cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683116
title: Materials Data on Li3TiNi3O8 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: 10.17188/1683117
title: Materials Data on Na3CoO3 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: 10.17188/1683118
title: Materials Data on ScGaPt by Materials Project

description: ScPtGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Ga atoms. There are a spread of Sc–Pt bond distances ranging from 2.74–3.00 Å. There are a spread of Sc–Ga bond distances ranging from 2.97–3.14 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.54–2.62 Å. Ga is bonded in a 4-coordinate geometry to six equivalent Sc and four equivalent Pt atoms.
DOI: 10.17188/1683119
title: Materials Data on OF2 by Materials Project

description: OF2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four oxygen difluoride molecules. O is bonded in a water-like geometry to two equivalent F atoms. Both O–F bond lengths are 1.43 Å. F is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1683120
title: Materials Data on Eu5Pd2 by Materials Project

description: Eu5Pd2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 2-coordinate geometry to three equivalent Pd atoms. There are a spread of Eu–Pd bond distances ranging from 3.01–3.66 Å. In the second Eu site, Eu is bonded to four equivalent Pd atoms to form distorted edge-sharing EuPd4 trigonal pyramids. There are two shorter (3.10 Å) and two longer (3.14 Å) Eu–Pd bond lengths. In the third Eu site, Eu is bonded in a 3-coordinate geometry to three equivalent Pd atoms. There are a spread of Eu–Pd bond distances ranging from 3.07–3.31 Å. Pd is bonded in a 7-coordinate geometry to eight Eu atoms.
DOI: 10.17188/1683121
title: Materials Data on SiH14(O2F3)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: 10.17188/1683122
title: Materials Data on Yb2MnCoO6 by Materials Project

description: Yb2CoMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.59 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb3+, one Mn2+, and one Co4+ atom to form distorted corner-sharing OYb2MnCo tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb3+, one Mn2+, and one Co4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb3+, one Mn2+, and one Co4+ atom.
DOI: 10.17188/1683123
title: Materials Data on La3Ir by Materials Project

description: La3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two La3Ir sheets oriented in the (0, 0, 1) direction. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to two equivalent Ir atoms. There are one shorter (2.94 Å) and one longer (2.99 Å) La–Ir bond lengths. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.90 Å) and one longer (3.05 Å) La–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to six La atoms.
DOI: 10.17188/1683124
title: Materials Data on Mn8O17 by Materials Project

description: Mn8O17 is beta Vanadium nitride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+4.25+ sites. In the first Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the second Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the third Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. In the fourth Mn+4.25+ site, Mn+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–1.95 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+4.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.25+ and one O2- atom. The O–O bond length is 2.92 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.25+ and one O2- atom. The O–O bond length is 2.93 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+4.25+ and one O2- atom. The O–O bond length is 2.94 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+4.25+ and one O2- atom. The O–O bond length is 2.94 Å. In the ninth O2- site, O2- is bonded in a body-centered cubic geometry to eight O2- atoms.
DOI: 10.17188/1683125
title: Materials Data on Li3CrF6 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: 10.17188/1683126
title: Materials Data on BaLa(CoO3)2 by Materials Project

description: BaLa(CoO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Ba–O bond lengths are 2.77 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All La–O bond lengths are 2.77 Å. Co+3.50+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+3.50+ atoms.
DOI: 10.17188/1683127
title: Materials Data on Ba2CaCu(HgO3)2 by Materials Project

description: Ba2CaCu(HgO3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.01 Å) and four longer (3.07 Å) Ba–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.64 Å. Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.80 Å. Hg2+ is bonded to five O2- atoms to form corner-sharing HgO5 square pyramids. There are four shorter (2.14 Å) and one longer (2.56 Å) Hg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Hg2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Ca2Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–70°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu2+, and one Hg2+ atom.
DOI: 10.17188/1683128
title: Materials Data on K2PSO8 by Materials Project

description: K2PSO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.74–3.07 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fifth O site, O is bonded in a single-bond geometry to two K and one P atom. In the sixth O site, O is bonded in a single-bond geometry to two K and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one S atom.
DOI: 10.17188/1683129
title: Materials Data on Nd4Mn(NiO4)3 by Materials Project

