cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746788
title: Materials Data on ZrScFe4 by Materials Project

description: ScZrFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Fe atoms. All Sc–Zr bond lengths are 3.04 Å. All Sc–Fe bond lengths are 2.91 Å. Zr is bonded in a 12-coordinate geometry to four equivalent Sc and twelve equivalent Fe atoms. All Zr–Fe bond lengths are 2.91 Å. Fe is bonded to three equivalent Sc, three equivalent Zr, and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeZr3Sc3Fe6 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.49 Å) Fe–Fe bond lengths.
DOI: 10.17188/1746789
title: Materials Data on Fe3P2H6O11 by Materials Project

description: Fe3P2H6O11 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.38 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Fe–O bond distances ranging from 2.11–2.41 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are three 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Fe2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Fe2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one P5+ atom.
DOI: 10.6084/m9.figshare.13708588
title: Raw Data - Prakesh et al.zip

description: Data repository for Prakesh et al - Anti-cancer effects of polyphenol-rich sugarcane extract
DOI: 10.17188/1746790
title: Materials Data on Li2Ni2(MoO4)3 by Materials Project

description: Li2Ni2(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent NiO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.12–2.40 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent NiO6 octahedra, and corners with three equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–59°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–O bond distances ranging from 2.03–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mo6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Ni2+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two equivalent Ni2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mo6+ atom.
DOI: 10.6084/m9.figshare.13353278
title: PS S (Chapter II, Evans Dissertation)

description: This is drone product set S from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Bellamy sediment area in Dover, NH, USA. The imagery was collected on November 15, 2019 using a DJI Phantom 3 Professional drone. Note that the elevation values are only reliable for examining relative topography across the site. The built-in drone GPS was used for georeferencing during SfM processing, and the EXIF data provided inaccurate altitude measurements. The XY locations are more reliable based on checks against alignment with base maps in ArcGIS. The drone PS' relative accuracy was deemed acceptable for the purposes in Chapter II. Automated drone flight paths were used to collect nadir and angled aerial images with sufficient image overlap for SfM processing in Agisoft PhotoScan Professional. The PhotoScan-generated report includes additional details on the SfM processing workflow and on the drone products.<br>Please see Alexandra's dissertation (University of New Hampshire) for more information on the drone products and project.<br>These materials were made using resources from an NSF EPSCoR funded project “RII Track-2 FEC: Strengthening the scientific basis for decision-making about dams: Multi-scale, coupled-systems research on ecological, social, and economic trade-offs” (a.k.a. "Future of Dams"). Support for this project is provided by the National Science Foundation’s Research Infrastructure Improvement NSF #IIA-1539071. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.
DOI: 10.6084/m9.figshare.13708588.v1
title: Raw Data - Prakesh et al.zip

description: Data repository for Prakesh et al - Anti-cancer effects of polyphenol-rich sugarcane extract
DOI: 10.17188/1746791
title: Materials Data on V3Zn2N by Materials Project

description: V3Zn2N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. V is bonded in a bent 150 degrees geometry to six equivalent Zn and two equivalent N atoms. There are a spread of V–Zn bond distances ranging from 2.71–2.83 Å. Both V–N bond lengths are 2.04 Å. Zn is bonded to nine equivalent V and three equivalent Zn atoms to form ZnV9Zn3 cuboctahedra that share corners with fifteen equivalent ZnV9Zn3 cuboctahedra, edges with three equivalent NV6 octahedra, faces with ten equivalent ZnV9Zn3 cuboctahedra, and faces with four equivalent NV6 octahedra. All Zn–Zn bond lengths are 2.43 Å. N is bonded to six equivalent V atoms to form distorted NV6 octahedra that share corners with six equivalent NV6 octahedra, edges with six equivalent ZnV9Zn3 cuboctahedra, and faces with eight equivalent ZnV9Zn3 cuboctahedra. The corner-sharing octahedral tilt angles are 19°.
DOI: 10.17188/1746792
title: Materials Data on Ca8Ti3Mn5O20 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: 10.17188/1746793
title: Materials Data on Co3O4 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: 10.17188/1746794
title: Materials Data on ZrGeAs by Materials Project

description: ZrGeAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent As atoms. There are a spread of Zr–Ge bond distances ranging from 2.85–2.90 Å. There are a spread of Zr–As bond distances ranging from 2.82–3.02 Å. Ge is bonded in a 8-coordinate geometry to four equivalent Zr, two equivalent Ge, and two equivalent As atoms. Both Ge–Ge bond lengths are 2.60 Å. Both Ge–As bond lengths are 2.77 Å. As is bonded in a 7-coordinate geometry to five equivalent Zr and two equivalent Ge atoms.
DOI: 10.17188/1746795
title: Materials Data on VPPbO7 by Materials Project

