cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707422
title: Materials Data on Tb(Mo3S4)2 by Materials Project

description: TbMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.73 Å) and six longer (3.00 Å) Tb–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Tb3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Tb3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1707423
title: Materials Data on K2Zn3SiAs4 by Materials Project

description: K2Zn3SiAs4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. There are a spread of K–As bond distances ranging from 3.48–3.66 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent SiAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Zn–As bond lengths are 2.67 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent SiAs4 tetrahedra. All Zn–As bond lengths are 2.56 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent SiAs4 tetrahedra. All Zn–As bond lengths are 2.56 Å. Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Si–As bond lengths are 2.44 Å. As3- is bonded in a 8-coordinate geometry to four equivalent K1+, three Zn2+, and one Si4+ atom.
DOI: 10.17188/1707425
title: Materials Data on Li2CrP4(H2O3)6 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: 10.17188/1707426
title: Materials Data on BaSrHg2 by Materials Project

description: BaSrHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ba–Hg bond lengths are 3.57 Å. Sr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Sr–Hg bond lengths are 3.57 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms.
DOI: 10.17188/1707427
title: Materials Data on LiFe2C2O7 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: 10.17188/1707428
title: Materials Data on Rb3Er(PO4)2 by Materials Project

description: Rb3Er(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent ErO6 octahedra. There are six shorter (3.39 Å) and six longer (3.40 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are one shorter (2.81 Å) and six longer (2.99 Å) Rb–O bond lengths. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Er–O bond lengths are 2.24 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ErO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom.
DOI: 10.17188/1707429
title: Materials Data on Zn2Ga2S5 by Materials Project

description: Zn2Ga2S5 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Zn2Ga2S5 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with six equivalent ZnS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with six equivalent ZnS6 octahedra, and a faceface with one ZnS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.47 Å) and three longer (2.61 Å) Zn–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are one shorter (2.21 Å) and three longer (2.37 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form distorted corner-sharing SZn3Ga tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1707430
title: Materials Data on RbIn(MoO4)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.4103861
title: Exploring Design Smells for Smell-Based Defect Prediction

description: The archived file datasets.zip includes the datasets used for supporting the conclusions in the article <em>Exploring Design Smells for Smell-Based Defect Prediction.</em> In this paper, we answer two research questions: <strong>RQ1.</strong> Do Design code smells contribute to the performance of defect prediction models trained with Traditional code smells? <strong>RQ2. </strong>How do the different categories of Design smells impact the performance of the defect prediction models? Therefore, after extracting the archived file documents, you will find two sub-directories, respectively named "RQ1" and "RQ2". They include the results obtained for each one of the research questions, thus supporting our conclusions. (You will also find a README.pdf file with these same instructions regarding the datasets.) Inside "RQ1," you will find two directories, respectively named "configuration_1" and "configuration_2". They represent the different configurations for the experiments. <strong>"configuration_1"</strong> contains the datasets with results for the ten classifiers configurations with the highest scores and <strong>"configuration_2" </strong>contains the datasets with the results classifier configuration with the overall best results - Support Vector Machine with C=0.1. Furthermore, within each directory, there are three sub-directories, respectively named "designite," "designite_traditional," and "traditional." These have the datasets for each of the considered smell sets in our study. Inside "RQ2," you will find four directories. Each corresponds to a category from the design smells for the dataset "designite_traditional." These datasets were build from the same configuration as "configuration_2". Then, within every directory, there are 97 sub-directories representing the 97 projects analyzed in this study. Every project folder follows the same structure, which we define as follows. The "dataset" directory contains the original training and testing dataset used. The "oversamples" directory contains the training dataset after oversampling for each of the feature selection approaches. The "score_summary" directory contains all classifier configurations considered, not only the 10 with the highest scores. The "scores.csv" file contains all the scores for the main classifier configurations studied in the particular experiment. The "selected_features" directory contains the selected features' information and the selected features dataset for each feature_selection method. The "selected_testing_X" directory contains the testing datasets. The "top_scores_summary" directory contains the classifier configurations and hyper-parameter scores for the top 10 highest scores.
DOI: 10.17188/1707431
title: Materials Data on BaFeCoPbO5 by Materials Project

description: BaFeCoPbO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, a cornercorner with one FeO5 trigonal bipyramid, faces with four equivalent BaO12 cuboctahedra, faces with six equivalent CoO6 octahedra, and faces with two equivalent FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.16 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Fe–O bond distances ranging from 1.90–2.04 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.92–2.20 Å. Pb2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–3.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three equivalent Fe3+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Co3+, and one Pb2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, one Co3+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Fe3+, one Co3+, and two equivalent Pb2+ atoms.
DOI: 10.5281/zenodo.4103860
title: Exploring Design Smells for Smell-Based Defect Prediction

