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84 results for “single crystal”
Single crystal X-ray diffraction data for PFC_05175 (1-99)
<p>Single crystal X-ray diffraction data for PFC_05175 (1-99) related to PDBID: 5N5E</p> <p>Data collected at Diamond Light Source, UK</p>
Exploring point defects and trap states in undoped SrTiO3 single crystals
<p>This dataset includes the raw data for the publication "Exploring point defects and trap states in undoped SrTiO3 single crystals" by Siebenhofer et. al, published in the Journal of the European Ceramic Society. The originlab file includes all raw data for the original figures presented in the main paper and the supporting information, organized in labelled folders containing tabelled data and the corresponding figure. </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>
Ultrathin piezoelectric resonators based on graphene and free-standing single crystal BaTiO3
<p>Data files for Figures 1-5 in the manuscript titled "Ultrathin piezoelectric resonators based on graphene and free-standing single crystal BaTiO3"</p>
Single crystal X-ray diffraction data of Th-TCPE and Ce-TCPE
<p><span>Two new </span><span>MOFs (Th/ Ce </span><span>-TCPE) based on 1,2,4,5-tetrakis(4-carboxyphenyl)ethylene (H4TCPE) were obtained using a straightforward reaction under moderate conditions. Th and Ce form</span><span>ed</span><span> the central units of this MOF in the mononuclear and in the unusual trinuclear cluster configurations, respectively. The resulting MOFs were analyzed by fluorescence spectroscopy to understand their luminescence. The obtained data revealed that benzene's electron cloud density and torsion angle on the ligand were affected by the acetic acid molecule and Th(IV), which caused Th-TCPE to irradiate stronger blue emission, but Ce-TCPE showed no fluorescence due to the self-quenching. Such unique luminescence property could be used for fluorescence or radiopharmaceutical sensing.</span></p>
Single-crystal elasticity of phase E at high pressure and temperature: Implications for the low-velocity layer atop the 410-km depth
<p>This is the dataset for the paper "Single-crystal elasticity of phase E at high pressure and temperature: Implications for the low-velocity layer atop the 410-km depth".</p>
0.48 Angstrom 3,5-dinitrobenzoic acid (3,5-DNBA) C2/c polymorph single crystal X-ray diffraction data set recorded at Diamond Light Source I19-1
<p>Data set from 3,5-dinitrobenzoic acid (3,5-DNBA) C2/c polymorph recorded during in house research (DLS proposal: NR18193). Each run is saved as a single compressed tar file for convenience, runs 1, 2, 3 correspond to 3 x 170 degree omega scans at phi 0, 120, 240 degrees with 2-theta of 30 degrees, run 4 phi scan at 2-theta 0, runs 5-8 omega scans at 2-theta 55 degrees, giving data to 0.48A.</p> <p> </p> <p>Now including scale factor graph & report from processing</p>
Data for "Water Sorption Controls Extreme Single-Crystal-to-Single Crystal Molecular Reorganization in Hydrogen Bonded Organic Frameworks"
<p>Paper DOI: <a href="https://doi.org/10.1002/chem.202201929">10.1002/chem.202201929</a></p> <p>Previously uploaded in 10.5281/zenodo.8432296 and <a href="https://github.com/andrewtarzia/citable_data" rel="noopener noreferrer">https://github.com/andrewtarzia/citable_data</a></p> <p>Each .out file is generated from zeo_runs_production.py, which includes the output from Zeo++ for the probe radius and sampling value in the file name.</p> <p>zeo_runs.py tests sampling values to check for convergence, those output files are not included here.</p> <p>Each python script includes the list of CIFs to run the analysis on. Only the CIFs shown in the manuscript are included here, as testing was done on a series to see the effect of symmetry, disorder and cell size.</p>
Compilation of LCF and TMF Data for Single-Crystal and Directionally-Solidified Ni-base Superalloys (All Orientations)
