cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.24435/materialscloud:va-hx
title: Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian force fields

description: Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle transformations remain poorly understood due to limitations of previous simulation approaches. Using active learning of Bayesian machine-learned force fields trained from ab initio calculations, we enable large-scale molecular dynamics simulations to describe the thermodynamics and time evolution of the low-index mesoscopic surface reconstructions of Au (e.g., the Au(111)-`Herringbone,' Au(110)-(1x2)-`Missing-Row,' and Au(100)-`Quasi-Hexagonal' reconstructions). This capability yields direct atomistic understanding of the dynamic emergence of these surface states from their initial facets, providing previously inaccessible information such as nucleation kinetics and a complete mechanistic interpretation of reconstruction under the effects of strain and local deviations from the original stoichiometry. We successfully reproduce previous experimental observations of reconstructions on pristine surfaces and provide quantitative predictions of the emergence of spinodal decomposition and localized reconstruction in response to strain at non-ideal stoichiometries. A unified mechanistic explanation is presented of the kinetic and thermodynamic factors driving surface reconstruction. Furthermore, we study surface reconstructions on Au nanoparticles, where characteristic (111) and (100) reconstructions spontaneously appear on a variety of high-symmetry particle morphologies. The training data, MLFF, and subsequent simulations are provided for reproducibility.
DOI: 10.24435/materialscloud:f2-8y
title: Low-index mesoscopic surface reconstructions of Au surfaces using Bayesian force fields

description: Metal surfaces have long been known to reconstruct, significantly influencing their structural and catalytic properties. Many key mechanistic aspects of these subtle transformations remain poorly understood due to limitations of previous simulation approaches. Using active learning of Bayesian machine-learned force fields trained from ab initio calculations, we enable large-scale molecular dynamics simulations to describe the thermodynamics and time evolution of the low-index mesoscopic surface reconstructions of Au (e.g., the Au(111)-`Herringbone,' Au(110)-(1x2)-`Missing-Row,' and Au(100)-`Quasi-Hexagonal' reconstructions). This capability yields direct atomistic understanding of the dynamic emergence of these surface states from their initial facets, providing previously inaccessible information such as nucleation kinetics and a complete mechanistic interpretation of reconstruction under the effects of strain and local deviations from the original stoichiometry. We successfully reproduce previous experimental observations of reconstructions on pristine surfaces and provide quantitative predictions of the emergence of spinodal decomposition and localized reconstruction in response to strain at non-ideal stoichiometries. A unified mechanistic explanation is presented of the kinetic and thermodynamic factors driving surface reconstruction. Furthermore, we study surface reconstructions on Au nanoparticles, where characteristic (111) and (100) reconstructions spontaneously appear on a variety of high-symmetry particle morphologies. The training data, MLFF, and subsequent simulations are provided for reproducibility.
DOI: 10.24435/materialscloud:gh-w0
title: The role of phosphate functionalization on the oxygen evolution reaction activity of cobalt-based oxides at different pH values

description: Cobalt-based oxides are active electrocatalysts for the oxygen evolution reaction (OER) in alkaline electrolytes. However, their OER activity at near-neutral pHs is generally low and more active OER catalysts at neutral pHs are desired for practical applications. Herein, La0.2Sr0.8CoO3–δ, La0.2Sr0.8Co0.8Fe0.2O3–δ, La0.5Sr1.5CoO4–δ and CoOx catalysts were prepared by the flame spray synthesis method and their surface was functionalized by a dry phosphate incorporation process. Small amount of P was incorporated on the surface of the catalyst (in the range of ppm). All the samples were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and soft and hard X-ray absorption spectroscopy (XAS) before and after the functionalization process. The electrocatalytic activity towards OER of the different nanoparticle catalysts was investigated in electrolytes with different pH values (pH = 7, 12.5, 13, and 13.5).
DOI: 10.15468/dl.9utr4c
title: Occurrence Download

description: A dataset containing 15752 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-79.32832 43.62799,-79.32452 43.62687,-79.32102 43.63258,-79.32462 43.63364,-79.32832 43.62799))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 15752 records from 14 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067091-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.24435/materialscloud:d6-pf
title: Dataset for fracture and impact toughness of high-entropy alloys

description: Fracture dictates the service limits of metallic structures. Damage tolerance of materials may be characterized by fracture toughness rigorously developed from fracture mechanics, or less rigorous yet more easily obtained impact toughness (or impact energy as a variant). Given the promise of high-entropy alloys (HEAs) in structural and damage-tolerance applications, we compiled a dataset of fracture toughness and impact toughness/energy from the literature till mid-2022. The dataset is subdivided into three categories, i.e., fracture toughness, impact toughness, and impact energy, which contain 148, 14, and 78 distinct data records, respectively. On top of the alloy chemistry and measured fracture quantities, each data record also records the factors influential to fracture. Examples are material processing history, phase structure, grain size, uniaxial tensile properties such as yield strength and elongation, and testing conditions.
DOI: 10.24435/materialscloud:n6-n2
title: The role of phosphate functionalization on the oxygen evolution reaction activity of cobalt-based oxides at different pH values

