cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723326
title: Materials Data on Li12MnV3P4(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: 10.17188/1723327
title: Materials Data on Li3MnO4 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: 10.17188/1723328
title: Materials Data on CdGe7N10 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: 10.17188/1723329
title: Materials Data on GaSe2NO8 by Materials Project

description: (Ga(SeO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Ga(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Ga(SeO4)2 sheet, Ga3+ is bonded to six equivalent O2- atoms to form distorted GaO6 pentagonal pyramids that share corners with six equivalent SeO4 tetrahedra. All Ga–O bond lengths are 2.00 Å. Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent GaO6 pentagonal pyramids. There is one shorter (1.65 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one Se4+ atom.
DOI: 10.17188/1723330
title: Materials Data on Al3Si3Pb2O13 by Materials Project

description: Al3Pb2Si3O13 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.77 Å) and two longer (1.82 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.11 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.78 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to four O atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.53 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Al, one Pb, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Al, one Pb, and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to two Pb and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Al, one Pb, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Al, two Pb, and one Si atom. In the ninth O site, O is bonded in a distorted water-like geometry to two equivalent Al and one Pb atom. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms.
DOI: 10.17188/1723331
title: Materials Data on SiIr2 by Materials Project

description: Ir2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ir and five equivalent Si atoms to form a mixture of distorted corner and face-sharing IrSi5Ir6 trigonal bipyramids. All Ir–Ir bond lengths are 2.79 Å. There are three shorter (2.42 Å) and two longer (2.75 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Ir and six equivalent Si atoms. Both Ir–Ir bond lengths are 2.75 Å. All Ir–Si bond lengths are 2.79 Å. Si is bonded in a 11-coordinate geometry to eleven Ir atoms.
DOI: 10.17188/1723332
title: Materials Data on Li2FeN by Materials Project

description: Li2FeN crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent N atoms. All Li–N bond lengths are 2.11 Å. Fe is bonded in a linear geometry to two equivalent N atoms. Both Fe–N bond lengths are 1.87 Å. N is bonded to six equivalent Li and two equivalent Fe atoms to form a mixture of edge and corner-sharing NLi6Fe2 hexagonal bipyramids.
DOI: 10.17188/1723333
title: Materials Data on Li5Mn(CoO4)2 by Materials Project

description: Li3CoO4Li2MnCoO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Li2MnCoO4 ribbon oriented in the (2, 1, 2) direction and one Li3CoO4 ribbon oriented in the (2, 1, 2) direction. In the Li2MnCoO4 ribbon, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.59 Å) Li–O bond length. Mn7+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.33 Å. Co2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Mn7+ atom. In the Li3CoO4 ribbon, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.60 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.37 Å. Co2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms.
DOI: 10.17188/1723334
title: Materials Data on Cr2Fe3N4 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: 10.17188/1723335
title: Materials Data on Eu3Au by Materials Project

description: Eu3Au is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 2-coordinate geometry to three equivalent Au atoms. There are a spread of Eu–Au bond distances ranging from 3.15–3.57 Å. In the second Eu site, Eu is bonded in a bent 150 degrees geometry to two equivalent Au atoms. There are one shorter (3.10 Å) and one longer (3.14 Å) Eu–Au bond lengths. Au is bonded in a 8-coordinate geometry to eight Eu atoms.
DOI: 10.17188/1723336
title: Materials Data on EuZnIn3 by Materials Project

description: EuZnIn3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to four equivalent Zn and twelve In atoms. All Eu–Zn bond lengths are 3.59 Å. There are a spread of Eu–In bond distances ranging from 3.56–3.90 Å. Zn is bonded in a 9-coordinate geometry to four equivalent Eu and five In atoms. There are one shorter (2.59 Å) and four longer (2.78 Å) Zn–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four equivalent Eu, two equivalent Zn, and two equivalent In atoms. Both In–In bond lengths are 3.00 Å. In the second In site, In is bonded in a distorted single-bond geometry to four equivalent Eu, one Zn, and four equivalent In atoms.
DOI: 10.17188/1723337
title: Materials Data on ThWO3 by Materials Project

description: ThWO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent O2- atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. All Th–O bond lengths are 2.92 Å. W2+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent W2+ atoms.
DOI: 10.17188/1723338
title: Materials Data on Rb2TaAgS2 by Materials Project

description: Rb2TaAgS2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four Rb2TaAgS2 sheets oriented in the (0, 0, 1) direction. Rb is bonded in a 4-coordinate geometry to one Ag and three equivalent S atoms. The Rb–Ag bond length is 3.32 Å. There are a spread of Rb–S bond distances ranging from 3.06–3.15 Å. Ta is bonded in a distorted linear geometry to two equivalent Ag and two equivalent S atoms. Both Ta–Ag bond lengths are 2.94 Å. Both Ta–S bond lengths are 2.31 Å. Ag is bonded in a 8-coordinate geometry to two equivalent Rb and two equivalent Ta atoms. S is bonded in a 4-coordinate geometry to three equivalent Rb and one Ta atom.
DOI: 10.17188/1723339
title: Materials Data on TlFeC3NO4 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: 10.17188/1723340
title: Materials Data on Sr3(MnN2)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: 10.6084/m9.figshare.6886253
title: Resbaz Posters - My Digital Toolbox - Data Visualisation Training

description: Resbaz, the Research Bazaar, is a training conference, first held at the University of Melbourne (derived from Software Carpentry), helping new researchers learn digital tools. At that conference researchers are encouraged to present posters of their research, their tools, and their challenges.<br>Attached are my posters for:- 2016 - 2017- links to related outputs, and training material, for archive purposes.<br><br>At Resbaz, I learned especially about:<br>2018 - Data Visualisation; Observable Notebook (Maegul)2017 - Data Visualisation; D3 javascript (Maegul), Plot.ly 2016 - Data Visualisation; D3 (IsaKiko), GitHub blogging Examples of visualisations at areff2000.github.io.Links to course training material, provide in links below.<br>Outcomes of the training include (links below):- publishing on value of NBN data (D3 heat maps, Radar plot, Value Flower, Aster Plot) at Australian Journal of Telecommunications and Digital Economy (Ferrers 2016).- publishing model of NBN value over 20 years to Parliamentary Inquiry (Observable Notebook; Ferrers 2018)<br>Update: v4 - added Resbaz testimonial. Add links to related data - taught tools at Resbaz.v3 - added 2019 poster for ResBaz 2019.<br><br>
DOI: 10.17188/1723341
title: Materials Data on Li2Cr3FeO8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.6084/m9.figshare.6886253.v4
title: Resbaz Posters - My Digital Toolbox - Data Visualisation Training

description: Resbaz, the Research Bazaar, is a training conference, first held at the University of Melbourne (derived from Software Carpentry), helping new researchers learn digital tools. At that conference researchers are encouraged to present posters of their research, their tools, and their challenges.<br>Attached are my posters for:- 2016 - 2017- links to related outputs, and training material, for archive purposes.<br><br>At Resbaz, I learned especially about:<br>2018 - Data Visualisation; Observable Notebook (Maegul)2017 - Data Visualisation; D3 javascript (Maegul), Plot.ly 2016 - Data Visualisation; D3 (IsaKiko), GitHub blogging Examples of visualisations at areff2000.github.io.Links to course training material, provide in links below.<br>Outcomes of the training include (links below):- publishing on value of NBN data (D3 heat maps, Radar plot, Value Flower, Aster Plot) at Australian Journal of Telecommunications and Digital Economy (Ferrers 2016).- publishing model of NBN value over 20 years to Parliamentary Inquiry (Observable Notebook; Ferrers 2018)<br>Update: v4 - added Resbaz testimonial. Add links to related data - taught tools at Resbaz.v3 - added 2019 poster for ResBaz 2019.<br><br>
DOI: 10.6084/m9.figshare.6886253.v3
title: Resbaz Posters - My Digital Toolbox - Data Visualisation Training

