cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728164
title: Materials Data on HgAu3 by Materials Project

description: Au3Hg is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded to eight Au+0.33- and four equivalent Hg1+ atoms to form distorted AuHg4Au8 cuboctahedra that share corners with four equivalent HgAu12 cuboctahedra, corners with fourteen AuHg4Au8 cuboctahedra, edges with six equivalent HgAu12 cuboctahedra, edges with twelve AuHg4Au8 cuboctahedra, faces with four equivalent HgAu12 cuboctahedra, and faces with sixteen AuHg4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.98–3.04 Å. There are two shorter (3.00 Å) and two longer (3.01 Å) Au–Hg bond lengths. In the second Au+0.33- site, Au+0.33- is bonded to eight equivalent Au+0.33- and four equivalent Hg1+ atoms to form distorted AuHg4Au8 cuboctahedra that share corners with four equivalent HgAu12 cuboctahedra, corners with fourteen AuHg4Au8 cuboctahedra, edges with six equivalent HgAu12 cuboctahedra, edges with twelve equivalent AuHg4Au8 cuboctahedra, faces with four equivalent HgAu12 cuboctahedra, and faces with sixteen AuHg4Au8 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.01 Å) Au–Hg bond lengths. In the third Au+0.33- site, Au+0.33- is bonded to eight equivalent Au+0.33- and four equivalent Hg1+ atoms to form distorted AuHg4Au8 cuboctahedra that share corners with four equivalent HgAu12 cuboctahedra, corners with fourteen AuHg4Au8 cuboctahedra, edges with six equivalent HgAu12 cuboctahedra, edges with twelve equivalent AuHg4Au8 cuboctahedra, faces with four equivalent HgAu12 cuboctahedra, and faces with sixteen AuHg4Au8 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.01 Å) Au–Hg bond lengths. Hg1+ is bonded to twelve Au+0.33- atoms to form HgAu12 cuboctahedra that share corners with six equivalent HgAu12 cuboctahedra, corners with twelve AuHg4Au8 cuboctahedra, edges with eighteen AuHg4Au8 cuboctahedra, faces with eight equivalent HgAu12 cuboctahedra, and faces with twelve AuHg4Au8 cuboctahedra.
DOI: 10.17188/1728165
title: Materials Data on Y5RuBr9 by Materials Project

description: Y5RuBr9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded to one Ru and five Br atoms to form distorted YRuBr5 octahedra that share corners with three YRu3Br3 octahedra and edges with six YRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. The Y–Ru bond length is 2.76 Å. There are a spread of Y–Br bond distances ranging from 2.85–3.27 Å. In the second Y site, Y is bonded to six Br atoms to form a mixture of corner and edge-sharing YBr6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Y–Br bond distances ranging from 2.72–2.94 Å. In the third Y site, Y is bonded to three equivalent Ru and three Br atoms to form a mixture of corner and edge-sharing YRu3Br3 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Y–Ru bond distances ranging from 2.81–2.84 Å. There are a spread of Y–Br bond distances ranging from 2.99–3.07 Å. In the fourth Y site, Y is bonded to one Ru and five Br atoms to form YRuBr5 octahedra that share corners with two YRu3Br3 octahedra and edges with six YRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. The Y–Ru bond length is 2.79 Å. There are a spread of Y–Br bond distances ranging from 2.89–3.02 Å. In the fifth Y site, Y is bonded to one Ru and five Br atoms to form distorted YRuBr5 octahedra that share corners with three YRu3Br3 octahedra and edges with six YRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. The Y–Ru bond length is 2.71 Å. There are a spread of Y–Br bond distances ranging from 2.86–3.29 Å. Ru is bonded to six Y atoms to form edge-sharing RuY6 octahedra. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in an L-shaped geometry to two equivalent Y atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the seventh Br site, Br is bonded in a water-like geometry to two Y atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Y atoms. In the ninth Br site, Br is bonded in an L-shaped geometry to two equivalent Y atoms.
DOI: 10.17188/1728166
title: Materials Data on Li2Fe2OF6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1728167
title: Materials Data on AlTlSiO4 by Materials Project

description: TlAlSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–2.89 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1728168
title: Materials Data on CaZnAu2 by Materials Project

description: CaAu2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaAu2Zn ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Au atoms. Both Ca–Au bond lengths are 2.74 Å. Au is bonded in a linear geometry to one Ca and one Zn atom. The Au–Zn bond length is 2.68 Å. Zn is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1728169
title: Materials Data on YbV4O8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1728171
title: Materials Data on AlCrTc2 by Materials Project

description: CrTc2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrTc2Al ribbons oriented in the (1, 0, 0) direction. Cr3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Cr–Tc bond lengths are 2.13 Å. Tc3- is bonded in a linear geometry to one Cr3+ and one Al3+ atom. The Tc–Al bond length is 2.50 Å. Al3+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.5281/zenodo.4462750
title: SmartSHARK MongoDB Release 2.0 (small)

