cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15156/bio/sh1825384.08fu
title: SH1825384.08FU

description: UNITE provides a unified way for delimiting, identifying, communicating, and working with DNA-based Species Hypotheses (SH). All fungal ITS sequences in the international nucleotide sequence databases are clustered to approximately the species level by applying a set of dynamic distance values (<0.5 - 3.0%). All species hypotheses are given a unique, stable name in the form of a DOI, and their taxonomic and ecological annotations are verified through distributed, web-based third-party annotation efforts. SHs are connected to a taxon name and its classification as far as possible (phylum, class, order, etc.) by taking into account identifications for all sequences in the SH. An automatically or manually designated sequence is chosen to represent each such SH. These sequences are released (https://unite.ut.ee/repository.php) for use by the scientific community in, for example, local sequence similarity searches and next-generation sequencing analysis pipelines. The system and the data are updated automatically as the number of public fungal ITS sequences grows.
DOI: 10.17188/1758450
title: Materials Data on Na3Mn2P2(CO7)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: 10.17188/1758451
title: Materials Data on CdGaPd2 by Materials Project

description: Pd2CdGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2CdGa ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Cd and one Ga atom. The Pd–Cd bond length is 2.69 Å. The Pd–Ga bond length is 2.32 Å. Cd is bonded in a linear geometry to two equivalent Pd atoms. Ga is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1758452
title: Materials Data on CeSb2Pd by Materials Project

description: CePdSb2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one CePdSb2 ribbon oriented in the (0, 0, 1) direction. Ce3+ is bonded in a linear geometry to one Pd2+ and one Sb+2.50- atom. The Ce–Pd bond length is 2.29 Å. The Ce–Sb bond length is 2.80 Å. Pd2+ is bonded in a linear geometry to one Ce3+ and one Sb+2.50- atom. The Pd–Sb bond length is 2.52 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a distorted single-bond geometry to one Ce3+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.71 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a linear geometry to two equivalent Sb+2.50- atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a linear geometry to two equivalent Pd2+ atoms.
DOI: 10.17188/1758453
title: Materials Data on Li2Co(Si2O5)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: 10.17188/1758454
title: Materials Data on CaZn by Materials Project

description: CaZn is Tungsten Carbide-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded to six equivalent Zn atoms to form a mixture of distorted edge and corner-sharing CaZn6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Zn bond lengths are 3.12 Å. Zn is bonded to six equivalent Ca atoms to form a mixture of distorted edge and corner-sharing ZnCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1758455
title: Materials Data on TmZr6(PO4)9 by Materials Project

description: TmZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tm–O bond lengths are 2.34 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.25 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1758456
title: Materials Data on NiP2O7 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: 10.17188/1758458
title: Materials Data on SbPC3Cl5O by Materials Project

description: C3ClSbPOCl4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four allyl chloride molecules and four SbPOCl4 clusters. In each SbPOCl4 cluster, Sb2- is bonded in a distorted square pyramidal geometry to one O2- and four Cl1- atoms. The Sb–O bond length is 2.09 Å. There are a spread of Sb–Cl bond distances ranging from 2.32–2.41 Å. P5+ 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 bent 120 degrees geometry to one Sb2- and one P5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb2- atom.
DOI: 10.17188/1758459
title: Materials Data on Ca2MnAlO5 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: 10.17188/1758460
title: Materials Data on Zr2Co3Mo by Materials Project

description: Zr2MoCo3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Mo and nine equivalent Co atoms. All Zr–Mo bond lengths are 2.96 Å. There are three shorter (2.88 Å) and six longer (2.94 Å) Zr–Co bond lengths. Mo is bonded to six equivalent Zr and six equivalent Co atoms to form MoZr6Co6 cuboctahedra that share corners with twelve equivalent CoZr6Co4Mo2 cuboctahedra, edges with six equivalent MoZr6Co6 cuboctahedra, faces with two equivalent MoZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Co4Mo2 cuboctahedra. All Mo–Co bond lengths are 2.51 Å. Co is bonded to six equivalent Zr, two equivalent Mo, and four equivalent Co atoms to form distorted CoZr6Co4Mo2 cuboctahedra that share corners with four equivalent MoZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Co4Mo2 cuboctahedra, edges with six equivalent CoZr6Co4Mo2 cuboctahedra, faces with six equivalent MoZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Co4Mo2 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.61 Å) Co–Co bond lengths.
DOI: 10.17188/1758461
title: Materials Data on Zn2Hg2H3(SO5)2 by Materials Project

description: (HgZnSO5)4(H2)3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional and consists of four molecular hydrogen molecules and one HgZnSO5 framework. In the HgZnSO5 framework, there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.97 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Hg–O bond lengths. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent SO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.21 Å. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Zn2+, and one S5+ atom. In the second O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one S5+ atom. In the fourth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Hg+1.50+ and one S5+ atom.
DOI: 10.17188/1758462
title: Materials Data on LiFeSiO4 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: 10.17188/1758463
title: Materials Data on Bi(BO2)3 by Materials Project

description: BiB3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. In the second 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 1.34–1.41 Å. 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 1.35–1.41 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent BiO6 pentagonal pyramids and corners with two equivalent BO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1758464
title: Materials Data on Fe2O3F 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: 10.17188/1758466
title: Materials Data on CaSi2SnO6 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: 10.17188/1758467
title: Materials Data on Fe19(SiO4)12 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: 10.17188/1758468
title: Materials Data on ErO by Materials Project

description: ErO crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to five equivalent O atoms to form a mixture of edge and corner-sharing ErO5 trigonal bipyramids. There are three shorter (2.29 Å) and two longer (2.38 Å) Er–O bond lengths. O is bonded to five equivalent Er atoms to form a mixture of edge and corner-sharing OEr5 trigonal bipyramids.
DOI: 10.17188/1758470
title: Materials Data on LiCrO3 by Materials Project

