cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744134
title: Materials Data on LiCu5(PO4)2 by Materials Project

description: LiCu5(PO4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.11–2.30 Å. In the second Cu1+ site, Cu1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.33 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.68 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 two equivalent LiO4 tetrahedra and corners with four equivalent CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu1+ and one P5+ atom.
DOI: 10.5281/zenodo.4315195
title: UWSCatCH: Urban Water Supply Catchment Contributions and Hydrological Statistics for large cities of the conterminous United States.

description: UWSCatCH extends and enhances the Urban Water Blueprint (McDonald et al., 2014) for a selection of 116 cities (population &gt; 150,000) and their associated surface water supply catchments in the conterminous United States. The two major enhancements to the Urban Water Blueprint are: [1] estimates of the relative contributions of each surface water catchment to each city's average water supply (as well as updated estimates of any contributions from groundwater); [2] NHDplusV2 reach codes for each water supply intake stream location and associated average flow estimates (regulated and unregulated) (local upstream USGS gage IDs are also provided). UWSCatCH also features a raster file with spatially distributed (1/24° grid) runoff (average of 1980 - 2012 reanalysis simulation) which is masked to watershed polygons (included as a shapefile) to explore spatial distribution of average runoff generation affecting each city. UWSCatCH is designed for use in the R package "gamut" (https://github.com/IMMM-SFA/gamut), and may be applied in a variety of regional and national scale research studies concerning drinking water supply to major US cities.
description: This research was supported by the US Department of Energy, Office of Science, as part of research in the MultiSector Dynamics, Earth and Environmental System Modeling Program.
description: {"references": ["Kao, S.-C., M. Ashfaq, B. S. Naz, R. Ur\u00eda Mart\u00ednez, D. Rastogi, R. Mei, Y. Jager, N. M. Samu, and M. J. Sale (2016), The Second Assessment of the Effects of Climate Change on Federal Hydropower, ORNL/SR-2015/357, Oak Ridge National Laboratory, Oak Ridge, TN, doi:10.2172/1340431.", "McDonald, R.I. and D. Shemie, Urban Water Blueprint: Mapping conservation solutions to the global water challenge. 2014, The Nature Conservancy: Washington, D.C.", "McKay, L., Bondelid, T., Dewald, T., Johnston, J., Moore, R., and Rea, A., \"NHDPlus Version 2: User Guide\", 2012.", "Naz, B. S., S.-C. Kao, M. Ashfaq, D. Rastogi, R. Mei, and L. C. Bowling (2016), Regional Hydrologic Response to Climate Change in the Conterminous United States Using High-resolution Hydroclimate Simulations, Global Planet. Change, 143, 100\u2013117, doi:10.1016/j.gloplacha.2016.06.003.", "U.S. Geological Survey. USGS Streamgages Linked to the Medium Resolution NHD. 2006, USGS."]}
DOI: 10.5281/zenodo.4315194
title: UWSCatCH: Urban Water Supply Catchment Contributions and Hydrological Statistics for large cities of the conterminous United States.

description: UWSCatCH extends and enhances the Urban Water Blueprint (McDonald et al., 2014) for a selection of 116 cities (population &gt; 150,000) and their associated surface water supply catchments in the conterminous United States. The two major enhancements to the Urban Water Blueprint are: [1] estimates of the relative contributions of each surface water catchment to each city's average water supply (as well as updated estimates of any contributions from groundwater); [2] NHDplusV2 reach codes for each water supply intake stream location and associated average flow estimates (regulated and unregulated) (local upstream USGS gage IDs are also provided). UWSCatCH also features a raster file with spatially distributed (1/24° grid) runoff (average of 1980 - 2012 reanalysis simulation) which is masked to watershed polygons (included as a shapefile) to explore spatial distribution of average runoff generation affecting each city. UWSCatCH is designed for use in the R package "gamut" (https://github.com/IMMM-SFA/gamut), and may be applied in a variety of regional and national scale research studies concerning drinking water supply to major US cities.
description: This research was supported by the US Department of Energy, Office of Science, as part of research in the MultiSector Dynamics, Earth and Environmental System Modeling Program.
description: {"references": ["Kao, S.-C., M. Ashfaq, B. S. Naz, R. Ur\u00eda Mart\u00ednez, D. Rastogi, R. Mei, Y. Jager, N. M. Samu, and M. J. Sale (2016), The Second Assessment of the Effects of Climate Change on Federal Hydropower, ORNL/SR-2015/357, Oak Ridge National Laboratory, Oak Ridge, TN, doi:10.2172/1340431.", "McDonald, R.I. and D. Shemie, Urban Water Blueprint: Mapping conservation solutions to the global water challenge. 2014, The Nature Conservancy: Washington, D.C.", "McKay, L., Bondelid, T., Dewald, T., Johnston, J., Moore, R., and Rea, A., \"NHDPlus Version 2: User Guide\", 2012.", "Naz, B. S., S.-C. Kao, M. Ashfaq, D. Rastogi, R. Mei, and L. C. Bowling (2016), Regional Hydrologic Response to Climate Change in the Conterminous United States Using High-resolution Hydroclimate Simulations, Global Planet. Change, 143, 100\u2013117, doi:10.1016/j.gloplacha.2016.06.003.", "U.S. Geological Survey. USGS Streamgages Linked to the Medium Resolution NHD. 2006, USGS."]}
DOI: 10.17188/1744136
title: Materials Data on Nd2Pd2O5 by Materials Project