description: Cobalt-based oxides are active electrocatalysts for the oxygen evolution reaction (OER) in alkaline electrolytes. However, their OER activity at near-neutral pHs is generally low and more active OER catalysts at neutral pHs are desired for practical applications. Herein, La0.2Sr0.8CoO3–δ, La0.2Sr0.8Co0.8Fe0.2O3–δ, La0.5Sr1.5CoO4–δ and CoOx catalysts were prepared by the flame spray synthesis method and their surface was functionalized by a dry phosphate incorporation process. Small amount of P was incorporated on the surface of the catalyst (in the range of ppm). All the samples were characterized by X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and soft and hard X-ray absorption spectroscopy (XAS) before and after the functionalization process. The electrocatalytic activity towards OER of the different nanoparticle catalysts was investigated in electrolytes with different pH values (pH = 7, 12.5, 13, and 13.5).
DOI: 10.24435/materialscloud:pm-75
title: Dataset for fracture and impact toughness of high-entropy alloys

description: Fracture dictates the service limits of metallic structures. Damage tolerance of materials may be characterized by fracture toughness rigorously developed from fracture mechanics, or less rigorous yet more easily obtained impact toughness (or impact energy as a variant). Given the promise of high-entropy alloys (HEAs) in structural and damage-tolerance applications, we compiled a dataset of fracture toughness and impact toughness/energy from the literature till mid-2022. The dataset is subdivided into three categories, i.e., fracture toughness, impact toughness, and impact energy, which contain 148, 14, and 78 distinct data records, respectively. On top of the alloy chemistry and measured fracture quantities, each data record also records the factors influential to fracture. Examples are material processing history, phase structure, grain size, uniaxial tensile properties such as yield strength and elongation, and testing conditions.
DOI: 10.24435/materialscloud:41-ff
title: Antiferromagnetism-driven two-dimensional topological nodal-point superconductivity

description: Magnet/superconductor hybrids (MSHs) hold the promise to host emergent topological superconducting phases. Both one-dimensional (1D) and two-dimensional (2D) magnetic systems in proximity to s-wave superconductors have shown evidence of gapped topological superconductivity with zero-energy end states and chiral edge modes. Recently, it was proposed that the bulk transition-metal dichalcogenide 4Hb-TaS2 is a gapless topological nodal-point superconductor (TNPSC). However, there has been no experimental realization of a TNPSC in a MSH system yet. In our work we present the discovery of TNPSC in antiferromagnetic (AFM) monolayers on top of an s-wave superconductor. Our calculations show that the topological phase is driven by the AFM order, resulting in the emergence of a gapless time-reversal invariant topological superconducting state. Using low-temperature scanning tunneling microscopy we observe a low-energy edge mode, which separates the topological phase from the trivial one, at the boundaries of antiferromagnetic islands. As predicted by the calculations, we find that the relative spectral weight of the edge mode depends on the edge's atomic configuration. Our results establish the combination of antiferromagnetism and superconductivity as a novel route to design 2D topological quantum phases. This record contains tight binding calculations results and a combination of STM images and tunneling spectroscopy data supporting our work.
DOI: 10.24435/materialscloud:3c-br
title: Antiferromagnetism-driven two-dimensional topological nodal-point superconductivity

description: Magnet/superconductor hybrids (MSHs) hold the promise to host emergent topological superconducting phases. Both one-dimensional (1D) and two-dimensional (2D) magnetic systems in proximity to s-wave superconductors have shown evidence of gapped topological superconductivity with zero-energy end states and chiral edge modes. Recently, it was proposed that the bulk transition-metal dichalcogenide 4Hb-TaS2 is a gapless topological nodal-point superconductor (TNPSC). However, there has been no experimental realization of a TNPSC in a MSH system yet. In our work we present the discovery of TNPSC in antiferromagnetic (AFM) monolayers on top of an s-wave superconductor. Our calculations show that the topological phase is driven by the AFM order, resulting in the emergence of a gapless time-reversal invariant topological superconducting state. Using low-temperature scanning tunneling microscopy we observe a low-energy edge mode, which separates the topological phase from the trivial one, at the boundaries of antiferromagnetic islands. As predicted by the calculations, we find that the relative spectral weight of the edge mode depends on the edge's atomic configuration. Our results establish the combination of antiferromagnetism and superconductivity as a novel route to design 2D topological quantum phases. This record contains tight binding calculations results and a combination of STM images and tunneling spectroscopy data supporting our work.
DOI: 10.24435/materialscloud:a4-yf
title: Theory-guided design of high-strength, high-melting point, ductile, low-density, single-phase BCC high entropy alloys

description: The search for new high-temperature alloys that can enable higher-efficiency/lower-emissions power generation has accelerated with the discovery of body-centered cubic (bcc) refractory High Entropy Alloys (HEAs). These many-component, non-dilute alloys in the Cr-Mo-W-V-Nb-Ta-Ti-Zr-Hf-Al family hold the potential for combining high strength and thermodynamic stability at high temperature with low density and room-temperature ductility, but searching the immense compositional space is daunting. Here, very recent theories and expanded thermodynamic tools are used to guide the discovery of new alloys satisfying the required suite of properties. We present the dataset we generated in search for such alloys, including 5-component equicomposition alloys, as well as new quinary and quarternary alloys in the Hf-Mo-Nb-Ta-Ti space having even better overall properties (high strength, high strength retention, good ductility, light weight and single phase).
DOI: 10.15468/dl.mppn6d
title: Occurrence Download

description: A dataset containing 4268 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Atriplex oblongifolia Waldst. & Kit."
 ]
}