description: Nd4Mn(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.74 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.74 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is four shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. There are three inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are a spread of Ni–O bond distances ranging from 2.03–2.06 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are four shorter (2.03 Å) and two longer (2.04 Å) Ni–O bond lengths. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is four shorter (1.94 Å) and two longer (1.96 Å) Ni–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Mn2+, and one Ni+3.33+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ni+3.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ni+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Mn2+, and one Ni+3.33+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Mn2+, and one Ni+3.33+ atom. In the sixth O2- site, O2- is bonded to two Nd3+ and two Ni+3.33+ atoms to form distorted corner-sharing ONd2Ni2 tetrahedra.
DOI: 10.17188/1683130
title: Materials Data on Y5Al3C4 by Materials Project

description: Y5Al3C4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to two equivalent Al and three C atoms. Both Y–Al bond lengths are 3.11 Å. There are two shorter (2.45 Å) and one longer (2.51 Å) Y–C bond lengths. In the second Y site, Y is bonded to six C atoms to form edge-sharing YC6 octahedra. There are two shorter (2.51 Å) and four longer (2.70 Å) Y–C bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a trigonal planar geometry to three C atoms. All Al–C bond lengths are 2.07 Å. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Y atoms. There are two inequivalent C sites. In the first C site, C is bonded to four Y and two equivalent Al atoms to form a mixture of distorted corner and edge-sharing CY4Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second C site, C is bonded to five Y and one Al atom to form a mixture of corner and edge-sharing CY5Al octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1683132
title: Materials Data on K6Na4Tl13 by Materials Project

description: K6Na4Tl13 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. K is bonded in a 2-coordinate geometry to six equivalent Tl atoms. There are two shorter (3.78 Å) and four longer (4.04 Å) K–Tl bond lengths. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.23 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a cuboctahedral geometry to twelve equivalent Tl atoms. All Tl–Tl bond lengths are 3.31 Å. In the second Tl site, Tl is bonded in a 2-coordinate geometry to three equivalent K, two equivalent Na, and one Tl atom.
DOI: 10.17188/1683133
title: Materials Data on LiFe7(O3F5)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: 10.17188/1683135
title: Materials Data on HoTmO3 by Materials Project

description: TmHoO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Tm–O bond distances ranging from 2.19–2.29 Å. Ho3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Ho3+ atoms to form distorted corner-sharing OHo2Tm2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent Ho3+ atoms.
DOI: 10.17188/1683136
title: Materials Data on NbFe3Co2(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1683137
title: Materials Data on Rb2O3 by Materials Project

description: Rb2O3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.14 Å. There are two inequivalent O sites. In the first O site, O is bonded to six equivalent Rb and one O atom to form a mixture of distorted corner, edge, and face-sharing ORb6O pentagonal bipyramids. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a 5-coordinate geometry to four equivalent Rb and one O atom. The O–O bond length is 1.38 Å.
DOI: 10.17188/1683138
title: Materials Data on BaCaCd2 by Materials Project

description: BaCaCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaCaCd2 ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to two equivalent Cd atoms. Both Ba–Cd bond lengths are 3.65 Å. Ca is bonded in a linear geometry to two equivalent Cd atoms. Both Ca–Cd bond lengths are 3.38 Å. Cd is bonded in a linear geometry to one Ba and one Ca atom.
DOI: 10.17188/1683139
title: Materials Data on K2Al2(SiO4)3 by Materials Project

description: K2Al2(SiO4)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.13 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Al, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Al, and one Si atom.
DOI: 10.17188/1683140
title: Materials Data on NaGa(SeO3)2 by Materials Project

description: NaGa(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.83 Å. Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, one Ga3+, and one Se4+ atom to form a mixture of distorted corner and edge-sharing ONa2GaSe tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one Ga3+, and one Se4+ atom.
DOI: 10.17188/1683141
title: Materials Data on Ca8Ti3Mn5O22 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: 10.6084/m9.figshare.13295831.v3
title: Autism Spectrum Disorder and Asperger Syndrome Question Answering Dataset 1.0

description: A dataset for question-answering used for building an informational Russian language chatbot for the inclusion of people with autism spectrum disorder and Asperger syndrome in particular, based on data from the following website: https://aspergers.ru.