cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726623
title: Materials Data on AsRhS by Materials Project

description: RhAsS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form RhAs3S3 octahedra that share corners with twelve equivalent RhAs3S3 octahedra, corners with three equivalent AsRh3S tetrahedra, and corners with three equivalent SAsRh3 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Rh–As bond lengths are 2.46 Å. All Rh–S bond lengths are 2.43 Å. As1- is bonded to three equivalent Rh3+ and one S2- atom to form distorted AsRh3S tetrahedra that share corners with three equivalent RhAs3S3 octahedra, corners with six equivalent AsRh3S tetrahedra, and corners with nine equivalent SAsRh3 tetrahedra. The corner-sharing octahedral tilt angles are 77°. The As–S bond length is 2.33 Å. S2- is bonded to three equivalent Rh3+ and one As1- atom to form SAsRh3 tetrahedra that share corners with three equivalent RhAs3S3 octahedra, corners with six equivalent SAsRh3 tetrahedra, and corners with nine equivalent AsRh3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.
DOI: 10.17188/1726624
title: Materials Data on Li16Fe4SiO16 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: 10.17188/1726625
title: Materials Data on Ga2Ag2TeSe3 by Materials Project

description: Ag2Ga2TeSe3 is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to one Te2- and three Se2- atoms to form AgTeSe3 tetrahedra that share corners with four equivalent AgTeSe3 tetrahedra and corners with eight equivalent GaTeSe3 tetrahedra. The Ag–Te bond length is 2.75 Å. There are a spread of Ag–Se bond distances ranging from 2.67–2.71 Å. Ga3+ is bonded to one Te2- and three Se2- atoms to form GaTeSe3 tetrahedra that share corners with four equivalent GaTeSe3 tetrahedra and corners with eight equivalent AgTeSe3 tetrahedra. The Ga–Te bond length is 2.64 Å. There are two shorter (2.47 Å) and one longer (2.48 Å) Ga–Se bond lengths. Te2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form TeGa2Ag2 tetrahedra that share corners with twelve SeGa2Ag2 tetrahedra. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SeGa2Ag2 tetrahedra that share corners with four equivalent TeGa2Ag2 tetrahedra and corners with eight equivalent SeGa2Ag2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form SeGa2Ag2 tetrahedra that share corners with four equivalent TeGa2Ag2 tetrahedra and corners with eight SeGa2Ag2 tetrahedra.
DOI: 10.17188/1726626
title: Materials Data on Zr2Cr2F3 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: 10.17188/1726628
title: Materials Data on U2PbS5 by Materials Project

description: U2PbS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.73–2.96 Å. In the second U4+ site, U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.68–2.83 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.39 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three U4+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three U4+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent U4+ and two equivalent Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three U4+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1726629
title: Materials Data on Cr4(OF3)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: 10.17188/1726630
title: Materials Data on Li9Mn15O32 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: 10.17188/1726631
title: Materials Data on Li5V3F14 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: 10.17188/1726632
title: Materials Data on Sm3Eu by Materials Project

description: EuSm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded to twelve equivalent Sm atoms to form EuSm12 cuboctahedra that share corners with twelve equivalent EuSm12 cuboctahedra, edges with twenty-four equivalent SmSm8Eu4 cuboctahedra, faces with six equivalent EuSm12 cuboctahedra, and faces with twelve equivalent SmSm8Eu4 cuboctahedra. All Eu–Sm bond lengths are 3.63 Å. Sm is bonded to four equivalent Eu and eight equivalent Sm atoms to form SmSm8Eu4 cuboctahedra that share corners with twelve equivalent SmSm8Eu4 cuboctahedra, edges with eight equivalent EuSm12 cuboctahedra, edges with sixteen equivalent SmSm8Eu4 cuboctahedra, faces with four equivalent EuSm12 cuboctahedra, and faces with fourteen equivalent SmSm8Eu4 cuboctahedra. All Sm–Sm bond lengths are 3.63 Å.
DOI: 10.17188/1726633
title: Materials Data on Li2Mn(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: 10.17188/1726634
title: Materials Data on LiNi6O6F 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: 10.17188/1726635
title: Materials Data on CaHo2(GeO3)4 by Materials Project

