cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284009
title: Materials Data on Ba4La2Ti3Nb2O18 by Materials Project

description: Ba4La2Ti3Nb2O18 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.18 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent NbO6 octahedra, and faces with four TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.91 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent NbO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There is three shorter (1.95 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.01 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with three equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (1.90 Å) and three longer (2.16 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent La3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one La3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one La3+, and two Ti4+ atoms.
DOI: 10.17188/1284014
title: Materials Data on NaCeH2S2O9 by Materials Project

description: NaCe(SO4)2(H2O) crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.81 Å. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.49–2.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ce3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ce3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, and one S6+ atom.
DOI: 10.5281/zenodo.4480390
title: Zheng et al-Insects-Bacterial Composition and Diversity of the Digestive Tract of Odontomachus monticola Forel and Ectomomyrmex javanus Mayr-Supplementary files

description: Figure S1: Rarefaction curves of bacterial ASVs for all samples Table S1: Diversity indices of bacterial communities between the two ponerine ant species Table S2: Diversity indices of bacterial communities in the infrabuccal pockets and guts of workers and larvae Table S3: ANOSIM analysis of bacterial communities across infrabuccal pockets, guts of workers, and larvae (<em>p</em>-values).
DOI: 10.5281/zenodo.4011381
title: Zheng et al-Insects-Bacterial Composition and Diversity of the Digestive Tract of Odontomachus monticola Forel and Ectomomyrmex javanus Mayr-Supplementary files

description: Figure S1: Rarefaction curves of bacterial ASVs for all samples Table S1: Diversity indices of bacterial communities between the two ponerine ant species Table S2: Diversity indices of bacterial communities in the infrabuccal pockets and guts of workers and larvae Table S3: ANOSIM analysis of bacterial communities across infrabuccal pockets, guts of workers, and larvae (<em>p</em>-values).
DOI: 10.6084/m9.figshare.13370504.v5
title: Speedtest Open Data - Australia 2020-04-01 extract

description: This is an Australian extract of Speedtest Open data available at Amazon WS (link below - opendata.aws).<br>AWS data licence is "CC BY-NC-SA 4.0", so use of this data must be:- non-commercial (NC)- reuse must be share-alike (SA)(add same licence).This restricts the standard CC-BY Figshare licence.<br>A world speedtest open data was dowloaded (&gt;400Mb, 7M lines of data). An extract of Australia's location (lat, long) revealed 88,000 lines of data (attached as csv).<br>A Jupyter notebook of extract process is attached.A link to Twitter thread of outputs provided.A link to Data tutorial provided (GitHub), including Jupyter Notebook to analyse World Speedtest data, selecting one US State.<br>Data Shows:- 3.1M speedtests- 762,000 devices- 88,000 grid locations (600m * 600m), summarised as a point- average speed 33.7Mbps (down), 12.4M (up)- Max speed 724Mbps- data is for 600m * 600m grids, showing average speed up/down, number of tests, and number of users (IP). Added centroid, and now lat/long.<br>See tweet of image of centroids also attached.<br>Versions:v5 - add Jupyter Notebook inc Histograms.v4 - added Melb choropleth (png 50Mpix) inc legend. (To do - add Melb.geojson)v3 - Add super fast data (&gt;100Mbps) less than 1% of data - 697 lines. Includes png of superfast.plot(). Link below to Google Maps version of superfast data points. Also Google map of first 100 data points - sample data. Geojson format for loading into GeoPandas, per Jupyter Notebook. New version of Jupyter Notebook, v.1.1.v2 - add centroids image.v1 - initial data load.
DOI: 10.6084/m9.figshare.13370504.v6
title: Speedtest Open Data - Australia 2020-04-01 extract

description: This is an Australian extract of Speedtest Open data available at Amazon WS (link below - opendata.aws).<br>AWS data licence is "CC BY-NC-SA 4.0", so use of this data must be:- non-commercial (NC)- reuse must be share-alike (SA)(add same licence).This restricts the standard CC-BY Figshare licence.<br>A world speedtest open data was dowloaded (&gt;400Mb, 7M lines of data). An extract of Australia's location (lat, long) revealed 88,000 lines of data (attached as csv).<br>A Jupyter notebook of extract process is attached.A link to Twitter thread of outputs provided.A link to Data tutorial provided (GitHub), including Jupyter Notebook to analyse World Speedtest data, selecting one US State.<br>Data Shows:- 3.1M speedtests- 762,000 devices- 88,000 grid locations (600m * 600m), summarised as a point- average speed 33.7Mbps (down), 12.4M (up)- Max speed 724Mbps- data is for 600m * 600m grids, showing average speed up/down, number of tests, and number of users (IP). Added centroid, and now lat/long.<br>See tweet of image of centroids also attached.<br>Versions:v6 - Add Q3 20 data. Rename geojson AUS data as Q2. Add comparative Histogram. Calc in International.ipynb.v5 - add Jupyter Notebook inc Histograms.v4 - added Melb choropleth (png 50Mpix) inc legend. (To do - add Melb.geojson)v3 - Add super fast data (&gt;100Mbps) less than 1% of data - 697 lines. Includes png of superfast.plot(). Link below to Google Maps version of superfast data points. Also Google map of first 100 data points - sample data. Geojson format for loading into GeoPandas, per Jupyter Notebook. New version of Jupyter Notebook, v.1.1.v2 - add centroids image.v1 - initial data load.
DOI: 10.17188/1284018
title: Materials Data on Pu2Te3 by Materials Project

