cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199510
title: Materials Data on Cs4PbBr6 by Materials Project

description: Cs4PbBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All Cs–Br bond lengths are 3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.77–3.93 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Pb–Br bond lengths are 3.07 Å. Br1- is bonded to five Cs1+ and one Pb2+ atom to form a mixture of distorted corner, edge, and face-sharing BrCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1200585
title: Materials Data on Y2Ti2S2O5 by Materials Project

description: Y2Ti2O5S2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four O2- atoms. There are four shorter (2.83 Å) and one longer (2.96 Å) Y–S bond lengths. There are two shorter (2.45 Å) and two longer (2.46 Å) Y–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There is one shorter (1.81 Å) and four longer (1.96 Å) Ti–O bond length. S2- is bonded in a 5-coordinate geometry to five equivalent Y3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1200780
title: Materials Data on SmNiO3 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1201242
title: Materials Data on LaB6 by Materials Project

description: LaB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All La–B bond lengths are 3.05 Å. B is bonded in a 1-coordinate geometry to four equivalent La and five equivalent B atoms. There is one shorter (1.66 Å) and four longer (1.77 Å) B–B bond length.
DOI: 10.17188/1203574
title: Materials Data on LaAlO3 by Materials Project

description: LaAlO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.49–2.92 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All Al–O bond lengths are 1.92 Å. O2- is bonded in a 2-coordinate geometry to four equivalent La3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1204732
title: Materials Data on BaSi2O5 by Materials Project

description: BaSi2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.12 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1206341
title: Materials Data on Ag2S by Materials Project

description: Ag2S crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. Both Ag–S bond lengths are 2.44 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. Both Ag–S bond lengths are 2.44 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are two shorter (2.51 Å) and one longer (2.75 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are two shorter (2.52 Å) and one longer (2.74 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.
DOI: 10.17188/1207146
title: Materials Data on Ag2S by Materials Project

description: Ag2S crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.44 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are two shorter (2.51 Å) and one longer (2.79 Å) Ag–S bond lengths. S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.
DOI: 10.17188/1207954
title: Materials Data on ScPO4 by Materials Project

description: ScPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.19 Å) and four longer (2.27 Å) Sc–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Sc3+ and one P5+ atom.
DOI: 10.18138/1209110
title: Public Data Set: High Confinement Mode and Edge Localized Mode Characteristics in a Near-Unity Aspect Ratio Tokamak

description: This data set contains openly-documented, machine readable digital research data corresponding to figures published in K.E. Thome et al., 'High Confinement Mode and Edge Localized Mode Characteristics in a Near-Unity Aspect Ratio Tokamak,' Phys. Rev. Lett. 116, 175001 (2016).
DOI: 10.5439/1211548
title: wsacrvpthrc

description: wsacrvpthrc
DOI: 10.18138/1236495
title: Public Data Set: H-mode Plasmas at Very Low Aspect Ratio on the Pegasus Toroidal Experiment

description: This data set contains openly-documented, machine readable digital research data corresponding to figures published in K.E. Thome et al., 'H-mode Plasmas at Very Low Aspect Ratio on the Pegasus Toroidal Experiment,' Nucl. Fusion 57, 022018 (2017).
DOI: 10.11577/1236752
title: Three-Dimensional Reconstruction of the Giant Mimivirus Particle with an X-Ray Free-Electron Laser (CXIDB ID 30)

description: This dataset contains the diffraction patterns that were used for the first three-dimensional reconstruction of a virus using FEL data. The sample was the giant mimivirus particle, which is one of the largest known viruses with a diameter of 450 nm. The dataset consists of the 198 diffraction patterns that were used in the analysis.
DOI: 10.11577/1241101
title: X-ray laser diffraction for structure determination of the rhodopsin-arrestin complex (CXIDB ID 32)
DOI: 10.11577/1245696
title: Open data set of live cyanobacterial cells imaged using an X-ray laser (CXIDB ID 37)

