cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745848
title: Materials Data on La3YFe4(AsO)4 by Materials Project

description: La3YFe4(AsO)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.40 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four As3- and four O2- atoms. There are two shorter (3.40 Å) and two longer (3.43 Å) La–As bond lengths. There are three shorter (2.38 Å) and one longer (2.39 Å) La–O bond lengths. Y3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Y–As bond lengths are 3.46 Å. There are two shorter (2.25 Å) and two longer (2.28 Å) Y–O bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.60 Å) and two longer (2.63 Å) Fe–As bond lengths. In the third Fe2+ site, Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Fe–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four Fe2+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent La3+, two equivalent Y3+, and four Fe2+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Y3+ atom to form OLa3Y tetrahedra that share corners with four equivalent OLa3Y tetrahedra and edges with four OLa2Y2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Y3+ atoms to form OLa2Y2 tetrahedra that share corners with four OLa2Y2 tetrahedra and edges with four equivalent OLa3Y tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four OLa2Y2 tetrahedra and edges with four equivalent OLa3Y tetrahedra.
DOI: 10.17188/1745849
title: Materials Data on Ti4Cr by Materials Project

description: Ti4Cr crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 2-coordinate geometry to two equivalent Ti and two equivalent Cr atoms. Both Ti–Ti bond lengths are 2.89 Å. Both Ti–Cr bond lengths are 2.45 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to ten Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.80–3.07 Å. Cr is bonded in a 4-coordinate geometry to four equivalent Ti atoms.
DOI: 10.17188/1745850
title: Materials Data on GaPH9C3Cl3O by Materials Project

description: GaC3PH9OCl3 is beta Sn-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four GaC3PH9OCl3 clusters. Ga3+ is bonded to one O2- and three Cl1- atoms to form GaCl3O tetrahedra that share a cornercorner with one PC3O tetrahedra. The Ga–O bond length is 1.88 Å. All Ga–Cl bond lengths are 2.19 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to three C4- and one O2- atom to form PC3O tetrahedra that share a cornercorner with one GaCl3O tetrahedra. The P–O bond length is 1.55 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1745851
title: Materials Data on Ba3In3N5 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: 10.17188/1745852
title: Materials Data on Ca2W3O8 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: 10.17188/1745853
title: Materials Data on Sr4Co3ReO12 by Materials Project

description: Sr4Co3ReO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent ReO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.94 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six CoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.89 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent ReO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.86 Å) and four longer (2.06 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent CoO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.05 Å) Co–O bond lengths. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.08 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Re7+, and one Co3+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Re7+, and one Co3+ atom.
DOI: 10.17188/1745854
title: Materials Data on LiCoPO4 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: 10.17188/1745855
title: Materials Data on LiTiNCl by Materials Project

description: LiTiNCl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Li1+ is bonded to one N3- and five equivalent Cl1- atoms to form a mixture of corner and edge-sharing LiNCl5 octahedra. The corner-sharing octahedral tilt angles are 4°. The Li–N bond length is 2.06 Å. There are one shorter (2.59 Å) and four longer (2.66 Å) Li–Cl bond lengths. Ti3+ is bonded in a distorted see-saw-like geometry to four equivalent N3- and two equivalent Cl1- atoms. There are two shorter (2.01 Å) and two longer (2.07 Å) Ti–N bond lengths. Both Ti–Cl bond lengths are 2.93 Å. N3- is bonded to one Li1+ and four equivalent Ti3+ atoms to form a mixture of corner and edge-sharing NLiTi4 trigonal bipyramids. Cl1- is bonded in a 5-coordinate geometry to five equivalent Li1+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1745856
title: Materials Data on Zn(FeO2)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.13344947.v1
title: PS K (Chapter II, Evans Dissertation)

description: This is drone product set K from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Bellamy Reservoir in Dover, NH, USA. The imagery was collected on October 16, 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.1189270
title: LV60B sandpack

description: Micro-CT image of LV60B sandpack and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307) The image can be visualised by opening the Nrrd header file LV60B.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji). You can open the LV60B.nhdr file in a text editor to see the image and voxel sizes (keywords "sizes" and "space directions" respectively). See the link provided for further information.
DOI: 10.17188/1745857
title: Materials Data on TiFeO4 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.13344947
title: PS K (Chapter II, Evans Dissertation)

