cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.24435/materialscloud:he-f5
title: Different ordering temperature of the Mn antisite sublattice in the intrinsic magnetic topological insulators of the MnBi₂Te₄ family

description: Magnetic topological insulators (TIs) promise a wealth of applications in spin-based technologies, relying on the novel quantum phenomena provided by their topological properties. Particularly promising is the (MnBi₂Te₄)(Bi₂Te₃)n layered family of established intrinsic magnetic TIs that can flexibly realize various magnetic orders and topological states. High tunability of this material platform is enabled by manganese–pnictogen intermixing, whose amounts and distribution patterns are controlled by synthetic conditions. Positive implication of the strong intermixing in MnSb₂Te₄ is the interlayer exchange coupling switching from antiferromagnetic to ferromagnetic, and the increasing magnetic critical temperature. On the other side, intermixing also implies atomic disorder which may be detrimental for applications. Here we employ nuclear magnetic resonance and muon spin spectroscopy, sensitive local probe techniques, to scrutinize the impact of the intermixing on the magnetic properties of (MnBi₂Te₄)(Bi₂Te₃)n and MnSb₂Te₄. Our measurements not only confirm the opposite alignment between the Mn magnetic moments on native sites and antisites in the ground state of MnSb₂Te₄, but for the first time directly show the same alignment in (MnBi₂Te₄)(Bi₂Te₃)n with n = 0, 1 and 2. Moreover, for all compounds, we find the static magnetic moment of the Mn antisite sublattice to disappear well below the intrinsic magnetic temperature, leaving a homogeneous magnetic structure undisturbed by the intermixing. Our findings provide microscopic understanding of the crucial role played by Mn–Bi intermixing in (MnBi₂Te₄)(Bi₂Te₃)n and offer pathways to optimizing the magnetic gap in its surface states. The data contained in this archive consists of both the µSR and NMR experimental data including DFT calculations for the muon and hyperfine coupling interactions, all required to reproduce the results and figures presented in this article.
DOI: 10.24435/materialscloud:yh-wb
title: Different ordering temperature of the Mn antisite sublattice in the intrinsic magnetic topological insulators of the MnBi₂Te₄ family

description: Magnetic topological insulators (TIs) promise a wealth of applications in spin-based technologies, relying on the novel quantum phenomena provided by their topological properties. Particularly promising is the (MnBi₂Te₄)(Bi₂Te₃)n layered family of established intrinsic magnetic TIs that can flexibly realize various magnetic orders and topological states. High tunability of this material platform is enabled by manganese–pnictogen intermixing, whose amounts and distribution patterns are controlled by synthetic conditions. Positive implication of the strong intermixing in MnSb₂Te₄ is the interlayer exchange coupling switching from antiferromagnetic to ferromagnetic, and the increasing magnetic critical temperature. On the other side, intermixing also implies atomic disorder which may be detrimental for applications. Here we employ nuclear magnetic resonance and muon spin spectroscopy, sensitive local probe techniques, to scrutinize the impact of the intermixing on the magnetic properties of (MnBi₂Te₄)(Bi₂Te₃)n and MnSb₂Te₄. Our measurements not only confirm the opposite alignment between the Mn magnetic moments on native sites and antisites in the ground state of MnSb₂Te₄, but for the first time directly show the same alignment in (MnBi₂Te₄)(Bi₂Te₃)n with n = 0, 1 and 2. Moreover, for all compounds, we find the static magnetic moment of the Mn antisite sublattice to disappear well below the intrinsic magnetic temperature, leaving a homogeneous magnetic structure undisturbed by the intermixing. Our findings provide microscopic understanding of the crucial role played by Mn–Bi intermixing in (MnBi₂Te₄)(Bi₂Te₃)n and offer pathways to optimizing the magnetic gap in its surface states. The data contained in this archive consists of both the µSR and NMR experimental data including DFT calculations for the muon and hyperfine coupling interactions, all required to reproduce the results and figures presented in this article.
DOI: 10.24435/materialscloud:ss-fq
title: Automatized discovery of polymer membranes with AI generative design and molecular dynamics simulations

description: The computational generation of molecules with Artificial Intelligence (AI) is poised to revolutionize materials discovery. Potential applications range from development of potent drugs to efficient carbon capture and separation technologies. However, existing approaches lack either automatized training data creation or computational performance validation at meso-scale where complex properties of amorphous materials emerge. The methodological gaps have so far limited AI based materials design to small-molecule applications. Here, we report the first automatized discovery of complex materials through inverse molecular design which is informed by meso-scale target features resembling application-level figures-of-merit. We have entered the new discovery regime by computationally designing and validating hundreds of unknown polymer candidates for application in post-combustion carbon dioxide separation. Specifically, we have validated each discovery step, from automatized input data set creation, via graph-based generative design of optimized monomer units, to molecular dynamics simulation of gas filtration by newly discovered polymer membranes. For the latter, we have devised a Minimum Representative Volume method enabling reliable polymer permeability predictions at about 1,000x the volume of an individual, AI-generated monomer. The overall AI discovery and physical validation cycle time per polymer candidate is of the order of 200 hours in a standard computing environment, offering an alternative to lab screening routines that can take months to complete. The inclusion of additional target properties in the optimization workflow and the extension of generative algorithms to the design of larger, more complex molecular entities will improve the outcome and benefit the broader applicability of computational materials discovery.
The data-set show the CO2 permeability, glass transition temperature and half decomposition temperature for 1,200 homo-polymers used to train our AI model.
DOI: 10.24435/materialscloud:zm-hb
title: Automatized discovery of polymer membranes with AI generative design and molecular dynamics simulations