description: VPbPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.11 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–2.23 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.73 Å. In the second Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.76 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 a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Pb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb4+ atoms.
DOI: 10.17188/1746797
title: Materials Data on TiNi(PO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1746798
title: Materials Data on Ba4Sr(FeO3)5 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: 10.17188/1746800
title: Materials Data on Cs2VS5O by Materials Project

description: Cs2VS5O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine S+0.40- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.48–4.00 Å. The Cs–O bond length is 3.31 Å. V2+ is bonded in a distorted single-bond geometry to five S+0.40- and one O2- atom. There are a spread of V–S bond distances ranging from 2.33–2.43 Å. The V–O bond length is 1.66 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to one Cs1+ and one V2+ atom. In the second S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one V2+ atom. In the third S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one V2+ atom. In the fourth S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one V2+ atom. In the fifth S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one V2+ atom. O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V2+ atom.
DOI: 10.17188/1746801
title: Materials Data on Li3TiMn3O8 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: 10.17188/1746802
title: Materials Data on Nd(FeAs3)4 by Materials Project

description: Nd(FeAs3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent As+1.25- atoms to form NdAs12 cuboctahedra that share faces with eight equivalent FeAs6 octahedra. All Nd–As bond lengths are 3.15 Å. Fe3+ is bonded to six equivalent As+1.25- atoms to form FeAs6 octahedra that share corners with six equivalent FeAs6 octahedra and faces with two equivalent NdAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–As bond lengths are 2.36 Å. As+1.25- is bonded in a 2-coordinate geometry to one Nd3+, two equivalent Fe3+, and two equivalent As+1.25- atoms. There are one shorter (2.61 Å) and one longer (2.64 Å) As–As bond lengths.
DOI: 10.17188/1746803
title: Materials Data on Hf3Pt by Materials Project

description: Hf3Pt is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted square co-planar geometry to four equivalent Pt atoms. All Hf–Pt bond lengths are 3.04 Å. Pt is bonded to twelve equivalent Hf atoms to form a mixture of corner and face-sharing PtHf12 cuboctahedra.
DOI: 10.17188/1746804
title: Materials Data on ZrCrAgS4 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: 10.17188/1746805
title: Materials Data on RbAsOF5 by Materials Project

description: RbAsOF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 10-coordinate geometry to two O and eight F atoms. There are one shorter (3.22 Å) and one longer (3.25 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.78–3.34 Å. There are two inequivalent As sites. In the first As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.81 Å. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.81 Å. There is four shorter (1.79 Å) and one longer (1.80 Å) As–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two As atoms. In the second O site, O is bonded in a water-like geometry to two equivalent Rb atoms. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one As atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Rb and one As atom. In the third F site, F is bonded in a single-bond geometry to two equivalent Rb and one As atom. In the fourth F site, F is bonded in a single-bond geometry to two equivalent Rb and one As atom. In the fifth F site, F is bonded in a single-bond geometry to two equivalent Rb and one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a distorted single-bond geometry to two equivalent Rb and one As atom.
DOI: 10.17188/1746806
title: Materials Data on Zr2TcRu by Materials Project

description: Zr2TcRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Ru atoms. All Zr–Tc bond lengths are 2.85 Å. All Zr–Ru bond lengths are 2.85 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1746808
title: Materials Data on HfMgN2 by Materials Project

description: HfMgN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five N3- atoms to form MgN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent HfN5 trigonal bipyramids, edges with two equivalent MgN5 trigonal bipyramids, and edges with four equivalent HfN5 trigonal bipyramids. There are a spread of Mg–N bond distances ranging from 2.14–2.22 Å. Hf4+ is bonded to five N3- atoms to form HfN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent HfN5 trigonal bipyramids, edges with two equivalent HfN5 trigonal bipyramids, and edges with four equivalent MgN5 trigonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.08–2.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and three equivalent Hf4+ atoms to form a mixture of corner and edge-sharing NHf3Mg2 trigonal bipyramids. In the second N3- site, N3- is bonded to three equivalent Mg2+ and two equivalent Hf4+ atoms to form a mixture of corner and edge-sharing NHf2Mg3 trigonal bipyramids.
DOI: 10.17188/1746809
title: Materials Data on SrHoMn2O6 by Materials Project

description: SrHoMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.71 Å. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.72 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ho3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ho3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ho3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ho3+, and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1746810
title: Materials Data on Li7V3Ni(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: 10.17188/1746811
title: Materials Data on MoO5 by Materials Project

description: MoO5 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of two water molecules and one MoO4 sheet oriented in the (0, 1, 0) direction. In the MoO4 sheet, Mo is bonded to six O atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 1.76–2.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the second O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the third O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom.