cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731753
title: Materials Data on InGa(CuTe2)2 by Materials Project

description: InGa(CuTe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent InTe4 tetrahedra, and corners with four equivalent GaTe4 tetrahedra. All Cu–Te bond lengths are 2.60 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with four equivalent InTe4 tetrahedra, and corners with four equivalent GaTe4 tetrahedra. All Cu–Te bond lengths are 2.58 Å. In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent GaTe4 tetrahedra and corners with eight CuTe4 tetrahedra. All In–Te bond lengths are 2.83 Å. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight CuTe4 tetrahedra. All Ga–Te bond lengths are 2.67 Å. Te2- is bonded to two Cu1+, one In3+, and one Ga3+ atom to form corner-sharing TeInGaCu2 tetrahedra.
DOI: 10.17188/1731754
title: Materials Data on BaTi2Bi2O by Materials Project

description: BaTi2Bi2O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Ba–Bi bond lengths are 3.65 Å. Ti is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Ti–Bi bond lengths are 2.98 Å. Both Ti–O bond lengths are 2.06 Å. Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Ti atoms. O is bonded in a square co-planar geometry to four equivalent Ti atoms.
DOI: 10.17188/1731756
title: Materials Data on Sr3CaV4O12 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: 10.17188/1731757
title: Materials Data on YFeN2 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: 10.17188/1731758
title: Materials Data on Hf2InNi2 by Materials Project

description: Hf2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. All Hf–Ni bond lengths are 2.69 Å. All Hf–In bond lengths are 3.15 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Hf, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.56 Å. Both Ni–In bond lengths are 2.83 Å. In is bonded to eight equivalent Hf and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing InHf8Ni4 cuboctahedra.
DOI: 10.17188/1731759
title: Materials Data on TmMgPd by Materials Project

description: MgTmPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.72 Å) and two longer (2.85 Å) Mg–Pd bond lengths. Tm is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.00 Å) and one longer (3.06 Å) Tm–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tm atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tm atoms.
DOI: 10.17188/1731760
title: Materials Data on TbDyIn2 by Materials Project

description: DyTbIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Dy–In bond lengths are 3.27 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Tb–In bond lengths are 3.27 Å. In is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Tb atoms.
DOI: 10.17188/1731761
title: Materials Data on MnOF 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: 10.25919/spea-1f11
title: Parkes observations for project P1050 semester 2020OCTS_09

description: This is a request for observing time for the timing campaign of new pulsar discoveries and follow-up of expected new potential pulsars from the re-processing of the low-latitude Galactic plane section of the HTRU survey (P630). We have now completed the first pass re-processing of the 62 % of the survey with GPU based coherent acceleration search and template bank search pipelines, and have discovered 51 previously unknown pulsars. Interesting science can usually only be derived from a new pulsar after confirmation and a follow-up timing campaign is carried out. One year of initial timing is the minimum timespan required to fully characterise any newly-discovered pulsars, essential for deriving pulsar parameters such as the characteristic age, magnetic field strength, spin-down rate, as well as to detect any unexpected behaviour of the pulsar which might result from emission instabilities. This timing project is necessary for following up on any interesting pulsar systems discovered from the HTRU Galactic plane survey. Since all of the pulsars on the observing list here have been confirmed in the current 2020APRS semester, the follow-up timing will produce completely new and exciting results. In addition, this timing project will enable a large-scale examination of the Galactic plane pulsar population, exploring the true boundaries of pulsar parameter space in the galactic plane.
DOI: 10.17188/1731763
title: Materials Data on Lu6MnSb2 by Materials Project

description: Lu6MnSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to two equivalent Mn and two equivalent Sb atoms to form a mixture of distorted corner and edge-sharing LuMn2Sb2 tetrahedra. Both Lu–Mn bond lengths are 2.81 Å. Both Lu–Sb bond lengths are 3.13 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to one Mn and four equivalent Sb atoms. The Lu–Mn bond length is 3.15 Å. All Lu–Sb bond lengths are 3.22 Å. Mn is bonded in a 9-coordinate geometry to nine Lu atoms. Sb is bonded in a 9-coordinate geometry to nine Lu atoms.
DOI: 10.17188/1731764
title: Materials Data on La6Co13Sb by Materials Project

