cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685674
title: Materials Data on Fe2C4Cl2O9 by Materials Project

description: Fe2C4O9Cl2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Fe2+ is bonded to five O2- and one Cl1- atom to form corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.82–2.05 Å. The Fe–Cl bond length is 2.22 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Fe2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Fe2+ atoms. Cl1- is bonded in a single-bond geometry to one Fe2+ atom.
DOI: 10.17188/1685675
title: Materials Data on Mg2TiCo3S8 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: 10.17188/1685676
title: Materials Data on Yb3Pb by Materials Project

description: Yb3Pb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted square co-planar geometry to four equivalent Pb atoms. All Yb–Pb bond lengths are 3.53 Å. Pb is bonded to twelve equivalent Yb atoms to form a mixture of corner and face-sharing PbYb12 cuboctahedra.
DOI: 10.17188/1685677
title: Materials Data on Cs7Ni4F15 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: 10.17188/1685678
title: Materials Data on Li2TiVO4 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: 10.17188/1685679
title: Materials Data on BaP3NO11 by Materials Project

description: BaP3NO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one BaO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.91 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 equivalent BaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and an edgeedge with one BaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. N5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.18–1.75 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one P5+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ 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 single-bond geometry to one Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1685680
title: Materials Data on LaTb2RuO7 by Materials Project

description: LaTb2RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Tb–O bond distances ranging from 2.22–2.54 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.73 Å) La–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+, one La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Tb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ru5+ atoms.
DOI: 10.17188/1685681
title: Materials Data on K6Na14Tl18Zn by Materials Project

description: K6Na14ZnTl18 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to one K, eight Na, and six equivalent Tl atoms. The K–K bond length is 4.08 Å. There are a spread of K–Na bond distances ranging from 3.84–4.11 Å. There are four shorter (3.76 Å) and two longer (3.81 Å) K–Tl bond lengths. There are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three equivalent K and six Tl atoms. There are three shorter (3.34 Å) and three longer (3.36 Å) Na–Tl bond lengths. In the second Na site, Na is bonded to four equivalent K and four Tl atoms to form distorted NaK4Tl4 tetrahedra that share corners with two equivalent ZnTl12 cuboctahedra, corners with eight equivalent NaK4Tl4 tetrahedra, an edgeedge with one NaK4Tl4 tetrahedra, and a faceface with one NaK4Tl4 tetrahedra. There are two shorter (3.29 Å) and two longer (3.54 Å) Na–Tl bond lengths. Zn is bonded to twelve equivalent Tl atoms to form ZnTl12 cuboctahedra that share corners with twelve equivalent NaK4Tl4 tetrahedra. All Zn–Tl bond lengths are 3.20 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six Na atoms. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent K, three Na, one Zn, and five equivalent Tl atoms. There are one shorter (3.33 Å) and four longer (3.37 Å) Tl–Tl bond lengths.
DOI: 10.17188/1685682
title: Materials Data on YCu(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: 10.17632/vsrhnnm9ct.1
title: Dataset to identify lung disorders among COVID-19 patients using machine learning models

description: This data article explicit the breathing patterns of COVID-19 infected people and normal people with the openly available ultrasound videos by applying Non-Rigid Bodies (NRB) algorithm along with six different supervised machine learning classification models such as Decision Tree (DT), Logistic Regression (LR), Linear Discriminant Analysis (LDA), Support Vector Machine (SVM), k-Nearest Neighbour (kNN) and Random Forest (RF). The performance of each classification model has been measured depending on the correct and incorrect classified instances. The data in this article reveals that the SVM, kNN and RF classification models could classify COVID-19 infected people and normal people from ultrasound videos with high correction accuracy. Comparing to SVM, kNN and RF; the DT, LR and LDA models have only fewer correction accuracies. The data provided in this article indicate that this proposed method may be useful for the medical workers to differentiate the COVID-19 infected lungs for further diagnosis and also it can provide early warnings of COVID-19 infections among the people who have mild conditions. Moreover, this method can be suggested for controlling the widespread of the Coronavirus. Keywords: COVID-19; Lung; Non-Rigid Bodies algorithm; Ultrasound videos; Decision Tree; Logistic Regression; Linear Discriminant Analysis; Support Vector Machine; k-Nearest Neighbour; Random Forest. *Ethics approval and consent for publication Approval to conduct this research was obtained from the ‘Research Innovation Consultancy and Extensions (RICE)’ board of the author’s University system. Informed consent was obtained from all the patients for using their images/videos or other clinical information relating to this research. The consent for publication was obtained from the author’s University system. Enclosure: 1) Supplementary file with data and charts. 2) Ultrasound video set of COVID-19 and Normal Patients.
DOI: 10.17188/1685683
title: Materials Data on Li2FeCo3O8 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: 10.17188/1685684
title: Materials Data on Yb3P by Materials Project

description: Yb3P is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a distorted square co-planar geometry to four equivalent P atoms. All Yb–P bond lengths are 3.29 Å. P is bonded to twelve equivalent Yb atoms to form a mixture of face and corner-sharing PYb12 cuboctahedra.
DOI: 10.17188/1685685
title: Materials Data on V4WC5 by Materials Project

