cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759800
title: Materials Data on LaH6CO7 by Materials Project

description: LaCH6O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.36–2.98 Å. C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one C atom. In the second O site, O is bonded in a single-bond geometry to one La and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent La and one O atom. The O–O bond length is 1.50 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent La and one O atom. In the fifth O site, O is bonded in a water-like geometry to one La and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one La and two H atoms. In the seventh O site, O is bonded in a water-like geometry to two equivalent La and two H atoms.
DOI: 10.17188/1759801
title: Materials Data on Li20(CoO2)21 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: 10.34740/kaggle/dsv/1912780
title: YouTube Trending Video Dataset (updated daily)
DOI: 10.17188/1759802
title: Materials Data on Y(PO)2 by Materials Project

description: Y(PO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Y(PO)2 clusters. Y3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Y–O bond lengths are 2.16 Å. P+0.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.60 Å. O2- is bonded in a distorted linear geometry to one Y3+ and one P+0.50+ atom.
DOI: 10.17188/1759803
title: Materials Data on Li5V2Fe3O10 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: 10.17188/1759805
title: Materials Data on Mo3O8 by Materials Project

description: Mo3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form distorted edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.88–2.27 Å. In the second Mo+5.33+ site, Mo+5.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.33+ atoms.
DOI: 10.17188/1759806
title: Materials Data on Zr4N3OF5 by Materials Project

description: Zr4N3OF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to three N3-, one O2-, and three F1- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.28 Å. The Zr–O bond length is 2.19 Å. There are a spread of Zr–F bond distances ranging from 2.18–2.30 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to four N3- and four F1- atoms. There are a spread of Zr–N bond distances ranging from 2.15–2.22 Å. There are a spread of Zr–F bond distances ranging from 2.16–2.60 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to three N3-, one O2-, and three F1- atoms. There are one shorter (2.13 Å) and two longer (2.15 Å) Zr–N bond lengths. The Zr–O bond length is 2.33 Å. There are a spread of Zr–F bond distances ranging from 2.17–2.35 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to two equivalent N3-, two equivalent O2-, and three F1- atoms. There are one shorter (2.08 Å) and one longer (2.17 Å) Zr–N bond lengths. There are one shorter (2.13 Å) and one longer (2.32 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 2.15–2.54 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 tetrahedra. In the third N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 tetrahedra. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Zr4+ atoms.
DOI: 10.17188/1759807
title: Materials Data on LiGdSn by Materials Project

description: LiGdSn crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Gd and four Sn atoms. There are a spread of Li–Gd bond distances ranging from 3.16–3.48 Å. There are a spread of Li–Sn bond distances ranging from 2.73–3.26 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to six Gd and four Sn atoms. There are a spread of Li–Gd bond distances ranging from 3.17–3.48 Å. There are a spread of Li–Sn bond distances ranging from 2.72–3.27 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to six Gd and four Sn atoms. There are three shorter (3.21 Å) and three longer (3.52 Å) Li–Gd bond lengths. There are three shorter (2.77 Å) and one longer (2.95 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 4-coordinate geometry to six Gd and four Sn atoms. There are three shorter (3.21 Å) and three longer (3.52 Å) Li–Gd bond lengths. There are three shorter (2.76 Å) and one longer (2.96 Å) Li–Sn bond lengths. There are four inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Gd–Sn bond distances ranging from 3.23–3.40 Å. In the second Gd site, Gd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Gd–Sn bond distances ranging from 3.23–3.40 Å. In the third Gd site, Gd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are three shorter (3.21 Å) and three longer (3.41 Å) Gd–Sn bond lengths. In the fourth Gd site, Gd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are three shorter (3.21 Å) and three longer (3.41 Å) Gd–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Gd atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Gd atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six Gd atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six Gd atoms.
DOI: 10.17188/1759808
title: Materials Data on ErCoH8C6(N3O2)2 by Materials Project

description: CoErC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four cobalt molecules, eight water molecules, and four ErC6H4(N3O)2 clusters. In each ErC6H4(N3O)2 cluster, Er3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.45 Å) and two longer (2.47 Å) Er–N bond lengths. Both Er–O bond lengths are 2.30 Å. There are two inequivalent C+2.33+ sites. In the first C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one C+2.33+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Er3+ and one C+2.33+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Er3+ and two equivalent H1+ atoms.
DOI: 10.17188/1759810
title: Materials Data on Ba5(GaSe4)2 by Materials Project

