cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dl.uiqm81
title: Occurrence Download

description: A dataset containing 20 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Sorghastrum elliottii (C.Mohr) Nash",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 20 records from 8 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0010509-160118175350007/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.etznub
title: Occurrence Download

description: A dataset containing 15 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Diospyros magogoana F.White"
 ]
}

 The dataset includes 15 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023820-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.v6ga67
title: Occurrence Download

description: A dataset containing 104 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Elatostema laevissimum W.T.Wang"
 ]
}

 The dataset includes 104 records from 14 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0041738-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xwtf0b
title: Occurrence Download

description: A dataset containing 21799 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Pinus nigra J.F.Arnold",
 {
 "or" : [
 "BasisOfRecord is Human Observation",
 "BasisOfRecord is Observation",
 "BasisOfRecord is Machine Observation"
 ]
 },
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1970",
 "Year is less than or equal to 2017",
 "DecimalLongitude is greater than or equal to -15",
 "DecimalLongitude is less than or equal to 40",
 "DecimalLatitude is greater than or equal to 30",
 "DecimalLatitude is less than or equal to 75"
 ]
}

 The dataset includes 21799 records from 137 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008856-171124123535762/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.n663be
title: Occurrence Download

description: A dataset containing 97 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Anasterias perrieri (E.A.Smith, 1876)",
 "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 97 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0040656-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.vdb7e4
title: Occurrence Download

description: A dataset containing 26 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Desmos zeylanicus (Hook.f. & Thomson) Saff."
 ]
}

 The dataset includes 26 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0024047-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.e389sk
title: Occurrence Download

description: A dataset containing 22 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Dicranolepis pyramidalis Gilg"
 ]
}

 The dataset includes 22 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023817-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.jwsv93
title: Occurrence Download

description: A dataset containing 81101 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is iNaturalist Research-grade Observations",
 "GadmGid is USA.37_1",
 "MediaType is Image",
 "PublishingOrg is 28eb1a3f-1c15-4a95-931a-4af90ecb574d",
 "TaxonKey is Insecta"
 ]
}

 The dataset includes 81101 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0025731-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.79fbew
title: Occurrence Download

description: A dataset containing 129 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Sundasciurus jentinki (Thomas, 1887)"
 ]
}

 The dataset includes 129 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0021968-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.4er3z6
title: Occurrence Download

description: A dataset containing 5539 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Spain",
 {
 "or" : [
 "TaxonKey is Isoetes velata A.Braun",
 "TaxonKey is Halopeplis amplexicaulis (Vahl) Ung.-Sternb. ex Ces., Pass. & Gibelli",
 "TaxonKey is Microcnemum coralloides (Loscos & Pardo) Buen",
 "TaxonKey is Arctostaphylos alpina (L.) Spreng.",
 "TaxonKey is Exaculum pusillum (Lam.) Caruel",
 "TaxonKey is Hippuris vulgaris L.",
 "TaxonKey is Nepeta latifolia subsp. oscensis P.Monts.",
 "TaxonKey is Sideritis fernandez-casasii Roselló, Peris, Stübing & Mateo",
 "TaxonKey is Lythrum flexuosum Lag.",
 "TaxonKey is Salix daphnoides Brandis",
 "TaxonKey is Bartsia spicata Ramond",
 "TaxonKey is Cystopteris montana (Lam.) Desv.",
 "TaxonKey is Baldellia ranunculoides (L.) Parl.",
 "TaxonKey is Buglossoides gastonii (Benth.) I.M.Johnst.",
 "TaxonKey is Dianthus barbatus L.",
 "TaxonKey is Petrocoptis montsicciana O.Bolòs & Rivas Mart.",
 "TaxonKey is Petrocoptis pardoi Pau",
 "TaxonKey is Petrocoptis pseudoviscosa Fern.Casas",
 "TaxonKey is Centaurea lagascana subsp. podospermifolia (Loscos & Pardo) Dostál",
 "TaxonKey is Senecio auricula Bourgeau ex Coss.",
 "TaxonKey is Draba fladnizensis Wulfen",
 "TaxonKey is Erysimum javalambrense Mateo, M.B.Crespo & López Udias",
 "TaxonKey is Hugueninia tanacetifolia subsp. suffruticosa (H.J.Coste & Soulié) P.W.Ball",
 "TaxonKey is Lepidium ruderale L.",
 "TaxonKey is Thlaspi occitanicum Jord."
 ]
 }
 ]
}

