cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736494
title: Materials Data on CsPr(NbBr3)6 by Materials Project

description: CsPr(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.08 Å) and six longer (4.21 Å) Cs–Br bond lengths. Pr3+ is bonded to six equivalent Br1- atoms to form PrBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Pr–Br bond lengths are 2.95 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one PrBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Br bond distances ranging from 2.61–2.96 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Pr3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.
DOI: 10.17188/1736495
title: Materials Data on Li2Mn3P9O28 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: 10.17188/1736496
title: Materials Data on LaYFe2(AsO)2 by Materials Project

description: LaYFe2(AsO)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All La–As bond lengths are 3.40 Å. All La–O bond lengths are 2.40 Å. Y3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Y–As bond lengths are 3.43 Å. All Y–O bond lengths are 2.29 Å. Fe2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.60 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Fe2+ atoms. O2- is bonded to two equivalent La3+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OLa2Y2 tetrahedra.
DOI: 10.17188/1736497
title: Materials Data on ThUAl6 by Materials Project

description: UThAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to twelve Al atoms to form distorted UAl12 cuboctahedra that share corners with six equivalent UAl12 cuboctahedra, faces with two equivalent UAl12 cuboctahedra, and faces with six equivalent ThAl12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.19 Å) U–Al bond lengths. Th is bonded to twelve Al atoms to form distorted ThAl12 cuboctahedra that share corners with six equivalent ThAl12 cuboctahedra, faces with two equivalent ThAl12 cuboctahedra, and faces with six equivalent UAl12 cuboctahedra. There are six shorter (3.11 Å) and six longer (3.19 Å) Th–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, two equivalent Th, and six Al atoms. There are four shorter (2.81 Å) and two longer (2.85 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent U, two equivalent Th, and six Al atoms. Both Al–Al bond lengths are 2.75 Å.
DOI: 10.17188/1736498
title: Materials Data on Nd(PRh)2 by Materials Project

description: Nd(RhP)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Rh and eight P atoms. There are four shorter (3.20 Å) and four longer (3.24 Å) Nd–Rh bond lengths. There are four shorter (3.13 Å) and four longer (3.17 Å) Nd–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent P atoms. All Rh–P bond lengths are 2.48 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Nd and five P atoms. There are four shorter (2.35 Å) and one longer (2.39 Å) Rh–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Nd and five Rh atoms.
DOI: 10.17188/1736499
title: Materials Data on Na3HoBr6 by Materials Project

description: Na3HoBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent HoBr6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Na–Br bond distances ranging from 2.91–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 2.99–3.69 Å. Ho3+ is bonded to six Br1- atoms to form HoBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Ho–Br bond distances ranging from 2.78–2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Na1+ and one Ho3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Ho trigonal pyramids. In the second Br1- site, Br1- is bonded to three Na1+ and one Ho3+ atom to form a mixture of distorted edge and corner-sharing BrNa3Ho trigonal pyramids. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Ho3+ atom.
DOI: 10.17188/1736500
title: Materials Data on ZrTaMn2 by Materials Project

description: ZrTaMn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrTaMn2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Mn atoms. Both Zr–Mn bond lengths are 2.52 Å. Ta is bonded in a linear geometry to two equivalent Mn atoms. Both Ta–Mn bond lengths are 2.38 Å. Mn is bonded in a linear geometry to one Zr and one Ta atom.
DOI: 10.17188/1736501
title: Materials Data on KRb2Mo(OF)3 by Materials Project