description: Pu2Te3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Pu3+ sites. In the first Pu3+ site, Pu3+ is bonded to eight Te2- atoms to form a mixture of distorted corner, edge, and face-sharing PuTe8 hexagonal bipyramids. There are a spread of Pu–Te bond distances ranging from 3.10–3.37 Å. In the second Pu3+ site, Pu3+ is bonded to eight Te2- atoms to form a mixture of distorted corner, edge, and face-sharing PuTe8 hexagonal bipyramids. There are a spread of Pu–Te bond distances ranging from 3.12–3.34 Å. In the third Pu3+ site, Pu3+ is bonded to eight Te2- atoms to form a mixture of distorted corner, edge, and face-sharing PuTe8 hexagonal bipyramids. There are a spread of Pu–Te bond distances ranging from 3.13–3.35 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Pu3+ atoms. In the second Te2- site, Te2- is bonded to five Pu3+ atoms to form a mixture of distorted corner, edge, and face-sharing TePu5 square pyramids. In the third Te2- site, Te2- is bonded to five Pu3+ atoms to form a mixture of distorted corner, edge, and face-sharing TePu5 square pyramids.
DOI: 10.17188/1284019
title: Materials Data on Yb2Ba2Al4Si3(N5O2)2 (SG:1) 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: 10.17188/1284022
title: Materials Data on NaYbTiNbO6F by Materials Project

description: NaYbTiNbO6F crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with four equivalent YbO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.63–2.69 Å. Both Na–F bond lengths are 2.29 Å. Yb3+ is bonded to six O2- and two equivalent F1- atoms to form distorted YbO6F2 hexagonal bipyramids that share edges with two equivalent YbO6F2 hexagonal bipyramids, edges with four equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.53–2.61 Å. Both Yb–F bond lengths are 2.21 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with four equivalent YbO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There is four shorter (1.95 Å) and two longer (1.98 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent YbO6F2 hexagonal bipyramids, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Nb–O bond distances ranging from 1.98–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Yb3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. F1- is bonded to two equivalent Na1+ and two equivalent Yb3+ atoms to form corner-sharing FNa2Yb2 tetrahedra.
DOI: 10.17188/1284023
title: Materials Data on Na2Al2Si3(HO3)4 (SG:1) 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: 10.17188/1284024
title: Materials Data on Te16Rh11 by Materials Project

description: Rh11Te16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to two Rh and five Te atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Rh–Rh bond lengths. There are a spread of Rh–Te bond distances ranging from 2.65–2.89 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.57–2.79 Å. In the third Rh site, Rh is bonded to six Te atoms to form a mixture of distorted corner and face-sharing RhTe6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Rh–Te bond distances ranging from 2.62–2.85 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to one Rh and four Te atoms. There are a spread of Rh–Te bond distances ranging from 2.58–2.73 Å. In the fifth Rh site, Rh is bonded to six Te atoms to form a mixture of distorted corner, edge, and face-sharing RhTe6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Rh–Te bond distances ranging from 2.64–3.04 Å. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to one Rh and five Te atoms. There are a spread of Rh–Te bond distances ranging from 2.61–2.81 Å. There are eight inequivalent Te sites. In the first Te site, Te is bonded in a distorted water-like geometry to two Rh atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to five Rh atoms. In the third Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the fourth Te site, Te is bonded in a distorted T-shaped geometry to three Rh atoms. In the fifth Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the sixth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the seventh Te site, Te is bonded in a 4-coordinate geometry to four Rh atoms. In the eighth Te site, Te is bonded to four Rh atoms to form a mixture of distorted corner and edge-sharing TeRh4 trigonal pyramids.
DOI: 10.17188/1284027
title: Materials Data on Ba4TlBiPb2O9 by Materials Project

description: Ba4TlPb2BiO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four O2- atoms. There are two shorter (2.72 Å) and two longer (2.73 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.34 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.81 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four O2- atoms. There are two shorter (2.72 Å) and two longer (2.80 Å) Ba–O bond lengths. Tl1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Tl–O bond lengths. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Pb–O bond lengths. In the second Pb3+ site, Pb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Pb–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–O bond distances ranging from 2.04–2.21 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–O bond distances ranging from 2.04–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Tl1+, and one Pb3+ atom. The O–Tl bond length is 2.20 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pb3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Pb3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Tl1+, and one Pb3+ atom. The O–Tl bond length is 2.19 Å. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Pb3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Tl1+, and one Pb3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+, one Tl1+, and one Pb3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pb3+, and one Bi3+ atom.
DOI: 10.17188/1284028
title: Materials Data on Fe24N11 by Materials Project

description: Fe24N11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.89–1.95 Å. In the second Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the third Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.93 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.95 Å. In the fifth Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.96 Å. In the sixth Fe site, Fe is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.88–1.97 Å. In the seventh Fe site, Fe is bonded in a distorted bent 120 degrees geometry to two N atoms. There is one shorter (1.90 Å) and one longer (1.93 Å) Fe–N bond length. In the eighth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.89 Å. In the ninth Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.86–1.93 Å. In the tenth Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.87–1.94 Å. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Fe–N bond distances ranging from 1.86–1.96 Å. In the twelfth Fe site, Fe is bonded in an L-shaped geometry to two N atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Fe–N bond length. There are six inequivalent N sites. In the first N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. In the second N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. In the third N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. In the fourth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. In the fifth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. In the sixth N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°.
DOI: 10.17188/1284029
title: Materials Data on Tb4F15 (SG:167) 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