cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.3535/f0m-mxf-lmt
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.3535/vbl-03l-pkm
title: Lepidoptera Linnaeus, 1758

description: Digital Specimen for the physical specimen hosted at Naturalis Biodiversity Center.
DOI: 10.15468/dl.3tmv7a
title: Occurrence Download

description: A dataset containing 17530 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "TaxonKey is Crepis pulchra"
 ]
}

 The dataset includes 17530 records from 596 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009384-250827131500795/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ahpgka
title: Occurrence Download

description: A dataset containing 21 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-71.92095 -33.60429,-70.74713 -33.60429,-70.74713 -32.70262,-71.92095 -32.70262,-71.92095 -33.60429))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Chrysanthemum coronarium L."
 ]
}

 The dataset includes 21 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104119-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.897tyg
title: Occurrence Download

description: A dataset containing 1137907 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is one of (Waarnemingen.be - Non-native plant occurrences in Flanders and the Brussels Capital Region, Belgium)"
 ]
}

 The dataset includes 1137907 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0103936-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ajagug
title: Occurrence Download

description: A dataset containing 0 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)"
 ]
 }
 }
 ]
 },
 "SpeciesKey is Mughiphantes handschini (Schenkel, 1919)",
 "Year is greater than or equal to 2004",
 "Year is less than or equal to 2023"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104120-240626123714530/datasets/export for details.
DOI: 10.15468/dl.6hxpts
title: Occurrence Download

description: A dataset containing 16 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)"
 ]
 }
 }
 ]
 },
 "SpeciesKey is Schendyla carniolensis Verhoeff, 1902",
 "Year is greater than or equal to 2004",
 "Year is less than or equal to 2023"
 ]
}

 The dataset includes 16 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104122-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.4n7wuk
title: Occurrence Download

description: A dataset containing 3190 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Eulaema cingulata (Fabricius, 1804)"
 ]
}

 The dataset includes 3190 records from 54 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104121-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.stnmw5
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Pseudocalotes flavigula (Smith, 1924))",
 "OccurrenceStatus is Present",
 "Year is greater than or equal to 2000",
 "BasisOfRecord is one of (Human Observation, Observation, Machine Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 {
 "or" : [
 "CoordinateUncertaintyInMeters is less than 100",
 "CoordinateUncertaintyInMeters is null"
 ]
 }
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104123-240626123714530/datasets/export for details.
DOI: 10.15468/dl.gt689r
title: Occurrence Download

description: A dataset containing 6 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is South America",
 "Country is Ecuador",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Nephelium lappaceum L."
 ]
}

 The dataset includes 6 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104125-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.3pc3az
title: Occurrence Download

description: A dataset containing 414 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)"
 ]
 }
 }
 ]
 },
 "SpeciesKey is Tenebrio opacus Duftschmid, 1812",
 "Year is greater than or equal to 2004",
 "Year is less than or equal to 2023"
 ]
}

 The dataset includes 414 records from 45 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104124-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fx3z4r
title: Occurrence Download

description: A dataset containing 1169 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Urena lobata L.",
 "Country is Brazil",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 {
 "or" : [
 "CoordinateUncertaintyInMeters is less than 10000",
 "CoordinateUncertaintyInMeters is null"
 ]
 }
 ]
}

 The dataset includes 1169 records from 106 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104126-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.mesch2
title: Occurrence Download

description: A dataset containing 0 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)"
 ]
 }
 }
 ]
 },
 "SpeciesKey is Mughiphantes varians (Kulczyński, 1882)",
 "Year is greater than or equal to 2004",
 "Year is less than or equal to 2023"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104127-240626123714530/datasets/export for details.
DOI: 10.15468/dl.3hnanw
title: Occurrence Download

