cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750450
title: Materials Data on Ce(ZnAu2)2 by Materials Project

description: Ce(Au2Zn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Au atoms to form a mixture of distorted edge and face-sharing CeAu12 cuboctahedra. There are four shorter (3.02 Å) and eight longer (3.35 Å) Ce–Au bond lengths. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ce, four Au, and four equivalent Zn atoms. There are two shorter (2.80 Å) and two longer (2.89 Å) Au–Au bond lengths. All Au–Zn bond lengths are 2.89 Å. In the second Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ce, four Au, and four equivalent Zn atoms. There are two shorter (2.80 Å) and two longer (2.89 Å) Au–Au bond lengths. All Au–Zn bond lengths are 2.89 Å. In the third Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ce, four Au, and four equivalent Zn atoms. Both Au–Au bond lengths are 2.89 Å. All Au–Zn bond lengths are 2.89 Å. In the fourth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ce, four Au, and four equivalent Zn atoms. Both Au–Au bond lengths are 2.80 Å. All Au–Zn bond lengths are 2.89 Å. In the fifth Au site, Au is bonded in a 11-coordinate geometry to three equivalent Ce, four Au, and four equivalent Zn atoms. The Au–Au bond length is 2.80 Å. All Au–Zn bond lengths are 2.89 Å. Zn is bonded in a 10-coordinate geometry to eight Au and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.70 Å.
DOI: 10.17188/1750451
title: Materials Data on Fe2O3 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: 10.17188/1750452
title: Materials Data on Ga2RuPt by Materials Project

description: RuPtGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RuPtGa2 ribbons oriented in the (1, 0, 0) direction. Ru is bonded in a linear geometry to two equivalent Ga atoms. Both Ru–Ga bond lengths are 2.47 Å. Pt is bonded in a linear geometry to two equivalent Ga atoms. Both Pt–Ga bond lengths are 2.39 Å. Ga is bonded in a linear geometry to one Ru and one Pt atom.
DOI: 10.17188/1750453
title: Materials Data on Mg2ClO7 by Materials Project

description: Mg2O7Cl crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Mg2O7Cl ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one OMg3O trigonal pyramid and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.41 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.23 Å. There are seven inequivalent O sites. In the first O site, O is bonded to three Mg and one O atom to form distorted OMg3O trigonal pyramids that share a cornercorner with one MgO6 octahedra and an edgeedge with one OMg3O trigonal pyramid. The corner-sharing octahedral tilt angles are 109°. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.56 Å. In the third O site, O is bonded in a 2-coordinate geometry to two Mg and one O atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Mg and one O atom. In the fifth O site, O is bonded in a water-like geometry to one Mg and one Cl atom. The O–Cl bond length is 1.63 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1750454
title: Materials Data on UGa5Pt by Materials Project

description: UPtGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form distorted UGa12 cuboctahedra that share corners with four equivalent UGa12 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (3.08 Å) U–Ga bond lengths. Pt is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pt–Ga bond lengths are 2.60 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight equivalent Ga atoms to form GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.96 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Pt, and two equivalent Ga atoms.
DOI: 10.17188/1750455
title: Materials Data on Li2VF4 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: 10.17188/1750456
title: Materials Data on Li4(NiO2)7 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: 10.17188/1750457
title: Materials Data on Mn12O5F19 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: 10.17188/1750458
title: Materials Data on Na4Eu(GeSe3)2 by Materials Project