description: Resbaz, the Research Bazaar, is a training conference, first held at the University of Melbourne (derived from Software Carpentry), helping new researchers learn digital tools. At that conference researchers are encouraged to present posters of their research, their tools, and their challenges.<br>Attached are my posters for:- 2016 - 2017- links to related outputs, and training material, for archive purposes.<br><br>At Resbaz, I learned especially about:<br>2018 - Data Visualisation; Observable Notebook (Maegul)2017 - Data Visualisation; D3 javascript (Maegul), Plot.ly 2016 - Data Visualisation; D3 (IsaKiko), GitHub blogging Examples of visualisations at areff2000.github.io.Links to course training material, provide in links below.<br>Outcomes of the training include (links below):- publishing on value of NBN data (D3 heat maps, Radar plot, Value Flower, Aster Plot) at Australian Journal of Telecommunications and Digital Economy (Ferrers 2016).- publishing model of NBN value over 20 years to Parliamentary Inquiry (Observable Notebook; Ferrers 2018)<br>Update: v3 - added 2019 poster for ResBaz 2019.
DOI: 10.17188/1723342
title: Materials Data on DyGa6 by Materials Project

description: DyGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form a mixture of distorted edge and face-sharing DyGa12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.24 Å) Dy–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Dy and five Ga atoms. There are one shorter (2.43 Å) and four longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one Dy and three Ga atoms. The Ga–Ga bond length is 2.50 Å.
DOI: 10.17188/1723343
title: Materials Data on GdCdRh2 by Materials Project

description: GdRh2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Gd–Rh bond lengths are 2.90 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Cd atoms. All Rh–Cd bond lengths are 2.90 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1723344
title: Materials Data on Ta2CoRe by Materials Project

description: Ta2ReCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2ReCo ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Co atom. The Ta–Re bond length is 2.31 Å. The Ta–Co bond length is 2.23 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Co is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1723345
title: Materials Data on BeSO8 by Materials Project

description: BeO4SO4 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal I-4c2 space group. The structure is zero-dimensional and consists of four sulfuric acid molecules and four BeO4 clusters. In each BeO4 cluster, Be is bonded in a distorted tetrahedral geometry to four equivalent O atoms. All Be–O bond lengths are 1.59 Å. O is bonded in a single-bond geometry to one Be atom.
DOI: 10.17188/1723346
title: Materials Data on YbPO2 by Materials Project

description: YbPO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb is bonded to six equivalent O atoms to form edge-sharing YbO6 octahedra. There are four shorter (2.33 Å) and two longer (2.34 Å) Yb–O bond lengths. P is bonded in a square co-planar geometry to four equivalent O atoms. All P–O bond lengths are 2.10 Å. O is bonded to three equivalent Yb and two equivalent P atoms to form a mixture of distorted corner and edge-sharing OYb3P2 trigonal bipyramids.
DOI: 10.17188/1723347
title: Materials Data on In2Te5 by Materials Project

description: In2Te5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of six In2Te5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.91 Å. In the second In2+ site, In2+ is bonded to four Te+0.80- atoms to form a mixture of edge and corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.78–2.93 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. There are one shorter (2.95 Å) and one longer (3.22 Å) Te–Te bond lengths. In the second Te+0.80- site, Te+0.80- is bonded in a rectangular see-saw-like geometry to four Te+0.80- atoms. There are one shorter (2.94 Å) and one longer (3.21 Å) Te–Te bond lengths. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one In2+ and two equivalent Te+0.80- atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms. In the fifth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to three In2+ atoms.
DOI: 10.17188/1723348
title: Materials Data on Y2AlN3 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: 10.17188/1723349
title: Materials Data on SmZrNO2 by Materials Project

description: SmZrNO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four equivalent O2- atoms. There are one shorter (2.30 Å) and one longer (2.43 Å) Sm–N bond lengths. There are two shorter (2.40 Å) and two longer (2.73 Å) Sm–O bond lengths. Zr4+ is bonded to two equivalent N3- and four equivalent O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. Both Zr–N bond lengths are 2.17 Å. There are two shorter (2.16 Å) and two longer (2.17 Å) Zr–O bond lengths. N3- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form distorted corner-sharing NSm2Zr2 tetrahedra. O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1723350
title: Materials Data on Li2TiVO4 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: 10.17188/1723351
title: Materials Data on Li2MnCo3O8 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: 10.17188/1723352
title: Materials Data on Li3NiPCO7 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: 10.17188/1723354
title: Materials Data on CsTlBr3 by Materials Project

description: CsTlBr3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight TlBr6 octahedra. All Cs–Br bond lengths are 4.20 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.12 Å. In the second Tl site, Tl is bonded to six equivalent Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.81 Å. Br is bonded in a distorted linear geometry to four equivalent Cs and two Tl atoms.