterated solvent resonances. Data are reported as follows: chemical shift in ppm (δ), multiplicity (s = singlet, d = doublet, t = triplet, m = multiplet), coupling constant (Hz), and integration. All reactions were carried out under an argon or nitrogen atmosphere. Solvents of the highest purity grade were used as received. Cyclic voltammetry was carried out using a platinum disk as the working electrode, platinum wire as the counter electrode, and saturated calomel (SCE) as the reference electrode. 2,5-diformylfuran 1 was prepared by the oxidation of 5hydroxymethyl-2-furaldehyde (HMF) with O 2 according to a previously reported method.
Statistical analysis All experiments were repeated for three times and the data were showed as mean ± standard deviation. The LC 50 of PS-MP to earthworms was evaluated by SPSS 19. 0 (SPSS Software, USA), and the Pot experiments were performed to investigate the acute and subchronic toxicity of polystyrene microplastic (PS-MP) to earthworms (Eisenia fetida), and all these treatments were replicated three times. The exposure concentration of PS-MP in acute and subchronic toxicity is 0-100 g kg -1 and 0-1. 5 g kg -1 , respectively. Both pristine and pre-aged PS-MP were used in acute and subchronic toxicity to study the effect of aging on the toxicity of PS-MP. IBR = ∑ |A i | casts was increasing with PS-MP concentration in soil. Noteworthy, the decrease of the ingestion of PS-MP by earthworms with the increase of PS-MP aging was found in the casts (Fig.
To explore the possible impact of PS-MP on earthworm, subchonic toxicity was tested by adding 0-1. 5 g PS-MP kg -1 soil. Results showed the absence of mortality during 28 days (data not shown). We studied the occurrence of PS-MP in earthworm casts and the epidermal injury of earthworm by laser scanning confocal microscope (LSCM) and scanning electron microscope (SEM), respectively  (Figs. 2, 3, S2 and S3). Results showed the presence of fluorescent PS-MP in all earthworm casts of PS-MP amended soils, while there were no fluorescent objects in earthworm casts without adding PS-MP (Fig. 2 ). Moreover, the number of PS-MP in.
Acknowledgements This study was supported by the  National Natural Science Foundation of China  (Grant No. 42077351 ),  Shaanxi Key R&D Program of China  (Grant No. 2019ZDLNY01-02-01 ), the " One Hundred Talents" program of Shaanxi Province  (Grant No. SXBR9171 ), and the  Shaanxi Science Fund for Distinguished Young Scholars  (Grant No. 2019JC-18 ).
K Neutron and X-ray Co-refinement The previously reported synchrotron X-ray data provide high ΔQ/Q resolution to high-Q but are insensitive to N in the presence of heavy La and Re atoms, whereas the neutron data have lower resolution and Q-range but give excellent sensitivity to nitrogen atoms (neutron coherent scattering lengths are La = 8. 27, Re = 9. 2 and N = 9. 36 fm). The crystal structure was therefore co-refined against both datasets simultaneously and this permitted full refinement in I � 1 without use of I2/c symmetry constraints. Initial refinement of the three anion site occupancies (constrained to be equal) gave 100. 1(4) % N occupancy showing that no significant oxygen substitution or vacancy formation occurs. Previous reports of nitride perovskites have suggested oxygen impurities in ThTaN 3  [11, 16]  and a high level of vacancies in LaWN 3À x prepared by physical vapor deposition,  [12]  so the present study is significant in demonstrating that LaReN 3 is a stoichiometric nitride perovskite.
Variable Temperature Neutron Study Powder neutron diffraction data from LaReN 3 were collected at 5, 60, 120, 180, 240 and 300 K. No magnetic diffraction peaks were observed down to 5 K confirming the previous report that LaReN 3 remains metallic and paramagnetic without spin order down to low temperatures. [13] As the neutron data do not have sufficiently high resolution for refinement of the small triclinic distortion of the unit cell, the cell angles were fixed at the values from the 300 K co-refinement and I2/c symmetry constraints were applied to the N positions during refinements. Results are in Figures  2  and 3 , and Tables  S3  and S4. Variation of unit cell lengths with temperature are plotted in Figure  2. The cell parameters and volume show typical thermal expansion behavior between 5 and 300 K with no evidence for any phase transitions below room temperature.
