cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744377
title: Materials Data on Sr2FeCoO6 by Materials Project

description: Sr2FeCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.96 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.97 Å) Co–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Fe atoms. In the second O site, O is bonded to four equivalent Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with ten OSr4FeCo octahedra, edges with two equivalent OSr4Co2 octahedra, and faces with eight OSr4FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded to four equivalent Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with fourteen OSr4FeCo octahedra, edges with four equivalent OSr4FeCo octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1744378
title: Materials Data on MgGe3 by Materials Project

description: MgGe3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ge atoms to form a mixture of face and corner-sharing MgGe12 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.10 Å) Mg–Ge bond lengths. Ge is bonded in a 12-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1744379
title: Materials Data on K3AuBr6 by Materials Project

description: K3AuBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Br1- atoms to form distorted KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent AuBr6 octahedra. All K–Br bond lengths are 4.08 Å. In the second K1+ site, K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.11 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.66 Å. Br1- is bonded in a linear geometry to five K1+ and one Au3+ atom.
DOI: 10.17188/1744380
title: Materials Data on PrTl(WO4)2 by Materials Project

description: PrTl(WO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to four O2- atoms to form distorted PrO4 tetrahedra that share corners with two equivalent WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of Pr–O bond distances ranging from 2.32–2.37 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent PrO4 tetrahedra and an edgeedge with one PrO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.84–2.34 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.33 Å. Tl1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Tl1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+, one W6+, and two equivalent Tl1+ atoms.
DOI: 10.17188/1744381
title: Materials Data on Na2W3O10 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: 10.17188/1744382
title: Materials Data on Mo3W(Se3S)2 by Materials Project

description: WSe2(MoSe2)2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; two MoSe2 sheets oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1744383
title: Materials Data on Mg16Al12Fe by Materials Project

description: Mg16FeAl12 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 distorted single-bond geometry to three equivalent Mg, one Fe, and twelve Al atoms. All Mg–Mg bond lengths are 3.11 Å. The Mg–Fe bond length is 2.56 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.22 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (2.97 Å) and two longer (3.01 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.15 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 (2.99 Å) and four longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.96–3.08 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Fe, and five Al atoms. There are two shorter (3.19 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Fe bond length is 3.01 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.09 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.87–3.09 Å. Fe is bonded in a 1-coordinate geometry to four Mg and six equivalent Al atoms. All Fe–Al bond lengths are 2.70 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and two longer (2.74 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Fe, and three Al atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Al–Al bond lengths.
DOI: 10.17188/1744384
title: Materials Data on Li2MnO2F 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: 10.17188/1744385
title: Materials Data on CuPN2 by Materials Project

description: CuPN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent N3- atoms to form distorted CuN4 tetrahedra that share corners with four equivalent CuN4 tetrahedra and corners with eight equivalent PN4 tetrahedra. All Cu–N bond lengths are 2.11 Å. P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with four equivalent PN4 tetrahedra and corners with eight equivalent CuN4 tetrahedra. All P–N bond lengths are 1.66 Å. N3- is bonded to two equivalent Cu1+ and two equivalent P5+ atoms to form distorted corner-sharing NCu2P2 tetrahedra.
DOI: 10.17188/1744386
title: Materials Data on VSeO4 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: 10.17188/1744387
title: Materials Data on EuMg5 by Materials Project

description: Mg5Eu is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted hexagonal planar geometry to six equivalent Mg atoms. All Mg–Mg bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent Eu atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.27 Å. All Mg–Eu bond lengths are 3.73 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Eu atoms to form a mixture of distorted face and corner-sharing MgEu4Mg8 cuboctahedra. There are two shorter (2.98 Å) and four longer (3.23 Å) Mg–Mg bond lengths. All Mg–Eu bond lengths are 3.91 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Eu atoms to form a mixture of distorted face and corner-sharing MgEu2Mg10 cuboctahedra. There are two shorter (3.10 Å) and four longer (3.23 Å) Mg–Mg bond lengths. Both Mg–Eu bond lengths are 3.73 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Eu atoms. There are one shorter (3.47 Å) and two longer (3.53 Å) Mg–Mg bond lengths. There are two shorter (3.72 Å) and one longer (3.74 Å) Mg–Eu bond lengths. Eu is bonded in a 10-coordinate geometry to fourteen Mg atoms.
DOI: 10.17188/1744388
title: Materials Data on VZnN2 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: 10.17188/1744389
title: Materials Data on La2InNi2 by Materials Project