 The dataset includes 5539 records from 68 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009310-151016162008034/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.nkskw4
title: Occurrence Download

description: A dataset containing 75 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Dicranolepis polygaloides Gilg ex H.Pearson"
 ]
}

 The dataset includes 75 records from 18 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023787-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.txn66u
title: Occurrence Download

description: A dataset containing 136 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Excoecaria thouarsiana (Baill.) Müll.Arg."
 ]
}

 The dataset includes 136 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050599-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7nzd2n
title: Occurrence Download

description: A dataset containing 26 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Decaneuropsis philippinensis (Rolfe) H.Rob. & Skvarla"
 ]
}

 The dataset includes 26 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023771-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.pq3vcg
title: Occurrence Download

description: A dataset containing 384 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Andropogon gayanus var. polycladus (Hack.) Clayton"
 ]
}

 The dataset includes 384 records from 19 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008857-170714134226665/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.6d75cv
title: Occurrence Download

description: A dataset containing 2110 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 Pyrrhura viridicata Todd, 1913"
 ]
}

 The dataset includes 2110 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050598-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.iwfdwz
title: Occurrence Download

description: A dataset containing 12 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Peristedion truncatum (Günther, 1880)",
 "Country is Colombia"
 ]
}

 The dataset includes 12 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008858-160118175350007/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ybfzjp
title: Occurrence Download

description: A dataset containing 4851 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 Eremophila bilopha (Temminck, 1823)"
 ]
}

 The dataset includes 4851 records from 20 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0050613-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.f8pvrh
title: Occurrence Download

description: A dataset containing 9543 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 Veniliornis callonotus (Waterhouse, 1841)"
 ]
}

 The dataset includes 9543 records from 31 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023811-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.n7qu1e
title: Occurrence Download

description: A dataset containing 24951219 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "or" : [
 "TaxonKey is Ascidiacea",
 "TaxonKey is Animalia"
 ]
 },
 "Geometry POLYGON((-98.701171 31.203404,-98.701171 17.056784,-77.958984 17.056784,-77.958984 31.203404,-98.701171 31.203404))",
 "HasCoordinate is true"
 ]
}

 The dataset includes 24951219 records from 584 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008858-160311141623029/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.jb8pf9
title: Occurrence Download

description: A dataset containing 5673 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is one of (Bataceae)"
 ]
}

 The dataset includes 5673 records from 243 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0023828-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.24435/materialscloud:m5-37
title: Metallic carbon nanotube quantum dots with broken symmetries as a platform for tunable terahertz detection

description: In this record we provide data to support our recent findings related to carbon nanotube based quantum dots for tunable terahertz detection. Generating and detecting radiation in the technologically relevant range of the so-called terahertz gap (0.1–10 THz) is challenging because of a lack of efficient sources and detectors. Quantum dots in carbon nanotubes have shown great potential to build sensitive terahertz detectors, usually based on photon-assisted tunneling. A recently reported mechanism combining resonant quantum dot transitions and tunneling barrier asymmetries results in a narrow linewidth photocurrent response with a large signal-to-noise ratio under weak THz radiation. That device was sensitive to one frequency, corresponding to transitions between equidistant quantized states. In this work we show, using numerical simulations together with scanning tunneling spectroscopy studies of a defect-induced metallic zigzag single-walled carbon nanotube quantum dot, that breaking simultaneously various symmetries in metallic nanotube quantum dots of arbitrary chirality strongly relaxes the selection rules in the electric dipole approximation and removes energy degeneracies. This leads to a richer set of allowed optical transitions spanning frequencies from 1 THz to several tens of THz, for a ∼10 nm quantum dot. Based on these findings, we propose a terahertz detector device based on a metallic single-walled carbon nanotube quantum dot defined by artificial defects. Depending on its length and contacts transparency, the operating regimes range from a high-resolution gate-tunable terahertz sensor to a broadband terahertz detector. Our calculations indicate that the device is largely unaffected by temperatures up to 100 K, making carbon nanotube quantum dots with broken symmetries a promising platform to design tunable terahertz detectors that could operate at liquid nitrogen temperatures.
DOI: 10.24435/materialscloud:vk-wp
title: Metallic carbon nanotube quantum dots with broken symmetries as a platform for tunable terahertz detection