description: La6Co13Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to twelve Co and one Sb atom. There are a spread of La–Co bond distances ranging from 2.92–3.25 Å. The La–Sb bond length is 3.47 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Sb atoms. There are a spread of La–Co bond distances ranging from 2.89–3.34 Å. Both La–Sb bond lengths are 3.42 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three La and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.58 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to five La and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.42–2.60 Å. In the third Co site, Co is bonded to twelve Co atoms to form a mixture of face and corner-sharing CoCo12 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the fourth Co site, Co is bonded to two equivalent La and ten Co atoms to form a mixture of face and corner-sharing CoLa2Co10 cuboctahedra. There are one shorter (2.52 Å) and two longer (2.55 Å) Co–Co bond lengths. Sb is bonded in a distorted q6 geometry to ten La atoms.
DOI: 10.17188/1731766
title: Materials Data on BaTi(SiO3)3 by Materials Project

description: BaTiSi3O9 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Ba–O bond lengths are 2.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.79 Å) and three longer (2.80 Å) Ba–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms.
DOI: 10.17188/1731767
title: Materials Data on Na2CoO3 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: 10.17188/1731768
title: Materials Data on Nd3Tm2(GaO4)3 by Materials Project

description: Tm2Nd3(GaO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Tm–O bond lengths are 2.22 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.57 Å) Nd–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent TmO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ga–O bond lengths are 1.88 Å. O2- is bonded in a 4-coordinate geometry to one Tm3+, two equivalent Nd3+, and one Ga3+ atom.
DOI: 10.17188/1731769
title: Materials Data on Cs3In3(PO4)4 by Materials Project

description: Cs3In3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.67 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of In–O bond distances ranging from 2.14–2.24 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of In–O bond distances ranging from 2.12–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three InO6 octahedra and an edgeedge with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one In3+, and one P5+ atom.
DOI: 10.17188/1731770
title: Materials Data on Li12Co3NiP4(CO7)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: 10.17188/1731771
title: Materials Data on CoH24C6Br2(N2O3)2 by Materials Project

description: CoC6H20(NO)4(H2O)2(Br)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules, eight water molecules, and four CoC6H20(NO)4 clusters. In each CoC6H20(NO)4 cluster, Co2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Co–N bond lengths are 2.03 Å. There are two shorter (2.14 Å) and two longer (2.20 Å) Co–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.30 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a linear geometry to one Co2+ and one C atom. The N–C bond length is 1.17 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H1+ atoms.
DOI: 10.17188/1731773
title: Materials Data on Cs2LiEuCl6 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: 10.17188/1731774
title: Materials Data on LiNbO3 by Materials Project

description: LiNbO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four NbO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two NbO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–65°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two NbO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with four NbO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three NbO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Nb–O bond distances ranging from 1.88–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO5 trigonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Nb–O bond distances ranging from 1.83–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb5+ atoms. In the second O2- site, O2- is bonded to three Li1+ and one Nb5+ atom to form distorted edge-sharing OLi3Nb trigonal pyramids. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Nb5+ atoms.
DOI: 10.17188/1731775
title: Materials Data on Na(GeP)3 by Materials Project

description: NaGe3P3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Na1+ is bonded to five P3- atoms to form distorted NaP5 square pyramids that share corners with six equivalent GeP4 tetrahedra and edges with two equivalent NaP5 square pyramids. There are a spread of Na–P bond distances ranging from 2.96–3.14 Å. There are three inequivalent Ge+2.67+ sites. In the first Ge+2.67+ site, Ge+2.67+ is bonded in a water-like geometry to two equivalent P3- atoms. Both Ge–P bond lengths are 2.42 Å. In the second Ge+2.67+ site, Ge+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.39 Å) and two longer (2.41 Å) Ge–P bond lengths. In the third Ge+2.67+ site, Ge+2.67+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with six equivalent NaP5 square pyramids and corners with two equivalent GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.34–2.36 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to one Na1+ and three Ge+2.67+ atoms to form distorted PNaGe3 trigonal pyramids that share corners with four equivalent PNa2Ge3 trigonal bipyramids and corners with two equivalent PNaGe3 trigonal pyramids. In the second P3- site, P3- is bonded in a distorted pentagonal planar geometry to two equivalent Na1+ and three Ge+2.67+ atoms. In the third P3- site, P3- is bonded to two equivalent Na1+ and three Ge+2.67+ atoms to form distorted PNa2Ge3 trigonal bipyramids that share corners with four equivalent PNaGe3 trigonal pyramids and edges with two equivalent PNa2Ge3 trigonal bipyramids.
DOI: 10.17188/1731776
title: Materials Data on Fe5(O4F)2 by Materials Project

description: Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 1.95–2.05 Å. The Fe–F bond length is 2.08 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. The Fe–F bond length is 2.16 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.94 Å) and two longer (1.96 Å) Fe–O bond length. Both Fe–F bond lengths are 2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.