However, the cell lengths do display a notable convergence at the higher temperatures suggesting that structural transitions probably occur not far above 300 K. To estimate possible structural transition temperatures assuming continuous transitions, lattice strains s ab = 2(bÀ a)/(b + a) and s ac = 2(c/ p 2À a)/(c/ p 2 + a) were calculated and were fitted by the critical expression s = s 0 (1À T/T c ) β with fixed β = 0. 5 for mean-field behavior. This gives good fits as shown in Figure  2  although these strains are only approximate order parameters as they neglect changes in the cell angles α, β and γ. Estimated transition temperatures T c from fits to s ab and s ac are 349 and Table  1. Comparison of 300 K ReÀ N distances and ReÀ NÀ Re angles obtained from the previous powder synchrotron X-ray refinement with I2/c constraints  [13]  and unconstrained I � 1 corefinement using the synchrotron X-ray and neutron datasets.
Experimental Section Preparation of LaReN 3. The samples used for the neutron diffraction study of LaReN 3 were the same as used for the initial report on LaReN 3. [13] Several samples obtained from high-pressure high-temperature experiments were combined to obtain 100 mg of sample, sufficient for neutron diffraction. Powder diffraction. Powder neutron diffraction experiments were performed at the D20 beamline of the Institut Laue-Langevin (ILL), Grenoble, France. [19] Powder diffraction data were obtained with a constant-wavelength neutron beam with wavelength λ = 1. 5437 Å at temperatures of 5, 60, 120, 180, 240 and 300 K. Synchrotron powder diffraction data were collected at the ID22 beamline of the European Synchrotron Radiation Facility (ESRF), Grenoble, France with wavelength λ = 0. 3544944 Å at a temperature of 300 K.
Particle size distributions were calculated by measuring at least 100 particles from TEM micrographs using the software ImageJ. For the batch of particles that we have named E1, we find the long and short axes to be L 1 = 316 ± 26. 3 nm and D 1 = 108 ± 7 nm respectively, leading to an aspect ratio of ρ 1 = 2. 9, while for another batch, named E2, L 2 = 266 ± 19 nm and D 2 = 72 ± 6 nm, corresponding to ρ 2 = 3. 69. Figure  1a, b  shows representative TEM images for the ellipsoids. Microradian Small-Angle X-ray Scattering. For SAXS measurements, dispersions of sample E1 at 55 wt % and sample E2 at 50 wt % were placed in round capillaries with an internal diameter of 1 mm (Mark tubes) that were flame-sealed and stored vertically and left undisturbed for 6 months to allow for particle sedimentation.
ACKNOWLEDGMENTS Financial support from the  European Research Council  ( ERC-339678-COMPASS ), and the  Knut and Alice Wallenberg Foundation  (project grant  KAW 2014. 0052 ) is gratefully acknowledged. D. Hermida Merino  is thanked for his technical support during the SAXS measurements. Crispin Hetherington  is acknowledged for TEM measurement. The  Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)  is acknowledged for the provided beam-time. C. D. M. acknowledges the support from  MIUR-PRIN  (Grant No. 2017Z55KCW ) and the  Grant of Excellence Departments, MIUR-Italy  ( ARTICOLO 1 ,  COMMI 314-337 LEGGE 232/ 2016 ).
, 1980). Ion positions are optimized by means of the conjugate-gradients algorithm until the maximum force is smaller than 10 -10 eV. Å -1. The pressure is maintained at 0 GPa by rescaling the simulation cell. In order to consolidate our results and to investigate possible changes in ionic charge state, we also perform rst-principles calculations on some systems containing grain boundaries. We use the Vienna Ab initio Simulation Program (VASP)  (Hafner, 2008)  with the projector augmented wave (PAW) method  (Kresse and Joubert, 1999)  in the generalized gradient approximation (GGA)  (Perdew et al. , 1996). In order to treat explicitly only valence electrons, the interactions between valence, core electrons and nuclei are described by the pseudopotential developed by  Perdew and Wang (1992).
A cut-o of 500 eV is applied to the plane wave basis and the rst Brillouin zone is sampled with Monkhorst-pack grid  (Monkhorst and Pack, 1976 ) using a 2 × 1 × 1 mesh. First-principles calculations give access to the electron density. We perform a Bader analysis, which decomposes the charge density into atomic basins based on a change of sign in the electron density gradient  (Bader, 1990). The calculations are performed using the software "Bader Charge Analysis" developed by the Henkelman group  (Henkelman et al. , 2006; Tang et al. , 2009). We use it to quantify the changes in ion charges in GBs with respect to perfect crystal environment.
Acknowledgements This project has received funding from the  French government  through the  Programme Investissement d'Avenir (I-SITE ULNE /   ANR-16-IDEX-0004  ULNE) managed by the  Agence Nationale de la Recherche , under the project name  NuMoGO , and from the  European Research Council (ERC)  under the European Union's  Horizon 2020 research and innovation programme  under grant agreement No 787198 -TimeMan. Computational resources have been provided by the  DSI  at  Université de Lille.
The sample position displaying the most and the strongest single-crystal reflections belonging to the phase of interest was chosen for the collection of single-crystal data, collected in step-scans of 0. 5°from À 38°to + 38°. The CrysAlisPro software  [56]  was used for the single crystal data analysis. The analysis procedure includes the peak search, the removal of the diamond anvils' and other "parasitic" signal contributions, finding reflections belonging to a unique single crystal, the unit cell determination, and the data integration. The crystal structures were then solved and refined using the OLEX2 and JANA2006 software. [57, 58] ] [61]  The full details of the method can be found elsewhere. [62] Powder X-ray diffraction measurements were also performed to verify the sample's chemical homogeneity.
The powder X-ray data was integrated with the Dioptas software. [63] nfocal Raman spectroscopy measurements were performed with a LabRam spectrometer equipped with a × 50 Olympus objective. Sample excitation was accomplished using a continuous HeÀ Ne laser (632. 8 nm line) with a focused laser spot of about 2 μm in diameter. The Stokes Raman signal was collected in a backscattering geometry by a CCD coupled to an 1800 l/mm grating, allowing a spectral resolution of approximately 2 cm -1. A laser power of about 30 mW incident on the DAC was employed. Black phosphorus was synthesized out of red phosphorus using the 5000 tons uniaxial split sphere apparatus (Voggenreiter Zwick 5000  [64]  ) at the BGI, under conditions of 2 GPa and 600 °C maintained for 2 h. Lumps of red phosphorus (99. 999 %, Puratronics) were crushed in an agate mortar and subsequently loaded into a hexagonal boron nitride capsule to avoid any chemical reaction or oxidation during the synthesis.
Acknowledgements The authors acknowledge the  Advanced Photon Source (APS)  and the  European Synchrotron Radiation Facility (ESRF)  for provision of beamtime at the GSECARS beamline and, the ID15b and ID11 beamlines, respectively. D. L. thanks the  Deutsche Forschungsgemeinschaft (DFG , project  LA-4916/1-1 ) and the  UKRI Future Leaders Fellowship grant  ( MR/V025724/1 ) for financial support. N. D. and L. D. thank the  Federal Ministry of Education and Research, Germany (BMBF , grant no. 05K19WC1 ) and the  DFG  (projects DU  954-11/1 ,  DU 393-9/2 , and  DU 393-13/1 ) for financial support. N. D. , I. A. A and Fe. T. also thank the  Swedish Government Strategic Research Areas in Materials Science on Functional Materials at Linköping University  (Faculty Grant  SFO-Mat-LiU No. 2009 00971 ).
Data Availability Deposition Numbers 2178817 (for δ-P 3 N 5 at 72 GPa), 2178818 (for δ-P 3 N 5 at 118 GPa), 2178819 (for α'-P 3 N 5 at 1 bar), 2178820 (for PN 2 at 134 GPa), and 2178821 (for PN 2 at 137 GPa) contain the supplementary crystallographic data for this paper. These data are provided free of charge by the joint Cambridge Crystallographic Data Centre and Fachinformationszentrum Karlsruhe Access Structures service. Other data that support the findings of this study are available from the corresponding author upon reasonable request.
Funding Open access funded by  Max Planck Society. This work has been supported by the  ERC Synergy  grant no. 319130-BioQ. V. A. Davydov thanks the  Russian Foundation for Basic Research  (Grant No. 18-03-00936 ) for financial support. T. Weil  and  F. Jelezko  acknowledge funding by the  Deutsche Forschungsgemeinschaft (DFG, German Research Foundation ) -Projektnummer  316249678 -SFB 1279  ( C01 ,  C04 ).
3 ). The last subdomain C (residues 321-400) forms a distorted β -barrel. Superimposition of the large domain of L. plantarum DltA with homologous DltA structures from B. subtilis  39  , B. cereus  [40] [41] [42]  and S. pyogenes (PDB entries 3L8C, 3LGX, unpublished data) reveals high structural similarity with root mean square deviations (r. m. s. d. ) in the range of 0. 7-0. 9 Å for 300 residues (Supplementary Fig. 9 ).
Isotopically labelled proteins for NMR spectroscopy were prepared by growing cells in M9 minimal media containing  15  NH 4 Cl and/or [ 13 C]-glucose. Purifications were performed as described above except that the gel filtration buffer was replaced by an NMR buffer composed of 20 mM MES, pH6. 5; 150 mM NaCl. Crystallization, data collection and structure determination. Crystallization screenings were performed by the sitting-drop vapor-diffusion method at 293 K using crystallization kits Crystal Screen 1 and 2, PEG/Ion PEG/Ion 2 (Hampton Research). The crystallization drops (0. 2µL protein solution and 0. 2µL reservoir solution) were set up using a Mosquito crystallization robot. The DltA wild type protein was concentrated to 24 mg/ml and mixed with 1 mM ATP and 1 mM d-Ala prior to crystallization.
Diffraction quality crystals grew after around 3 months from a solution of the PEG Ion crystallization kit containing 20% PEG3350 and 0. 2 M KCl. The AcpS/DltC1 complex was concentrated to 4. 8 mg/ml and crystallized in 3 days in one of the PEG Ion crystallization kit conditions containing 20% PEG3350 and 0. 2 M Sodium Malonate. After rapid soaking in mother liquor supplemented with 20% (v/v) glycerol, crystals were flash-cooled in liquid nitrogen prior to diffraction experiments. Diffraction data were collected at cryogenic temperature (100 K) on beamline ID30A-3 at the European Synchrotron Radiation Facility (ESRF, Grenoble, France) from the AcpS/DltC1 complex crystals and on beamline PROXIMA-1 at SOLEIL synchrotron (Gif sur Yvette, France) for the DltA crystals. Data were processed using the XDS package  54.
The structures were solved by molecular replacement using Phaser implemented in PHENIX  55. The PDB entries 3DHV and 1F80 were used as starting models respectively to solve DltA and the AcpS/DltC1 complex. Both structures were refined using iterative rounds of COOT  56  and PHENIX  55. The quality of the final structure was assessed with MOLPROBITY before deposition at the PDB under the code 7R27 (DltA) and 7R49 (AcpS-DltC1). Sequence alignments and structure images were generated with PyMOL (Schrödinger, LLC), ESPript and ENDscript  57. NMR resonance assignments. The 2D-and 3D-NMR experiments were collected on a 3 mm NMR tube filled with 150 µL of a 268 μM  13  C,  15  N-labeled apo-DltC1 (S38A) sample prepared in 20 mM HEPES, 150 mM.
Acknowledgements This work was supported by Grants from the  CNRS , the  University of Lyon  and the  Agence National de la Recherche  ( ANR SymENvLop 18-CE15-0011  to CG, MPCC and FL). The Grangeasse Lab also thanks the  Bettencourt-Schueller Foundation. We thank  Virginie Gueguen-Chaignon  for help in protein purification and crystallization,  Frédéric Delolme  for the mass spectrometry experiments and  Céline Freton  for help in microscale thermophoresis. We thank  Simon Palussière  for technical help for d-Ala analysis. We acknowledge the contribution of the  Protein Science Facility  and the  ArthroTools platform of the SFR Biosciences Gerland-Lyon Sud  ( UAR3344/US8 ). We thank the beamlines ID30A-3 at the  European Synchrotron Radiation Facility  ( ESRF, Grenoble, France ) and PROXIMA-1 at SOLEIL synchrotron ( Gif sur Yvette, France ) and the support of the beamline scientists.
plantarum DltA (LpDltA) and DltA from B. cereus (BcDltA-PDB entry 3DHV). The secondary structures extracted from the X-ray structures are depicted above. The position of the LpDltA residues interacting with the d-Ala-AMP substrate are highlighted by a blue triangle. The position of the P-loop is shown with a dashed black line. The figure was generated by ESPript (https:// espri pt. ibcp. fr/).
