cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744109
title: Materials Data on Cr(SbO3)2 by Materials Project

description: Cr(SbO3)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.13 Å) and four longer (2.33 Å) Cr–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CrO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1744110
title: Materials Data on ZrTaCo4 by Materials Project

description: ZrTaCo4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ta and twelve equivalent Co atoms. All Zr–Ta bond lengths are 2.96 Å. All Zr–Co bond lengths are 2.83 Å. Ta is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Co atoms. All Ta–Co bond lengths are 2.83 Å. Co is bonded to three equivalent Zr, three equivalent Ta, and six equivalent Co atoms to form a mixture of corner, edge, and face-sharing CoZr3Ta3Co6 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.42 Å) Co–Co bond lengths.
DOI: 10.17188/1744111
title: Materials Data on Cs2ScHgI6 by Materials Project

description: Cs2ScHgI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent HgI6 octahedra. All Cs–I bond lengths are 4.35 Å. Sc2+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.91 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.24 Å. I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Sc2+, and one Hg2+ atom.
DOI: 10.17188/1744113
title: Materials Data on Cs3Cl5O by Materials Project

description: (Cs3Cl5)2O2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of two water molecules and one Cs3Cl5 framework. In the Cs3Cl5 framework, Cs is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.29–3.85 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 7-coordinate geometry to six equivalent Cs and one Cl atom. The Cl–Cl bond length is 2.66 Å. In the second Cl site, Cl is bonded in a 4-coordinate geometry to four equivalent Cs atoms. In the third Cl site, Cl is bonded in a 7-coordinate geometry to six equivalent Cs and one Cl atom.
DOI: 10.17188/1744114
title: Materials Data on ScInCo2 by Materials Project

description: ScCo2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScCo2In ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Co atoms. Both Sc–Co bond lengths are 2.06 Å. Co is bonded in a linear geometry to one Sc and one In atom. The Co–In bond length is 2.54 Å. In is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1744115
title: Materials Data on MnGaFe2 by Materials Project

description: Fe2MnGa crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Fe2MnGa ribbons oriented in the (0, 0, 1) direction. Mn is bonded in a linear geometry to two equivalent Fe atoms. Both Mn–Fe bond lengths are 2.52 Å. Fe is bonded in a linear geometry to one Mn and one Ga atom. The Fe–Ga bond length is 2.40 Å. Ga is bonded in a linear geometry to two equivalent Fe atoms.
DOI: 10.17188/1744116
title: Materials Data on TcN2 by Materials Project

description: TcN2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc6+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Tc–N bond lengths are 2.12 Å. N3- is bonded to four equivalent Tc6+ atoms to form a mixture of corner and edge-sharing NTc4 tetrahedra.
DOI: 10.17188/1744117
title: Materials Data on TaNb(AgO3)2 by Materials Project

description: TaNb(AgO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra and corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Ta–O bond distances ranging from 1.92–2.12 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Nb–O bond distances ranging from 1.94–2.14 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.45 Å) and one longer (2.50 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.46 Å) and one longer (2.48 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.50–2.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Nb5+, and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Nb5+, and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Nb5+, and two Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Nb5+, and two Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ta5+, one Nb5+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1744118
title: Materials Data on Yb36Sn23 by Materials Project

description: Yb36Sn23 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are eight inequivalent Yb sites. In the first Yb site, Yb is bonded to six Sn atoms to form distorted YbSn6 octahedra that share an edgeedge with one YbSn6 octahedra and an edgeedge with one YbSn4 tetrahedra. There are a spread of Yb–Sn bond distances ranging from 3.35–3.47 Å. In the second Yb site, Yb is bonded to four Sn atoms to form YbSn4 tetrahedra that share an edgeedge with one YbSn6 octahedra and an edgeedge with one YbSn4 tetrahedra. There are two shorter (3.21 Å) and two longer (3.23 Å) Yb–Sn bond lengths. In the third Yb site, Yb is bonded to four Sn atoms to form distorted edge-sharing YbSn4 tetrahedra. There are two shorter (3.12 Å) and two longer (3.19 Å) Yb–Sn bond lengths. In the fourth Yb site, Yb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.14–3.38 Å. In the fifth Yb site, Yb is bonded in a 4-coordinate geometry to four Sn atoms. There are two shorter (3.15 Å) and two longer (3.31 Å) Yb–Sn bond lengths. In the sixth Yb site, Yb is bonded in a 4-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.22–3.83 Å. In the seventh Yb site, Yb is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.21–3.58 Å. In the eighth Yb site, Yb is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.21–3.57 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 3.12 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb atoms. In the third Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to eight Yb atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Yb atoms. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to ten Yb atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to eight Yb atoms. In the eighth Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the ninth Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom.
DOI: 10.17188/1744119
title: Materials Data on Er4MgRh by Materials Project