description: Na4Eu(GeSe3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent EuSe6 octahedra, edges with two equivalent EuSe6 octahedra, and edges with eight NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Na–Se bond distances ranging from 3.05–3.12 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent EuSe6 octahedra, edges with two equivalent EuSe6 octahedra, and edges with eight NaSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Na–Se bond distances ranging from 3.03–3.12 Å. In the third Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent EuSe6 octahedra, edges with two equivalent EuSe6 octahedra, and edges with eight NaSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Na–Se bond distances ranging from 3.04–3.18 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six NaSe6 octahedra, edges with three equivalent EuSe6 octahedra, and edges with six NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (3.13 Å) and two longer (3.14 Å) Na–Se bond lengths. Eu2+ is bonded to six Se2- atoms to form EuSe6 octahedra that share corners with six NaSe6 octahedra and edges with nine NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (3.11 Å) and four longer (3.12 Å) Eu–Se bond lengths. Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+, one Eu2+, and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa4EuGe octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the second Se2- site, Se2- is bonded to four Na1+, one Eu2+, and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa4EuGe octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the third Se2- site, Se2- is bonded to four Na1+, one Eu2+, and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa4EuGe octahedra. The corner-sharing octahedra tilt angles range from 0–88°.
DOI: 10.17188/1750459
title: Materials Data on Ga3As by Materials Project

description: Ga3As is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga is bonded to eight equivalent Ga and four equivalent As atoms to form distorted GaGa8As4 cuboctahedra that share corners with twelve equivalent GaGa8As4 cuboctahedra, edges with eight equivalent AsGa12 cuboctahedra, edges with sixteen equivalent GaGa8As4 cuboctahedra, faces with four equivalent AsGa12 cuboctahedra, and faces with fourteen equivalent GaGa8As4 cuboctahedra. All Ga–Ga bond lengths are 3.05 Å. All Ga–As bond lengths are 3.05 Å. As is bonded to twelve equivalent Ga atoms to form AsGa12 cuboctahedra that share corners with twelve equivalent AsGa12 cuboctahedra, edges with twenty-four equivalent GaGa8As4 cuboctahedra, faces with six equivalent AsGa12 cuboctahedra, and faces with twelve equivalent GaGa8As4 cuboctahedra.
DOI: 10.17188/1750460
title: Materials Data on UPb2 by Materials Project

description: UPb2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to two equivalent U and seven Pb atoms. Both U–U bond lengths are 2.49 Å. There are a spread of U–Pb bond distances ranging from 3.32–3.58 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 3-coordinate geometry to four equivalent U and four equivalent Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.29–3.38 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to three equivalent U and four equivalent Pb atoms.
DOI: 10.17188/1750461
title: Materials Data on Sr2YbGaCu2O7 by Materials Project

description: Sr2YbCu2GaO7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.07 Å. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.40–2.46 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.43 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Yb3+, and two equivalent Cu2+ atoms to form distorted OSr2Yb2Cu2 octahedra that share corners with four equivalent OSr2Yb2Cu2 octahedra, corners with two equivalent OSr2Ga2 tetrahedra, and faces with two equivalent OSr2Yb2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with four equivalent OSr2Yb2Cu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Yb3+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1750462
title: Materials Data on YHoHg2 by Materials Project

description: HoYHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ho–Hg bond lengths are 3.22 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Y–Hg bond lengths are 3.22 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Y atoms.
DOI: 10.17188/1750463
title: Materials Data on NaCeHg2 by Materials Project

description: NaCeHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Na–Hg bond lengths are 3.28 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ce–Hg bond lengths are 3.28 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ce atoms.
DOI: 10.17188/1750465
title: Materials Data on Li6TiFe3(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: 10.17188/1750466
title: Materials Data on Th(BOs)2 by Materials Project

description: Th(BOs)2 crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four thorium molecules and eight BOs clusters. In each BOs cluster, Os2- is bonded in a single-bond geometry to one B atom. The Os–B bond length is 1.78 Å. B is bonded in a single-bond geometry to one Os2- atom.
DOI: 10.17188/1750467
title: Materials Data on LaYbAl4 by Materials Project

description: YbLaAl4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Al atoms. All Yb–Al bond lengths are 3.34 Å. La is bonded in a 12-coordinate geometry to twelve equivalent Al atoms. All La–Al bond lengths are 3.34 Å. Al is bonded to three equivalent Yb, three equivalent La, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlLa3Yb3Al6 cuboctahedra. All Al–Al bond lengths are 2.85 Å.
DOI: 10.17188/1750468
title: Materials Data on Li2CuO2 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: 10.17188/1750469
title: Materials Data on Sm2As3Au by Materials Project