description: Nd2Pd2O5 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.70 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.05 Å) and two longer (2.08 Å) Pd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Nd3+ and two equivalent Pd2+ atoms to form distorted ONd3Pd2 trigonal bipyramids that share corners with four equivalent ONd4 tetrahedra, corners with eight equivalent ONd3Pd2 trigonal bipyramids, an edgeedge with one ONd4 tetrahedra, edges with five equivalent ONd3Pd2 trigonal bipyramids, and a faceface with one ONd3Pd2 trigonal bipyramid. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with sixteen equivalent ONd3Pd2 trigonal bipyramids, edges with two equivalent ONd4 tetrahedra, and edges with four equivalent ONd3Pd2 trigonal bipyramids.
DOI: 10.17188/1744137
title: Materials Data on Tl2HgBi by Materials Project

description: HgTl2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgTl2Bi ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent Tl atoms. Both Hg–Tl bond lengths are 2.98 Å. Tl is bonded in a linear geometry to one Hg and one Bi atom. The Tl–Bi bond length is 2.82 Å. Bi is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1744138
title: Materials Data on SrMnO3 by Materials Project

description: SrMnO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight MnO6 octahedra. There are six shorter (2.77 Å) and six longer (2.79 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with seven MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sr–O bond distances ranging from 2.77–2.83 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mn–O bond lengths are 1.93 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent SrO12 cuboctahedra, corners with three equivalent MnO6 octahedra, faces with seven SrO12 cuboctahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.91 Å) and three longer (1.94 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Sr2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms.
DOI: 10.17188/1744139
title: Materials Data on MgGe3 by Materials Project

description: MgGe3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.75–3.18 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to three equivalent Mg and five Ge atoms. There are one shorter (2.59 Å) and four longer (2.83 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Mg and two equivalent Ge atoms.
DOI: 10.17188/1744141
title: Materials Data on Li6V3P8O29 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: 10.17188/1744142
title: Materials Data on Sb2Te by Materials Project

description: Sb2Te crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sb1+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Sb–Te bond lengths are 3.04 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Sb1+ atoms.
DOI: 10.17188/1744143
title: Materials Data on Ni3(SbTe)2 by Materials Project

description: Ni3(SbTe)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to three Sb1- and three Te2- atoms to form a mixture of edge, corner, and face-sharing NiSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.56 Å) and one longer (2.60 Å) Ni–Sb bond lengths. There are one shorter (2.57 Å) and two longer (2.66 Å) Ni–Te bond lengths. In the second Ni2+ site, Ni2+ is bonded to three Sb1- and three Te2- atoms to form a mixture of edge, corner, and face-sharing NiSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are one shorter (2.57 Å) and two longer (2.65 Å) Ni–Sb bond lengths. There are two shorter (2.54 Å) and one longer (2.61 Å) Ni–Te bond lengths. In the third Ni2+ site, Ni2+ is bonded to three Sb1- and three Te2- atoms to form a mixture of edge, corner, and face-sharing NiSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.61 Å) and one longer (2.65 Å) Ni–Sb bond lengths. There are two shorter (2.64 Å) and one longer (2.70 Å) Ni–Te bond lengths. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 4-coordinate geometry to four Ni2+ atoms. In the second Sb1- site, Sb1- is bonded in a 5-coordinate geometry to five Ni2+ atoms. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ni2+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ni2+ atoms.
DOI: 10.17188/1744144
title: Materials Data on LiNi2OF3 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: 10.17188/1744145
title: Materials Data on LiMo2(PO4)3 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: 10.17188/1744146
title: Materials Data on Pm3Ag by Materials Project