<p>This Excel file contains a compilation of low cycle fatigue (LCF) and thermomechanical fatigue (TMF) data for single-crystal (SX) and directionally-solidified (DS) Ni-base superalloys that are typically used for blades and vanes in gas turbines. Most of the data is generated by strain-controlled uniaxial fatigue tests. Both continuous cycling and cycles with dwells (hold times) at either the maximum or minimum of the cycle are included in the dataset.</p> <p>Several different alloys with similar mechanical behaviors are included in the dataset. The dataset only includes materials that have undergone a solution and age heat treatment typical of that applied to blade and vane components. All the fatigue data in this dataset is limited to uniaxial cyclic loading. The loading direction with respect to the crystal orientation or solidification direction varies. The data in this dataset has been extracted from the public domain. The sources of the data are included in the Excel file.</p> <p>This data is used to train a Probabilistic Physics-guided Neural Network (PPgNN) that outputs a strain-life curve, including the mean response and 95% confidence intervals. The INPUTS and OUTPUTS used in the PPgNN are highlighted in the Excel file.</p>
Single Crystal X-ray diffraction data for Mycobacterium tuberculosis BioA
<p>Single crystal X-ray diffraction data for MtBioA related to PDBID: xxxx</p> <p>Data collected at Diamond Light Source, UK</p> <p>Beamline I03</p>
Single Crystal X-ray Diffraction Data for PLP internal aldimine form of Sphingopyxis sp. MTA144 FumI protein
<p>Single Crystal X-ray Diffraction Data for PLP internal aldimine form of Sphingopyxis sp. MTA144 FumI protein collected at Diamond Light Source, Beamline I03 2018-07-21</p>
Silicon Single Crystal Diffraction Pattern
<p>Single crystal silicon pattern, as used in AstroEBSD (https://arxiv.org/abs/1804.02602).</p> <p>The pattern can be indexed with a pattern centre of [0.5, 0.18, 0.62] (PCx, PCy, PCz - using AstroEBSD conventions) and it will return Euler angles of (-47.7, 73.9, -71.9) in degrees with a ZXZ convention. This is shown in figure 9 of the AstoEBSD paper.</p>
Single crystal diffraction raw data for Fampridine hydrochloride Phase 3
<p>A set of diffraction images (in both Denzo .x and Bruker Nonius .kcd formats) collected on a Bruker Nonius KappaCCD diffractometer on an FR591 rotating anode generator equipped with confocal mirrors.</p> <p>The sample is Phase 3 of the Fampridine hydrochloride organic salt - a system that forms numerous complicated phases. The authors wish to make the raw data available so that those who wish to explore the modelling of these exceptionally complex systems may process the data themselves.</p>
Single crystal diffraction raw data for Fampridine hydrochloride Phase 4
<p>A set of diffraction images in Rigaku Oxford Diffraction (img) format, collected on a Rigaku FRE+ diffractometer, equipped with HF Varimax confocal mirrors and an AFC12 goniometer and HG Saturn 724+ detector diffractometer.</p> <p>The sample is Phase 4 of the Fampridine hydrochloride organic salt - a system that forms numerous complicated phases. The authors wish to make the raw data available so that those who wish to explore the modelling of these exceptionally complex systems may process the data themselves.</p>
Single crystal diffraction raw data for Fampridine hydrochloride Phase 1
<p>A set of diffraction images (in both Denzo .x and Bruker Nonius .kcd formats) collected on a Bruker Nonius KappaCCD diffractometer on an FR591 rotating anode generator equipped with confocal mirrors.</p> <p>The sample is Phase 1 of the Fampridine hydrochloride organic salt - a system that forms numerous complicated phases. The authors wish to make the raw data available so that those who wish to explore the modelling of these exceptionally complex systems may process the data themselves.</p>
Dataset for Low temperature electron spin resonance study of an MnPS3 antiferromagnetic single crystal
