cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1475629
title: Materials Data on La7SmMn8O24 by Materials Project

description: SmLa7Mn8O24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve equivalent O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Sm–O bond lengths are 2.76 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All La–O bond lengths are 2.78 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.78 Å) and four longer (2.80 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All La–O bond lengths are 2.78 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mn–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent Mn3+ atoms.
DOI: 10.17188/1475632
title: Materials Data on Eu2Fe2O5 by Materials Project

description: Eu2Fe2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.31–2.96 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Eu2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu2+ and two Fe3+ atoms. In the third O2- site, O2- is bonded to two equivalent Eu2+ and two equivalent Fe3+ atoms to form corner-sharing OEu2Fe2 tetrahedra.
DOI: 10.17188/1475637
title: Materials Data on Eu2Cr2O5 by Materials Project

description: Eu2Cr2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Eu2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.86 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cr–O bond distances ranging from 1.97–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two equivalent CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Cr–O bond distances ranging from 1.99–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Eu2+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu2+ and two Cr3+ atoms. In the third O2- site, O2- is bonded to two equivalent Eu2+ and two equivalent Cr3+ atoms to form distorted corner-sharing OEu2Cr2 tetrahedra.
DOI: 10.17188/1475638
title: Materials Data on Sm2Ti2O5 by Materials Project

description: Sm2Ti2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.80 Å. There are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ti2+ atoms to form distorted OSm2Ti2 trigonal pyramids that share corners with two equivalent OSm4Ti2 octahedra, corners with four equivalent OSm2Ti2 trigonal pyramids, an edgeedge with one OSm4Ti2 octahedra, and edges with two equivalent OSm2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles are 62°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+ and two Ti2+ atoms. In the third O2- site, O2- is bonded to four equivalent Sm3+ and two equivalent Ti2+ atoms to form distorted OSm4Ti2 octahedra that share corners with four equivalent OSm2Ti2 trigonal pyramids, edges with two equivalent OSm2Ti2 trigonal pyramids, and faces with two equivalent OSm4Ti2 octahedra.
DOI: 10.17188/1475657
title: Materials Data on LaCoO3 (SG:221) 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: 10.17188/1475659
title: Materials Data on La2Co2O5 by Materials Project

description: La2Co2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.03 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 2.01–2.29 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and two Co2+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Co2+ atoms to form corner-sharing OLa2Co2 tetrahedra.
DOI: 10.17188/1475660
title: Materials Data on BaCuO3 by Materials Project

description: BaCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Ba–O bond lengths are 2.83 Å. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.00 Å. O is bonded to four equivalent Ba and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.5255/ukda-sn-854320
title: Grading of recommendations assessment, development and evaluation working group data, 2016-2020

description: This data comes from a study to explore expert consensus on the importance of criteria for assessing certainty of evidence in systematic reviews on the effects of complex interventions. We conducted an online modified-Delphi process from March to May 2017 with 116 international experts in complex intervention research. Participants reviewed, rated, and discussed the importance of 50 criteria derived from a review of systems for assessing certainty of evidence on intervention effects. We analysed quantitative rating data using the RAND/UCLA Appropriateness Method and qualitative data using thematic analysis to identify areas of agreement on the importance of criteria. There was no significant disagreement among participants on the importance of any criterion. Sixteen criteria (32%) were determined to be critically important and had an interquartile range above the “critically important” threshold. Indirectness of the Evidence Base was the only domain for which all criteria were rated as critically important, while Initial Certainty Rating: Study Design was the only domain containing a criterion determined to be of limited importance. The remaining domains had a mix of criteria rated as either critically important or important but not critical. Participants’ comments produced several themes on intervention complexity and certainty criteria that elucidate the rationale for their ratings. Findings provide insight into experts views on how to incorporate a complexity perspective when assessing certainty of evidence in systematic reviews estimating the effects of interventions in public health. Findings from this study will inform ongoing initiatives for developing GRADE guidance specifically for complex interventions.
DOI: 10.5255/ukda-sn-854605
title: The Covid-19 pandemic: knowledge, attitudes and practice among healthcare workers in Mozambique, Survey 1, 2020