description: Pm3Ag is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded in a distorted see-saw-like geometry to four equivalent Ag atoms. There are two shorter (3.35 Å) and two longer (3.53 Å) Pm–Ag bond lengths. Ag is bonded to twelve equivalent Pm atoms to form a mixture of face and corner-sharing AgPm12 cuboctahedra.
DOI: 10.17188/1744147
title: Materials Data on Sr4Mn2CoO9 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: 10.17188/1744148
title: Materials Data on Li5Mn4O8 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: 10.17188/1744149
title: Materials Data on Na3Al3Si3O16 by Materials Project

description: Na3Al3Si3O16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted hexagonal planar geometry to three equivalent Na and three equivalent O atoms. All O–O bond lengths are 1.75 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom.
DOI: 10.17188/1744150
title: Materials Data on Er4Ga12Ni by Materials Project

description: Er4NiGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with twelve equivalent ErGa12 cuboctahedra, edges with twelve equivalent GaEr4Ga8 cuboctahedra, faces with six equivalent ErGa12 cuboctahedra, faces with six equivalent GaEr4Ga8 cuboctahedra, and faces with two equivalent NiGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.05 Å) Er–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaEr4Ga8 cuboctahedra and faces with eight equivalent ErGa12 cuboctahedra. All Ni–Ga bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, corners with four equivalent NiGa6 octahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with six equivalent GaEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.81 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Er, one Ni, and four equivalent Ga atoms.
DOI: 10.17188/1744151
title: Materials Data on Ba2NbCrO6 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: 10.17188/1744153
title: Materials Data on La2Ni2I by Materials Project

description: La2Ni2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to six equivalent Ni and three equivalent I atoms. There are three shorter (2.98 Å) and three longer (3.02 Å) La–Ni bond lengths. All La–I bond lengths are 3.48 Å. Ni is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.37 Å. I is bonded in a 6-coordinate geometry to six equivalent La atoms.
DOI: 10.17188/1744154
title: Materials Data on CeNi2N17O24 by Materials Project

description: (Ni)4(Ce(NO2)12)2(N2)5 crystallizes in the cubic Pn-3 space group. The structure is zero-dimensional and consists of ten ammonia molecules, four nickel molecules, and two Ce(NO2)12 clusters. In each Ce(NO2)12 cluster, Ce3+ is bonded in a cuboctahedral geometry to twelve equivalent O2- atoms. All Ce–O bond lengths are 2.68 Å. N+2.18+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.26 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+ and one N+2.18+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.18+ atom.
DOI: 10.17188/1744155
title: Materials Data on Y4Si2Sn13(SbO14)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: 10.17188/1744156
title: Materials Data on Ta(C2N3)3 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: 10.17188/1744157
title: Materials Data on Ho2Mo2C3 by Materials Project

description: Ho2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho3+ is bonded to five C4- atoms to form distorted HoC5 square pyramids that share corners with two equivalent HoC5 square pyramids, corners with seven equivalent MoC4 trigonal pyramids, edges with five equivalent HoC5 square pyramids, and edges with three equivalent MoC4 trigonal pyramids. There are a spread of Ho–C bond distances ranging from 2.42–2.59 Å. Mo3+ is bonded to four C4- atoms to form MoC4 trigonal pyramids that share corners with seven equivalent HoC5 square pyramids, corners with three equivalent MoC4 trigonal pyramids, edges with three equivalent HoC5 square pyramids, and edges with two equivalent MoC4 trigonal pyramids. There are a spread of Mo–C bond distances ranging from 2.04–2.13 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Ho3+ and two equivalent Mo3+ atoms to form CHo4Mo2 octahedra that share corners with twelve equivalent CHo3Mo3 octahedra, edges with two equivalent CHo4Mo2 octahedra, and faces with two equivalent CHo3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. In the second C4- site, C4- is bonded to three equivalent Ho3+ and three equivalent Mo3+ atoms to form CHo3Mo3 octahedra that share corners with six equivalent CHo4Mo2 octahedra, edges with six equivalent CHo3Mo3 octahedra, and a faceface with one CHo4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 43–57°.
DOI: 10.17188/1744158
title: Materials Data on Li2Ca5N4 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