description: Ba5Ga2Se8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.15–3.81 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.24–3.75 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.63–3.77 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.40–2.53 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.42 Å) and two longer (2.43 Å) Ga–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to six Ba2+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to six Ba2+ and one Ga3+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom.
DOI: 10.17188/1759811
title: Materials Data on Li3Ni3O3F5 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: 10.17188/1759813
title: Materials Data on Np2Te3 by Materials Project

description: Np2Te3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Np3+ sites. In the first Np3+ site, Np3+ is bonded to eight Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NpTe8 hexagonal bipyramids. There are a spread of Np–Te bond distances ranging from 3.12–3.31 Å. In the second Np3+ site, Np3+ is bonded to eight Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NpTe8 hexagonal bipyramids. There are a spread of Np–Te bond distances ranging from 3.13–3.33 Å. In the third Np3+ site, Np3+ is bonded to eight Te2- atoms to form a mixture of distorted face, edge, and corner-sharing NpTe8 hexagonal bipyramids. There are a spread of Np–Te bond distances ranging from 3.13–3.32 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Np3+ atoms. In the second Te2- site, Te2- is bonded to five Np3+ atoms to form a mixture of distorted face, edge, and corner-sharing TeNp5 square pyramids. In the third Te2- site, Te2- is bonded to five Np3+ atoms to form a mixture of distorted face, edge, and corner-sharing TeNp5 square pyramids.
DOI: 10.17188/1759814
title: Materials Data on NiGe3O8 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: 10.17188/1759817
title: Materials Data on TiH2 by Materials Project

description: TiH2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ti2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ti–H bond distances ranging from 1.90–2.10 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ti2+ atoms to form HTi4 tetrahedra that share corners with twelve equivalent HTi5 square pyramids, corners with four equivalent HTi4 tetrahedra, edges with four equivalent HTi5 square pyramids, and edges with four equivalent HTi4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Ti2+ atoms to form distorted HTi5 square pyramids that share corners with four equivalent HTi5 square pyramids, corners with twelve equivalent HTi4 tetrahedra, edges with eight equivalent HTi5 square pyramids, and edges with four equivalent HTi4 tetrahedra.
DOI: 10.17188/1759820
title: Materials Data on VH10(CO5)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: 10.17188/1759821
title: Materials Data on LiInSi by Materials Project

description: Si(Li)In is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four indium molecules and one Si(Li) framework. In the Si(Li) framework, Li1+ is bonded to four equivalent Si4- atoms to form distorted corner-sharing LiSi4 tetrahedra. All Li–Si bond lengths are 2.64 Å. Si4- is bonded to four equivalent Li1+ atoms to form corner-sharing SiLi4 tetrahedra.
DOI: 10.17188/1759822
title: Materials Data on Co2O3F 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: 10.17188/1759823
title: Materials Data on Li3Nd2(N3O10)3 by Materials Project

description: Li3Nd2(N3O10)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two NdO12 cuboctahedra. There are a spread of Li–O bond distances ranging from 2.04–2.14 Å. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve O atoms to form NdO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.63–2.65 Å. In the second Nd site, Nd is bonded to twelve O atoms to form distorted NdO12 cuboctahedra that share corners with three equivalent NdO12 cuboctahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.73 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.31 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one Li atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Li, one Nd, and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one Nd and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Nd and one N atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Li, one Nd, and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Nd and one N atom.
DOI: 10.17188/1759824
title: Materials Data on Mn4(PO4)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: 10.17188/1759825
title: Materials Data on Li2CoSiO4 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: 10.17188/1759826
title: Materials Data on LiTiFe2O5 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: 10.17188/1759828
title: Materials Data on Li2VO2F 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: 10.17188/1759829
title: Materials Data on K2Co2(SeO3)3 by Materials Project

description: K2Co2(SeO3)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.04 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.95–2.98 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.21 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.22 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co3+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Co3+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Co3+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co3+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one Co3+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Co3+, and one Se+3.33+ atom.
DOI: 10.17188/1759830
title: Materials Data on TmFe5P3 by Materials Project

description: TmFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Tm–Fe bond distances ranging from 2.92–3.10 Å. There are a spread of Tm–P bond distances ranging from 2.76–2.85 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.53 Å. In the second Fe site, Fe is bonded to three equivalent Tm and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeTm3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.29 Å. In the third Fe site, Fe is bonded to three equivalent Tm and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeTm3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.34 Å. In the fourth Fe site, Fe is bonded to three equivalent Tm and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeTm3P4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.30 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded to one Tm and four P atoms to form distorted FeTmP4 tetrahedra that share corners with nine FeTm3P4 tetrahedra, edges with five FeTmP4 tetrahedra, and faces with two equivalent FeTm3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.23 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Fe atoms.