description: Ho2CaGe4O12 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.29 Å) and two longer (2.57 Å) Ca–O bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.21 Å) and two longer (2.45 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.42 Å) Ho–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent HoO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Ge–O bond distances ranging from 1.73–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ho3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1726636
title: Materials Data on Yb3Ag by Materials Project

description: Yb3Ag 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 Ag atoms. All Yb–Ag bond lengths are 3.54 Å. Ag is bonded to twelve equivalent Yb atoms to form a mixture of face and corner-sharing AgYb12 cuboctahedra.
DOI: 10.17188/1726637
title: Materials Data on Eu(GaAs)2 by Materials Project

description: Eu(GaAs)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six As3- atoms to form edge-sharing EuAs6 octahedra. There are a spread of Eu–As bond distances ranging from 3.14–3.19 Å. In the second Eu2+ site, Eu2+ is bonded to six As3- atoms to form edge-sharing EuAs6 octahedra. There are two shorter (3.03 Å) and four longer (3.11 Å) Eu–As bond lengths. In the third Eu2+ site, Eu2+ is bonded to six As3- atoms to form edge-sharing EuAs6 octahedra. All Eu–As bond lengths are 3.07 Å. There are four inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.52 Å) and two longer (2.56 Å) Ga–As bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. All Ga–As bond lengths are 2.57 Å. In the third Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.52 Å) and two longer (2.57 Å) Ga–As bond lengths. In the fourth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. All Ga–As bond lengths are 2.55 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three Eu2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsEu3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–78°. In the second As3- site, As3- is bonded to three Eu2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsEu3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–78°. In the third As3- site, As3- is bonded to three Eu2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsEu3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the fourth As3- site, As3- is bonded to three Eu2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsEu3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.
DOI: 10.17188/1726638
title: Materials Data on K4Ta3NbO12 by Materials Project

description: K4Ta3NbO12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TaO6 octahedra. All K–O bond lengths are 2.85 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with five TaO6 octahedra. All K–O bond lengths are 2.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four K1+, one Ta5+, and one Nb5+ atom.
DOI: 10.17188/1726639
title: Materials Data on Ca5W3O14 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: 10.17188/1726640
title: Materials Data on YErCu2 by Materials Project

description: ErYCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Er–Cu bond lengths are 3.00 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Y–Cu bond lengths are 3.00 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Y atoms.
DOI: 10.17188/1726641
title: Materials Data on PtN4(Cl2O)2 by Materials Project

description: PtCl2(N2)2(ClO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hypochlorous acid molecules, four nitrogen molecules, and two platinum(ii) chloride molecules.
DOI: 10.17188/1726642
title: Materials Data on Mn2PC5NO11 by Materials Project

description: Mn2C3PO11C2N crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ch3nc molecules and one Mn2C3PO11 framework. In the Mn2C3PO11 framework, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.28 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.68–2.28 Å. There are three inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.20+ site, C+3.20+ 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. In the third C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and one C+3.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one C+3.20+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+3.20+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Mn2+ and one C+3.20+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Mn2+ and one C+3.20+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one C+3.20+ atom.
DOI: 10.17188/1726643
title: Materials Data on Nb2VFeSe10 by Materials Project

description: FeVNb2Se10 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one FeVNb2Se10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.85 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.79 Å. V2+ is bonded to six Se+1.40- atoms to form distorted VSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.33–2.69 Å. Fe2+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.35–2.47 Å. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent V2+ and one Fe2+ atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one V2+ and two equivalent Fe2+ atoms. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded to three Nb5+ and one V2+ atom to form distorted corner-sharing SeNb3V tetrahedra. In the eighth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to three Nb5+ and one Fe2+ atom. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V2+ atoms. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1726644
title: Materials Data on Rb2ScAgBr6 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: 10.15156/bio/sh1824404.08fu
title: SH1824404.08FU

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: 10.15156/bio/sh1824405.08fu
title: SH1824405.08FU

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: 10.15156/bio/sh456525.07fu
title: SH456525.07FU

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.