cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.15558790
title: Data and code for "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations"

description: This record contains data, scripts, and models associated with the publication  "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations".

Databases

The *.db files are databases with the results from density functional theory (DFT) calculations. These are sqlite databases in ase format, see here for more information. The demo-database-access.py script illustrates the most basic access.

Models

The neuroevolution potential (NEP) models described in the publication can be found in the nep-*.txt files. They can be used in conjunction with the GPUMD package. The calorine package provides a Python interface to GPUMD.

Primitive structures

Several primitive structures in extended xyz format can be found in the *.xyz files. These structures have been relaxed using the NEP models included here. The demo-for-using-structures-and-models.py script illustrates how to access the structures and models.

Tools for analyzing tilt angles

standardize-cell-orientation.pyConverts each frame in movie.xyz to the standardized cell setting and writes the resulting trajectory to movie-standardized.xyz. This is useful when working with triclinic cells.

analyze-tilt-angles-for-orthorhombic-cells.pyAnalyzes the distribution of tilt angles for each frame in a trajectory. The analysis assumes that the B-B bonds are oriented along the Cartesian coordinate system either without further rotation or after a "simple" rotation of the entire cell.

angle-analysis.ovitoOvito script that approximately implements the procedure used in analyze-tilt-angles-for-orthorhombic-cells.py.
DOI: 10.5281/zenodo.7889313
title: Data and code for "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations"

description: This record contains data, scripts, and models associated with the publication  "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations".

Databases

The *.db files are databases with the results from density functional theory (DFT) calculations. These are sqlite databases in ase format, see here for more information. The demo-database-access.py script illustrates the most basic access.

Models

The neuroevolution potential (NEP) models described in the publication can be found in the nep-*.txt files. They can be used in conjunction with the GPUMD package. The calorine package provides a Python interface to GPUMD.

Primitive structures

Several primitive structures in extended xyz format can be found in the *.xyz files. These structures have been relaxed using the NEP models included here. The demo-for-using-structures-and-models.py script illustrates how to access the structures and models.

Tools for analyzing tilt angles

standardize-cell-orientation.pyConverts each frame in movie.xyz to the standardized cell setting and writes the resulting trajectory to movie-standardized.xyz. This is useful when working with triclinic cells.

analyze-tilt-angles-for-orthorhombic-cells.pyAnalyzes the distribution of tilt angles for each frame in a trajectory. The analysis assumes that the B-B bonds are oriented along the Cartesian coordinate system either without further rotation or after a "simple" rotation of the entire cell.

angle-analysis.ovitoOvito script that approximately implements the procedure used in analyze-tilt-angles-for-orthorhombic-cells.py.
DOI: 10.48544/da004d07-0add-4b96-a925-696db675d26c
title: Shifting behaviour for circularity: positive tipping points in the transition to a circular future
DOI: 10.34740/kaggle/dsv/14782463
title: SeedlingStemRow
DOI: 10.5281/zenodo.18540843
title: An Algorithm for the Automatic Creation of Spatially Meaningful Teleportation Points between POIs in 3D Virtual Environments [Supplemental Material]

description: Unity project and evaluation data as reported in the paper "An Algorithm for the Automatic Creation of Spatially Meaningful Teleportation Points between POIs in 3D Virtual Environments"
DOI: 10.5281/zenodo.18540844
title: An Algorithm for the Automatic Creation of Spatially Meaningful Teleportation Points between POIs in 3D Virtual Environments [Supplemental Material]

description: Unity project and evaluation data as reported in the paper "An Algorithm for the Automatic Creation of Spatially Meaningful Teleportation Points between POIs in 3D Virtual Environments"
DOI: 10.3929/ethz-c-000792109
title: Survey Data from Nigeria's Labor-intensive Tomato Sector

description: In this dataset, we present survey data from 555 seasonal workers hired across farms in Nigeria's tomato sector, along with information on their socio-economic characteristics, recruitment type (e.g., recruited directly or through a labor intermediary), farm employers, job quality, and their intention to quit. The survey was conducted in Oyo State, Nigeria, between July and August 2023.
DOI: 10.15468/dl.qq3v2g
title: Occurrence Download

description: A dataset containing 11781532 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Turdus merula",
 "Continent is Europe",
 "HasCoordinate is true"
 ]
}