description: LiCrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent O2- atoms to form LiO12 cuboctahedra that share corners with twelve equivalent LiO12 cuboctahedra, faces with six equivalent LiO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All Li–O bond lengths are 2.60 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent LiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.84 Å. O2- is bonded in a distorted linear geometry to four equivalent Li1+ and two equivalent Cr5+ atoms.
DOI: 10.17188/1758471
title: Materials Data on Ba2PAu by Materials Project

description: Ba2AuP crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2AuP ribbons oriented in the (1, 0, 0) direction. Ba2+ is bonded in a linear geometry to one Au1- and one P3- atom. The Ba–Au bond length is 3.25 Å. The Ba–P bond length is 2.79 Å. Au1- is bonded in a linear geometry to two equivalent Ba2+ atoms. P3- is bonded in a linear geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1758472
title: Materials Data on Mg2CdRh by Materials Project

description: Mg2RhCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2RhCd ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Rh and one Cd atom. The Mg–Rh bond length is 2.51 Å. The Mg–Cd bond length is 3.11 Å. Rh is bonded in a linear geometry to two equivalent Mg atoms. Cd is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1758473
title: Materials Data on YZrFe4 by Materials Project

description: YZrFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Fe atoms. All Y–Zr bond lengths are 3.12 Å. All Y–Fe bond lengths are 2.99 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Fe atoms. All Zr–Fe bond lengths are 2.98 Å. Fe is bonded to three equivalent Y, three equivalent Zr, and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeY3Zr3Fe6 cuboctahedra. There are three shorter (2.54 Å) and three longer (2.55 Å) Fe–Fe bond lengths.
DOI: 10.17188/1758474
title: Materials Data on Li4Fe3Ni3(SnO8)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: 10.17188/1758476
title: Materials Data on Y5(Ge5Rh2)2 by Materials Project

description: Y5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Y–Rh bond lengths are 3.23 Å. There are eight shorter (3.00 Å) and four longer (3.36 Å) Y–Ge bond lengths. In the second Y site, Y is bonded to four equivalent Rh and eight Ge atoms to form face-sharing YGe8Rh4 cuboctahedra. All Y–Rh bond lengths are 3.13 Å. There are a spread of Y–Ge bond distances ranging from 2.96–3.13 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Y–Rh bond lengths are 3.35 Å. There are a spread of Y–Ge bond distances ranging from 3.25–3.35 Å. Rh is bonded in a 5-coordinate geometry to five Y and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Y, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Y and two equivalent Rh atoms.
DOI: 10.17188/1758477
title: Materials Data on Tm2Mo2C3 by Materials Project

description: Tm2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded to five C4- atoms to form distorted TmC5 square pyramids that share corners with two equivalent TmC5 square pyramids, corners with seven equivalent MoC4 trigonal pyramids, edges with five equivalent TmC5 square pyramids, and edges with three equivalent MoC4 trigonal pyramids. There are a spread of Tm–C bond distances ranging from 2.39–2.55 Å. Mo3+ is bonded to four C4- atoms to form MoC4 trigonal pyramids that share corners with seven equivalent TmC5 square pyramids, corners with three equivalent MoC4 trigonal pyramids, edges with three equivalent TmC5 square pyramids, and edges with two equivalent MoC4 trigonal pyramids. There are a spread of Mo–C bond distances ranging from 2.04–2.13 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Tm3+ and two equivalent Mo3+ atoms to form CTm4Mo2 octahedra that share corners with twelve equivalent CTm3Mo3 octahedra, edges with two equivalent CTm4Mo2 octahedra, and faces with two equivalent CTm3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. In the second C4- site, C4- is bonded to three equivalent Tm3+ and three equivalent Mo3+ atoms to form CTm3Mo3 octahedra that share corners with six equivalent CTm4Mo2 octahedra, edges with six equivalent CTm3Mo3 octahedra, and a faceface with one CTm4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°.
DOI: 10.17188/1758478
title: Materials Data on Li2V2Sn(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: 10.17188/1758479
title: Materials Data on La(Tl3Te2)3 by Materials Project

description: Tl9LaTe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. La3+ is bonded to six Te2- atoms to form LaTe6 octahedra that share corners with six equivalent TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are two shorter (3.25 Å) and four longer (3.28 Å) La–Te bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.26–3.72 Å. In the second Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent LaTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are four shorter (3.51 Å) and two longer (3.56 Å) Tl–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to one La3+ and seven Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to one La3+ and nine Tl1+ atoms.
DOI: 10.17188/1758480
title: Materials Data on Zr2TcRu by Materials Project

description: Zr2TcRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcRu ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Tc and one Ru atom. The Zr–Tc bond length is 2.31 Å. The Zr–Ru bond length is 2.29 Å. Tc is bonded in a linear geometry to two equivalent Zr atoms. Ru is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1758482
title: Materials Data on TbCu2Ni3 by Materials Project

description: TbNi3Cu2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to twelve equivalent Ni and six equivalent Cu atoms. All Tb–Ni bond lengths are 3.17 Å. All Tb–Cu bond lengths are 2.85 Å. Ni is bonded to four equivalent Tb, four equivalent Ni, and four equivalent Cu atoms to form a mixture of edge, corner, and face-sharing NiTb4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. All Ni–Cu bond lengths are 2.44 Å. Cu is bonded in a 12-coordinate geometry to three equivalent Tb and six equivalent Ni atoms.
DOI: 10.17188/1758483
title: Materials Data on CsRb2SbF6 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