cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744981
title: Materials Data on Pm2GaHg by Materials Project

description: Pm2HgGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Ga atoms. All Pm–Hg bond lengths are 3.26 Å. All Pm–Ga bond lengths are 3.26 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1744982
title: Materials Data on LiMnF3 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: 10.17188/1744983
title: Materials Data on SiAu3 by Materials Project

description: Au3Si is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Au+1.33+ sites. In the first Au+1.33+ site, Au+1.33+ is bonded to four equivalent Au+1.33+ and four equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing AuSi4Au4 tetrahedra. All Au–Au bond lengths are 2.85 Å. All Au–Si bond lengths are 2.85 Å. In the second Au+1.33+ site, Au+1.33+ is bonded in a distorted body-centered cubic geometry to eight equivalent Au+1.33+ atoms. Si4- is bonded in a body-centered cubic geometry to eight equivalent Au+1.33+ atoms.
DOI: 10.25345/c5g21x
title: MassIVE MSV000086801 - GNPS_Impact of BSH in mice exposed to IHC vs. air
title: Untargeted LC-MS/MS data for fecal samples collected from 4 experimental groups of mice: BSH-/Air, BSH-/IHC, BSH+/Air, and BSH+/IHC. This dataset looks at the effects of BSH on mice exposed to air vs. intermittent hypoxia.
DOI: 10.17188/1744985
title: Materials Data on HoO2 by Materials Project

description: HoO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.44 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Ho atoms. In the second O site, O is bonded to four equivalent Ho atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra.
DOI: 10.17188/1744986
title: Materials Data on Y2WO6 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: 10.17188/1744988
title: Materials Data on H3Pd4 by Materials Project

description: Pd4H3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Pd4H3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent H atoms. All Pd–H bond lengths are 1.92 Å. In the second Pd site, Pd is bonded to six H atoms to form a mixture of edge and corner-sharing PdH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.22 Å) Pd–H bond lengths. There are two inequivalent H sites. In the first H site, H is bonded to six Pd atoms to form a mixture of edge and corner-sharing HPd6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second H site, H is bonded to six equivalent Pd atoms to form a mixture of edge and corner-sharing HPd6 octahedra. The corner-sharing octahedral tilt angles are 6°.
DOI: 10.17188/1744990
title: Materials Data on Sr2SnO4 by Materials Project

description: Sr2SnO4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.04 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are two shorter (2.08 Å) and four longer (2.09 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OSr4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1744991
title: Materials Data on SiH12C4(N5F3)2 by Materials Project

description: (C2N5H6)2SiF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two schembl11294853 molecules and one SiF6 cluster. In the SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.71–1.73 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1744992
title: Materials Data on ErSiOs2C by Materials Project

description: ErOs2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Er–C bond lengths are 2.67 Å. Os+1.50- is bonded in a 4-coordinate geometry to three equivalent Si4+ and one C4- atom. There are two shorter (2.47 Å) and one longer (2.48 Å) Os–Si bond lengths. The Os–C bond length is 1.88 Å. Si4+ is bonded in a 6-coordinate geometry to six equivalent Os+1.50- atoms. C4- is bonded to four equivalent Er3+ and two equivalent Os+1.50- atoms to form a mixture of edge and corner-sharing CEr4Os2 octahedra. The corner-sharing octahedral tilt angles are 22°.
DOI: 10.25390/caryinstitute.11553219.v1
title: Cary Environmental Monitoring Program Daily Meteorological and Solar Radiation Data: 1988-2019

description: The Cary Institute of Ecosystem Studies Environmental Monitoring Program is a long-term data collection program designed to understand how the environment changes over time. The program includes monitoring of climate including temperature and precipitation, as well as variables related to air pollution, such as acid deposition and ozone, and water pollution and other streamwater chemistry. Our solar radiation monitoring includes diffuse and global photosynthetically active radiation (PAR), diffuse and global shortwave radiation, net radiation and UV. Long-term monitoring of solar radiation provides us with an understanding of atmospheric energy dynamics, which can affect natural and human systems. The Cary Institute of Ecosystem Studies, Environmental Monitoring Program furnishes data under the following conditions: The data have received quality assurance scrutiny by our program, and, although we are confident of the accuracy of these data, Cary Institute will not be held liable for errors in these data. Data are subject to change resulting from updates in data screening or models used. Data citation: The following is a standard citation for referencing data from the Cary Institute of Ecosystem Studies, Environmental Monitoring Program:Cary Institute of Ecosystem Studies, Environmental Monitoring Program. 2018 (or current year). Cary Institute of Ecosystem Studies, Box AB, Millbrook, NY 12545, www.caryinstitute.org.Those wishing to publish data from Cary Institute of Ecosystem Studies, Environmental Monitoring Program are encouraged to contact data manager Vicky Kelly, kellyv@caryinstitute.org.
DOI: 10.17188/1744993
title: Materials Data on ErRhO3 by Materials Project