description: This is drone product set K from Chapter II of Alexandra's dissertation.<br>The orthomosaic and DSM show the Bellamy Reservoir in Dover, NH, USA. The imagery was collected on October 16, 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: 10.17188/1745858
title: Materials Data on K2TlInI6 by Materials Project

description: (K)2TlInI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one TlInI6 framework. In the TlInI6 framework, Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.31 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent TlI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.95 Å. I1- is bonded in a linear geometry to one Tl1+ and one In3+ atom.
DOI: 10.17188/1745859
title: Materials Data on Sr4NbCoO8 by Materials Project

description: Sr4NbCoO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.82 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.06 Å) Nb–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.09 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co3+ atom to form distorted OSr5Co octahedra that share corners with seventeen OSr4NbCo octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr4NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Nb5+ atom to form distorted OSr5Nb octahedra that share corners with seventeen OSr4NbCo octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr4NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the third O2- site, O2- is bonded to four Sr2+, one Nb5+, and one Co3+ atom to form a mixture of distorted edge, corner, and face-sharing OSr4NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–57°.
DOI: 10.6073/pasta/558e56b4038067b48dddf591a27836d3
title: Lake Wingra: Fish Abundance

description: Data are collected annually to enable us to track the fish assemblages of Lake Wingra. Sampling is done at six littoral zone sites per lake with a beach seine, minnow or crayfish traps, and fyke nets, while a boat-mounted electrofishing system samples four littoral transects. Vertically hung gill nets are used to obtain two pelagic samples per lake from the deepest point. A trammel net samples across the thermocline at two nearshore sites per lake. Fish are identified to species. Lengths are measured for all fish caught, while weight and scale are collected from a subset. Derived data include catch per unit effort and size distribution by species, lake, and year. Protocol used to generate data: Gill net data have been standardized to a 24-hour sampling period. Assumptions used in the standardization are available from the investigators. Number caught for each species is summed over repetitions of a gear within a lake and over depth Sampling Frequency: annually. Number of sites: 1. Note that 2020 data does not exist due to insufficient sampling.
DOI: 10.17188/1745860
title: Materials Data on Ca11(OsN5)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: 10.17188/1745861
title: Materials Data on Mg2CrN3 by Materials Project

description: Mg2CrN3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with five equivalent CrN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.09–2.14 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.76–1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and one Cr5+ atom to form distorted corner-sharing NMg3Cr tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Cr5+ atoms to form corner-sharing NMg2Cr2 tetrahedra.
DOI: 10.17188/1745862
title: Materials Data on Te2W(NO4)2 by Materials Project

description: (WTe2O7)2N2(NO)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two ammonia molecules; two nitroxyl molecules; and one WTe2O7 sheet oriented in the (1, 0, 0) direction. In the WTe2O7 sheet, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one TeO4 trigonal pyramid and an edgeedge with one TeO4 trigonal pyramid. There are a spread of W–O bond distances ranging from 1.76–2.23 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.96 Å. In the second Te4+ site, Te4+ is bonded to four O2- atoms to form TeO4 trigonal pyramids that share a cornercorner with one WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one W6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms.
DOI: 10.17188/1745863
title: Materials Data on Fe3Sb2(BrO)4 by Materials Project

description: Fe3Sb2(OBr)4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Fe3Sb2(OBr)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both Fe–O bond lengths are 1.97 Å. There are two shorter (2.73 Å) and two longer (2.87 Å) Fe–Br bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Br1- atoms. Both Fe–O bond lengths are 2.00 Å. Both Fe–Br bond lengths are 2.68 Å. Sb+1.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.06 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent Sb+1.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Sb+1.50+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe3+ atom.
DOI: 10.17188/1745864
title: Materials Data on Dy4Fe by Materials Project

description: Dy4Fe is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Dy4Fe clusters. Dy is bonded in a single-bond geometry to one Fe atom. The Dy–Fe bond length is 2.46 Å. Fe is bonded in a tetrahedral geometry to four equivalent Dy atoms.