description: TODO
DOI: 10.5281/zenodo.5105047
title: Automatic exhaustive calculations of large material space by Korringa-Kohn-Rostoker coherent approximation method --- Applied to equiatomic quaternary high entropy alloys

description: Calculated data of equiatomic quaternary solid solution phase (high-entropy alloys) on local magnetic moment, total magnetization, magnetic phase transition temperature and residual resistivity
DOI: 10.18139/ilamb.v001.00/1251597
title: International land Model Benchmarking (ILAMB) Package v001.00

description: As a contribution to International Land Model Benchmarking (ILAMB) Project, we are providing new analysis approaches, benchmarking tools, and science leadership. The goal of ILAMB is to assess and improve the performance of land models through international cooperation and to inform the design of new measurement campaigns and field studies to reduce uncertainties associated with key biogeochemical processes and feedbacks. ILAMB is expected to be a primary analysis tool for CMIP6 and future model-data intercomparison experiments. This team has developed initial prototype benchmarking systems for ILAMB, which will be improved and extended to include ocean model metrics and diagnostics.
DOI: 10.11577/1252456
title: Coherent diffraction of single Rice Dwarf Virus particles using hard X-rays at the Linac Coherent Light Source (CXIDB ID 36)

description: TODO
DOI: 10.11577/1252489
title: Towards understanding the molecular mechanism of cardiolipin transport in Salmonella typhimurium: interactions between an essential inner membrane protein YejM and its newly found ligand, YejL (CXIDB ID 42)

description: The collected diffraction images.
DOI: 10.11577/1255978
title: Structure of the Angiotensin Receptor Revealed by Serial Femtosecond Crystallography (CXIDB ID 38)
DOI: 10.11577/1255979
title: Lipidic cubic phase injector facilitates membrane protein serial femtosecond crystallography (CXIDB ID 39)
DOI: 10.11577/1255980
title: Structural basis for bifunctional peptide recognition at human δ-opioid receptor (CXIDB ID 40)
DOI: 10.18138/1257971
title: Public Data Set: Control and Automation of the Pegasus Multi-point Thomson Scattering System

description: This public data set contains openly-documented, machine readable digital research data corresponding to figures published in G.M. Bodner et al., 'Control and Automation of the Pegasus Multi-point Thomson Scattering System,' Rev. Sci. Instrum. 87, 11E523 (2016).
DOI: 10.18138/1259852
title: Public Data Set: Erratum: "Multi-point, high-speed passive ion velocity distribution diagnostic on the Pegasus Toroidal Experiment" [Rev. Sci. Instrum. 83, 10D516 (2012)]

description: This data set contains openly-documented, machine readable digital research data corresponding to figures published in M.G. Burke et al., 'Erratum: "Multi-point, high-speed passive ion velocity distribution diagnostic on the Pegasus Toroidal Experiment" [Rev. Sci. Instrum. 83, 10D516 (2012)],' Rev. Sci. Instrum. 87, 079902 (2016).
DOI: 10.17188/1270502
title: Materials Data on BaSiF6 by Materials Project

description: BaSiF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent SiF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are six shorter (2.85 Å) and six longer (2.89 Å) Ba–F bond lengths. Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Si–F bond lengths are 1.72 Å. F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one Si4+ atom.
DOI: 10.5439/1273323
title: SCM-Forcing Data

description: Single-Column Model (SCM) Forcing Data are derived from the ARM facility observational data using the constrained variational analysis approach (Zhang and Lin 1997 and Zhang et al., 2001). The resulting products include both the large-scale forcing terms and the evaluation fields, which can be used for driving the SCMs and Cloud Resolving Models (CRMs) and validating model simulations.
DOI: 10.17188/1274344
title: Materials Data on C by Materials Project

description: C is Graphite-like structured and crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction. C is bonded in a trigonal planar geometry to three equivalent C atoms. All C–C bond lengths are 1.42 Å.
DOI: 10.17188/1278280
title: Materials Data on C by Materials Project

description: C crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. there are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and two longer (1.50 Å) C–C bond length. In the second C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.40 Å.
DOI: 10.17188/1282194
title: Materials Data on BaSiO3 by Materials Project

description: BaSiO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1287670
title: Materials Data on ZrPbF6 by Materials Project

description: PbZrF6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.06 Å) and four longer (2.26 Å) Zr–F bond lengths. Pb2+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–3.01 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Pb2+ atom.
DOI: 10.17188/1292686
title: Materials Data on MgFeO3 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1304611
title: Materials Data on CeNiO3 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.11578/1325766
title: Material for "Substrate temperature controls molecular orientation in two-component vapor- deposited glasses." Soft Matter, 2016, 12, 3265.