 The dataset includes 4268 records from 121 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0237172-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wzexf2
title: Occurrence Download

description: A dataset containing 10 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Carex argyi H.Lév. & Vaniot",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 10 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0205695-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ke8uzf
title: Occurrence Download

description: A dataset containing 292 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Hypericum ×mitchellianum Rydb."
 ]
}

 The dataset includes 292 records from 43 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0250834-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.yzuhtf
title: Occurrence Download

description: A dataset containing 27 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "Geometry POLYGON((-90.82653 30.22838,-87.53955 30.22838,-87.53955 34.26668,-89.53522 36.19191,-90.82653 34.26668,-90.82653 30.22838))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Helianthus annuus L."
 ]
}

 The dataset includes 27 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0181124-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.qbd2xe
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Machine Observation, Human Observation, Material sample, Material citation, Specimen, Occurrence evidence)",
 "Country is Greece",
 "OccurrenceStatus is Present",
 "TaxonKey is Stercorarius skua (Brünnich, 1764)",
 "Year 1990-2022"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0237194-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.we5sp3
title: Occurrence Download

description: A dataset containing 33201 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Pseudupeneus maculatus (Bloch, 1793)"
 ]
}

 The dataset includes 33201 records from 142 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0181157-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.v2sq6h
title: Occurrence Download

description: A dataset containing 19 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Cyperus flavus (J.Vahl) Boeck.",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 19 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0181144-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.d5ftgq
title: Occurrence Download

description: A dataset containing 189 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-112.30991 27.69839,-114.65524 32.66932,-117.297 32.57881,-115.09689 27.53525,-112.30991 27.69839))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Ovis canadensis Shaw, 1804"
 ]
}

 The dataset includes 189 records from 14 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0181151-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.5umxaq
title: Occurrence Download

description: A dataset containing 498 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Mexico",
 "Geometry POLYGON((-89.95771 20.32976,-89.77415 20.32976,-89.77415 20.40315,-89.95771 20.40315,-89.95771 20.32976))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "Year 2019-2023"
 ]
}

 The dataset includes 498 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000337-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.numhfx
title: Occurrence Download

description: A dataset listing the 1 species recorded in GBIF matching the query:
{
 "TaxonKey" : [
 "is Drosera magnifica Rivadavia & Gonella"
 ]
}

 The dataset's 1 records were derived from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0055307-231002084531237/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.arqu99
title: Occurrence Download

description: A dataset containing 700 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Leucanthemopsis pectinata (L.) G.López & C.E.Jarvis"
 ]
}

 The dataset includes 700 records from 67 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008423-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2sn73r
title: Occurrence Download

description: A dataset containing 2 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Rapistrum orientale (L.) DC., 1821",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 2 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0181164-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.uehrfn
title: Occurrence Download

description: A dataset containing 1742 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Leucanthemum gracilicaule (Dufour) Alavi & Heywood"
 ]
}

 The dataset includes 1742 records from 31 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008440-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wag4zt
title: Occurrence Download

description: A dataset containing 2682 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Cystopteris diaphana (Bory) Blasdell",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 2682 records from 92 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0181150-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.mz7qfd
title: Occurrence Download

description: A dataset containing 3273 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Panama",
 "OccurrenceStatus is Present",
 "TaxonKey is Rhinella Fitzinger, 1826"
 ]
}

 The dataset includes 3273 records from 42 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0280045-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.zp6579
title: Occurrence Download

description: A dataset containing 37 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Ranunculus zapalowiczii Pacz.",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 37 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0181172-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ucfjn2
title: Occurrence Download

description: A dataset containing 44 species occurrences available in GBIF matching the query:
{
 "and" : [
 "ScientificName is Trogon surrucura aurantius Spix, 1824",
 "BasisOfRecord is one of (Machine Observation, Human Observation)",
 "Year 2011-2021",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen, Specimen, Material citation, Material sample)"
 ]
 }
 }
 ]
}

 The dataset includes 44 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0121920-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.24875a
title: Occurrence Download

description: A dataset containing 96 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Mexico",
 "TaxonKey is Cincelichthys pearsei (Hubbs, 1936)"
 ]
}

 The dataset includes 96 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0181171-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ekd3rk
title: Occurrence Download

description: A dataset containing 84411 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Bidens frondosa L.",
 "HasCoordinate is true"
 ]
}

 The dataset includes 84411 records from 786 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0035799-231120084113126/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.rz8kav
title: Occurrence Download

description: A dataset containing 55 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is China",
 "TaxonKey is Gorsachius goisagi (Temminck, 1836)"
 ]
}

 The dataset includes 55 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014867-250402121839773/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.