description: A dataset containing 0 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)"
 ]
 }
 }
 ]
 },
 "SpeciesKey is Schendyla walachica Verhoeff, 1900",
 "Year is greater than or equal to 2004",
 "Year is less than or equal to 2023"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104128-240626123714530/datasets/export for details.
DOI: 10.15468/dl.5yab6a
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Pseudocalotes rhaegal Grismer, Quah, Wood, Anuar, Muin, Davis, Murdoch, Grismer, Cota & Cobos, 2016)",
 "OccurrenceStatus is Present",
 "Year is greater than or equal to 2000",
 "BasisOfRecord is one of (Human Observation, Observation, Machine Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 {
 "or" : [
 "CoordinateUncertaintyInMeters is less than 100",
 "CoordinateUncertaintyInMeters is null"
 ]
 }
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104129-240626123714530/datasets/export for details.
DOI: 10.15468/dl.p8j4f5
title: Occurrence Download

description: A dataset containing 130 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Urochloa arrecta (Hack.) Morrone & Zuloaga",
 "Country is Brazil",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 {
 "or" : [
 "CoordinateUncertaintyInMeters is less than 10000",
 "CoordinateUncertaintyInMeters is null"
 ]
 }
 ]
}

 The dataset includes 130 records from 38 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104131-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.2v2shf
title: Occurrence Download

description: A dataset containing 2847 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)"
 ]
 }
 }
 ]
 },
 "SpeciesKey is Tenebrio molitor Linnaeus, 1758",
 "Year is greater than or equal to 2004",
 "Year is less than or equal to 2023"
 ]
}

 The dataset includes 2847 records from 162 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104130-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.msd2sj
title: Occurrence Download

description: A dataset containing 3 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)"
 ]
 }
 }
 ]
 },
 "SpeciesKey is Mughiphantes jugorum (Denis, 1954)",
 "Year is greater than or equal to 2004",
 "Year is less than or equal to 2023"
 ]
}

 The dataset includes 3 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104132-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.dqpsnh
title: Occurrence Download

description: A dataset containing 0 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)"
 ]
 }
 }
 ]
 },
 "SpeciesKey is Nannophilus ariadnae Attems, 1902",
 "Year is greater than or equal to 2004",
 "Year is less than or equal to 2023"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104133-240626123714530/datasets/export for details.
DOI: 10.15468/dl.nppvmr
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Cnemaspis paripari Grismer & Onn, 2009)",
 "OccurrenceStatus is Present",
 "Year is greater than or equal to 2000",
 "BasisOfRecord is one of (Human Observation, Observation, Machine Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 {
 "or" : [
 "CoordinateUncertaintyInMeters is less than 100",
 "CoordinateUncertaintyInMeters is null"
 ]
 }
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0104134-240626123714530/datasets/export for details.
DOI: 10.15454/jmkp9s/cfjsc0
title: images.tiff

description: :unav
DOI: 10.15454/jmkp9s/vmb3aj
title: gt.xml

description: :unav
DOI: 10.15454/jmkp9s/bojc5i
title: images.tiff

description: :unav
DOI: 10.15454/jmkp9s/dovshn
title: false.png

description: :unav
DOI: 10.15454/jmkp9s/g3gz9o
title: false.png

description: :unav
DOI: 10.15454/jmkp9s/kqqi9o
title: gt.xml

description: :unav
DOI: 10.15454/jmkp9s/wnuptz
title: false.png

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DOI: 10.15454/jmkp9s/4viw7q
title: false.png

description: :unav
DOI: 10.15454/jmkp9s/buzbft
title: images.tiff

description: :unav
DOI: 10.15454/jmkp9s/dw1u1r
title: images.tiff

description: :unav
DOI: 10.15454/jmkp9s/hl8ghm
title: gt.xml

description: :unav
DOI: 10.15454/jmkp9s/lzykb7
title: false.png

description: :unav
DOI: 10.15454/jmkp9s/nefpix
title: images.tiff

description: :unav
DOI: 10.15454/jmkp9s/dkquss
title: images.tiff

description: :unav
DOI: 10.15454/jmkp9s/gbafym
title: images.tiff

description: :unav
DOI: 10.15454/jmkp9s/igqwdm
title: false.png

description: :unav
DOI: 10.15454/jmkp9s/uqinhm
title: images.tiff

description: :unav
DOI: 10.15454/jmkp9s/8gqgxm
title: false.png

description: :unav
DOI: 10.15454/jmkp9s/c6wiho
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description: :unav
DOI: 10.15454/jmkp9s/ffq3gd
title: gt.xml