<p>This is a dataset for a paper "Low temperature electron spin resonance study of an MnPS3 antiferromagnetic single crystal". All details about the data are included in the readme file.</p>
Microscopic mechanism of the L1_2–D0_19 phase transformation in a Co-base single crystal superalloy
<p>This record contains datasets related to the publication:</p> <p>N. Karpstein et al., Microscopic mechanism of the L1<sub>2</sub>-D0<sub>19</sub> phase transformation in a Co-base single crystal superalloy, Acta Materialia (2024), <a href="https://doi.org/10.1016/j.actamat.2024.120416" target="_blank" rel="noopener">doi:10.1016/j.actamat.2024.120416</a>.</p> <p>A readme file containing descriptions of datatypes can be found in the main folder.</p> <p> </p> <p>Abstract:</p> <p>In γ′-strengthened superalloys based on the Co-Al-W system, the stability of the γ′ phase is often limited, as it is found to transform into other phases such as B2 and D0<sub>19</sub> after long-term annealing. To explore the details behind the annealing-induced transformation from the metastable L1<sub>2</sub>-γ′ phase to the thermodynamically stable D0<sub>19</sub>-χ phase in the single-crystalline Co-base superalloy ERBOCo-VF60 (Co<sub>79.8</sub>Al<sub>8.9</sub>W<sub>9.0</sub>Ta<sub>2.3</sub> in at.%), scanning transmission electron microscopy and atom probe tomography are employed. Due to the structural similarity between the L1<sub>2</sub> and D0<sub>19</sub> structures, coherent plate-shaped χ precipitates are formed in the γ/γ′ microstructure parallel to {111} planes through a shear-based transformation mechanism. While the χ phase precipitates slowly during isothermal aging, its formation can be significantly accelerated locally by coating the superalloy with a Cr-rich layer, which indirectly stabilizes the χ phase as revealed by thermodynamic calculations. This procedure allowed us to obtain an intermediate (incomplete) state of χ-phase formation in terms of both crystal structure and composition. By characterizing the partial dislocations at the tip of growing χ precipitates, the microscopic details of the shear-based cubic-to-hexagonal transformation from L1<sub>2</sub> to D0<sub>19</sub> are uncovered. The compositional aspect of the transformation involves a significant diffusion-mediated enrichment of W in the χ phase, accompanied by a simultaneous W depletion in the γ′ phase, leading to its transformation to the γ phase.</p>
Electron backscatter diffraction patterns from a single crystal silicon wafer
<p>An electron backscatter diffraction (EBSD) dataset of (50, 50) patterns of (480, 480) pixel resolution from a single crystal silicon wafer. The patterns were acquired on a NORDIF UF-1100 detector in a Zeiss Supra 55 VP FEG SEM operated at 20 kV. The working distance was 16.1 mm and the nominal sample tilt was 70<span class="math-tex">\(^{\circ}\)</span>. The nominal step size is 40 μm, so the scan covers a nominal area of (2 x 2) μm<sup>2</sup>.</p> <p>The patterns are stored in NORDIF's binary file format (Pattern.dat) with the top-left pixel in the top-left pattern as the first byte, and the bottom-right pixel in the bottom-right pattern as the last byte. The patterns can be opened in for example the open-source Python package kikuchipy (https://github.com/pyxem/kikuchipy) with the following commands:</p> <pre><code class="language-python">import kikuchipy as kp s = kp.load("Pattern.dat")</code></pre>
Data of the paper Scanning cavity microscopy of a single-crystal diamond membrane
<p>Dataset for all the figures of the paper "Scanning cavity microscopy of a single-crystal diamond membrane"</p> <p>Phys. Rev. Applied 19, 064057</p> <p>10.1103/PhysRevApplied.19.064057</p> <p>https://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.19.064057 </p> <p> </p> <p> </p>
Single crystal X-ray diffraction data of Th-TCPE and Ce-TCPE
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