description: In this record we provide data to support our recent findings related to carbon nanotube based quantum dots for tunable terahertz detection. Generating and detecting radiation in the technologically relevant range of the so-called terahertz gap (0.1–10 THz) is challenging because of a lack of efficient sources and detectors. Quantum dots in carbon nanotubes have shown great potential to build sensitive terahertz detectors, usually based on photon-assisted tunneling. A recently reported mechanism combining resonant quantum dot transitions and tunneling barrier asymmetries results in a narrow linewidth photocurrent response with a large signal-to-noise ratio under weak THz radiation. That device was sensitive to one frequency, corresponding to transitions between equidistant quantized states. In this work we show, using numerical simulations together with scanning tunneling spectroscopy studies of a defect-induced metallic zigzag single-walled carbon nanotube quantum dot, that breaking simultaneously various symmetries in metallic nanotube quantum dots of arbitrary chirality strongly relaxes the selection rules in the electric dipole approximation and removes energy degeneracies. This leads to a richer set of allowed optical transitions spanning frequencies from 1 THz to several tens of THz, for a ∼10 nm quantum dot. Based on these findings, we propose a terahertz detector device based on a metallic single-walled carbon nanotube quantum dot defined by artificial defects. Depending on its length and contacts transparency, the operating regimes range from a high-resolution gate-tunable terahertz sensor to a broadband terahertz detector. Our calculations indicate that the device is largely unaffected by temperatures up to 100 K, making carbon nanotube quantum dots with broken symmetries a promising platform to design tunable terahertz detectors that could operate at liquid nitrogen temperatures.
DOI: 10.24435/materialscloud:ka-br
title: A new dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals

description: In the past decade we have witnessed the appearance of large databases of calculated material properties. These are most often obtained with the Perdew-Burke-Ernzerhof (PBE) functional of density-functional theory, a well established and reliable technique that is by now the standard in materials science. However, there have been recent theoretical developments that allow for an increased accuracy in the calculations. Here, we present a dataset of calculations for 175k solid-state materials obtained with two improved functionals: PBE for solids (that yields consistently better geometries than the PBE) and SCAN (probably the best all-around functional at the moment). Our results provide an accurate overview of the landscape of stable (and nearly stable) materials, and as such can be used for more reliable predictions of novel compounds. They can also be used for training machine learning models, or even for the comparison and benchmark of PBE, PBE for solids, and SCAN.
DOI: 10.24435/materialscloud:a1-8f
title: Jahn-Teller effect in the cubic fullerides A₃C₆₀

description: Compared to isolated C₆₀³⁻ ions, characterized by a three-dimensional equipotential trough at the bottom of the lowest adiabatic potential energy surface (APES), the Jahn-Teller (JT) effect in cubic fullerides is additionally influenced by the interaction of JT distortions at C₆₀ sites with vibrational modes of the lattice. This leads to modification of JT stabilization energy and to the warping of the trough at each fullerene site, as well as to the interaction of JT distortions at different sites. Here we investigate these effects in three fcc fullerides with A = K, Rb, Cs and in Cs₃C₆₀ with bcc (A15) structure. DFT calculations of orbital vibronic coupling constants at C₆₀ sites and of phonon spectra have been done for fully ordered lattices (1 C₆₀/u.c.). Based on them the elastic response function for local JT distortions has been evaluated and the lowest APES investigated. To this end an expression for the latter as a function of trough coordinates of all sites has been derived. The results show that the JT stabilization energy slightly increases compared to an isolated C₆₀³⁻ and a warping of the trough of a few meV occurs. The interaction of JT distortions on nearest- and next-nearest-neighbor fullerene sites is of similar order of magnitude. These effects arise first of all due to the interaction of C₆₀ sites with the displacements of neighbor alkali atoms and are more pronounced in fcc fullerides than in the A15 compound. The results of this study support the picture of weakly hindered independent rotations of JT deformations at C₆₀ sites in cubic A₃C₆₀.
DOI: 10.24435/materialscloud:yg-e8
title: Jahn-Teller effect in the cubic fullerides A₃C₆₀

