Find research datasets worth reusing

opencc-by-4.0Jan 2023View details →

Diffusion jump structures for H, N and O atoms

Structures of minima and TSs or directly entire minimum energy paths for diffusion jumps of H, N and O atoms on water clusters.

opencc-by-4.0Feb 2023View details →

Photon bound state dynamics from a single artificial atom: Source Data

Source Data for figures in main manuscript of Tomm, N., Mahmoodian, S., et al., Photon bound state dynamics from a single artificial atom.

openother-openFeb 2023View details →

Precise predictions and new insights for atomic ionization from the Migdal effect

Probabilities for atomic ionisation via the Migdal effect using Dirac-Hartee-Fock wavefunctions. Dataset accompanies the publication P. Cox, M. J. Dolan, C. McCabe, H. M. Quiney, Precise predictions and new insights for atomic ionization from the Migdal effect, Phys. Rev. D (2023).

opencc-by-4.0Feb 2023View details →

Derivative products from "Spherical Harmonic Representation of Energetic Neutral Atom Flux Components Observed by IBEX" by Swaczyna, Dayeh, & Zirnstein

This dataset includes derivative data products obtained using the method described in: Swaczyna, Dayeh, & Zirnstein (2023), Spherical Harmonic Representation of Energetic Neutral Atom Flux Components Observed by IBEX The products have been derived from IBEX Data Release #16 (https://ibex.princeton.edu/DataRelease16).  <ul> <li>hvset_tabular_ram_cg.zip - results for ram-only Compton-Getting and survival probability corrected IBEX maps</li> <li>hvset_tabular_antiram_cg.zip - results for antiram-only Compton-Getting and survival probability corrected IBEX maps</li> </ul> Each archive includes the following files: <ul> <li>com_flux_yyyy_esa_e.txt - reconstructed flux map from spherical harmonic coefficients using the standard IBEX pixelization</li> <li>com_fvar_yyyy_esa_e.txt - reconstructed flux variance map from spherical harmonic coefficients using the standard IBEX pixelization</li> <li>com_ylm_coeff_yyyy_esa_e.txt - coefficients of the spherical harmonic representation</li> <li>com_ylm_mat_yyyy_esa_e.txt - covariance matrix providing uncertainties of the coefficients</li> <li>mask_ribbon_esa_e.txt - ribbon mask</li> <li>matrix_y.txt - matrix transforming the spherical harmonic coefficients into values in IBEX pixels</li> </ul> where: <ul> <li>com - indicate the included component of the ENA flux: <ul> <li>gdf - Globally DIstirbuted Flux</li> <li>rib - IBEX ribbon</li> <li>tot - both components (total maps)</li> </ul> </li> <li>e - enumerates IBEX energy steps (e = 2, 3, ... 6)</li> <li>yyyy - indicates map year (yyyy = 2009, 2010, ..., 2019 or 'single' for the time-combined map)</li> </ul>

Engineering Graph States of Atomic Ensembles by Photon-Mediated Entanglement

This is data associated with the paper "Engineering Graph States of Atomic Ensembles by Photon-Mediated Entanglement" (<a href="https://arxiv.org/abs/2212.11961">arXiv</a>).

Smart characterization of heterogeneous catalysts: EXAFS for Single Atom Catalyst

This repository houses the data and metadata generated as part of the "Smart characterization of heterogeneous catalysts: EXAFS for Single Atom Catalyst" project.

Atomic models of elementary bcc to hcp transition with {13-41} mirror plane

Atomic structures of bcc to hcp transition using the supercells constructed with {13-41} hcp planes. Transition

Data Set "Efficient automatic construction of atom-economical QM regions with point-charge variation analysis"

This data set accompanies the publication "Efficient automatic construction of atom-economical QM regions with point-charge variation analysis" by Felix Brandt and Christoph R. Jacob (TU Braunschweig, Germany)  It contains the following files: - PDB files of the reactant and product starting structure - modified AMBER95 force field file - AMS fragment files for the ligands and ions - AMS input files for all geometry optimizations and single point calculations

opencc-by-4.0Oct 2022View details →

Stability of iridium single atoms on Fe3O4(001) in the mbar pressure range - Published and reference data

Collection of data used in the publication in title, sorted for different conditions and pressures. Baselines included for pristine Fe3O4(001), in addition to Ir1-deposited surfaces.

Supplementary data for "Critically Evaluated Atomic Data for Au IV Spectrum"

Transition data for computing opacity of Au IV in the kilonova ejecta have been provided. These files are a part of the article, "Critically Evaluated Atomic Data for Au IV Spectrum" submitted to ApJS journal. The files named as "Au4_Levels_Opacity.txt" and "Au4_Lin_Opacity.txt" describe the energy levels of Au IV spectrum and its radiative line parameters for E1-type of transitions, respectively.