description: :unav
DOI: 10.15454/jmkp9s/hfs5uh
title: gt.png

description: :unav
DOI: 10.15454/jmkp9s/qfud4v
title: index.png

description: :unav
DOI: 10.15454/jmkp9s/rs2pon
title: gt.xml

description: :unav
DOI: 10.15454/jmkp9s/2u4cai
title: gt.xml

description: :unav
DOI: 10.15454/jmkp9s/dibnco
title: index.png

description: :unav
DOI: 10.15454/jmkp9s/pabarc
title: index.png

description: :unav
DOI: 10.15454/jmkp9s/wdkhhq
title: gt.png

description: :unav
DOI: 10.15454/jmkp9s/hvcmem
title: images.tiff

description: :unav
DOI: 10.15454/jmkp9s/khtivz
title: index.png

description: :unav
DOI: 10.15454/jmkp9s/loqapu
title: images.tiff

description: :unav
DOI: 10.15454/jmkp9s/xehqjt
title: false.png

description: :unav
DOI: 10.15454/jmkp9s/y8q8fw
title: images.tiff

description: :unav
DOI: 10.15454/jmkp9s/d7hw2y
title: images.tiff

description: :unav
DOI: 10.15454/jmkp9s/fr7zzw
title: gt.xml

description: :unav
DOI: 10.15454/jmkp9s/ortskv
title: false.png

description: :unav
DOI: 10.15454/jmkp9s/rbigwb
title: gt.png

description: :unav
DOI: 10.15454/jmkp9s/zgrnbt
title: gt.png

description: :unav
DOI: 10.15454/jmkp9s/1nkhb8
title: gt.png

description: :unav
DOI: 10.15454/jmkp9s/qtmshi
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description: :unav
DOI: 10.15454/jmkp9s/snjile
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description: :unav
DOI: 10.5281/zenodo.13362262
title: Robust and efficient reranking in crystal structure prediction: a data driven method for real-life molecules

description: The content of this repository accompanies the publication "Robust and efficient reranking in crystal structure prediction: a data driven method for real-life molecules"  and contains the complete dataset produced for the fentanyl CSP. 

Three types of datasets are present : Generation, ML-Reranker and GRACE. Generation refers to all the molecular crystal structures that GRACE has generated using the tailor made force field. It's the starting pool of the reranking exercise, and it contains all the structures that will be selected by the reranking processes.ML-Reranker refers to the data generated by the algorithm proposed in our manuscript. The configurations and energies are obtained by selecting from structures from the generation pool and relaxing their coordinates.GRACE dataset contains the configurations which a user obtains at the end of a standard GRACE reranking procedure. Since GRACE follows differet convergence and minimization critera, the structures obtained in this dataset can differ (non-substantially) from the equivalents found in the ML-Reranker. 

*.data : contains the indices, energy of the crystal structure (kcal/mol) and, in case of the ml-reranker dataset, the indices mapping the obtained landscape to their generating pool.

*.xyz : contains ASE formatted, extended-xyz list of structures corresponding to each exercise.

Authors:

Andrea Anelli, Hanno Dietrich, Philipp Ectors, Frank Stowasser, Tristan Bereau, Marcus Neumann, Joost van den Ende
DOI: 10.5281/zenodo.13362263
title: Robust and efficient reranking in crystal structure prediction: a data driven method for real-life molecules

description: The content of this repository accompanies the publication "Robust and efficient reranking in crystal structure prediction: a data driven method for real-life molecules"  and contains the complete dataset produced for the fentanyl CSP. 

