cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683401
title: Materials Data on CeMg2 by Materials Project

description: CeMg2 is alpha Samarium-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one CeCe9Mg3 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.18 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe3Mg9 cuboctahedra, edges with six equivalent CeCe9Mg3 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with seven equivalent CeCe9Mg3 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. All Mg–Ce bond lengths are 3.44 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgCe3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one CeCe9Mg3 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.11 Å) and six longer (3.18 Å) Mg–Mg bond lengths. Ce is bonded to three equivalent Mg and nine equivalent Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent CeCe9Mg3 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, edges with twelve equivalent CeCe9Mg3 cuboctahedra, faces with eight MgMg12 cuboctahedra, and faces with twelve equivalent CeCe9Mg3 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.52 Å) Ce–Ce bond lengths.
DOI: 10.17188/1683402
title: Materials Data on Fe3(O2F)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: 10.17188/1683403
title: Materials Data on Sm(MnSn)6 by Materials Project

description: SmMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sm is bonded to eight Sn atoms to form distorted edge-sharing SmSn8 hexagonal bipyramids. There are two shorter (3.03 Å) and six longer (3.16 Å) Sm–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.75–2.84 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Sm, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.99 Å.
DOI: 10.24378/exe.2483
title: Prioritising targets for school-based ADHD interventions: a Delphi survey. Survey data

description: This is the dataset used for the Perry et al. (2021) article "Prioritising targets for school-based ADHD interventions: a Delphi survey" published in School Mental Health.
description: Data in excel format from participants for each round of the survey who indicated yes to the optional consent item "I agree that my anonymised survey data may be shared with other researchers, employed by either a University or NHS trust, for use in other research projects". These data correspond to the publication of the same title, currently under review (July 2020) in School Mental Health. Survey responses are available for each round: these were rated on a Likert scale (0- not at all important to 8- critically important) based on how important participants considered the target to be in terms of a school-based intervention for ADHD improving that target. Main participant grouping is also included. Each participant is one row of data. Question wording is included in row A
description: The article associated with this dataset is located in ORE at: http://hdl.handle.net/10871/124421
DOI: 10.17188/1683404
title: Materials Data on Ba5Fe5O14 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: 10.17188/1683405
title: Materials Data on Ba(ClO)2 by Materials Project

description: (BaO2Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one BaO2Cl framework. In the BaO2Cl framework, Ba is bonded in a 4-coordinate geometry to four O and three equivalent Cl atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.81 Å. There are a spread of Ba–Cl bond distances ranging from 3.24–3.33 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.41 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba atoms. Cl is bonded to three equivalent Ba and one O atom to form a mixture of distorted corner and edge-sharing ClBa3O trigonal pyramids.
DOI: 10.17188/1683406
title: Materials Data on CaTi(SiO3)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: 10.17188/1683407
title: Materials Data on VFeN2 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: 10.17188/1683408
title: Materials Data on RbTlCl2 by Materials Project

description: RbTlCl2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent TlCl6 octahedra, edges with six equivalent RbCl6 octahedra, and edges with six equivalent TlCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Rb–Cl bond lengths are 3.33 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent RbCl6 octahedra, edges with six equivalent RbCl6 octahedra, and edges with six equivalent TlCl6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (3.28 Å) and two longer (3.29 Å) Tl–Cl bond lengths. Cl1- is bonded to three equivalent Rb1+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing ClRb3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1683409
title: Materials Data on Yb8Al3Ga by Materials Project

description: Yb8GaAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded to six Yb, two equivalent Ga, and four Al atoms to form a mixture of corner, edge, and face-sharing YbYb6Al4Ga2 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.18–3.20 Å. Both Yb–Ga bond lengths are 3.73 Å. There are a spread of Yb–Al bond distances ranging from 3.73–3.76 Å. In the second Yb site, Yb is bonded to six Yb, one Ga, and five Al atoms to form a mixture of corner, edge, and face-sharing YbYb6Al5Ga cuboctahedra. There are four shorter (3.18 Å) and two longer (3.19 Å) Yb–Yb bond lengths. The Yb–Ga bond length is 3.76 Å. There are four shorter (3.73 Å) and one longer (3.75 Å) Yb–Al bond lengths. In the third Yb site, Yb is bonded to six Yb, three equivalent Ga, and three equivalent Al atoms to form YbYb6Al3Ga3 cuboctahedra that share corners with eighteen YbYb6Al4Ga2 cuboctahedra, edges with six equivalent YbYb6Al3Ga3 cuboctahedra, and faces with eighteen YbYb6Al4Ga2 cuboctahedra. All Yb–Ga bond lengths are 3.73 Å. All Yb–Al bond lengths are 3.73 Å. In the fourth Yb site, Yb is bonded to six Yb and six Al atoms to form YbYb6Al6 cuboctahedra that share corners with eighteen YbYb6Al4Ga2 cuboctahedra, edges with six equivalent YbYb6Al6 cuboctahedra, and faces with eighteen YbYb6Al4Ga2 cuboctahedra. All Yb–Al bond lengths are 3.73 Å. Ga is bonded in a 12-coordinate geometry to twelve Yb atoms. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to twelve Yb atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to twelve Yb atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to twelve Yb atoms.
DOI: 10.17188/1683410
title: Materials Data on Mg2MnWO6 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: 10.17188/1683411
title: Materials Data on K2Mo2H4C4O15 by Materials Project

description: K2Mo2C4H4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.46 Å. Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.33 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ 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. 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 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+, one Mo4+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo4+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one C4+ atom.
DOI: 10.17188/1683412
title: Materials Data on Mg3Fe4O7 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: 10.17188/1683413
title: Materials Data on Rb(WO3)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: 10.17188/1683414
title: Materials Data on CeU(Pt4Au)2 by Materials Project