description: Release 2.0 adds data for more projects, and extends the data for all projects with CI and pull request data. This release is only a subset of all data and does not contain the results for static analysis of commits, i.e., no code entity states, code group states, or clone instances. The full data can be found here: https://doi.org/10.6084/m9.figshare.13651346.v1 Details can be found on our homepage: https://smartshark.github.io/dbreleases/ Please do not cite this Zenodo archive or just the DOI directly, but follow our citation guide instead: https://smartshark.github.io/citation/
DOI: 10.5281/zenodo.4462720
title: SmartSHARK MongoDB Release 1.2

description: Release 1.2 updates release 1.0 with manually validated lines for bug fixing commits. This release replaces 1.1, that contained a bug. Details can be found on our homepage: https://smartshark.github.io/dbreleases/ Please do not cite this Zenodo archive or just the DOI directly, but follow our citation guide instead: https://smartshark.github.io/citation/
DOI: 10.17188/1728173
title: Materials Data on Ta2Al by Materials Project

description: Ta2Al is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to nine Ta and six Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.75–3.30 Å. There are two shorter (2.98 Å) and four longer (3.08 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two Ta and four equivalent Al atoms. The Ta–Ta bond length is 2.67 Å. There are a spread of Ta–Al bond distances ranging from 2.78–2.84 Å. In the third Ta site, Ta is bonded in a 7-coordinate geometry to five Ta and five Al atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ta–Ta bond lengths. There are a spread of Ta–Al bond distances ranging from 2.87–2.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Ta and four equivalent Al atoms to form AlTa8Al4 cuboctahedra that share corners with sixteen equivalent AlTa10Al2 cuboctahedra, edges with two equivalent AlTa8Al4 cuboctahedra, and faces with four equivalent AlTa10Al2 cuboctahedra. All Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded to ten Ta and two Al atoms to form AlTa10Al2 cuboctahedra that share corners with eleven AlTa8Al4 cuboctahedra, edges with three equivalent AlTa10Al2 cuboctahedra, and faces with seven AlTa8Al4 cuboctahedra. The Al–Al bond length is 2.77 Å.
DOI: 10.5281/zenodo.4095238
title: SmartSHARK MongoDB Release 1.1

description: This archive should not be used anymore. Please use this update instead: https://doi.org/10.5281/zenodo.4462719
DOI: 10.5281/zenodo.4462749
title: SmartSHARK MongoDB Release 2.0 (small)

description: Release 2.0 adds data for more projects, and extends the data for all projects with CI and pull request data. This release is only a subset of all data and does not contain the results for static analysis of commits, i.e., no code entity states, code group states, or clone instances. The full data can be found here: https://doi.org/10.6084/m9.figshare.13651346.v1 Details can be found on our homepage: https://smartshark.github.io/dbreleases/ Please do not cite this Zenodo archive or just the DOI directly, but follow our citation guide instead: https://smartshark.github.io/citation/
DOI: 10.17188/1728174
title: Materials Data on V3P4WO20 by Materials Project

description: V3WP4O20 crystallizes in the monoclinic P2 space group. The structure is two-dimensional and consists of one V3WP4O20 sheet oriented in the (0, 1, 0) direction. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.92 Å. In the second V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.91 Å. W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with four PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.76–2.01 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO5 square pyramids and a cornercorner with one WO5 trigonal bipyramid. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5 square pyramids. All P–O bond lengths are 1.54 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 square pyramids and corners with two equivalent WO5 trigonal bipyramids. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one P5+ atom.
DOI: 10.5281/zenodo.4462719
title: SmartSHARK MongoDB Release 1.2

description: Release 1.2 updates release 1.0 with manually validated lines for bug fixing commits. This release replaces 1.1, that contained a bug. Details can be found on our homepage: https://smartshark.github.io/dbreleases/ Please do not cite this Zenodo archive or just the DOI directly, but follow our citation guide instead: https://smartshark.github.io/citation/
DOI: 10.5281/zenodo.4095237
title: SmartSHARK MongoDB Release 1.1

description: This archive should not be used anymore. Please use this update instead: https://doi.org/10.5281/zenodo.4462719
DOI: 10.5281/zenodo.4071449
title: SmartSHARK MongoDB Release 1.0

description: This is the first major release of the SmartSHARK MongoDB and data for 38 Java Apache projects. For each project, the data contains the issue tracking data, mailing list data, and version control data, including software metrics, PMD warnings, change type analysis, automated refactoring detection, links between commits and issues, commit labels, and inducing changes. The type of the linked bug issues and the issue links of these data sets were manually validated. Details can be found on our homepage: https://smartshark.github.io/dbreleases/ Please do not cite this Zenodo archive or just the DOI directly, but follow our citation guide instead: https://smartshark.github.io/citation/
DOI: 10.17188/1728175
title: Materials Data on AlC8BrO5 by Materials Project

description: CAlC2O5C5Br is Upper Bainite-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is one-dimensional and consists of sixteen 52194-08-8 molecules; sixteen methane molecules; and four AlC2O5 ribbons oriented in the (0, 0, 1) direction. In each AlC2O5 ribbon, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.81–1.97 Å. C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C1+ atom.
DOI: 10.17188/1728176
title: Materials Data on LiV(CO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.5281/zenodo.4071448
title: SmartSHARK MongoDB Release 1.0

