cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288043
title: Materials Data on KMgIn(MoO4)3 by Materials Project

description: KMgIn(MoO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.86 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.16 Å) In–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one In3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one In3+ atom.
DOI: 10.17188/1288044
title: Materials Data on FeP3H5NO10 (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: 10.17188/1288045
title: Materials Data on Li2Cr2H4O9 (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: 10.17188/1288046
title: Materials Data on MnP2H4O5 by Materials Project

description: MnP2H4O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five PH2O2 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.75–2.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two H+0.50- and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two H+0.50- and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. Both P–H bond lengths are 1.42 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent H+0.50- sites. In the first H+0.50- site, H+0.50- is bonded in a single-bond geometry to one P5+ atom. In the second H+0.50- site, H+0.50- is bonded in a single-bond geometry to one P5+ atom. In the third H+0.50- site, H+0.50- is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.50- site, H+0.50- is bonded in a single-bond geometry to one P5+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom.
DOI: 10.17188/1288049
title: Materials Data on FeHO2 (SG:63) 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: 10.17188/1288051
title: Materials Data on Ca2Fe2Si5HO15 (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: 10.17188/1288052
title: Materials Data on VH10S2(NO4)2 by Materials Project

description: VH6S2(NO3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and two VH6S2(NO3)2 clusters. In each VH6S2(NO3)2 cluster, V4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.12 Å) V–O bond lengths. N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. There are three 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to one N3+ and two O2- atoms. There is one shorter (1.55 Å) and one longer (1.81 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one S2- atom.
DOI: 10.17188/1288053
title: Materials Data on K5HfIn(MoO4)6 (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
DOI: 10.17188/1288055
title: Materials Data on NiH4(IO4)2 by Materials Project

description: NiH4(O4I)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NiH4(O4I)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.09 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 0.99 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1288057
title: Materials Data on Ca3Zr2Fe2SiO12 (SG:142) 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: 10.17188/1288060
title: Materials Data on Ca5Ho3Ti5Mn3O24 (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: 10.6084/m9.figshare.13370504.v7
title: Speedtest Open Data - Australia 2020 Q2, Q3 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: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: 10.17188/1288061
title: Materials Data on KZnP by Materials Project

description: KZnP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. All K–P bond lengths are 3.50 Å. Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.37 Å. P3- is bonded in a distorted trigonal planar geometry to six equivalent K1+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1288062
title: Materials Data on Ca2V3Co2AgO12 by Materials Project

description: AgCa2Co2V3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.58 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is two shorter (1.75 Å) and two longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All V–O bond lengths are 1.76 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.11 Å. Ag1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.63 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Co2+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Co2+, and one Ag1+ atom.
DOI: 10.17188/1288063
title: Materials Data on NaCa2V3(CoO6)2 (SG:142) 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: 10.17188/1288065
title: Materials Data on TiH10N3F5 by Materials Project

description: TiNH2F5(NH4)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules and four TiNH2F5 clusters. In each TiNH2F5 cluster, Ti4+ is bonded in a distorted octahedral geometry to one N3-, one H1+, and four F1- atoms. The Ti–N bond length is 2.01 Å. The Ti–H bond length is 1.79 Å. There are a spread of Ti–F bond distances ranging from 1.82–2.11 Å. N3- is bonded in a single-bond geometry to one Ti4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.04 Å) and one longer (1.32 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ti4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to one Ti4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1288066
title: Materials Data on Ca5Y3Ti5Mn3O24 (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: 10.17188/1288068
title: Materials Data on Li3Ti3Fe(PO4)6 (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: 10.17188/1288069
title: Materials Data on K2MnH2OF5 (SG:11) 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: 10.17188/1288070
title: Materials Data on Co5P4(HO2)10 (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: 10.17188/1288071
title: Materials Data on Fe6H12Pb(SO7)4 by Materials Project

description: Fe6PbH12(SO7)4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Fe6PbH12(SO7)4 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two SO4 tetrahedra, and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.75 Å) and six longer (2.99 Å) Pb–O bond lengths. 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 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Pb2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom.
DOI: 10.17188/1288073
title: Materials Data on Al4C3 by Materials Project

description: Al4C3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted square co-planar geometry to four C4- atoms. There are a spread of Al–C bond distances ranging from 2.11–2.41 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to three C4- atoms. There are a spread of Al–C bond distances ranging from 2.04–2.21 Å. In the third Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to four C4- atoms. There are a spread of Al–C bond distances ranging from 2.10–2.41 Å. In the fourth Al3+ site, Al3+ is bonded in a water-like geometry to two C4- atoms. There are one shorter (2.03 Å) and one longer (2.08 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ and one C4- atom to form distorted corner-sharing CAl5C octahedra. The corner-sharing octahedral tilt angles are 9°. The C–C bond length is 1.51 Å. In the second C4- site, C4- is bonded in a 6-coordinate geometry to five Al3+ and one C4- atom. The C–C bond length is 1.51 Å. In the third C4- site, C4- is bonded in a 5-coordinate geometry to three Al3+ and two C4- atoms.
DOI: 10.17188/1288074
title: Materials Data on CoH12(ClO3)2 (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: 10.17188/1288077
title: Materials Data on BaLa3Mn4O12 by Materials Project

description: BaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–3.12 Å. La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.91 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Mn–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three equivalent La3+, and two equivalent Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent La3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three equivalent La3+, and two equivalent Mn+3.25+ atoms.
DOI: 10.17188/1288082
title: Materials Data on FeP2(H4O5)2 (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: 10.17188/1288083
title: Materials Data on Ca2Al2FeSi3HO13 (SG:11) 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: 10.17188/1288084
title: Materials Data on CoP4(H5O8)2 (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