cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288154
title: Materials Data on MnH16C4N(OF2)2 by Materials Project

description: MnH4(OF2)2N(CH3)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four MnH4(OF2)2 clusters. In each MnH4(OF2)2 cluster, Mn2+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mn–O bond lengths are 2.31 Å. There is two shorter (1.86 Å) and two longer (1.92 Å) Mn–F bond length. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1288156
title: Materials Data on MnH12C2NCl3O2 by Materials Project

description: MnH4O2Cl3(CH3)2NH2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight dimethylazanium molecules and four MnH4O2Cl3 ribbons oriented in the (0, 0, 1) direction. In each MnH4O2Cl3 ribbon, Mn2+ is bonded to two O2- and four Cl1- atoms to form corner-sharing MnCl4O2 octahedra. The corner-sharing octahedral tilt angles are 52°. Both Mn–O bond lengths are 2.23 Å. There are a spread of Mn–Cl bond distances ranging from 2.53–2.59 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom.
DOI: 10.17188/1288157
title: Materials Data on Li3Cr13Ni3(SO4)24 (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: 10.17188/1288159
title: Materials Data on Ti3V2O9 (SG:15) 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: 10.17188/1288160
title: Materials Data on Na3CrH14(C3O8)2 by Materials Project

description: Na3CrH14(C3O8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.68 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share an edgeedge with one NaO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.35–2.74 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent NaO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are seven 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 0.99 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cr3+, and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one C2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.
DOI: 10.17188/1288161
title: Materials Data on VH10SO10 (SG:31) 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: 10.17188/1288162
title: Materials Data on V2Ni(H4O5)2 (SG:15) 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: 10.17188/1288163
title: Materials Data on HoP by Materials Project

description: HoP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing HoP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–P bond lengths are 2.82 Å. P3- is bonded to six equivalent Ho3+ atoms to form a mixture of edge and corner-sharing PHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.6084/m9.figshare.13370504.v8
title: Speedtest Open Data - Australia 2020 Q2, Q3, Q4 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: (Q2)- 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:v8 - Added Q4 data geojson. Add Q3, Q4 Hist pic.v7 - Rename to include Q2, Q3 in Title.v6 - Add Q3 20 data. Rename geojson AUS data as Q2. Add comparative Histogram. Calc in International.ipynb.v5 - add Jupyter Notebook inc Histograms. Hist is count of geo-locations avg download speed (unweighted by tests).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: 10.17188/1288164
title: Materials Data on NaP by Materials Project

description: NaP crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P1- atoms. There are a spread of Na–P bond distances ranging from 2.88–3.02 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six P1- atoms. There are a spread of Na–P bond distances ranging from 2.94–3.10 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent P1- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent P1- atoms.
DOI: 10.17188/1288165
title: Materials Data on Fe2H13C6NCl2O11 by Materials Project

description: Fe2C4HO9Cl2CH3CH3NH2(H2O)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four methane molecules, four methylammonium molecules, eight water molecules, and one Fe2C4HO9Cl2 framework. In the Fe2C4HO9Cl2 framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. The Fe–Cl bond length is 2.28 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- and one Cl1- atom to form corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. The Fe–Cl bond length is 2.27 Å. There are four inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+1.33+ site, C+1.33+ 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. In the third C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C+1.33+ site, C+1.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.33+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom.
DOI: 10.17188/1288168
title: Materials Data on TiMnFe(PO4)3 (SG:161) 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: 10.17188/1288171
title: Materials Data on CoHCO3 (SG: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: 10.17188/1288172
title: Materials Data on CrH9(CN2)3 by Materials Project

description: CrC2N3H4CNH3N2H2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen molecules; two methylamine molecules; two nitrogen molecules; and one CrC2N3H4 ribbon oriented in the (1, 0, 0) direction. In the CrC2N3H4 ribbon, there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a distorted hexagonal bipyramidal geometry to two equivalent C2+, four N3-, and two equivalent H1+ atoms. Both Cr–C bond lengths are 2.01 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Cr–N bond lengths. Both Cr–H bond lengths are 1.81 Å. In the second Cr3+ site, Cr3+ is bonded in a distorted square co-planar geometry to two equivalent N3- and two equivalent H1+ atoms. Both Cr–N bond lengths are 1.87 Å. Both Cr–H bond lengths are 1.84 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one Cr3+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.41 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two Cr3+ and one N3- atom. The N–N bond length is 1.19 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Cr3+ and one N3- atom. In the third N3- site, N3- is bonded in a linear geometry to two C2+ atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Cr3+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1288175
title: Materials Data on Na3CrH10C6O17 (SG:15) 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: 10.17188/1288176
title: Materials Data on VH12C2S2(O2F)6 (SG:12) 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: 10.17188/1288177
title: Materials Data on FeH12(NF2)3 (SG:19) 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: 10.17188/1288178
title: Materials Data on KSr3La8Mn12O36 (SG: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: 10.17188/1288179
title: Materials Data on Mo3H8C4SN2Cl6O7 (SG:14) 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: 10.17188/1288180
title: Materials Data on Ca8La2Ti5Cr5O30 (SG: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: 10.17188/1288181
title: Materials Data on La5Re3NiO16 (SG: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: 10.17188/1288182
title: Materials Data on K6W2N4O3 by Materials Project

description: K6W2N4O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.75–3.09 Å. There are one shorter (2.78 Å) and one longer (2.79 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are a spread of K–N bond distances ranging from 2.82–3.28 Å. There are one shorter (2.94 Å) and one longer (3.12 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of K–N bond distances ranging from 2.78–3.27 Å. There are a spread of K–O bond distances ranging from 2.92–3.16 Å. W6+ is bonded to two N3- and two O2- atoms to form corner-sharing WN2O2 tetrahedra. There is one shorter (1.82 Å) and one longer (1.84 Å) W–N bond length. There is one shorter (1.89 Å) and one longer (1.97 Å) W–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one W6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one W6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one W6+ atom.
DOI: 10.17188/1288183
title: Materials Data on MnAgH8(OF)4 by Materials Project

description: MnAgH8(OF)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mn3+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.96 Å) and one longer (1.98 Å) Mn–O bond length. There are two shorter (1.99 Å) and two longer (2.08 Å) Mn–F bond lengths. Ag1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.81 Å. Both Ag–F bond lengths are 2.84 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.47 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.62 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Ag1+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ag1+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn3+, one Ag1+, and one H1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mn3+ and one H1+ atom.
DOI: 10.17188/1288184
title: Materials Data on SrLaMnRuO6 (SG:7) 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: 10.17188/1288187
title: Materials Data on KP by Materials Project

description: PK1 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six P1- atoms. There are a spread of K–P bond distances ranging from 3.24–3.67 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five P1- atoms. There are a spread of K–P bond distances ranging from 3.20–3.34 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to five K1+ and two equivalent P1- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 8-coordinate geometry to six K1+ and two equivalent P1- atoms.
DOI: 10.17188/1288188
title: Materials Data on BaLa4TiCr4O15 (SG: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