description: (AsSm)2AuAs crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one arsenic molecule, one gold molecule, and two samarium arsenide molecules.
DOI: 10.17188/1750470
title: Materials Data on Nb4Rh2C by Materials Project

description: Nb4Rh2C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Nb–Rh bond lengths are 2.63 Å. In the second Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Rh and two equivalent C atoms. Both Nb–Rh bond lengths are 2.77 Å. Both Nb–C bond lengths are 2.23 Å. Rh is bonded in a 12-coordinate geometry to six Nb atoms. C is bonded to six equivalent Nb atoms to form corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 36°.
DOI: 10.17188/1750471
title: Materials Data on Li2VSiO5 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: 10.17188/1750472
title: Materials Data on Li2MnP2O7 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: 10.17188/1750474
title: Materials Data on RbFeCl3 by Materials Project

description: RbFeCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent FeCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, and faces with six equivalent FeCl6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are six shorter (3.50 Å) and six longer (3.69 Å) Rb–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent FeCl6 octahedra. All Fe–Cl bond lengths are 2.32 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1750475
title: Materials Data on Zr2Cr2F3 by Materials Project

description: Zr2Cr2F3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Zr2Cr2F3 sheet oriented in the (2, 0, -1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a bent 120 degrees geometry to two F atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Zr–F bond lengths. In the second Zr site, Zr is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Zr–F bond distances ranging from 2.16–2.48 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.45 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two F atoms. Both Cr–F bond lengths are 2.02 Å. In the second Cr site, Cr is bonded in a single-bond geometry to one F atom. The Cr–F bond length is 2.11 Å. In the third Cr site, Cr is bonded in a 2-coordinate geometry to three F atoms. There are two shorter (2.38 Å) and one longer (2.62 Å) Cr–F bond lengths. There are four inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Zr and one Cr atom. In the second F site, F is bonded in a distorted trigonal planar geometry to one Zr and two Cr atoms. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Zr and one Cr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Zr and one Cr atom.
DOI: 10.6080/k0hh6h8v
title: Recordings from ventral pallidum neurons in male rats undergoing fear discrimination
title: CRCNS.org bf-3

description: These data were collected from the ventral pallidum of 14 adult male Long Evans rats using 16 wire drivable microelectrode bundles. Data include 435 single units recorded from 194 behavior sessions. Fear discrimination sessions consisted of 16 trials with a mean inter-trial interval of 3.5 min. Auditory cues were 10 s in duration and consisted of repeating motifs of a broadband click, phaser, or trumpet. Each cue was associated with a unique probability of foot shock (0.5 mA, 0.5 s): danger, p = 1.00; uncertainty, p = 0.25; and safety, p = 0.00. Auditory identity was counterbalanced across rats. Foot shock was administered 2 s following the termination of the auditory cue on danger and uncertainty shock trials. The order of trial type presentation was randomly determined by the behavioral program, and differed for each rat, each session. The microelectrode bundle was advanced in ~84 μm steps every other day to record from new units during the following session. For three of the fourteen rats, the electrode bundle was centered at +0.36 mm from bregma, for six of the fourteen rats, the electrode bundle was centered at 0.00 mm from bregma, and the other five rats had electrodes centered at -0.36 mm from bregma. Data included are the result of spike sorting. Sample scripts used to visualize firing and behavior data from our main data file have been provided. These data have been published in Communications Biology and the complete methods are available with that publication.
DOI: 10.17188/1750476
title: Materials Data on Li5FeHO4 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: 10.17188/1750478
title: Materials Data on SrO6 by Materials Project

description: SrO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.75 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one O atom. In the third O site, O is bonded in a water-like geometry to one Sr and one O atom. The O–O bond length is 1.29 Å.