Three types of datasets are present : Generation, ML-Reranker and GRACE. Generation refers to all the molecular crystal structures that GRACE has generated using the tailor made force field. It's the starting pool of the reranking exercise, and it contains all the structures that will be selected by the reranking processes.ML-Reranker refers to the data generated by the algorithm proposed in our manuscript. The configurations and energies are obtained by selecting from structures from the generation pool and relaxing their coordinates.GRACE dataset contains the configurations which a user obtains at the end of a standard GRACE reranking procedure. Since GRACE follows differet convergence and minimization critera, the structures obtained in this dataset can differ (non-substantially) from the equivalents found in the ML-Reranker. 

*.data : contains the indices, energy of the crystal structure (kcal/mol) and, in case of the ml-reranker dataset, the indices mapping the obtained landscape to their generating pool.

*.xyz : contains ASE formatted, extended-xyz list of structures corresponding to each exercise.

Authors:

Andrea Anelli, Hanno Dietrich, Philipp Ectors, Frank Stowasser, Tristan Bereau, Marcus Neumann, Joost van den Ende
DOI: 10.15454/jmkp9s/clvgh3
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DOI: 10.15454/jmkp9s/hqbdfo
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DOI: 10.15454/jmkp9s/nvibhc
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DOI: 10.15454/jmkp9s/tbxkv2
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DOI: 10.15454/jmkp9s/xng5kb
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DOI: 10.15454/jmkp9s/fck825
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DOI: 10.15454/jmkp9s/ls52zf
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DOI: 10.15454/jmkp9s/rnkooi
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DOI: 10.15454/jmkp9s/vshd72
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DOI: 10.15454/jmkp9s/4eszqj
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DOI: 10.15454/jmkp9s/c7okav
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DOI: 10.15454/jmkp9s/jm0zv7
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DOI: 10.15454/jmkp9s/pdglqu
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DOI: 10.15454/jmkp9s/rxrst1
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DOI: 10.15454/jmkp9s/wdkzki
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DOI: 10.15454/jmkp9s/cmzgts
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DOI: 10.15454/jmkp9s/erswfy
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DOI: 10.15454/jmkp9s/gypjsd
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DOI: 10.15454/jmkp9s/unjigr
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DOI: 10.15454/jmkp9s/wrenxp
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DOI: 10.15454/jmkp9s/1embax
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DOI: 10.15454/jmkp9s/bnksg5
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DOI: 10.15454/jmkp9s/e5poi1
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DOI: 10.15454/jmkp9s/mejsud
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DOI: 10.15454/jmkp9s/qvwjjf
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DOI: 10.15454/jmkp9s/awvkpr
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DOI: 10.15454/jmkp9s/c1xzzk
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DOI: 10.15454/jmkp9s/cjasi7
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DOI: 10.15454/jmkp9s/fun3wl
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DOI: 10.15454/jmkp9s/lb6j7m
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DOI: 10.15454/jmkp9s/7b2tqr
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DOI: 10.15454/jmkp9s/biqz68
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DOI: 10.15454/jmkp9s/e6psqt
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DOI: 10.15454/jmkp9s/nudad2
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DOI: 10.15454/jmkp9s/s15jki
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DOI: 10.15454/jmkp9s/qj9oaj
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DOI: 10.15454/jmkp9s/rxvugp
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DOI: 10.15454/jmkp9s/x1hu6j
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DOI: 10.15454/jmkp9s/xeytd3
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DOI: 10.15454/jmkp9s/1b99l4
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DOI: 10.15454/jmkp9s/brupoi
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DOI: 10.15454/jmkp9s/c1nket
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DOI: 10.15454/jmkp9s/hsahlp
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DOI: 10.15454/jmkp9s/fgx7hj
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DOI: 10.15454/jmkp9s/hwx67y
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DOI: 10.15454/jmkp9s/nqelc7
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DOI: 10.15454/jmkp9s/zoxocz
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DOI: 10.15454/jmkp9s/i1h5hc
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DOI: 10.15454/jmkp9s/jorfks
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