description: Data set for work presented in Jiang, J.; Walters, D. M.; Zhou, D.; Ediger, M. D. “Substrate Temperature Controls Molecular Orientation in Two -Component Vapor-deposited Glasses.” Soft Matt. 2016, 12, 3265. Includes all data presented in the manuscript as well as example raw data and analysis.
DOI: 10.18138/1336395
title: Public Data Set: Continuous, Edge Localized Ion Heating During Non-Solenoidal Plasma Startup and Sustainment in a Low Aspect Ratio Tokamak

description: This public data set contains openly-documented, machine readable digital research data corresponding to figures published in M.G. Burke et. al., 'Continuous, Edge Localized Ion Heating During Non-Solenoidal Plasma Startup and Sustainment in a Low Aspect Ratio Tokamak,' Nucl. Fusion 57, 076010 (2017).
DOI: 10.21952/wtr/1338826
title: Metagenome and metatranscriptome data for Rifle CMT-03 laboratory microcosm experiment completed in April 2014

description: Sediment samples were collected during installation of monitoring borehole CMT-03. Microcosms were constructed and inoculated under anerobic conditions with these sediments and anaerobic Rifle artificial groundwater. Microcosm metagenomes and metatranscriptomes were sampled every 5 days for a period of 20 days. The dataset gives gene-level annotations, binning, metagenomic and metatranscriptomic coverages for these microcosms.
DOI: 10.18138/1340695
title: Public Data Set: Non-Inductively Driven Tokamak Plasmas at Near-Unity Toroidal Beta

description: This public data set contains openly-documented, machine readable digital research data corresponding to figures published in D.J. Schlossberg et al., 'Non-Inductively Driven Tokamak Plasmas at Near-Unity Toroidal Beta,' Phys. Rev. Lett. 119, 035001 (2017).
DOI: 10.11577/1341415
title: Macromolecular diffractive imaging using imperfect crystals

description: Please check the README file for more information about the dataset.
DOI: 10.11577/1343368
title: Coherent Soft X-ray Diffraction Imaging of Coliphage PR772 at the Linac Coherent Light Source

description: TODO
DOI: 10.11577/1343369
title: Coherent Soft X-ray Diffraction Imaging of Coliphage PR772 at the Linac Coherent Light Source

description: TODO
DOI: 10.18138/1345037
title: Public Data Set: A Power-Balance Model for Local Helicity Injection Startup in a Spherical Tokamak

description: This public data set contains openly-documented, machine readable digital research data corresponding to figures published in J.L. Barr et. al, 'A Power-Balance Model for Local Helicity Injection Startup in a Spherical Tokamak,' Nuclear Fusion 58, 076011 (2018).
DOI: 10.5439/1346547
title: Campaign datasets for ARM Cloud Aerosol Precipitation Experiment (ACAPEX)

description: This campaign consisted of the deployment of the DOE ARM Mobile Facility 2 (AMF2) and the ARM Aerial Facility (AAF) G-1 in a field campaign called ARM Cloud Aerosol Precipitation Experiment (ACAPEX), which took place in conjunction with CalWater 2- a NOAA field campaign. The joint CalWater 2/ACAPEX field campaign aimed to improve understanding and modeling of large-scale dynamics and cloud and precipitation processes associated with ARs and aerosol-cloud interactions that influence precipitation variability and extremes in the western U.S. The observational strategy consisted of the use of land and offshore assets to monitor: 1. the evolution and structure of ARs from near their regions of development 2. the long-range transport of aerosols in the eastern North Pacific and potential interactions with ARs 3. how aerosols from long-range transport and local sources influence cloud and precipitation in the U.S. West Coast where ARs make landfall and post-frontal clouds are frequent.
DOI: 10.11577/1349664
title: Coherent Soft X-ray Diffraction Imaging of Coliphage PR772 at the Linac Coherent Light Source