description: Rb2KMoO3F3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Rb1+ is bonded to six O2- and six F1- atoms to form distorted RbO6F6 cuboctahedra that share corners with twelve equivalent RbO6F6 cuboctahedra, faces with six equivalent RbO6F6 cuboctahedra, faces with four equivalent KO3F3 octahedra, and faces with four equivalent MoO3F3 octahedra. There are a spread of Rb–O bond distances ranging from 3.10–3.49 Å. There are a spread of Rb–F bond distances ranging from 3.19–3.27 Å. K1+ is bonded to three O2- and three F1- atoms to form KO3F3 octahedra that share corners with six equivalent MoO3F3 octahedra and faces with eight equivalent RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.68 Å) and one longer (2.72 Å) K–O bond lengths. There are one shorter (2.54 Å) and two longer (2.55 Å) K–F bond lengths. Mo6+ is bonded to three O2- and three F1- atoms to form MoO3F3 octahedra that share corners with six equivalent KO3F3 octahedra and faces with eight equivalent RbO6F6 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There is one shorter (1.78 Å) and two longer (1.83 Å) Mo–O bond length. There are two shorter (2.03 Å) and one longer (2.24 Å) Mo–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one K1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one K1+, and one Mo6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Mo6+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Mo6+ atom.
DOI: 10.17188/1736502
title: Materials Data on Na3FePCO7 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: 10.17188/1736503
title: Materials Data on BaInCu3Se4 by Materials Project

description: BaCu3InSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent Se2- atoms to form BaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 2.99 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.68 Å. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All In–Se bond lengths are 2.52 Å. Se2- is bonded to one Ba2+, three equivalent Cu1+, and one In3+ atom to form a mixture of distorted edge and corner-sharing SeBaInCu3 trigonal bipyramids.
DOI: 10.17188/1736504
title: Materials Data on U2Mn3Si by Materials Project

description: U2Mn3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent U, nine equivalent Mn, and three equivalent Si atoms. There are one shorter (2.72 Å) and three longer (3.20 Å) U–U bond lengths. There are six shorter (2.91 Å) and three longer (2.92 Å) U–Mn bond lengths. All U–Si bond lengths are 3.03 Å. Mn is bonded to six equivalent U, four equivalent Mn, and two equivalent Si atoms to form distorted MnU6Mn4Si2 cuboctahedra that share corners with four equivalent SiU6Mn6 cuboctahedra, corners with fourteen equivalent MnU6Mn4Si2 cuboctahedra, edges with six equivalent MnU6Mn4Si2 cuboctahedra, faces with six equivalent SiU6Mn6 cuboctahedra, and faces with twelve equivalent MnU6Mn4Si2 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.61 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.46 Å. Si is bonded to six equivalent U and six equivalent Mn atoms to form distorted SiU6Mn6 cuboctahedra that share corners with twelve equivalent MnU6Mn4Si2 cuboctahedra, edges with six equivalent SiU6Mn6 cuboctahedra, faces with two equivalent SiU6Mn6 cuboctahedra, and faces with eighteen equivalent MnU6Mn4Si2 cuboctahedra.
DOI: 10.17188/1736505
title: Materials Data on Cs2LiCr3F12 by Materials Project

description: Cs2LiCr3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are three shorter (3.13 Å) and three longer (3.31 Å) Cs–F bond lengths. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 43–71°. All Li–F bond lengths are 2.10 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is two shorter (1.91 Å) and four longer (1.97 Å) Cr–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Li1+, and one Cr3+ atom.
DOI: 10.17188/1736506
title: Materials Data on Cs3SmCl6 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: 10.17188/1736507
title: Materials Data on KMgBO3 by Materials Project

description: KMgBO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.79 Å) and three longer (2.84 Å) K–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form distorted corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (2.12 Å) and three longer (2.17 Å) Mg–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Mg2+, and one B3+ atom.
DOI: 10.17188/1736508
title: Materials Data on Y6InCo2 by Materials Project

description: Y6Co2In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.84 Å) and one longer (3.23 Å) Y–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.36 Å) Y–In bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.93 Å) and one longer (3.29 Å) Y–Co bond lengths. There are one shorter (3.27 Å) and one longer (3.66 Å) Y–In bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.78 Å) and two longer (2.87 Å) Y–Co bond lengths. The Y–In bond length is 3.44 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.42 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.23 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Y atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Y atoms.
DOI: 10.17188/1736509
title: Materials Data on Y2FeN3 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: 10.25318/1410038001-eng
title: Labour force characteristics, three-month moving average, seasonally adjusted