description: V4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six C4- atoms to form VC6 octahedra that share corners with three equivalent VC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine VC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.08 Å) and three longer (2.10 Å) V–C bond lengths. In the second V+4.50+ site, V+4.50+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.09 Å) and three longer (2.10 Å) V–C bond lengths. W2+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent VC6 octahedra, edges with six equivalent VC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All W–C bond lengths are 2.16 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+4.50+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent V+4.50+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent V+4.50+ and three equivalent W2+ atoms to form a mixture of edge and corner-sharing CV3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1685686
title: Materials Data on ErCrO4 by Materials Project

description: ErCrO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.40 Å) Er–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.73 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Cr5+ atom.
DOI: 10.17188/1685687
title: Materials Data on Sr3Sn3Au8 by Materials Project

description: Sr3Au8Sn3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eleven Au and five Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.24–3.87 Å. There are a spread of Sr–Sn bond distances ranging from 3.48–3.79 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to twelve Au and four equivalent Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.25–3.80 Å. All Sr–Sn bond lengths are 3.74 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Sr, five Au, and one Sn atom. There are a spread of Au–Au bond distances ranging from 2.83–3.20 Å. The Au–Sn bond length is 2.90 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to four Sr, two equivalent Au, and four Sn atoms. Both Au–Au bond lengths are 3.06 Å. There are a spread of Au–Sn bond distances ranging from 2.79–2.87 Å. In the third Au site, Au is bonded in a 12-coordinate geometry to four Sr, five Au, and three Sn atoms. The Au–Au bond length is 2.90 Å. There are one shorter (2.82 Å) and two longer (3.10 Å) Au–Sn bond lengths. In the fourth Au site, Au is bonded in a 1-coordinate geometry to five Sr, four Au, and one Sn atom. The Au–Sn bond length is 2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Sr and eight Au atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Sr and five Au atoms.
DOI: 10.17188/1685688
title: Materials Data on Ni3BO5 by Materials Project

description: Ni3BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–62°. There are a spread of Ni–O bond distances ranging from 1.96–2.10 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Ni–O bond distances ranging from 1.96–2.11 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.03 Å) and four longer (2.09 Å) Ni–O bond lengths. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are four shorter (2.06 Å) and two longer (2.09 Å) Ni–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni+2.33+ atoms to form ONi5 square pyramids that share corners with two equivalent ONi5 square pyramids, corners with three equivalent ONi4 tetrahedra, edges with three equivalent ONi5 square pyramids, and an edgeedge with one ONi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.33+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.33+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni+2.33+ and one B3+ atom. In the fifth O2- site, O2- is bonded to four Ni+2.33+ atoms to form ONi4 tetrahedra that share corners with three equivalent ONi5 square pyramids, corners with three equivalent ONi4 tetrahedra, and an edgeedge with one ONi5 square pyramid.
DOI: 10.17188/1685689
title: Materials Data on Y2FeC4 by Materials Project

description: Y2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Y–C bond distances ranging from 2.41–2.69 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CY5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. All Fe–C bond lengths are 1.92 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to five equivalent Y3+ and one C2- atom to form distorted CY5C octahedra that share corners with six equivalent CY5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CY5C octahedra. The corner-sharing octahedra tilt angles range from 8–54°. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Y3+, two equivalent Fe2+, and one C2- atom.
DOI: 10.17188/1685691
title: Materials Data on Na3CaAl3Si3CO15 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: 10.17188/1685692
title: Materials Data on BaMn28 by Materials Project

description: BaMn28 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to sixteen Mn atoms. There are twelve shorter (2.85 Å) and four longer (2.93 Å) Ba–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to one Ba and fifteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.49–2.88 Å. In the second Mn site, Mn is bonded to one Ba and eleven Mn atoms to form a mixture of distorted face, edge, and corner-sharing MnBaMn11 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.22–2.61 Å. In the third Mn site, Mn is bonded in a 1-coordinate geometry to thirteen Mn atoms. There are two shorter (2.61 Å) and four longer (2.64 Å) Mn–Mn bond lengths.
DOI: 10.17188/1685693
title: Materials Data on CS2N2O by Materials Project

description: CO(NS)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and eight formaldehyde molecules.
DOI: 10.17188/1685695
title: Materials Data on DyVSb3 by Materials Project

description: DyVSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Sb+2.67- atoms. There are a spread of Dy–Sb bond distances ranging from 3.17–3.36 Å. V5+ is bonded to six Sb+2.67- atoms to form a mixture of corner, edge, and face-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–Sb bond distances ranging from 2.71–2.75 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to one Dy3+, four equivalent V5+, and one Sb+2.67- atom. The Sb–Sb bond length is 3.19 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four equivalent Dy3+, two equivalent V5+, and one Sb+2.67- atom. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Sb+2.67- atoms. There are two shorter (2.98 Å) and two longer (3.13 Å) Sb–Sb bond lengths.
DOI: 10.17188/1685696
title: Materials Data on LiCrP2O7 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: 10.17188/1685697
title: Materials Data on C6F5 by Materials Project

description: C6F5 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eighty fluoromethane molecules and sixteen methane molecules.
DOI: 10.17188/1685698
title: Materials Data on Li4MnFe3(PO4)4 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: 10.17188/1685699
title: Materials Data on Li2Cr2P2O9 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