 The dataset includes 11781532 records from 6867 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002319-260208012135463/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2t2pmm
title: Occurrence Download

description: A dataset containing 124 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Manilkara rufula (Miq.) H.J.Lam"
 ]
}

 The dataset includes 124 records from 24 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0063646-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.c4wx5d
title: Occurrence Download

description: A dataset containing 12102 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Elevation 0.0-9999.0m",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Gnetopsida"
 ]
}

 The dataset includes 12102 records from 219 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0282307-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7twnkw
title: Occurrence Download

description: A dataset containing 6587979 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Accipiter nisus (Linnaeus, 1758), Milvus migrans (Boddaert, 1783), Branta ruficollis (Pallas, 1769), Tadorna tadorna (Linnaeus, 1758), Charadrius hiaticula Linnaeus, 1758, Larus argentatus Pontoppidan, 1763, Actitis hypoleucos (Linnaeus, 1758), Phalaropus lobatus (Linnaeus, 1758), Columba trocaz Heineken, 1829, Falco subbuteo Linnaeus, 1758, Gavia arctica (Linnaeus, 1758), Chersophilus duponti (Vieillot, 1824), Nucifraga caryocatactes (Linnaeus, 1758), Emberiza schoeniclus (Linnaeus, 1758), Serinus canaria (Linnaeus, 1758), Motacilla alba Linnaeus, 1758, Oenanthe deserti (Temminck, 1825), Passer hispaniolensis (Temminck, 1820), Sturnus unicolor Temminck, 1820, Phylloscopus borealis (J.H.Blasius, 1858), Sylvia sarda Temminck, 1820, Ixobrychus minutus (Linnaeus, 1766), Tachybaptus ruficollis (Pallas, 1764), Bubo bubo (Linnaeus, 1758))",
 "Continent is one of (Europe)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 6587979 records from 112 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0297227-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8hfjua
title: Occurrence Download

description: A dataset containing 77 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is China",
 "TaxonKey is Aquila heliaca Savigny, 1809"
 ]
}

 The dataset includes 77 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0275344-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.5pdtdt
title: Occurrence Download

description: A dataset containing 348269 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Reef Life Survey: Global reef fish dataset"
 ]
}

 The dataset includes 348269 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006146-180412121330197/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.g4vg2d
title: Occurrence Download

description: A dataset containing 11673 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Mozambique",
 "DatasetKey is Royal Botanic Gardens, Kew - Herbarium Specimens"
 ]
}

 The dataset includes 11673 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0051352-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.11282747
title: Understanding the Buoy Effect of Surface-Enriched Pt Complexes in Ionic Liquids: A Combined ARXPS and Pendant Drop Study**, DOI: 10.1002/cphc.202300612

description: Recently, we demonstrated that Pt catalyst complexes dissolved in the ionic liquid (IL) [C4C1Im][PF6] can be deliberately enriched at the IL surface by introducing perfluorinated substituents, which act like buoys dragging the metal complex towards the surface. Herein, we extend our previous angle-resolved X-ray photoelectron spectroscopy (ARXPS) studies at complex concentrations between 30 and 5 %mol down to 1 %mol and present complementary surface tension pendant drop (PD) measurements under ultraclean vacuum conditions. This combination allows for connecting the microscopic information on the IL/gas interface derived from ARXPS with the macroscopic property surface tension. The surface enrichment of the Pt complexes is found to be most pronounced at 1 %mol. It also displays a strong temperature dependence, which was not observed for 5 %mol and above, where the surface is already saturated with the complex. The surface enrichment deduced from ARXPS is also reflected by the pronounced decrease in surface tension with increasing concentration of the catalyst. We furthermore observe by ARXPS and PD a much stronger surface affinity of the buoy-complex as compared to the free ligands in solution. Our results are highly interesting for an optimum design of IL-based catalyst systems with large contact areas to the surrounding reactant/product phase, such as in supported IL phase (SILP) catalysis.
DOI: 10.5281/zenodo.11282748
title: Understanding the Buoy Effect of Surface-Enriched Pt Complexes in Ionic Liquids: A Combined ARXPS and Pendant Drop Study**, DOI: 10.1002/cphc.202300612