Data from: Evolution of Large Aβ16-22 Aggregates at Atomic Details and Potential of Mean force Associated to Peptide Unbinding and Fragmentation Events

This data accompanies the paper entitled Evolution of Large Aβ16-22 Aggregates at Atomic Details and Potential of Mean force Associated to Peptide Unbinding and Fragmentation Events The zip archive contains the results of molecular dynamics simulations of the 2 systems investigated in the paper: the first one with 139 Aβ16-22 peptides, the second one with 106 peptides. Each system has been simulated at 300 K. Starting configurations of the peptides are provided for all the systems in GRO Gromos87 format. Trajectories with the positions of the peptides every 100 ps are provided for all the systems in XTC gromacs format. For system 1 we also provide XTC trajectories for all the replicas of the REST2 simulation.

Atomic-scale polarization switching in wurtzite ferroelectrics - dDPC data

Scanning transmission electron microscopy images in differenciated differential phase contrast (dDPC) mode for Al1-xBxN with x= 0 and 0.06.  dDPC_AlN0 correspond to pure AlN dDPC_AlBN6 and dDPC_AlBN6_Cycled correspond to Al0.94B0.06N before and after waking up.

Atomic-scale polarization switching in wurtzite ferroelectrics - DFT data

Data and models include structure files, nudged-elastic-band input/output files, plots, and GIF files of the polarization reversal for AlN and (Al,B)N.

German NFDI, FAIRmat-NFDI, NOMAD, NOMAD OASIS, pynxtools, example datasets for atom probe microscopy and electron microscopy

The following repository contains a collection of data and metadata files in different vendor formats which were collected in the fields of atom probe microscopy (LEAP instruments) and electron microscopy (Nion instruments). These files are meant for development and testing purposes of the nomad north-remote-tools-hub and the related nomad-nexus-parser software tools within the FAIRmat project.FAIRmat is a consortium lead by the Humboldt-Universität zu Berlin. FAIRmat is a member of the German Research Data Infrastructure (NFDI) initiative. A detailed description of the background and content of the individual files follows: ger_berlin_haas_nionswift_multimodal.zip This is a dataset for testing how to load entire data and metadata from compressed NionSwift project files directly. This is a dataset for testing the em_nion reader which handles files from Nion microscopes and NionSwift software. The data were collected by Benedikt Haas from Humboldt-Universität zu Berlin. The parser was developed together with Sherjeel Shabih also from Humboldt-Universität zu Berlin. Both work in the group of Prof. Christoph Koch. EM.STEM.Nion.Dataset.1.zip is a dataset we used for an earlier version of this parser APM.LEAP.Datasets.*.zip: This is a collection of two datasets for testing the generic nx_apm reader which handles commercial and community file formats for reconstructed ion position and ranging data from atom probe microscopy experiments. The datasets were collected by different authors. APM.LEAP.Datasets.1.zip: R31_06365-v02.pos, was shared by Jing Wang and Daniel Schreiber (both at PNNL). Details to the dataset are available under the following DOIs: https://doi.org/10.1017/S1431927618015386 https://doi.org/10.1017/S1431927621012241 70_50_50.apt, was a shared by Xuyang Zhou at his time with the Max-Planck-Institut für Eisenforschung GmbH as a open-source test data to the publication he lead on machine-learning-based techniques for composition profiling. The dataset and publication is available via the following DOI and resources: https://doi.org/10.1016/j.actamat.2022.117633 The dataset specifically is also available here: https://github.com/RhettZhou/APT_GB/tree/main/example/Cropped_70_50_50 The range files *.rng and *.rrng range serve as examples to develop tools for parsing them and handle the formatting of range files. The scientific content of the range files was inspired by experiments but is not related to the above-mentioned atom probe datasets and should not be used to analyze these test data for more than pure development purposes. Use instead your own data and matching range files for scientific analyses. APM.LEAP.Datasets.2.zip R18_53222_W_18K-v01.epos, was shared with Markus Kühbach by Andrew Breen during their time at the Max-Planck-Institut für Eisenforschung GmbH. We would like to invite the community to use the nomad infrastructure and support us with sharing data and dataset which we can then use to improve the file format parsing, the reading capabilities, and analyses services of the nomad infrastructure so that the community can profit again from these developments. aut_leoben_leitner.zip is the dataset associated to the grain boundary solute segregation case study discussed in https://arxiv.org/abs/2205.13510 usa_portland_wang.zip is the dataset associated with the ODS steel specimen dataset, which is a good example for testing and learning iso-surface based analyses with the paraprobe-toolbox. This dataset was mentioned as one of the test cases in https://arxiv.org/abs/2205.13510 ger_erlangen_felfer_ck10.zip is the Ck10 for fundamentals dataset from the atom-probe-toolbox https://github.com/peterfelfer/Atom-Probe-Toolbox/tree/master/test%20data/Ck%2010%20steel%20for%20fundamentals usa_denton_smith_apav_gbco.zip is the GBCO-type dataset from J. Smith and M. Young discussed in their following publications: https://doi.org/10.1017/S1431927621012794 and https://github.com/openjournals/joss-reviews/issues/4862 usa_denton_smith_apav_si.zip is a very small dataset in POS, ePOS, APT, RNG, and RRNG for development and testing purposes. The dataset is a part of APAV mentioned here https://gitlab.com/jesseds/apav/-/tree/JOSS/apav/tests

opencc-by-4.0Jun 2023View details →

Dataset for Interlacing in atomic resolution scanning transmission electron microscopy