Continuous bamboo fibres-reinforced PA 11-FR composites, single-ply, with 60 m % of BF were processed and analyzed by dynamic mechanical analysis. In the shear mode, comparative data recorded on BF/PA11-FR composite and PA11-FR matrix highlighted a significant enhancement of the shear glassy modulus, which was multiplied by a factor 1. 6 at 20 °C. This result reflected hydrogen bonding between bamboo fibres and polyamide matrix, resulting in a transfer of stress between reinforcing fibres and matrix. In the tensile mode, the conservative modulus of BF/PA11-FR, at 20 °C, reached E' = 8. 91 GPa. Upon the introduction of bamboo fibres, the tensile modulus of the matrix was multiplied by a factor 5. 7. It can be compared with the values of a single bamboo fibre recorded in the same experimental conditions: 31.
Interface reactions The simulations in this work have been carried out within the framework of density functional theory (DFT) as implemented in the Vienna Ab initio Simulation Package (VASP)  [17] [18] [19] [20]. The chemical elements were modeled using the Projector Augmented Wave potentials  [21]  provided with the GGA-PBE  [22]  electron exchange correlation. The potentials were taken from VASP database, treating 14 and 5 electrons as valence for uranium and nitrogen respectively. The number of valence electrons of the refractory metals is fixed to 11 for V, Nb, and Ta, and 12 for Cr, Mo, and W, respectively. To better describe the strongly correlated f-electrons of uranium atoms, the rotationally invariant implementation of the Hubbard-U correction introduced by Liechtenstein et al. [23]  was adopted.
Diffusion behaviors Diffusion behaviors of impurities in UN and the metal bulk systems were investigated by computing the solute tracer diffusion coefficients, which were derived from the Onsager transport coefficients. The latter were calculated within the framework of the self-consistent mean field (SCMF) theory  [32]  , as implemented in the KineCluE code  [33]. In this model, the transport coefficients are obtained by introducing a non-equilibrium distribution function in a system characterized by a small deviation from thermodynamic equilibrium represented by chemical potential gradients (CPG) acting on defects and solutes. The transport coefficients L i j reflecting the kinetic response of the system to CPG can be obtained from the Onsager relation: J i = - j L i j μ j k B T , ( 4 ) where J i denotes the atomic flux of species or defect i and μ j the CPG of each species or defect j.
E i b and E j b represent the binding energies of the initial and final configurations, respectively. The solute-defect binding energies E b and migration energies E m were obtained from DFT calculations. The metallic impurities X (X = V, Nb, Ta, Cr, Mo, and W) are shown to be stable substitutionally on the uranium sublattices in UN. The detailed results are presented in Table A. 3. Therefore, the uranium vacancy-assisted migration mechanisms of X were considered as dominating in this work. The KineCluE code expands the Onsager matrix in terms of cluster contributions  [33]. For vacancy-assisted diffusion of a substitutional solute, there are two "clusters": a mono-vacancy and a vacancy-solute pair, given that an isolated substitutional solute is immobile. Therefore, in order to calculate the diffusion coefficients of the metal atoms in UN, two types of the migration barriers E S m and E O m were calculated, where E S m is the migration barriers for solutes exchanging positions with vacancies, E O m the migration barriers for vacancies exchanging positions with the host atoms.
Acknowledgments Huan Liu  is financially supported by the  China Scholarship Council  (No. 201700260222  ). Diogo R. Costa  is financially supported by the  Swedish Foundation for Strategic Research  ( SSF, Stiftelsen für Strategisk Forskning ), under the project reference number  ID17-0078. The computations were performed on resources provided by the  Swedish National Infrastructure for Computing (SNIC)  at  PDC, KTH. This work contributes to the  Joint Program on Nuclear Materials (JPNM)  of the  European Energy Research Alliance (EERA).
Acknowledgements We thank  Andrej Košmrlj ,  Pierre-François Lenne , and  Sham Tlili  for critical reading of the manuscript. We also thank  Pierre-François Lenne  and  Sham Tlili  for useful discussions and experimental data. The project leading to this publication has received funding from the  "Investissements d'Avenir "  French Government program  managed by the  French National Research Agency  ( ANR-16-CONV-0001 ) and from " Excellence Initiative of Aix-Marseille University -A*MIDEX ". The  Centre de Calcul Intensif d'Aix-Marseille  is acknowledged for granting access to its high performance computing resources.