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689 results for “crystals”
MicroED datasets of peptide crystals (AVAAGA) at different accumulated electron exposures
<p>Continuous rotation data sets in SMV format were collected on a Tecnai F30 (300 kv) equipped with a TVIPS TEM CAM XF416 detector. Datasets were collected from 3 different crystals. To simulate increasing dose each crystal had 4 datasets collected from it with an approximate fluence of 3 e<sup>- </sup>Å<sup>2</sup> per dataset (12 e<sup>- </sup>Å<sup>2 </sup>total accumulated exposure per crystal). Datasets at each exposure were indexed with XDS and merged with XSCALE to produce a final set of intensities at each total exposure. Experimental parameters are as follows:<br> <br> Accelerating voltage: 300 kV<br> Wavelength: 0.019687<br> Cameralength: 1320 mm<br> Exposure time: 3 s<br> Rotation speed: 0.3 degrees s<sup>-1</sup><br> Rotation: +/- 45 degrees <br> Detector area: 2048 x 2048 (Bin 2)<br> Pixel size: 0.031 mm<br> Spot size: 11<br> C2 aperture: 20 µm<br> SA aperture: 1 µm</p> <p>Datasets are grouped as follows: Crystal 1 = mov1-4, Crystal 2 = mov5-8, Crystal 3 = mov9-12. An example XDS and XSCALE file are provided. Note: It has been brought to our attention that the zip file does not always unpack in a linux environment. The following workaround was found by T. Nakane using OpenJDK (17.0.1)</p> <p><code>jar -xvf</code> AVAAGA_dose_series.zip</p>
Fourier projection algorithm for calculating phonon dispersion relations of crystals
<p>We propose a Fourier projection algorithm and demonstrate its superiority for calculation of the phonon dispersion relations of 2D and 3D crystals based on the atomic coordinate trajectories from supercell molecular dynamics/first-principle molecular dynamics simulations. The lattice vibration states are described in a six-dimensional phase space composed of lattice and wave vectors. Phonon dispersion information in the first Brillouin zone sampled with a k-mesh grid of N×N×N is generated by Fourier projection of the lattice vibration frequencies in the supercell by N×N×N primitive cells, the dispersion relations along high-symmetry paths are retrieved therefrom. Our algorithm is physically intuitive, computationally convenient, and universally applicable. As examples of application, the successful dispersion relation calculations of 2D graphene, 3D BCC-Fe and FCC-Cu are presented. This algorithm shows the correspondence between real and reciprocal lattices, that is, the spatial information in the states of the lattice vibration were preserved. The high-symmetry paths of the first Brillouin zone in the reciprocal lattice primitive cells of the hexagonal, BCC, and FCC lattice were also given in detail. In combination with first-principles molecular dynamics, as long as the interatomic force is accurately known, reliable and accurate dispersion relation can be achieved by this Fourier projection algorithm.</p>
High-definition electron diffraction patterns and their indexation results of a single crystal Si wafer
<p>This dataset of 1200 high-resolution (1140×1600) electron diffraction patterns are acquired from an unstrained single crystal Si wafer of (100) surface. The nominal sample tilt angle is 70°, and the step size 50µm. The indexation results, in format 'mat' of Matlab, by IDIC-EBSD with uniform and non-uniform energy levels are also provided. For each diffraction pattern, 6 parameters are stocked, i.e. the Euler angle triplet (expressed in radians and with reference to the EBSD detector) and the coordinates of the projection center.</p> <p>This dataset was discussed in a published paper (https://doi.org/10.1016/j.matchar.2022.111909).</p>