description: Recently, we demonstrated that Pt catalyst complexes dissolved in the ionic liquid (IL) [C4C1Im][PF6] can be deliberately enriched at the IL surface by introducing perfluorinated substituents, which act like buoys dragging the metal complex towards the surface. Herein, we extend our previous angle-resolved X-ray photoelectron spectroscopy (ARXPS) studies at complex concentrations between 30 and 5 %mol down to 1 %mol and present complementary surface tension pendant drop (PD) measurements under ultraclean vacuum conditions. This combination allows for connecting the microscopic information on the IL/gas interface derived from ARXPS with the macroscopic property surface tension. The surface enrichment of the Pt complexes is found to be most pronounced at 1 %mol. It also displays a strong temperature dependence, which was not observed for 5 %mol and above, where the surface is already saturated with the complex. The surface enrichment deduced from ARXPS is also reflected by the pronounced decrease in surface tension with increasing concentration of the catalyst. We furthermore observe by ARXPS and PD a much stronger surface affinity of the buoy-complex as compared to the free ligands in solution. Our results are highly interesting for an optimum design of IL-based catalyst systems with large contact areas to the surrounding reactant/product phase, such as in supported IL phase (SILP) catalysis.
DOI: 10.15468/dl.g4djfh
title: Occurrence Download

description: A dataset containing 18261 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((107.3646 15.59481,108.46291 15.63712,108.45916 16.23264,108.32489 16.23654,107.35239 16.24045,107.3646 15.59481))",
 "HasGeospatialIssue is false",
 "Year 2000-2021"
 ]
}

 The dataset includes 18261 records from 60 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0254915-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.65jynb
title: Occurrence Download

description: A dataset containing 21566 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON ((4.575 52.025,4.625 52.025,4.625 52.075,4.575 52.075,4.575 52.025))",
 "DatasetKey is Observation.org, Nature data from around the World",
 "TaxonKey is Animalia"
 ]
}

 The dataset includes 21566 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0305073-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.h95ghw
title: Occurrence Download

description: A dataset containing 79 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Anacamptis boryi (Rchb.f.) R.M.Bateman, Pridgeon & M.W.Chase"
 ]
}

 The dataset includes 79 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0238336-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xccwuj
title: Occurrence Download

description: A dataset containing 65 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "TaxonKey is Drosera androsacea Diels",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 65 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006146-180508205500799/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.uz4fkg
title: Occurrence Download

description: A dataset containing 113 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is China",
 "TaxonKey is Messerschmidia sibirica (L.) L."
 ]
}

 The dataset includes 113 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0051353-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.yjj9bd
title: Occurrence Download

description: A dataset containing 25 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Acropora exquisita Nemenzo, 1971"
 ]
}

 The dataset includes 25 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0134908-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ss6sqt
title: Occurrence Download

description: A dataset containing 1297 species occurrences available in GBIF matching the query:
{
 "and" : [
 "OccurrenceStatus is Present",
 "TaxonKey is Pinus armandii Franch."
 ]
}