Dataset for the publication: Interlacing in atomic resolution scanning transmission electron microscopy

Data and Code for "Topological atom-optics and beyond with knotted quantum wave functions"

This folder contains data files and Mathematica 12 Student Edition files for processing the data files and generating figures for the paper “Topological atom optics and beyond with knotted quantum wavefunctions”, authored by M. Jayaseelan, J. D. Murphree, J. T. Schultz, J. Ruostekoski, and N. P. Bigelow.   <ol> <li>Folder “Data_Only” contains *.csv and *.SPE files for each of the following magnetic phases: <ul> <li> <ol> <li>Polar</li> <li>Cyclic</li> <li>Biaxial Nematic</li> </ol> </li> </ul> </li> <li>Folder Fig2_Polar_code contains  <ul> <li> <ol> <li>Data for the Polar magnetic phase (duplicated from Data_Only folder): etau.SPE and e.csv</li> <li>e_imGData, e_imGDataC, e_imLGData, e_imLGDataC: *.csv files that are output as intermediate data processing steps.</li> <li>Fig2_KnotsAtomsPolar_v2.nb: Mathematica file that produces the figures for Fig. 2</li> </ol> </li> </ul> </li> <li>Folder Fig3_Cyclic_code contains  <ul> <li> <ol> <li>Data for the Cyclic magnetic phase (duplicated from Data_Only folder): lor_atau.SPE and lor_a_tau.csv</li> <li>lor_a_imGData, lor_a_imG0Data, lor_a_imLGData: *.csv files that are output as intermediate data processing steps.</li> <li>Fig3_KnotsAtomsCyclic_v2.nb: Mathematica file that produces the figures for Fig. 3</li> </ol> </li> </ul> </li> <li>Folder Fig4_Cyclic_code contains  <ul> <li> <ol> <li>Fig4_KnotsAtomsCyclic_v2.nb: Mathematica file that produces the figures for Fig. 4</li> </ol> </li> </ul> </li> <li>Folder Fig5_BN_code contains  <ul> <li> <ol> <li>Data for the BN magnetic phase (duplicated from Data_Only folder): sk_ltau.SPE and sk_l.csv</li> <li>sk_l_imGData, sk_l_imLGData: *.csv files that are output as intermediate data processing steps.</li> <li>Fig5_KnotsAtomsBN_v2.nb: Mathematica file that produces the figures for Fig. 5</li> </ol> </li> </ul> </li> <li>Folder Fig6_Fig7_BN_code contains  <ul> <li> <ol> <li>Fig6_Fig7_KnotsAtomsBN_v2.nb: Mathematica file that produces the figures for Fig. 6 and Fig.7</li> </ol> </li> </ul> </li> </ol>

opencc-by-4.0Aug 2023View details →

Data for Local atomic stacking and symmetry in twisted graphene trilayers

Data for <a href="https://arxiv.org/abs/2303.09662">Local atomic stacking and symmetry in twisted graphene trilayers</a> Please refer to <a href="https://github.com/bediakolab/bediakolab_scripts">bediakolab_scripts</a> (relevant code in TrilayerTEM) and <a href="https://github.com/bediakolab/pyInterferometry">pyInterferometry</a>.  key.txt contains further information regarding format and labeling of this data.

Data to our paper "Enhancing Photocatalysis: Understanding the Mechanistic Diversity in Photocatalysts Modified with Single-Atom Catalytic Sites"

Data to our paper "Enhancing Photocatalysis: Understanding the Mechanistic Diversity in Photocatalysts Modified with Single-Atom Catalytic Sites"

opencc-zeroSep 2023View details →

dryad36/100

Observation of mHz-level cooperative Lamb shifts in an optical atomic clock

We report on the direct observation of resonant electric dipole-dipole interactions in a cubic array of atoms in the many-excitation limit. The interactions, mediated by single-atom couplings to the shared electromagnetic vacuum, are shown to produce spatially-dependent cooperative Lamb shifts when spectroscopically interrogating the mHz-wide optical clock transition in strontium-87. We show that the ensemble-averaged shifts can be suppressed below the level of evaluated systematic uncertainties for state-of-the-art optical atomic clocks. Additionally, we demonstrate that excitation of the atomic dipoles near a Bragg angle can enhance these effects by nearly an order of magnitude compared to non-resonant geometries. Given the remarkable precision of frequency measurements and the high accuracy of the modeled response, our work demonstrates that such a clock is a novel platform for studies of the quantum many-body physics of spins with long-range interactions mediated by propagating photons.