description: The computational generation of molecules with Artificial Intelligence (AI) is poised to revolutionize materials discovery. Potential applications range from development of potent drugs to efficient carbon capture and separation technologies. However, existing approaches lack either automatized training data creation or computational performance validation at meso-scale where complex properties of amorphous materials emerge. The methodological gaps have so far limited AI based materials design to small-molecule applications. Here, we report the first automatized discovery of complex materials through inverse molecular design which is informed by meso-scale target features resembling application-level figures-of-merit. We have entered the new discovery regime by computationally designing and validating hundreds of unknown polymer candidates for application in post-combustion carbon dioxide separation. Specifically, we have validated each discovery step, from automatized input data set creation, via graph-based generative design of optimized monomer units, to molecular dynamics simulation of gas filtration by newly discovered polymer membranes. For the latter, we have devised a Minimum Representative Volume method enabling reliable polymer permeability predictions at about 1,000x the volume of an individual, AI-generated monomer. The overall AI discovery and physical validation cycle time per polymer candidate is of the order of 200 hours in a standard computing environment, offering an alternative to lab screening routines that can take months to complete. The inclusion of additional target properties in the optimization workflow and the extension of generative algorithms to the design of larger, more complex molecular entities will improve the outcome and benefit the broader applicability of computational materials discovery.
The data-set show the CO2 permeability, glass transition temperature and half decomposition temperature for 1,200 homo-polymers used to train our AI model.
DOI: 10.15468/dl.bsg2ua
title: Occurrence Download

description: A dataset containing 8 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Hieracium stictum P.D.Sell"
 ]
}

 The dataset includes 8 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0028210-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.aenozp
title: Occurrence Download

description: A dataset containing 6 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Peristedion longispatha Goode & Bean, 1886",
 "Country is Colombia"
 ]
}

 The dataset includes 6 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008851-160118175350007/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.36r7g4
title: Occurrence Download

description: A dataset containing 63 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Diospyros louvelii H.Perrier"
 ]
}

 The dataset includes 63 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023747-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.uy2w26
title: Occurrence Download

description: A dataset containing 2932 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 }
 ]
 },
 "TaxonKey is Actinodura ramsayi Walden, 1875"
 ]
}

 The dataset includes 2932 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050582-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.pycvg7
title: Occurrence Download

description: A dataset containing 14056 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Palustriella commutata (Hedw.) Ochyra"
 ]
}

 The dataset includes 14056 records from 138 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008851-160311141623029/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wbez8m
title: Occurrence Download

description: A dataset containing 36 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Ilex buxoides S.Y.Hu"
 ]
}

 The dataset includes 36 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0028255-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.au5nfw
title: Occurrence Download

description: A dataset containing 374 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Brazil",
 "GadmGid is BRA.13.438_2",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 374 records from 34 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0072547-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.a3zwwx
title: Occurrence Download

description: A dataset containing 69 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Ligustrum lucidum W.T.Aiton",
 "HasGeospatialIssue is false",
 "Geometry POLYGON((-112.87 14.79,-112.87 30.88,-85.32 30.88,-85.32 14.79,-112.87 14.79))"
 ]
}

 The dataset includes 69 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008851-160623103540712/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.f9v4ym
title: Occurrence Download

description: A dataset containing 18 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Doryichthys deokhatoides (Bleeker, 1854)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 18 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0028275-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.y4xkay
title: Occurrence Download

description: A dataset containing 71 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Campylostemon bequaertii De Wild."
 ]
}

 The dataset includes 71 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0072560-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.3cgn00
title: Occurrence Download

description: A dataset containing 76188 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Canis lupus Linnaeus, 1758"
 ]
}

 The dataset includes 76188 records from 281 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008851-160822134323880/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.mdvy6z
title: Occurrence Download

description: A dataset containing 49860 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "TaxonKey is Berberis thunbergii DC."
 ]
}

 The dataset includes 49860 records from 126 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0028248-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.3e468h
title: Occurrence Download

description: A dataset listing the 193 species recorded in GBIF matching the query:
{
 "DatasetKey" : [
 "is Inventario arbóreo del Jardín Botánico Universitario del campus Meléndez de la Universidad del Valle, Santiago de Cali."
 ]
}