Optical parametric amplification seeded by four-wave mixing in photonic crystal fibres
<p>Open access dataset for figures in 'Optical parametric amplification seeded by four-wave mixing in photonic crystal fibres', accepted for publication in Nonlinear Frequency Generation and Conversion: Materials and Devices XXI, paper 11985-4, SPIE LASE Photonics West, 2022.</p>
CW EPR data supporting : Twenty-three–millisecond electron spin coherence of erbium ions in a natural-abundance crystal
<p>Continuous Wave electron spin resonance. Data corresponding to supporting information. Sample: CaWO4 recorded at 8K</p> <p>Dataset for the reference :</p> <p>Twenty-three–millisecond electron spin coherence of erbium ions in a natural-abundance crystal</p> <p>https://doi.org/10.1126/sciadv.abj9786</p> <p> </p> <p><strong>Marianne Le Dantec</strong><strong>, Miloš Rančić</strong><strong>, Sen Lin</strong><strong>, Eric Billaud</strong><strong>, Vishal Ranjan</strong><strong>,<br> Daniel Flanigan, Sylvain Bertaina</strong><strong>, Thierry Chanelière</strong><strong>, Philippe Goldner</strong><strong>, Andreas Erb</strong><strong>, </strong><br> <strong>Ren Bao Liu , Daniel Estève , Denis Vion , Emmanuel Flurin , Patrice Bertet * </strong></p>
Figure data for "RF-induced heating dynamics of non-crystallized trapped ions"
<p>Figure data of the paper RF-induced heating dynamics of non-crystallized trapped ions.</p>
Removal of Crystal Violet (CV) in aqueous solution by Activated Carbon- Equilibrium, kinetic and Thermodynamic
<p>The quantitative kinetic and equilibrium adsorption parameters for Crystal Violet (CV) removed by commercial activated carbon (AC) were studied by UV visible absorption spectroscopy. (AC) with a high specific surface area (1250.320m2 /g) was characterized by the Brunauer-Emmett-Teller (BET) method and the zero charge point (pzc).The adsorptive properties of (AC) with (CV) was conducted at variable stirring speed , adsorbent dose, solution pH, initial (CV) concentrations, contact time and temperature using batch mode operation to find the optimal conditions for a maximum adsorption. The adsorption mechanism of CV onto (AC) was studied using the first pseudo order, second pseudo order and Elovich kinetic models. The kinetic was found to follow a pseudo-second order kinetic model. The equilibrium adsorption data for CV on AC were analyzed by the Langmuir, Freundlich, Elovich and Temkin models. The results indicate that the Langmuir model provides the best correlation (qmax = 35.71, 90.91 mg/g at 25 °C and 40 °C respectively).The adsorption isotherms at different temperatures have been used for the determination of thermodynamic parameters i.e. the free energy (ΔGo = -2.30 to -5.34 kJ/mol), enthalpy (ΔHo = 36.966 kJ/mol), entropy (ΔSo = 0.131 kJ/mol K) and activation energy (Ea) 40.208 kJ/mol of adsorption. The negative ΔGo and positive ΔHo values indicate that the overall adsorption is spontaneous and endothermic in nature</p>
Crystal structure of the tandem kinase & triphosphate tunnel metalloenzyme domain module of the TTM1 protein from Arabidoposis thaliana in complex with inorganic phosphate and citric acid - 3lambda SeMAD dataset
<p>bzip2ed tar archive containing the diffraction images (Pilatus 2M-F detector, SLS beamline PXIII, collected on 19.12.2016) for 3 wavelength Se MAD experiment (infl, inflection point, peak, peak, rem, high energy remote) and the associated data processing files (xds_inf, xds_peak, xds_rem) </p>
Crystal structure of the tandem kinase & triphosphate tunnel metalloenzyme domain module of the TTM1 protein from Arabidoposis thaliana in complex with an adenosine nucleotide analog.
