cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2lrhd8
title: CCDC 2405860: Experimental Crystal Structure Determination

description: Related Article: Zhiyu Jin, Bin Song, Xiang Chen, Lei Shi, Feng Zhao, Pengxiang Gao, Chong Zhang, Bingcheng Hu|2025|J.Mater.Chem.A|13|15189|doi:10.1039/D5TA01668A
description: Related Article: Zhiyu King|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lrhhc
title: CCDC 2405863: Experimental Crystal Structure Determination

description: Related Article: Zhiyu Jin, Bin Song, Xiang Chen, Lei Shi, Feng Zhao, Pengxiang Gao, Chong Zhang, Bingcheng Hu|2025|J.Mater.Chem.A|13|15189|doi:10.1039/D5TA01668A
description: Related Article: Zhiyu King|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2mgxpq
title: CCDC 2427414: Experimental Crystal Structure Determination

description: Related Article: Yang zongyi|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2mgxqr
title: CCDC 2427415: Experimental Crystal Structure Determination

description: Related Article: Yang zongyi|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2mh049
title: CCDC 2427490: Experimental Crystal Structure Determination

description: Related Article: Jawon Jang|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2mh1dl
title: CCDC 2427529: Experimental Crystal Structure Determination

description: Related Article: xia hongda|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2mh8m1
title: CCDC 2427753: Experimental Crystal Structure Determination

description: Related Article: VIJAY M MATRE|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2mh9r6
title: CCDC 2427788: Experimental Crystal Structure Determination

description: Related Article: Zhao Meiyan|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2mhl3v
title: CCDC 2428047: Experimental Crystal Structure Determination

description: Related Article: Nguyen Hung Huy|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2mhl4w
title: CCDC 2428048: Experimental Crystal Structure Determination

description: Related Article: Dongjing Hong|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2mjnlf
title: CCDC 2429085: Experimental Crystal Structure Determination

description: Related Article: Jan Heller, Alexander Virovets, Matthias Wagner|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2mjq2z
title: CCDC 2429131: Experimental Crystal Structure Determination

description: Related Article: Sun Pengfei|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2mjqgc
title: CCDC 2429143: Experimental Crystal Structure Determination

description: Related Article: Wei Tao|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ndrb5
title: CCDC 2455117: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, L. Horsburgh, R.E. Mulvey, R. Garrioch|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ndrc6
title: CCDC 2455118: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, R.E. Mulvey, A.M. Drummond|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ndrf8
title: CCDC 2455120: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, R.E. Mulvey, F.J. Craig|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2ndrg9
title: CCDC 2455121: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, P.N. O'Shaughnessy, R.E. Mulvey, F.J. Craig|2025|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.9bqv3s
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Anhydrophryne ngongoniensis (Bishop & Passmore, 1993)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((18.2339 -32.5266,18.1411 -32.657,18.1007 -32.7021,18.0224 -32.6366,17.8923 -32.6419,17.754 -32.8255,17.7723 -32.9007,20.509 -32.9007,20.509 -28.5786,16.2782 -28.5786,16.4358 -28.7202,16.726 -29.1235,17.1957 -30.3752,17.6655 -31.1743,18.1322 -31.7679,18.2495 -32.2638,18.2339 -32.5266))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0030720-250525065834625/datasets/export for details.
DOI: 10.5281/zenodo.13785440
title: sunset: A database of synthetic atmospheric-escape transmission spectra for nearly every transiting exoplanet

description: This sunset version belongs to the A&A paper. The sunset database belonging to the arXiv pre-print can be found as version 1 of this Zenodo repository.

This repository contains the sunset database of atmospheric-escape transmission spectra for most currently known transiting exoplanets. This database is described in Linssen et al. (2025). The complete zipped (unzipped) database is ~5GB (~28GB). To prevent a huge download just to access a specific single planet model, we have uploaded sunset in a few different batches. The "zip_dictionary.txt" file lists each planet and which zip batch it is in. 

For each planet, there are three files:- The "info" file contains warnings that pertain to that planet specifically (for general warnings that apply to each planet, see Linssen et al. 2025). It also lists the used planetary parameters, and the transit depth, equivalent width, S/N prefactors and transmission spectroscopy metrics for a few spectral lines. Finally, it gives simple step-by-step instructions on how to reproduce the model results using sunbather.- The "spectrum_sparse" file contains the transmission spectrum. In principle, the spectrum runs from 911 to 11,000 angstroms in 1,000,000 bins (translating to R~400,000). However, in large portions of this wavelength grid, there are no spectral lines and the transit spectrum is simply equal to the continuum. To keep the file size to a minimum, we have removed those continuum regions from the spectrum, resulting in a "sparse" spectrum.- The "structure" file contains the radial atmospheric structure profiles of the density, velocity, temperature and mean molecular weight.