 The dataset's 193 records were derived from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0015094-240216155721649/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.44nzm5
title: Occurrence Download

description: A dataset containing 921766 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Plantae",
 "Country is Costa Rica"
 ]
}

 The dataset includes 921766 records from 236 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008851-170714134226665/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2cs7wf
title: Occurrence Download

description: A dataset containing 35 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Doryichthys martensii (Peters, 1868)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 35 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0028267-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.sr8fzu
title: Occurrence Download

description: A dataset containing 734 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Rana warszewitschii (Schmidt, 1857)",
 "HasGeospatialIssue is false",
 "Geometry POLYGON((-89.86 6.16,-89.86 14.78,-76.08 14.78,-76.08 6.16,-89.86 6.16))"
 ]
}

 The dataset includes 734 records from 12 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008852-160311141623029/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9gfh2s
title: Occurrence Download

description: A dataset containing 84 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 }
 ]
 },
 "TaxonKey is Rhinella limensis (Werner, 1901)"
 ]
}

 The dataset includes 84 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0040625-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.d43znu
title: Occurrence Download

description: A dataset containing 38 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Hopea apiculata Symington"
 ]
}

 The dataset includes 38 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0028293-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ojceut
title: Occurrence Download

description: A dataset containing 15738 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Saussurea alpina (L.) DC.",
 "Geometry POLYGON((-4.992191 68.670623,12.164053 70.625445,24.257812 71.977354,41.132812 70.995219,42.539062 68.048347,40.851566 59.553917,42.539062 56.425567,43.382821 51.989756,35.789058 43.097128,27.914071 41.432189,25.382816 37.303074,25.101571 34.339077,16.382803 34.802263,12.164053 36.854316,1.195310 37.526455,-0.773441 35.262843,-9.773443 35.948845,-31.710941 61.890956,-31.710941 64.307162,-31.148439 66.303619,-17.648441 67.300552,-7.804691 67.730776,-4.992191 68.670623))"
 ]
}

 The dataset includes 15738 records from 71 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008852-160526112335914/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.nkyvbb
title: Occurrence Download

description: A dataset containing 1722 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 }
 ]
 },
 "TaxonKey is Macaca leonina (Blyth, 1863)"
 ]
}

 The dataset includes 1722 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0072556-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9k7ae4
title: Occurrence Download

description: A dataset containing 3717 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 }
 ]
 },
 "TaxonKey is Malurus coronatus Gould, 1858"
 ]
}

 The dataset includes 3717 records from 27 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023743-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.x3jqjt
title: Occurrence Download

description: A dataset containing 91776 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Geococcyx californianus (Lesson, 1829)",
 "HasGeospatialIssue is false",
 "HasCoordinate is true"
 ]
}

 The dataset includes 91776 records from 62 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008852-160623103540712/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.m5ncn6
title: Occurrence Download

description: A dataset containing 7 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Calophyllum banyengii P.F.Stevens"
 ]
}

 The dataset includes 7 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0072571-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2qq8mj
title: Occurrence Download

description: A dataset containing 385 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Dicranolepis grandiflora Engl."
 ]
}

 The dataset includes 385 records from 28 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023753-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9raty5
title: Occurrence Download

description: A dataset containing 7596 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Rissoa parva (da Costa, 1778)",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 {
 "not" : {
 "BasisOfRecord" : [
 "is Fossil"
 ]
 }
 },
 {
 "or" : [
 {
 "not" : {
 "EstablishmentMeans" : [
 "is MANAGED"
 ]
 }
 },
 {
 "not" : {
 "EstablishmentMeans" : [
 "is not null"
 ]
 }
 }
 ]
 },
 {
 "or" : [
 "OccurrenceStatus is Present",
 {
 "not" : {
 "OccurrenceStatus" : [
 "is not null"
 ]
 }
 }
 ]
 }
 ]
}

 The dataset includes 7596 records from 115 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0072597-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.o3sdoq
title: Occurrence Download

description: A dataset containing 21187 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Saxifraga aizoides L.",
 "Geometry POLYGON((-27.070312 67.291057,-15.539066 69.759499,1.617178 70.895369,18.773424 71.260179,28.617174 72.229080,40.148420 44.700530,31.710920 40.777884,25.242183 40.135881,27.210924 35.928910,25.242183 32.677122,2.742183 36.383088,-9.281258 35.643730,-17.718758 35.185313,-27.281252 47.001841,-28.968758 51.583083,-29.53125 65.107667,-28.687502 67.154947,-28.687502 67.154947,-27.070312 67.291057))"
 ]
}

 The dataset includes 21187 records from 114 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008853-160526112335914/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ehgxr2
title: Occurrence Download

description: A dataset containing 409 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Decaneuropsis gratiosa (Hance) H.Rob. & Skvarla"
 ]
}

 The dataset includes 409 records from 21 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023750-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.