description: A dataset of coherent soft X-ray diffraction images of Coliphage PR772 virus, collected at the Atomic Molecular Optics (AMO) beamline with pnCCD detectors in the LAMP instrument at the Linac Coherent Light Source.
DOI: 10.11577/1349716
title: Experimental strategies for imaging bioparticles with femtosecond hard X-ray pulses

description: Facilitating the very short and intense pulses from an X-ray laser for the purpose of imaging small bioparticles carries the potential for structure determination at atomic resolution without the need for crystallization. In this study, we explore experimental strategies for this idea based on data collected at the Linac Coherent Light Source from 40 nm virus particles injected into a hard X-ray beam.
DOI: 10.11577/1350027
title: Atomic resolution structure of serine protease proteinase K at ambient temperature

description: Please check the README file inside the metadata directory for more information about the dataset.
DOI: 10.11577/1350028
title: Hydroxyethyl cellulose matrix applied to serial crystallography

description: Please check the README file inside the metadata directory for more information about the dataset.
DOI: 10.11577/1350029
title: Hydroxyethyl cellulose matrix applied to serial crystallography

description: Please check the README file inside the metadata directory for more information about the dataset.
DOI: 10.11577/1350030
title: Hydroxyethyl cellulose matrix applied to serial crystallography

description: Please check the README file inside the metadata directory for more information about the dataset.
DOI: 10.11577/1350031
title: Hydroxyethyl cellulose matrix applied to serial crystallography

description: Please check the README file inside the metadata directory for more information about the dataset.
DOI: 10.11578/1350776
title: Photostability can be significantly modulated by molecular packing in glasses

description: While previous work has demonstrated that molecular packing in organic crystals can strongly influence photochemical stability, efforts to tune photostability in amorphous materials have shown much smaller effects. Here we show that physical vapor deposition can substantially improve the photostability of organic glasses. Disperse Orange 37 (DO37), an azobenzene derivative, is studied as a model system. Photostability is assessed through changes in the density and molecular orientation of glassy thin films during light irradiation. By optimizing the substrate temperature used for deposition, we can increase photostability by a factor of 50 relative to the liquid-cooled glass. Photostability correlates with glass density, with density increases of up to 1.3%. Coarse-grained molecular simulations, which mimic glass preparation and the photoisomerization reaction, also indicate that glasses with higher density have substantially increased photostability. These results provide insights that may assist in the design of organic photovoltaics and light emission devices with longer lifetimes.
DOI: 10.11578/1354837
title: Large-volume flux closure during plasmoid-mediated reconnection in coaxial helicity injection

description: A large-volume flux closure during transient coaxial helicity injection (CHI) in NSTX-U is demonstrated through resistive magnetohydrodynamics (MHD) simulations. Several major improvements, including the improved positioning of the divertor poloidal field coils, are projected to improve the CHI start-up phase in NSTX-U. Simulations in the NSTX-U configuration with constant in time coil currents show that with strong flux shaping the injected open field lines (injector flux) rapidly reconnect and form large volume of closed flux surfaces. This is achieved by driving parallel current in the injector flux coil and oppositely directed currents in the flux shaping coils to form a narrow injector flux footprint and push the injector flux into the vessel. As the helicity and plasma are injected into the device, the oppositely directed field lines in the injector region are forced to reconnect through a local Sweet–Parker type reconnection, or to spontaneously reconnect when the elongated current sheet becomes MHD unstable to form plasmoids. In these simulations for the first time, it is found that the closed flux is over 70% of the initial injector flux used to initiate the discharge. These results could work well for the application of transient CHI in devices that employ super conducting coils to generate and sustain the plasma equilibrium.