<p>bzip2ed tar archive containing the diffraction images (Pilatus 2M-F detector, SLS beamline PXIII, collected on 19.12.2016) and the associated data processing files (xds) </p>
Crystal structure of the tandem kinase & triphosphate tunnel metalloenzyme domain module of the TTM1 protein from Arabidoposis thaliana in complex with inorganic phosphate and citric acid - native dataset
<p>bzip2ed tar archive containing the diffraction images (Pilatus 2M-F detector, SLS beamline PXIII, collected on 19.12.2016) and the associated data processing files (xds) </p>
Relationship Between Crystallization, Mechanical and Gas Barrier Properties of Poly(ethylene furanoate) (PEF) in Multinanolayered PLA-PEF and PET-PEF Films
<p>Alain Guinault, from CNAM, presented at the 24<sup>th</sup> International Conference on Material Forming (ESAFORM 2021) the results obtained and published in the framework of the project MyPack “Relationship Between Crystallization, Mechanical and Gas Barrier Properties of Poly(ethylene furanoate) (PEF) in Multinanolayered PLA-PEF and PET-PEF Films.”</p>
Statistical analyses of the impact of X-ray damage effects on conformational heterogeneity in room temperature (277 K) and cryo-cooled (100 K) protein crystals
<p>These data are published in support of the manuscript "Evaluating the impact of X-ray damage on conformational heterogeneity in room temperature and cryo-cooled protein crystals" submitted to Acta Crystallographica section D, authors:</p> <p>Filip Yabukarski<sup>1,</sup><sup>#,</sup>*, Tzanko Doukov<sup>5</sup>, Daniel A Mokhtari<sup>1</sup>, Siyuan Du<sup>1</sup>, Daniel Herschlag<sup>1,2,3,4</sup><sup>,</sup>*</p> <p><sup>1</sup>Department of Biochemistry, <sup>2</sup>Department of Chemistry, <sup>3</sup>Department of Chemical Engineering, <sup>4</sup>Stanford ChEM-H, Stanford University, Stanford, California 94305, United States, <sup>5</sup>Stanford Synchrotron Radiation Light Source, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States.</p> <p># Current address: Bristol Myers Squibb, San Diego, California 92121, United States.</p> <p>* Correspondence: fyabukar@stanford.edu, herschla@stanford.edu</p>
PKR-CAL detector, PbWO4 crystals characterization measurements
<p>This dataset contains the data from the different characterization measurements of the PbWO4 crystals for the POKER PKR-CAL detector. Specifically, ten PbWO4 crystals from CRYTUR company were characterized, to assess their properties and determine the technical requirements for the samples to be used in the final detector. The size of the crystals is 20x20x250 mm3.</p> <ul> <li>The file "LongitudinalTransmission.tar" reports the longitudinal transparency measurements performed at the CERN Crystals Laboratory, with a custom spectrophotometer. The spectrophotometer light beam is not polarized, and the crystal optical axis is aligned perpendicularly to the small crystal face where the beam is impinging on. The file format is "%f %f", where the fist column reports the wavelength (in nm) and the second the optical transparency (in %). The name of each file reports the unique identifier of the crystal it refers to.</li> <li>The file "TransverseTransmission.tar" contains the transverse transparency measurements performed at the Giessen University, using a Hitachi spectrophotometer. The spectrophotometer light beam is not polarized. The light beam has a transverse size (diameter) of about 0.5 cm. For each crystal, the transparency was measured at different positions along the crystal axis. The crystal was aligned so that the Z direction was perpendicular to the growing axis. Each file name is in the format "ID_POS_beforeIrradiation.dat", where "ID" is the unique crystal identifier provided by the manufacture, "POS" is the position along the axis where the measurement was taken (in units of 100 um). The file format is "%f %f", where the fist column reports the wavelenght (in nm) and the second the optical transparency (in %).</li> <li>The file "LightYield.tar" contains the light yield measurements performed at the CERN crystals laboratory, using the "B3" facility. This is based on a setup where an XP2020 PMT is optically coupled to a crystal, and a 60Co source is used to excite the crystal and measure the corresponding light emission. Signals from the XP2020 PMT where acquired and processed with a digital oscilloscope (Lecroy WaveRunner). In the folder, the files "outID.txt", with "ID" being the measured crystal, contain the integrated spectrum from the measurement. The ROOT macro "ana_crs.cpp" can be used to processe these files. The two data-files "single1.txt" and "single2.txt" contains the measurements performed without the radioactive source, in order to normalize the spectra to single-phe units.</li> </ul> <p>This dataset was scrutinized as part of the PKR-CAL crystals R&D, and the obtained results are reported in the PKR-CAL TDR document.</p> <p> </p>