description: La2Ni2In crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.94 Å) and two longer (3.07 Å) La–Ni bond lengths. There are two shorter (3.40 Å) and two longer (3.46 Å) La–In bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent La, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.65 Å. There are one shorter (2.87 Å) and one longer (3.27 Å) Ni–In bond lengths. In is bonded to eight equivalent La and four equivalent Ni atoms to form a mixture of corner and face-sharing InLa8Ni4 cuboctahedra.
DOI: 10.17188/1744390
title: Materials Data on In7SiN6 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: 10.17188/1744392
title: Materials Data on Y2Mg3(GeO4)3 by Materials Project

description: Mg3Y2Ge3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.49 Å) Mg–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.45 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ge–O bond lengths are 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is two shorter (1.76 Å) and two longer (1.79 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Y3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Y3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Y3+, and one Ge4+ atom.
DOI: 10.17188/1744393
title: Materials Data on Gd(AlC)3 by Materials Project

description: Gd(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent C4- atoms to form GdC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent GdC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Gd–C bond lengths are 2.59 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent GdC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent GdC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.11 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Gd3+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.
DOI: 10.25919/0xdb-j454
title: Parkes observations for project P1040 semester 2020OCTS_05

description: We have re-processed all the observations in the Parkes pulsar data archive obtained during the first four years of the Parkes multibeam receiver and have discovered two new fast radio bursts (FRBs) and five single pulse candidates (SPCs) from unknown sources, but with Galactic dispersion measures. These signals were only detected in a single beam of the receiver suggesting that they are unlikely to be terrestrial. There are no known pulsars in the pointing direction of the five SPCs and therefore are likely giant pulses from currently unknown pulsars. Using the Ultra Wideband Low (UWL) receiver we have opportunity to detect repeating signals from the two FRBs and to confirm the five SPCs. Our previous observations have obtained new detections for one of these targets and therefore confirming that source. Therefore we propose for more observation in an attempt to confirm the remainder and to study the newly discovered source.
DOI: 10.17188/1744394
title: Materials Data on Mn2FeReO6 by Materials Project

description: ReMn2FeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Re–O bond distances ranging from 1.91–1.98 Å. Mn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.74 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Fe–O bond distances ranging from 2.10–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Re5+, three equivalent Mn2+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Re5+, three equivalent Mn2+, and one Fe3+ atom. In the third O2- site, O2- is bonded to one Re5+, two equivalent Mn2+, and one Fe3+ atom to form distorted corner-sharing OMn2FeRe tetrahedra.
DOI: 10.17188/1744395
title: Materials Data on TaB2Mo by Materials Project

description: TaMoB2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.38–2.54 Å. Mo3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.37–2.56 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ta3+, three equivalent Mo3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.86 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Ta3+, four equivalent Mo3+, and two equivalent B3- atoms.
DOI: 10.17188/1744396
title: Materials Data on Li2CrPO4F 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: 10.17188/1744397
title: Materials Data on Fe5Te(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: 10.17188/1744398
title: Materials Data on LiFeSiO4 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: 10.17188/1744399
title: Materials Data on Li2MnGeO4 by Materials Project

description: Li2MnGeO4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent MnO4 tetrahedra, and corners with four equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.11 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MnO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Ge–O bond lengths are 1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing OLi2MnGe tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing OLi2MnGe tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing OLi2MnGe tetrahedra.
DOI: 10.17188/1744400
title: Materials Data on GaTc2Ge by Materials Project

description: Tc2GaGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tc2GaGe ribbons oriented in the (1, 0, 0) direction. Tc3- is bonded in a linear geometry to one Ga2+ and one Ge4+ atom. The Tc–Ga bond length is 2.51 Å. The Tc–Ge bond length is 2.38 Å. Ga2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Ge4+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1744401
title: Materials Data on Lu5BiPd2 by Materials Project

description: Lu5Pd2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to four equivalent Pd and two equivalent Bi atoms to form distorted corner-sharing LuBi2Pd4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Lu–Pd bond lengths are 2.95 Å. Both Lu–Bi bond lengths are 3.43 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Bi atoms. There are one shorter (2.93 Å) and two longer (2.95 Å) Lu–Pd bond lengths. Both Lu–Bi bond lengths are 3.25 Å. Pd is bonded in a 8-coordinate geometry to eight Lu atoms. Bi is bonded in a 10-coordinate geometry to ten Lu atoms.
DOI: 10.17188/1744402
title: Materials Data on KLiNd2(MoO4)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