description: This is the first major release of the SmartSHARK MongoDB and data for 38 Java Apache projects. For each project, the data contains the issue tracking data, mailing list data, and version control data, including software metrics, PMD warnings, change type analysis, automated refactoring detection, links between commits and issues, commit labels, and inducing changes. The type of the linked bug issues and the issue links of these data sets were manually validated. Details can be found on our homepage: https://smartshark.github.io/dbreleases/ Please do not cite this Zenodo archive or just the DOI directly, but follow our citation guide instead: https://smartshark.github.io/citation/
DOI: 10.17188/1728177
title: Materials Data on TmGePd by Materials Project

description: TmPdGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Ge atoms. There are a spread of Tm–Pd bond distances ranging from 3.04–3.18 Å. There are a spread of Tm–Ge bond distances ranging from 3.05–3.24 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Tm, one Pd, and three equivalent Ge atoms. The Pd–Pd bond length is 2.83 Å. There are two shorter (2.52 Å) and one longer (2.77 Å) Pd–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Tm, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.5281/zenodo.3994254
title: Replication Kit: On the Feasibility of Automated Classification of Bug and Non-Bug Issues

description: This is the replication kit for the manuscript "On the Feasibility of Automated Issue Bug and Non-Bug Issues". The replication kit contains the following data.<br> - results_all_issues contains the csv files with the results of the classifiers we trained with all issues for phases 1 and 2 of the experiment.<br> - results_only_bugs contains the csv files with the results of the classifiers we trained with only bugs for phases 1 and 2 of the experiment.<br> - results_unvalidated contains the csv files with the results for phases 3 and 4 of the experiment<br> - The .p files contain pickled python objects with the issue data. The code for creating this pickles is contained in the evaluation.py.<br> - The evaluation.py creates all results that are missing, i.e., will do nothing if there are already CSV files in the folders! <br> - The evaluation.py also generates the .p files, if they are not available. However, this requires the raw data from Herzig et al (2013), Herbold et al (2020), and Ortu et al (2015) which is not included in this replication kit due to the size of several gigabytes.<br> - The EvaluationNotebook contains the code for the statistical analysis.<br>
DOI: 10.5281/zenodo.3996934
title: sherbold/replication-kit-jss-2020-dsn-mapping-study: Release of the Replication Kit

description: Replication kit for our mapping study on developer social networks
DOI: 10.5281/zenodo.3996933
title: sherbold/replication-kit-jss-2020-dsn-mapping-study: Release of the Replication Kit

description: Replication kit for our mapping study on developer social networks
DOI: 10.17188/1728178
title: Materials Data on Ca3Mn2(SiO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.5281/zenodo.3994253
title: Replication Kit: On the Feasibility of Automated Classification of Bug and Non-Bug Issues

description: This is the replication kit for the manuscript "On the Feasibility of Automated Issue Bug and Non-Bug Issues". The replication kit contains the following data.<br> - results_all_issues contains the csv files with the results of the classifiers we trained with all issues for phases 1 and 2 of the experiment.<br> - results_only_bugs contains the csv files with the results of the classifiers we trained with only bugs for phases 1 and 2 of the experiment.<br> - results_unvalidated contains the csv files with the results for phases 3 and 4 of the experiment<br> - The .p files contain pickled python objects with the issue data. The code for creating this pickles is contained in the evaluation.py.<br> - The evaluation.py creates all results that are missing, i.e., will do nothing if there are already CSV files in the folders! <br> - The evaluation.py also generates the .p files, if they are not available. However, this requires the raw data from Herzig et al (2013), Herbold et al (2020), and Ortu et al (2015) which is not included in this replication kit due to the size of several gigabytes.<br> - The EvaluationNotebook contains the code for the statistical analysis.<br>
DOI: 10.5281/zenodo.2605273
title: Semantic Frame Embeddings for Detecting Relations between Software Requirements

description: <strong>FN-RE frame embeddings-is semantic resource built based on embedding-based representations of semantic frames in FrameNet, which was developed to support the detection of relations between software requirements. Our embeddings, which encapsulate contextual information at the semantic frame level, were trained on a large corpus of requirements (i.e., a collection of more than three million mobile application reviews). </strong>
description: The frame embeddings are stored in structured file (frame_embeddings.csv). If you use our dataset (i.e., the frame emebeddings) kindly cite these references: --------------------------------------------------------------------------------------------------------------------------- [1] W. Alhoshan, R. Batista-Navarro, and L. Zhao. Semantic Frame Embeddings for Detecting Relations between Software Requirements. In 13th International Conference on Computational Semantics (IWCS). Association for Computational Linguistics. May 23-27, 2019, Gothenburg, Sweden. [2] W.Alhoshan, R. Batista-Navarro, and L. Zhao. Using Semantic Frames to Identify Related Requirements, The 2nd Workshop on Natural Language Processing for Requirements Engineering (NLP4RE), co-located with the 25th International Working Conference on Requirements Engineering: Foundation for Software Quality (REFSQ'19), March 18-21, 2019, Essen, Germany.