Data for "Observation of a continuous time crystal"
<p>This upload includes data shown in the main text and the supplementary material of the paper "Observation of a continuous time crystal"</p>
Complex morphologies of biogenic crystals emerge from anisotropic growth of symmetry-related facets
<p>Directing crystal growth into complex morphologies is challenging, as crystals tend to adopt thermodynamically stable morphologies. Yet, many organisms form crystals with intricate morphologies, as exemplified by coccoliths, microscopic calcite crystal-arrays produced by unicellular algae. The complex morphologies of the coccolith crystals were hypothesized to materialize from numerous crystallographic facets, stabilized by fine-tuned interactions between organic molecules and the growing crystals. Using state-of-the-art electron tomography, we examined multiple stages of coccolith development in 3D. We found that the crystals are expressing only one set of symmetry-related crystallographic facets, which grow differentially to yield highly anisotropic shapes. Morphological chirality arises from positioning the crystals along specific edges of these same facets. Our findings show that manipulations of growth kinetics can yield complex crystalline morphologies.</p>
Curated data-set of crystal-structure prototypes of binary and ternary sp-d valent compounds
<p>Curated collection of binary and ternary compounds of sp-valent elements and d-valent elements and their crystal-structure prototype. The data set includes binary and pseudo-binary compounds in binary prototypes (BinaryPrototype-BinaryCompound.csv), offstoichoimetric and ternary compounds in binary prototypes (BinaryPrototype-BinaryOffstoichiometricAndTernaryCompound.csv) and ternary compounds in ternary prototypes (TernaryPrototype-TernaryCompound.csv). The first column in each data set corresponds to the crystal-structure prototype, the second column to the chemical composition. Ternary compositions labelled A-B+C indicate that element B and element C occupy the same sublattice of the crystal structure. A+B-C correspondingly indicates that element A and element B occupy the same sublattice. These data sets were used to construct structure maps for predicting the crystal structure of a compound from only its chemical composition. For details on curation, further discussions and structure maps see original publications (Chem. Mater. 28, 2550−2556, 2016 and Modelling Simul. Mater. Sci. Eng. 25, 074002, 2017).</p>
Data and simulation files for: "Optimization of diamond optomechanical crystal cavities"
<p>Data and simulation files for the article "Optimization of diamond optomechanical crystal cavities".</p>
Crystal structure of natural product Argyrin-D determined by 3D electron diffraction
<p>360° rotation of the Argyrin D model (stick mode with carbon, yellow; nitrogen, blue; oxygen, red; sulfur, gold and hydrogen, white) defined by a 2Fo-Fc map contoured at 1.2 sigma (grey mesh). The model was refined at a resolution of 1.1Å in Phenix using implemented electron scattering factors and restraints to R and Rfree values of 17.3 and 18.6%, respectively.</p>
Original data for publications: Synthesis, Characterization, and Crystal Structures of Two New Manganese Aceto EMIM Ionic Compounds with Chains of Mn2+ Ions Coordinated Exclusively by Acetate, and: Fe4(OAc)10[EMIM]2: Novel Iron-Based Acetate EMIM Ionic Compound
<p>Origianl data for publications (Part of University of Geneva only):</p> <p>Synthesis, Characterization, and Crystal Structures of Two New Manganese Aceto EMIM Ionic Compounds with Chains of Mn2+ Ions Coordinated Exclusively by Acetate<br> Przemyslaw Dera, Edward Bruffey III, Gregory J. Finkelstein, Colleen Kelly, Angelina Gigante, Hans Hagemann, and Godwin Severa<br> ACS Omega 2020, 5, 25, 15592-15600</p> <p>Fe4(OAc)10[EMIM]2: Novel Iron-Based Acetate EMIM Ionic Compound<br> Godwin Severa, Edward Bruffey, Phuong Q. H. Nguyen, Angelina Gigante, Noemi Leick, Colleen Kelly, Gregory J. Finkelstein, Hans Hagemann, Thomas Gennett, Richard E. Rocheleau, and Przemyslaw Dera,<br> ACS Omega 2021, 6, 31907-31918.</p> <p> </p> <p> </p>
Morphing of Stiffness-Heterogeneous Liquid Crystal Elastomers Via Mechanical Training and Locally Controlled Photopolymerization
<p>This dataset contains experimental and simulation data that support the findings of the study.</p> <p>Experimental data: stress-strain tests of highly crosslinked and lightly crosslinked liquid crystal elastomers.</p> <p>Simulation data: Codes (user element subroutine, .inp files) used for the finite element modeling of liquid crystal elastomer structures using the commercial software ABAQUS/Implicit.</p>
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Allen Brain Atlas
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DANDI Archive for NWB datasets
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International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.