description: The archived file datasets.zip includes the datasets used for supporting the conclusions in the article <em>Exploring Design Smells for Smell-Based Defect Prediction.</em> In this paper, we answer two research questions: <strong>RQ1.</strong> Do Design code smells contribute to the performance of defect prediction models trained with Traditional code smells? <strong>RQ2. </strong>How do the different categories of Design smells impact the performance of the defect prediction models? Therefore, after extracting the archived file documents, you will find two sub-directories, respectively named "RQ1" and "RQ2". They include the results obtained for each one of the research questions, thus supporting our conclusions. (You will also find a README.pdf file with these same instructions regarding the datasets.) Inside "RQ1," you will find two directories, respectively named "configuration_1" and "configuration_2". They represent the different configurations for the experiments. <strong>"configuration_1"</strong> contains the datasets with results for the ten classifiers configurations with the highest scores and <strong>"configuration_2" </strong>contains the datasets with the results classifier configuration with the overall best results - Support Vector Machine with C=0.1. Furthermore, within each directory, there are three sub-directories, respectively named "designite," "designite_traditional," and "traditional." These have the datasets for each of the considered smell sets in our study. Inside "RQ2," you will find four directories. Each corresponds to a category from the design smells for the dataset "designite_traditional." These datasets were build from the same configuration as "configuration_2". Then, within every directory, there are 97 sub-directories representing the 97 projects analyzed in this study. Every project folder follows the same structure, which we define as follows. The "dataset" directory contains the original training and testing dataset used. The "oversamples" directory contains the training dataset after oversampling for each of the feature selection approaches. The "score_summary" directory contains all classifier configurations considered, not only the 10 with the highest scores. The "scores.csv" file contains all the scores for the main classifier configurations studied in the particular experiment. The "selected_features" directory contains the selected features' information and the selected features dataset for each feature_selection method. The "selected_testing_X" directory contains the testing datasets. The "top_scores_summary" directory contains the classifier configurations and hyper-parameter scores for the top 10 highest scores.
DOI: 10.17188/1707433
title: Materials Data on B4N2O11 by Materials Project

description: (B4NO9)2N2(O2)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two oxygen molecules, and two B4NO9 clusters. In each B4NO9 cluster, there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.46 Å) N–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms.
DOI: 10.17188/1707434
title: Materials Data on Li2MnF4 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: 10.17188/1707435
title: Materials Data on SrH6(CO3)2 by Materials Project

description: SrH4(CO3)2H2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four hydrogen molecules and one SrH4(CO3)2 framework. In the SrH4(CO3)2 framework, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.74 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two H1+ and two O2- atoms. Both C–H bond lengths are 1.11 Å. There is one shorter (1.36 Å) and one longer (1.49 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.35 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one C2+, and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one C2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom.
DOI: 10.17188/1707436
title: Materials Data on Rb2AgAuBr6 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: 10.17188/1707438
title: Materials Data on PaBiAu2 by Materials Project

description: PaAu2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pa–Au bond lengths are 3.13 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Bi atoms. All Au–Bi bond lengths are 3.13 Å. Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1707439
title: Materials Data on ZrSn by Materials Project

description: ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent Zr and six equivalent Sn atoms. There are two shorter (3.18 Å) and four longer (3.39 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 3.01–3.37 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Zr atoms.
DOI: 10.17188/1707440
title: Materials Data on Ga2CoN3 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: 10.17188/1707441
title: Materials Data on CrH12N3O8 by Materials Project

description: (NH4)3CrO8 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four ammonium molecules and four CrH8(NO4)2 clusters. In each CrH8(NO4)2 cluster, Cr5+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.70 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. The O–O bond length is 1.45 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. The O–O bond length is 1.45 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr5+, one H1+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr5+ and one O2- atom.
DOI: 10.17188/1707442
title: Materials Data on Ni(I5N3)2 by Materials Project

description: NiN2(IN2)2(I)8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; two nickel molecules; four IN2 clusters; and two I ribbons oriented in the (0, 1, 0) direction. In each IN2 cluster, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one I1- atom. The N–I bond length is 1.97 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.97 Å. I1- is bonded in an L-shaped geometry to two N1+ atoms. In each I ribbon, there are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. There are one shorter (2.91 Å) and one longer (2.92 Å) I–I bond lengths. In the second I1- site, I1- is bonded in a water-like geometry to two I1- atoms. The I–I bond length is 2.94 Å. In the third I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.95 Å. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two I1- atoms.
DOI: 10.17188/1707443
title: Materials Data on Li13Co11O24 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