Additionally, this repository includes "included_lines_by_species.txt" and "included_lines_by_wavelength.txt", which list all the spectral lines that are present in the transmission spectra. Lines are labeled by the specific ion that they originate from, as well as the energy level. The energy level is expressed as a number, where 1 is the ground state, 2 is the first excited state, etc. Translating this energy level into the atomic configuration can be done by looking in the sunbather source code: in the /sunbather/src/sunbather/RT_tables/ folder, each ion has a file such as "Fe+_levels_processed.txt", which lists the energy levels and their atomic configurations.

Finally, there is a large tabular file called "sunset_overview.csv". This file includes the NASA Exoplanet Archive parameters of each exoplanet. Additionally, there are some columns that we added, with calculated variables such as the atmospheric mass-loss rate, the Parker wind temperature, and line depths, equivalent widths, S/N prefactors and TSM metrics for various spectral lines. See the file header for explanation of each column. The file can easily be read in Python using pandas.read_csv("sunset_overview.csv", comments="#")
DOI: 10.5281/zenodo.13785441
title: sunset: A database of synthetic atmospheric-escape transmission spectra for nearly every transiting exoplanet

description: This sunset version belongs to the arXiv paper. The transmission spectra are the same as the A&A paper, but some of the TSM metrics are different, as well as the instructions to recreate the models with sunbather (which use the legacy version of the code (v0.9), not the pip-installable version (v1.0.0)).

This repository contains the sunset database of atmospheric-escape transmission spectra for most currently known transiting exoplanets. This database is described in Linssen et al. (in review). The complete zipped (unzipped) database is ~5GB (~28GB). To prevent a huge download just to access a specific single planet model, we have uploaded sunset in a few different batches. The "zip_dictionary.txt" file lists each planet and which zip batch it is in. 

For each planet, there are three files:- The "info" file contains warnings that pertain to that planet specifically (for general warnings that apply to each planet, see Linssen et al. 2024b). It also lists the used planetary parameters, and the transit depth, equivalent width and line transmission spectroscopy metric for a few spectral lines. Finally, it gives simple step-by-step instructions on how to reproduce the model results using sunbather: www.github.com/dlinssen/sunbather.- The "spectrum_sparse" file contains the transmission spectrum. In principle, the spectrum runs from 911 to 11,000 angstroms in 1,000,000 bins (translating to R~400,000). However, in large portions of this wavelength grid, there are no spectral lines and the transit spectrum is simply equal to the continuum. To keep the file size to a minimum, we have removed those continuum regions from the spectrum, resulting in a "sparse" spectrum.- The "structure" file contains the radial atmospheric structure profiles of the density, velocity, temperature and mean molecular weight.

Additionally, this repository includes "included_lines_by_species.txt" and "included_lines_by_wavelength.txt", which list all the spectral lines that are present in the transmission spectra. Lines are labeled by the specific ion that they originate from, as well as the energy level. The energy level is expressed as a number, where 1 is the ground state, 2 is the first excited state, etc. Translating this energy level into the atomic configuration can be done by looking in the sunbather source code: in the /sunbather/src/RT_tables/ folder, each ion has a file such as "Fe+_levels_processed.txt", which lists the energy levels and their atomic configurations.

Finally, there is a large tabular file called "sunset_overview.csv". This file includes the NASA Exoplanet Archive parameters of each exoplanet. Additionally, there are some columns that we added, with calculated variables such as the atmospheric mass-loss rate, the Parker wind temperature, and line depths, equivalent widths, and TSM metrics for various spectral lines. See the file header for explanation of each column. The file can easily be read in Python using pandas.read_csv("sunset_overview.csv", comments="#")
DOI: 10.5281/zenodo.15303321
title: sunset: A database of synthetic atmospheric-escape transmission spectra for nearly every transiting exoplanet

description: This sunset version belongs to the A&A paper. The sunset database belonging to the arXiv pre-print can be found as version 1 of this Zenodo repository.

This repository contains the sunset database of atmospheric-escape transmission spectra for most currently known transiting exoplanets. This database is described in Linssen et al. (2025). The complete zipped (unzipped) database is ~5GB (~28GB). To prevent a huge download just to access a specific single planet model, we have uploaded sunset in a few different batches. The "zip_dictionary.txt" file lists each planet and which zip batch it is in. 

