cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681563
title: Materials Data on Mg16Al12O by Materials Project

description: Mg16Al12O crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, five Al, and one O atom. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.37 Å. The Mg–O bond length is 2.03 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three Mg and six Al atoms. There are one shorter (3.01 Å) and two longer (3.13 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.93–3.18 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.11 Å) and two longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.18 Å. In the fourth Mg site, Mg is bonded in a single-bond geometry to six equivalent Al and one O atom. All Mg–Al bond lengths are 2.85 Å. The Mg–O bond length is 1.99 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.85–3.01 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.72 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Both Al–Al bond lengths are 2.83 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.80 Å) and one longer (2.87 Å) Al–Al bond lengths. O is bonded in a tetrahedral geometry to four Mg atoms.
DOI: 10.17188/1681566
title: Materials Data on SrIrO3 by Materials Project

description: SrIrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.83 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are two shorter (2.04 Å) and four longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Ir4+ atoms.
DOI: 10.17188/1681567
title: Materials Data on InGaPd2 by Materials Project

description: Pd2InGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2InGa ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one In and one Ga atom. The Pd–In bond length is 2.61 Å. The Pd–Ga bond length is 2.36 Å. In is bonded in a linear geometry to two equivalent Pd atoms. Ga is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1681568
title: Materials Data on KAlCO5 by Materials Project

description: KAlCO5 crystallizes in the orthorhombic Cmcm 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 2.89–3.00 Å. Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There is four shorter (1.86 Å) and two longer (1.97 Å) Al–O bond length. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one C atom. In the third O site, O is bonded in a distorted water-like geometry to one K and two equivalent Al atoms.
DOI: 10.17188/1681569
title: Materials Data on CeGaSi by Materials Project

description: CeGaSi is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded to six equivalent Ga and six equivalent Si atoms to form a mixture of face and edge-sharing CeGa6Si6 cuboctahedra. All Ce–Ga bond lengths are 3.25 Å. There are two shorter (3.11 Å) and four longer (3.15 Å) Ce–Si bond lengths. Ga is bonded in a 1-coordinate geometry to six equivalent Ce, two equivalent Ga, and one Si atom. Both Ga–Ga bond lengths are 2.44 Å. The Ga–Si bond length is 2.41 Å. Si is bonded in a 9-coordinate geometry to six equivalent Ce, one Ga, and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å.
DOI: 10.6084/m9.figshare.13672873
title: COG_DEM_DATA.xlsx

description: The data included in this dataset is related to a study of Huntington, the objective of this study is to identify brain regions associated with planning deficits in HD patients at an early clinical stage.
DOI: 10.17188/1681570
title: Materials Data on Ca2CoTeO6 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.13672873.v2
title: COG_DEM_DATA.xlsx

description: The data included in this dataset is related to a study of Huntington, the objective of this study is to identify brain regions associated with planning deficits in HD patients at an early clinical stage.
DOI: 10.17188/1681572
title: Materials Data on GaN 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: 10.17188/1681573
title: Materials Data on Er2BPd6 by Materials Project

description: Er2Pd6B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Pd atoms to form ErPd12 cuboctahedra that share corners with twelve equivalent ErPd12 cuboctahedra, faces with six equivalent ErPd12 cuboctahedra, and faces with four equivalent BPd6 octahedra. There are a spread of Er–Pd bond distances ranging from 2.89–3.03 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted single-bond geometry to four equivalent Er and one B atom. The Pd–B bond length is 2.10 Å. In the second Pd site, Pd is bonded to four equivalent Er and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing PdEr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pd–B bond lengths are 2.14 Å. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Er atoms. B is bonded to six Pd atoms to form BPd6 octahedra that share corners with four equivalent BPd6 octahedra and faces with eight equivalent ErPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1681574
title: Materials Data on KRbMg6O7 by Materials Project

description: RbKMg6O7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.60 Å) and one longer (3.28 Å) Rb–O bond lengths. K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.45 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with eight MgO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 2.00–2.39 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with four equivalent MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.15 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.59 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with two equivalent MgO6 octahedra, and edges with six MgO5 square pyramids. There are one shorter (2.07 Å) and four longer (2.15 Å) Mg–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 square pyramids that share corners with five OMg5 square pyramids and edges with four equivalent OMg6 octahedra. In the second O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 square pyramids that share corners with five OMg5 square pyramids, edges with four equivalent OMg6 octahedra, and edges with four equivalent ORbMg5 square pyramids. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 square pyramids that share corners with four equivalent ORbMg5 square pyramids, edges with four equivalent OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, two equivalent K1+, and one Mg2+ atom. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with four equivalent OMg6 octahedra, and edges with six OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°.
DOI: 10.17188/1681575
title: Materials Data on FeSb3(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1681576
title: Materials Data on Mn3Fe3O8 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: 10.17188/1681578
title: Materials Data on Li2YGa by Materials Project