 The dataset includes 1297 records from 71 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0312562-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8jafqj
title: Occurrence Download

description: A dataset containing 1999 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Fungi",
 "DecimalLatitude is greater than 62.0233623164269",
 "DecimalLatitude is less than 64.3421940598795",
 "DecimalLongitude is greater than -153.47921021259",
 "DecimalLongitude is less than -150.525726026781"
 ]
}

 The dataset includes 1999 records from 18 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006146-180824113759888/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.y96ghy
title: Occurrence Download

description: A dataset containing 7 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Scolytus mundus Wood, 1968"
 ]
}

 The dataset includes 7 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0012392-210819072339941/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.atev78
title: Occurrence Download

description: A dataset containing 3158 species occurrences available in GBIF matching the query:
{
 "or" : [
 "TaxonKey is Swietenia tessmannii Harms",
 "TaxonKey is Swietenia tesomannii Harms",
 "TaxonKey is Swietenia candollei Pittier",
 "TaxonKey is Swietenia krukovii Gleason",
 "TaxonKey is Swietenia belizensis Lundell",
 "TaxonKey is Swietenia macrophylla G.King"
 ]
}

 The dataset includes 3158 records from 205 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0301733-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.arj676
title: Occurrence Download

description: A dataset containing 22929 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Passiflora foetida L."
 ]
}

 The dataset includes 22929 records from 438 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0005674-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.hlac9u
title: Occurrence Download

description: A dataset containing 1699 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is The reptiles, amphibians and fishes collection (ZA) in the Comparative Anatomy Collection of the Muséum national d'Histoire naturelle (MNHN - Paris)"
 ]
}

 The dataset includes 1699 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006146-181003121212138/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.z59gme
title: Occurrence Download

description: A dataset listing the 10487 species recorded in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-1.52879798 37.84406662,0.69069499 37.84406662,0.69069499 40.78865433,-1.52879798 40.78865433,-1.52879798 37.84406662))",
 "TaxonKey is Tracheophyta"
 ]
}

 The dataset's 10487 records were derived from 131 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0219298-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.brq9gz
title: Occurrence Download

description: A dataset containing 32 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Haliotis rugosa Lamarck, 1822)",
 "HasCoordinate is true"
 ]
}

 The dataset includes 32 records from 13 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0051354-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.hjfqwb
title: Occurrence Download

description: A dataset containing 180720 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Astacidae, Cambaridae, Parastacidae)",
 "HasCoordinate is true"
 ]
}

 The dataset includes 180720 records from 456 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0254912-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.35097/3jv5hpuxsmx33zu0
title: OligoHydrogelArray (OHA) for Parallelized Solid‐Phase Extraction of Oligonucleotides

description: This dataset contains IR, Raman, and LC/MS characterization as well as fluorescence and water contact angle measurements. The measurements provide detailed prove on the existence of the said functional groups and molecules as well as the characterization of the obtained hydrogels and the effectiveness of covalently binding oligonucleotides to the gels. The fluorescence images confirm the binding and subsequent hybridization of the fluorophore marked oligonucleotide strands.
DOI: 10.15468/dl.6gmuaf
title: Occurrence Download

description: A dataset containing 41042 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Phasmida)",
 "BasisOfRecord is one of (Human Observation, Observation, Occurrence evidence, Material citation, Living Specimen)",
 "CoordinateUncertaintyInMeters is less than or equal to 10000",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 41042 records from 333 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008367-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.g7fpa9
title: Occurrence Download

description: A dataset containing 13 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Peru",
 "TaxonKey is Pagamea thyrsiflora Spruce ex Benth."
 ]
}

 The dataset includes 13 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0141903-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.eu7g39
title: Occurrence Download

description: A dataset containing 18275 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Specimen, Human Observation)",
 "Country is Mexico",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Thamnophilidae"
 ]
}

 The dataset includes 18275 records from 50 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0146561-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.zwxx3v
title: Occurrence Download

description: A dataset containing 3578 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Brahea Mart."
 ]
}

 The dataset includes 3578 records from 129 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0241306-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.