For each planet, there are three files:- The "info" file contains warnings that pertain to that planet specifically (for general warnings that apply to each planet, see Linssen et al. 2025). It also lists the used planetary parameters, and the transit depth, equivalent width, S/N prefactors and transmission spectroscopy metrics for a few spectral lines. Finally, it gives simple step-by-step instructions on how to reproduce the model results using sunbather.- The "spectrum_sparse" file contains the transmission spectrum. In principle, the spectrum runs from 911 to 11,000 angstroms in 1,000,000 bins (translating to R~400,000). However, in large portions of this wavelength grid, there are no spectral lines and the transit spectrum is simply equal to the continuum. To keep the file size to a minimum, we have removed those continuum regions from the spectrum, resulting in a "sparse" spectrum.- The "structure" file contains the radial atmospheric structure profiles of the density, velocity, temperature and mean molecular weight.

Additionally, this repository includes "included_lines_by_species.txt" and "included_lines_by_wavelength.txt", which list all the spectral lines that are present in the transmission spectra. Lines are labeled by the specific ion that they originate from, as well as the energy level. The energy level is expressed as a number, where 1 is the ground state, 2 is the first excited state, etc. Translating this energy level into the atomic configuration can be done by looking in the sunbather source code: in the /sunbather/src/sunbather/RT_tables/ folder, each ion has a file such as "Fe+_levels_processed.txt", which lists the energy levels and their atomic configurations.

Finally, there is a large tabular file called "sunset_overview.csv". This file includes the NASA Exoplanet Archive parameters of each exoplanet. Additionally, there are some columns that we added, with calculated variables such as the atmospheric mass-loss rate, the Parker wind temperature, and line depths, equivalent widths, S/N prefactors and TSM metrics for various spectral lines. See the file header for explanation of each column. The file can easily be read in Python using pandas.read_csv("sunset_overview.csv", comments="#")
DOI: 10.15468/dl.hwzfvx
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Anhydrophryne ngongoniensis (Bishop & Passmore, 1993)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((15.6372 -28.0032,16.2782 -28.5786,20.509 -28.5786,20.509 -24.0715,15.4933 -24.0715,15.4945 -24.1257,16.0509 -25.6631,15.6372 -28.0032))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0030721-250525065834625/datasets/export for details.
DOI: 10.15468/dl.9qfhfu
title: Occurrence Download

description: A dataset containing 3 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Philippines",
 "TaxonKey is Crocidura panayensis Hutterer, 2007"
 ]
}

 The dataset includes 3 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0030722-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fkhfve
title: Occurrence Download

description: A dataset containing 3 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Philippines",
 "TaxonKey is Crocidura panayensis Hutterer, 2007"
 ]
}

 The dataset includes 3 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0030723-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.r58mmb
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Anhydrophryne ngongoniensis (Bishop & Passmore, 1993)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((15.4784 -23.4046,15.4933 -24.0715,20.509 -24.0715,20.509 -24.0455,20.0952 -23.5072,19.9968 -23.017,19.7843 -22.5405,19.1988 -21.8785,18.5972 -21.5447,17.8859 -21.3993,17.1626 -21.4805,16.5332 -21.7596,16.1257 -22.0882,15.8234 -22.4662,15.606 -22.8993,15.4784 -23.4046))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0030724-250525065834625/datasets/export for details.
DOI: 10.5281/zenodo.15604105
title: VASP data for Control of Copper Morphology on TaN through Surface Point Defects

description: INCAR, KPOINTS, CONTCAR, and OUTCAR files from VASP calculations for the publication “Control of Copper Morphology on TaN through Surface Point Defects”.

INCAR files for relaxation, NEB and MD simulations are named “relax.INCAR”, "neb.INCAR", and “md.INCAR” respectively.

CONTCAR and OUTCAR files are archived using tar due to the limit of 100 files on Zenodo, and compressed using gzip to reduce their size.

The surfaces (1.surface.tar.gz) are labelled according to the vacancy type (e.g. TaN-X for X type vacancy) and the number and configuration of vacancies (e.g. two-apart for two vacancies placed far apart). The NEB calculations are labelled according to the vacancy configurations at the start and end of the path (e.g. YtoX for diffusion from an Y to an X vacancy).

The atom adsorptions (2.atom.tar.gz) are labelled according to the vacancy type and the adsorption site and location of the adatom (e.g. A0 for the A site in down left of the cell).

The four atom clusters (3.tetramer.tar.gz) are labelled according to the vacancy type and the adsorption confiugration (e.g. Cu-line for the line confiugration).

The 29-atom clusters (4.cluster.tar.gz) are labelled according to the vacancy type and the number of vacancies in the cell. 0K relaxations are labelled 0.opt, aiMD simulations at 600K are labelled 1.md-600K, and relaxation after aiMD are labelled 1.md-opt.