description: UCe(Pt4Au)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to twelve Pt2- atoms. There are a spread of U–Pt bond distances ranging from 3.12–3.14 Å. Ce3+ is bonded in a 12-coordinate geometry to twelve Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.14–3.16 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to one U6+, two equivalent Ce3+, six Pt2-, and three Au+3.50+ atoms to form PtCe2UPt6Au3 cuboctahedra that share corners with eighteen PtU3Pt6Au3 cuboctahedra, edges with six PtCe2UPt6Au3 cuboctahedra, and faces with eighteen PtCe2UPt6Au3 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.66–2.69 Å. There are two shorter (3.13 Å) and one longer (3.16 Å) Pt–Au bond lengths. In the second Pt2- site, Pt2- is bonded to two equivalent U6+, one Ce3+, six Pt2-, and three Au+3.50+ atoms to form PtCeU2Pt6Au3 cuboctahedra that share corners with eighteen PtU3Pt6Au3 cuboctahedra, edges with six PtCe2UPt6Au3 cuboctahedra, and faces with eighteen PtCe2UPt6Au3 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.66–2.70 Å. There are one shorter (3.11 Å) and two longer (3.14 Å) Pt–Au bond lengths. In the third Pt2- site, Pt2- is bonded to three equivalent U6+, six Pt2-, and three equivalent Au+3.50+ atoms to form PtU3Pt6Au3 cuboctahedra that share corners with eighteen PtCe3Pt6Au3 cuboctahedra, edges with six equivalent PtU3Pt6Au3 cuboctahedra, and faces with eighteen PtCe2UPt6Au3 cuboctahedra. All Pt–Au bond lengths are 3.14 Å. In the fourth Pt2- site, Pt2- is bonded to three equivalent Ce3+, six Pt2-, and three equivalent Au+3.50+ atoms to form PtCe3Pt6Au3 cuboctahedra that share corners with eighteen PtU3Pt6Au3 cuboctahedra, edges with six equivalent PtCe3Pt6Au3 cuboctahedra, and faces with eighteen PtCe2UPt6Au3 cuboctahedra. All Pt–Au bond lengths are 3.14 Å. There are two inequivalent Au+3.50+ sites. In the first Au+3.50+ site, Au+3.50+ is bonded in a 12-coordinate geometry to twelve Pt2- atoms. In the second Au+3.50+ site, Au+3.50+ is bonded in a 12-coordinate geometry to twelve Pt2- atoms.
DOI: 10.17188/1683415
title: Materials Data on K2CoH2(SO5)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: 10.17188/1683416
title: Materials Data on PrPd5 by Materials Project

description: Pd5Pr crystallizes in the trigonal P321 space group. The structure is three-dimensional. Pr is bonded to twelve Pd atoms to form a mixture of edge and corner-sharing PrPd12 cuboctahedra. There are a spread of Pr–Pd bond distances ranging from 2.92–2.95 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two equivalent Pr atoms. In the second Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two equivalent Pr atoms. In the third Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Pr atoms. In the fourth Pd site, Pd is bonded in a distorted trigonal planar geometry to three equivalent Pr atoms.
DOI: 10.17188/1683417
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.21 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.01 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.21 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.01 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.53 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are one shorter (2.48 Å) and one longer (2.66 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.48 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.53 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.67 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms.
DOI: 10.17188/1683418
title: Materials Data on Er4CdPd by Materials Project

description: Er4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Er–Pd bond lengths are 2.85 Å. All Er–Cd bond lengths are 3.35 Å. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Er–Pd bond lengths are 2.84 Å. Both Er–Cd bond lengths are 3.49 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Er–Pd bond lengths are 3.52 Å. Both Er–Cd bond lengths are 3.23 Å. Pd is bonded in a 6-coordinate geometry to nine Er atoms. Cd is bonded to nine Er and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdEr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å.
DOI: 10.17188/1683419
title: Materials Data on GdZrO3 by Materials Project

description: GdZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd3+ is bonded to twelve equivalent O2- atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Gd–O bond lengths are 2.94 Å. Zr3+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent Zr3+ atoms.
DOI: 10.17188/1683420
title: Materials Data on Bi2TeSe2 by Materials Project

description: Bi2Se2Te is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent BiSe6 octahedra and edges with nine BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.06 Å. All Bi–Se bond lengths are 3.13 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent BiTe3Se3 octahedra, corners with three equivalent TeBi3Se3 octahedra, edges with three equivalent TeBi3Se3 octahedra, and edges with nine BiTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are three shorter (2.91 Å) and three longer (3.11 Å) Bi–Se bond lengths. Te2- is bonded to three equivalent Bi3+ and three equivalent Se2- atoms to form distorted TeBi3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeBi6 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeBi6 octahedra, and edges with six equivalent TeBi3Se3 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. All Te–Se bond lengths are 3.86 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three equivalent TeBi3Se3 octahedra, edges with three equivalent TeBi3Se3 octahedra, and edges with six equivalent SeBi6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.
DOI: 10.17188/1683421
title: Materials Data on K2RbNdBr6 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: 10.17188/1683422
title: Materials Data on Rb2Cr2Cd(H2O5)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: 10.17188/1683423
title: Materials Data on Dy(CuTe)3 by Materials Project

description: Dy(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent Te2- atoms to form DyTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent DyTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. All Dy–Te bond lengths are 3.08 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent DyTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent DyTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–59°. There are a spread of Cu–Te bond distances ranging from 2.58–2.68 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Dy3+ and four equivalent Cu1+ atoms.