description: ErRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.21–2.72 Å. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Rh–O bond distances ranging from 2.07–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OEr2Rh2 trigonal pyramids.
DOI: 10.17188/1744994
title: Materials Data on Na3(PO4)2 by Materials Project

description: Na3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with five PO4 tetrahedra, and edges with four NaO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three PO4 tetrahedra, edges with five NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, corners with five PO4 tetrahedra, and edges with three NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Na–O bond distances ranging from 2.34–2.65 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with seven NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Na and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Na atoms. In the sixth O site, O is bonded to three Na and one P atom to form distorted corner-sharing ONa3P tetrahedra. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom.
DOI: 10.17188/1744995
title: Materials Data on Cd2TeSe by Materials Project

description: Cd2TeSe is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cd2+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form corner-sharing CdTe2Se2 tetrahedra. Both Cd–Te bond lengths are 2.84 Å. Both Cd–Se bond lengths are 2.72 Å. Te2- is bonded to four equivalent Cd2+ atoms to form TeCd4 tetrahedra that share corners with four equivalent TeCd4 tetrahedra and corners with eight equivalent SeCd4 tetrahedra. Se2- is bonded to four equivalent Cd2+ atoms to form SeCd4 tetrahedra that share corners with four equivalent SeCd4 tetrahedra and corners with eight equivalent TeCd4 tetrahedra.
DOI: 10.17188/1744996
title: Materials Data on Li4AlCr3O8 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: 10.17188/1744997
title: Materials Data on Li4V3CrO8 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: 10.17188/1744998
title: Materials Data on ZrCrCuS4 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: 10.17188/1744999
title: Materials Data on LiB2H11N2 by Materials Project

description: LiB2N2H11 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiB2N2H11 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Li–N bond length is 2.05 Å. There are a spread of Li–H bond distances ranging from 1.99–2.25 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.59 Å. All B–H bond lengths are 1.22 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There is one shorter (1.24 Å) and two longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the seventh H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the ninth H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1745000
title: Materials Data on Sr3(InN2)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: 10.17188/1745001
title: Materials Data on GdFeAsO by Materials Project

description: GdFeAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Gd–As bond lengths are 3.33 Å. All Gd–O bond lengths are 2.29 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Fe2+ atoms. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1745002
title: Materials Data on Li3Co4SnO8 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: 10.17188/1745003
title: Materials Data on RbRuN2 by Materials Project

description: RbRuN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.13–3.50 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. All Ru–N bond lengths are 1.88 Å. In the second Ru5+ site, Ru5+ is bonded to four N3- atoms to form corner-sharing RuN4 tetrahedra. There are a spread of Ru–N bond distances ranging from 1.87–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Ru5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Rb1+ and two Ru5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three equivalent Rb1+ and two Ru5+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Rb1+ and two equivalent Ru5+ atoms.
DOI: 10.17188/1745004
title: Materials Data on V2O3 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: 10.17188/1745005
title: Materials Data on Ba3ZrN3 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: 10.17188/1745006
title: Materials Data on FeOF 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: 10.17188/1745007
title: Materials Data on CsCu5S3 by Materials Project

description: CsCu5S3 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.65 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.40 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.40 Å. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and five Cu1+ atoms.
DOI: 10.17188/1745008
title: Materials Data on Ta2OsSe6 by Materials Project

description: (TaSe2)2OsSe2 is Cyanogen Chloride-like structured and crystallizes in the trigonal R32 space group. The structure is zero-dimensional and consists of six osmium diselenide molecules and twelve tantalum selenide molecules.
DOI: 10.17188/1745009
title: Materials Data on Li3Fe3(WO6)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: 10.17188/1745011
title: Materials Data on Li3Mn(NiO3)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: 10.17188/1745012
title: Materials Data on BeO 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: 10.17188/1745013
title: Materials Data on Gd2AlZn by Materials Project

description: Gd2ZnAl 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 four equivalent Zn and four equivalent Al atoms. All Gd–Zn bond lengths are 3.16 Å. All Gd–Al bond lengths are 3.16 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.