description: Healthcare workers (HCWs) are at the frontline of the coronavirus disease 2019 (COVID-19) pandemic response, yet there is a paucity of literature on their knowledge, attitudes and practices (KAP) in relation to the pandemic. Community Health Workers (CHWs) in Mozambique are known locally as 'agentes polivalentes elementares' (APEs). While technical guidance surrounding COVID-19 is available to support APEs, communicating this information has been challenging due to restrictions on travel, face-to-face group meetings and training, imposed from May to August 2020. A digital health platform, upSCALE, that already supports 1,213 APEs and 299 supervisors across three provinces, is being used to support APEs on effective COVID-19 management by delivering COVID-19 sensitive SMS messages, training modules and a COVID-19 KAP survey. The KAP survey, conducted from June 2020 to August 2020, consisted of 10 questions. Of 1,065 active upSCALE APEs, 28% completed the survey. Results indicate that only a small proportion of APEs listed the correct COVID-19 symptoms, transmission routes and appropriate prevention measures (n=(25%), n=(16%) and n=(39%), respectively) specifically included in national health education materials. Misconceptions were mainly related to transmission routes, high risk individuals and asymptomatic patients. 84% said they followed all government prevention guidelines. The results from the KAP survey were used to support the rapid development and deployment of targeted COVID-19 awareness and education materials for the APEs. A follow-up KAP survey is planned for November 2020.
DOI: 10.17188/1475667
title: Materials Data on Sr2TiMnO6 by Materials Project

description: Sr2TiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.79 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 two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.98 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 and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.97 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ti4+, and one Mn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Ti4+ atoms.
DOI: 10.17188/1475669
title: Materials Data on Sr2TiMnO5 by Materials Project

description: Sr2TiMnO5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.17 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mn–O bond distances ranging from 2.06–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Ti4+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Mn2+ atoms to form corner-sharing OSr2Mn2 tetrahedra.
DOI: 10.17188/1475683
title: Materials Data on BaSr7Ti8O24 by Materials Project

description: BaSr7Ti8O24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Ba–O bond lengths are 2.84 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.80 Å) and four longer (2.81 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.76 Å) and eight longer (2.80 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Sr–O bond lengths are 2.79 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.97 Å) and three longer (1.99 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1475684
title: Materials Data on Na2V2O5 by Materials Project

description: Na2V2O5 crystallizes in the orthorhombic Ima2 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 2.34–2.89 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of V–O bond distances ranging from 1.83–2.10 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of V–O bond distances ranging from 1.78–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two V4+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent V4+ atoms to form distorted corner-sharing ONa2V2 tetrahedra.
DOI: 10.17188/1475686
title: Materials Data on Rb2Mo2O5 by Materials Project

description: Rb2Mo2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.31 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mo–O bond distances ranging from 2.08–2.23 Å. In the second Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mo–O bond distances ranging from 1.89–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Rb1+ and two equivalent Mo4+ atoms to form distorted ORb4Mo2 octahedra that share corners with two equivalent ORb4Mo2 octahedra, corners with four equivalent ORb2Mo2 tetrahedra, edges with two equivalent ORb4Mo2 octahedra, and faces with four equivalent ORb4Mo2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two Mo4+ atoms. In the third O2- site, O2- is bonded to two equivalent Rb1+ and two equivalent Mo4+ atoms to form distorted ORb2Mo2 tetrahedra that share corners with eight equivalent ORb4Mo2 octahedra and corners with two equivalent ORb2Mo2 tetrahedra. The corner-sharing octahedra tilt angles range from 14–86°.
DOI: 10.17188/1475688
title: Materials Data on La2Fe2O5 by Materials Project

description: La2Fe2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.88 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two Fe2+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Fe2+ atoms to form corner-sharing OLa2Fe2 tetrahedra.