description: MgEr4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Er atoms to form a mixture of corner and face-sharing MgEr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Er bond distances ranging from 3.30–3.53 Å. There are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Er, and three equivalent Rh atoms. All Er–Er bond lengths are 3.51 Å. All Er–Rh bond lengths are 2.80 Å. In the second Er site, Er is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Er, and two equivalent Rh atoms. All Er–Er bond lengths are 3.62 Å. Both Er–Rh bond lengths are 2.80 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mg, ten Er, and two equivalent Rh atoms. All Er–Er bond lengths are 3.58 Å. Both Er–Rh bond lengths are 3.50 Å. Rh is bonded in a 6-coordinate geometry to nine Er atoms.
DOI: 10.17188/1744120
title: Materials Data on Sr2La2CuRuO8 by Materials Project

description: Sr2La2RuCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.77 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.78 Å. Ru5+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.16 Å) Ru–O bond lengths. Cu1+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.19 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one La3+, and one Ru5+ atom to form distorted OSr4LaRu octahedra that share corners with seventeen OLa4Cu2 octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent La3+, and one Cu1+ atom to form distorted OSrLa4Cu octahedra that share corners with seventeen OLa4Cu2 octahedra, edges with eight OSr4LaRu octahedra, and faces with four equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Cu1+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ru5+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.
DOI: 10.17188/1744121
title: Materials Data on NbMoW2 by Materials Project

description: NbW2Mo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbW2Mo ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent W atoms. Both Nb–W bond lengths are 2.32 Å. W is bonded in a linear geometry to one Nb and one Mo atom. The W–Mo bond length is 2.26 Å. Mo is bonded in a linear geometry to two equivalent W atoms.
DOI: 10.17188/1744122
title: Materials Data on NdPt by Materials Project

description: NdPt crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd2+ is bonded in a 7-coordinate geometry to seven equivalent Pt2- atoms. There are a spread of Nd–Pt bond distances ranging from 2.95–3.13 Å. Pt2- is bonded in a 7-coordinate geometry to seven equivalent Nd2+ atoms.
DOI: 10.17188/1744123
title: Materials Data on LiFePO4 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: 10.17188/1744124
title: Materials Data on Mg2Ta2MnO8 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: 10.17188/1744127
title: Materials Data on LiVTe(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: 10.17188/1744128
title: Materials Data on LiVSi4(HO6)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: 10.5281/zenodo.3765243
title: Predicted carbon-13 NMR data of Natural Products (PNMRNP)

description: PNMRNP is an SDF file that reports the structure, properties and classification of 211,280 natural products. The starting point of this work (January 2019) was ISDB which contains csv files of the UNPD data base (Gu J et al., PLOS ONE 2013, 8, e62839, doi:10.1371/journal.pone.0062839) and which are packaged with the ISDB mass spectrometry fragmentation database (Allard PM et al., <em>Anal. Chem.</em> 2016, 88, 6, 3317-3323, doi: 10.1021/acs.analchem.5b04804). Starting from InChI strings of compounds, 2D structures with configuration data were produced mainly from the RDKit cheminformatic toolkit. Pubchem identifiers were searched for the compounds and used as keys to give names and synonyms to molecules. Carbon atoms in molecular structures were associated to <sup>13</sup>C NMR chemical shift values using nmrshiftdb2. A three-level classification of compounds according to sub-structure presence is proposed. A compound may be classified as a terpene (level 1) as a sesquiterpene (level 2) and as an eudesmane (level 3). Version 2 of PNMRNP includes the classification of organic compounds according to ClassyFire. Version 3 of PNMRNP includes <sup>13</sup>C NMR chemical shifts calculated using ACD/Labs C+H NMR Predictors and DB.
DOI: 10.17188/1744129
title: Materials Data on ZnS 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: 10.17188/1744130
title: Materials Data on BaPO3F by Materials Project

description: BaPO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.26 Å. There are one shorter (2.93 Å) and one longer (3.37 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.78–3.31 Å. The Ba–F bond length is 2.79 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.65 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. The P–F bond length is 1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom.
DOI: 10.25390/caryinstitute.11572944.v1
title: Cary Environmental Monitoring Program 3-Minute Meteorological and Solar Radiation Data (2011-2019)

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, the 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:<br>Cary Institute of Ecosystem Studies, Environmental Monitoring Program. 2020 (or current year). Cary Institute of Ecosystem Studies, Box AB, Millbrook, NY 12545, www.caryinstitute.org.<br>Those wishing to publish data from the Cary Institute of Ecosystem Studies, Environmental Monitoring Program are encouraged to contact Data Manager Vicky Kelly, kellyv@caryinstitute.org.
DOI: 10.17188/1744131
title: Materials Data on Dy2Ni17 by Materials Project

description: Dy2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.89–3.21 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to twenty Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.83–3.11 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Dy and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.37–2.70 Å. In the second Ni site, Ni is bonded to two equivalent Dy and ten Ni atoms to form NiDy2Ni10 cuboctahedra that share corners with fourteen NiDy2Ni10 cuboctahedra, edges with six equivalent NiDy3Ni9 cuboctahedra, and faces with ten NiDy2Ni10 cuboctahedra. There are four shorter (2.38 Å) and four longer (2.39 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Dy and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.36–2.51 Å. In the fourth Ni site, Ni is bonded to three Dy and nine Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiDy3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.38 Å.
DOI: 10.17188/1744132
title: Materials Data on H12C4N2O9 by Materials Project

description: (NH4)2(HC2O4)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, four water molecules, and eight HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C3+ and one H1+ atom.