description: Number of persons in the labour force (employment and unemployment), unemployment rate, participation rate and employment rate by census metropolitan area. Data are presented for 12 months earlier, previous month and current month, as well as year-over-year and month-to-month level change and percentage change. Data are also available for the standard error of the estimate, the standard error of the month-to-month change and the standard error of the year-over-year change.
DOI: 10.17188/1736511
title: Materials Data on Li5Fe2Cu3O10 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: 10.17188/1736512
title: Materials Data on Zr11Os4 by Materials Project

description: Zr11Os4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Zr6Os clusters and one Zr16Os7 framework. In each Zr6Os cluster, Zr is bonded in a single-bond geometry to one Os atom. The Zr–Os bond length is 2.72 Å. Os is bonded in an octahedral geometry to six equivalent Zr atoms. In the Zr16Os7 framework, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four Os atoms to form a mixture of distorted edge and corner-sharing ZrOs4 tetrahedra. There are one shorter (2.74 Å) and three longer (3.00 Å) Zr–Os bond lengths. In the second Zr site, Zr is bonded in a trigonal planar geometry to three equivalent Os atoms. All Zr–Os bond lengths are 2.76 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eight Zr atoms.
DOI: 10.17188/1736513
title: Materials Data on MnBe2Ru by Materials Project

description: Be2MnRu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2MnRu ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Mn and one Ru atom. The Be–Mn bond length is 2.41 Å. The Be–Ru bond length is 2.10 Å. Mn is bonded in a linear geometry to two equivalent Be atoms. Ru is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1736514
title: Materials Data on Y3BeCrS7 by Materials Project

description: BeY3CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded to four S2- atoms to form BeS4 tetrahedra that share corners with six equivalent YS7 pentagonal bipyramids and edges with three equivalent YS7 pentagonal bipyramids. All Be–S bond lengths are 2.10 Å. Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, corners with six equivalent YS7 pentagonal bipyramids, corners with two equivalent BeS4 tetrahedra, an edgeedge with one CrS6 octahedra, edges with four equivalent YS7 pentagonal bipyramids, an edgeedge with one BeS4 tetrahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Y–S bond distances ranging from 2.67–2.98 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with three equivalent YS7 pentagonal bipyramids, edges with three equivalent YS7 pentagonal bipyramids, faces with two equivalent CrS6 octahedra, and faces with three equivalent YS7 pentagonal bipyramids. There are three shorter (2.39 Å) and three longer (2.45 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Y3+ and two equivalent Cr3+ atoms to form a mixture of distorted edge, corner, and face-sharing SY3Cr2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent Y3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent Y3+ atoms.
DOI: 10.17188/1736515
title: Materials Data on LaPd2Pb by Materials Project

description: LaPd2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaPd2Pb ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Pd atoms. Both La–Pd bond lengths are 2.35 Å. Pd is bonded in a linear geometry to one La and one Pb atom. The Pd–Pb bond length is 2.71 Å. Pb is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1736516
title: Materials Data on Ba4Al(IrO5)2 by Materials Project

description: Ba4Ir2AlO10 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.15 Å. There are two inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.00–2.07 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.95–2.10 Å. Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.79–2.35 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir+4.50+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+4.50+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ir+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ir+4.50+, and one Al3+ atom. In the sixth O2- site, O2- is bonded to four Ba2+, one Ir+4.50+, and one Al3+ atom to form distorted OBa4AlIr octahedra that share corners with three OBa4AlIr octahedra and edges with two equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the seventh O2- site, O2- is bonded to four Ba2+ and two Ir+4.50+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1736517
title: Materials Data on LiMn2(BO3)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: 10.17188/1736518
title: Materials Data on VO2F 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