description: Li2YGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2YGa ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Y and one Ga atom. The Li–Y bond length is 3.09 Å. The Li–Ga bond length is 2.71 Å. Y is bonded in a linear geometry to two equivalent Li atoms. Ga is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1681579
title: Materials Data on Li3P2WO9 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: 10.17188/1681580
title: Materials Data on LiMg2 by Materials Project

description: LiMg2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to six equivalent Mg atoms to form distorted LiMg6 cuboctahedra that share corners with twenty-four equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiMg6 cuboctahedra, edges with twelve equivalent MgLi3Mg9 cuboctahedra, and faces with two equivalent MgLi3Mg9 cuboctahedra. All Li–Mg bond lengths are 3.06 Å. Mg is bonded to three equivalent Li and nine equivalent Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with twelve equivalent LiMg6 cuboctahedra, corners with twelve equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiMg6 cuboctahedra, edges with twelve equivalent MgLi3Mg9 cuboctahedra, a faceface with one LiMg6 cuboctahedra, and faces with thirteen equivalent MgLi3Mg9 cuboctahedra. There are three shorter (3.13 Å) and six longer (3.19 Å) Mg–Mg bond lengths.
DOI: 10.17188/1681581
title: Materials Data on HfInNi2 by Materials Project

description: HfNi2In crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and two equivalent In atoms. All Hf–Ni bond lengths are 2.67 Å. Both Hf–In bond lengths are 3.10 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent In atoms. All Ni–In bond lengths are 2.85 Å. In is bonded in a 8-coordinate geometry to two equivalent Hf and eight equivalent Ni atoms.
DOI: 10.17188/1681583
title: Materials Data on C3OF2 by Materials Project

description: CO(CF)2 is alpha oxygen-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoromethane molecules and four formaldehyde molecules.
DOI: 10.17188/1681584
title: Materials Data on LiAl2H6BrO6 by Materials Project

description: LiAl2(HO)6Br crystallizes in the hexagonal P6_3/mcm space group. The structure is two-dimensional and consists of two hydrobromic acid molecules and two LiAl2(HO)6 sheets oriented in the (0, 0, 1) direction. In each LiAl2(HO)6 sheet, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share edges with six equivalent AlO6 octahedra. All Li–O bond lengths are 2.15 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent AlO6 octahedra. All Al–O bond lengths are 1.92 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Al3+, and one H1+ atom.
DOI: 10.17188/1681585
title: Materials Data on Sr2CrWO6 by Materials Project

description: Sr2CrWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent CrO6 octahedra. All Sr–O bond lengths are 2.83 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.00 Å. Cr2+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one W6+, and one Cr2+ atom.
DOI: 10.17188/1681586
title: Materials Data on BaSrCaMoO6 by Materials Project

description: BaSrCaMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m 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 SrO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent MoO6 octahedra. All Ba–O bond lengths are 2.99 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent MoO6 octahedra. All Sr–O bond lengths are 2.99 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent MoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.27 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent CaO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Ca2+, and one Mo6+ atom.
DOI: 10.17188/1681587
title: Materials Data on GaNi2BO5 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: 10.17188/1681589
title: Materials Data on K3GdCl6 by Materials Project

description: K3GdCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.05–3.69 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.28–3.90 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.67 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.67–2.70 Å. In the second Gd3+ site, Gd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.63–2.71 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one Gd3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five K1+ and one Gd3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Gd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom.
DOI: 10.17188/1681590
title: Materials Data on Mg(InS2)2 by Materials Project

description: MgIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six InS6 octahedra and edges with three InS6 octahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Mg–S bond distances ranging from 2.43–2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent InS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four InS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of In–S bond distances ranging from 2.59–2.71 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with eight InS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent InS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of In–S bond distances ranging from 2.58–2.84 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three In3+ atoms to form distorted corner-sharing SMgIn3 tetrahedra.
DOI: 10.17188/1681591
title: Materials Data on NaS2N(O2F)2 by Materials Project

description: NaN(SO2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one NaS2(O2F)2 framework. In the NaS2(O2F)2 framework, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.91 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.43 Å) and one longer (1.45 Å) S–O bond length. The S–F bond length is 1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1681592
title: Materials Data on LiVPO4 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