description: Compared to isolated C₆₀³⁻ ions, characterized by a three-dimensional equipotential trough at the bottom of the lowest adiabatic potential energy surface (APES), the Jahn-Teller (JT) effect in cubic fullerides is additionally influenced by the interaction of JT distortions at C₆₀ sites with vibrational modes of the lattice. This leads to modification of JT stabilization energy and to the warping of the trough at each fullerene site, as well as to the interaction of JT distortions at different sites. Here we investigate these effects in three fcc fullerides with A = K, Rb, Cs and in Cs₃C₆₀ with bcc (A15) structure. DFT calculations of orbital vibronic coupling constants at C₆₀ sites and of phonon spectra have been done for fully ordered lattices (1 C₆₀/u.c.). Based on them the elastic response function for local JT distortions has been evaluated and the lowest APES investigated. To this end an expression for the latter as a function of trough coordinates of all sites has been derived. The results show that the JT stabilization energy slightly increases compared to an isolated C₆₀³⁻ and a warping of the trough of a few meV occurs. The interaction of JT distortions on nearest- and next-nearest-neighbor fullerene sites is of similar order of magnitude. These effects arise first of all due to the interaction of C₆₀ sites with the displacements of neighbor alkali atoms and are more pronounced in fcc fullerides than in the A15 compound. The results of this study support the picture of weakly hindered independent rotations of JT deformations at C₆₀ sites in cubic A₃C₆₀.
DOI: 10.24435/materialscloud:94-aq
title: Properties of α-brass nanoparticles. 1. Neural network potential energy surface

description: **Data for Properties of α-Brass Nanoparticles. 1. Neural Network Potential Energy Surface**
Jan Weinreich, Anton Römer, Martín Leandro Paleico, and Jörg Behler

53 841 reference structures of alpha brass (less 40 % Zn) with following split
 - 4009 brass clusters
 - 8492 molten brass bulk structures
 - 8964 copper slabs, and 16 878 brass slabs
 - 5377 copper bulk structures
 - 10 121 brass bulk structures have been included. 

53 841 total energies and 8 903 340 force components. The ranges of values for the energies and force components to be fitted have a width of about 2 eV/atom and 15 eV/Å, respectively. However, some structures may have slightly higher Zn content as discussed in Fig 3 (https://arxiv.org/abs/2001.10906)

The archive contains an easily usable npz file as well as the original input.data file used to fit the potential energy surface. Additionally a Jupyter notebook describes in great detail how the data was converted to the npz format and how to read the data e.g. for subsequent use with python. In addition an example VASP calculation was added to provide detailed information about how the reference data was calculated with DFT.

DETAILS:
- DFT PB VASP-5.3 target accuracy of the total energy few meV/atom
- Convergence tests with respect to the number of k-points showed that in order to fulfill this criterion a k-point grid of 12 × 12 × 12 is needed for a conventional four-atom copper fcc unit cell with a lattice constant of about 3.63 Å along with a plane wave cutoff energy of 500 eV and projector augmented wave potentials.(61,63)
- Larger systems have been calculated using an adapted k-point grid corresponding to the same k-point density. The Γ-point centered k-point grids have been constructed employing the Monkhorst–Pack scheme. For surface calculations, 4–14 layer slabs with a total vacuum thickness of at least 8 Å have been used. 
- In the case of cluster calculations, which have also been treated in a periodic setup, the periodic images of the clusters have been separated by at least 8 Å in all three spatial directions. The convergence of very large clusters with diameters of d ≈ 22 Å, which have been used to include specific atomic environments in the data set, has been extensively tested and we found that using the Γ-point only is sufficient to reach the required convergence level.