cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.2605272
title: Semantic Frame Embeddings for Detecting Relations between Software Requirements

description: <strong>FN-RE frame embeddings-is semantic resource built based on embedding-based representations of semantic frames in FrameNet, which was developed to support the detection of relations between software requirements. Our embeddings, which encapsulate contextual information at the semantic frame level, were trained on a large corpus of requirements (i.e., a collection of more than three million mobile application reviews). </strong>
description: The frame embeddings are stored in structured file (frame_embeddings.csv). If you use our dataset (i.e., the frame emebeddings) kindly cite these references: --------------------------------------------------------------------------------------------------------------------------- [1] W. Alhoshan, R. Batista-Navarro, and L. Zhao. Semantic Frame Embeddings for Detecting Relations between Software Requirements. In 13th International Conference on Computational Semantics (IWCS). Association for Computational Linguistics. May 23-27, 2019, Gothenburg, Sweden. [2] W.Alhoshan, R. Batista-Navarro, and L. Zhao. Using Semantic Frames to Identify Related Requirements, The 2nd Workshop on Natural Language Processing for Requirements Engineering (NLP4RE), co-located with the 25th International Working Conference on Requirements Engineering: Foundation for Software Quality (REFSQ'19), March 18-21, 2019, Essen, Germany.
DOI: 10.17188/1728180
title: Materials Data on Sm2(CoNi)5 by Materials Project

description: Sm2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.85 Å) and two longer (2.88 Å) Sm–Co bond lengths. All Sm–Ni bond lengths are 3.17 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are six shorter (2.84 Å) and four longer (3.17 Å) Sm–Co bond lengths. All Sm–Ni bond lengths are 3.16 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Sm, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.42 Å. All Co–Ni bond lengths are 2.45 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Sm and six Ni atoms. All Co–Ni bond lengths are 2.44 Å. In the third Co site, Co is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form CoSm4Co4Ni4 cuboctahedra that share corners with four equivalent CoSm4Co4Ni4 cuboctahedra, corners with twelve NiSm4Co5Ni3 cuboctahedra, edges with two equivalent CoSm4Co4Ni4 cuboctahedra, edges with eight equivalent NiSm4Co5Ni3 cuboctahedra, faces with two equivalent CoSm4Co4Ni4 cuboctahedra, and faces with eight equivalent NiSm4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.47 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm, four equivalent Co, and four equivalent Ni atoms to form NiSm4Co4Ni4 cuboctahedra that share corners with four equivalent CoSm4Co4Ni4 cuboctahedra, corners with twelve NiSm4Co5Ni3 cuboctahedra, edges with ten NiSm4Co5Ni3 cuboctahedra, and faces with ten NiSm4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to four Sm, five Co, and three Ni atoms to form NiSm4Co5Ni3 cuboctahedra that share corners with two equivalent CoSm4Co4Ni4 cuboctahedra, corners with fourteen NiSm4Co4Ni4 cuboctahedra, edges with two equivalent CoSm4Co4Ni4 cuboctahedra, edges with eight NiSm4Co4Ni4 cuboctahedra, faces with two equivalent CoSm4Co4Ni4 cuboctahedra, and faces with eight NiSm4Co4Ni4 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Ni–Ni bond lengths.
DOI: 10.5281/zenodo.2558730
title: Source Code Embeddings

description: A set of six pretrained fastText models for semantic representations of source code. Each of the models has been trained on high-quality GitHub repositories where the primary language is one of Java, Python, C++, C#, C, PHP. For collecting training data 13.144 repositories were cloned, 2.402.790.348 lines of code were read out of 944,467,560 files and preprocessed, to finally produce a total of 944.467.560 tokens of clean training data. For further details refer to the following paper: Efstathiou, V., Spinellis, D., 2019. "Semantic Source Code Models Using Identifier Embeddings". In <em>16th International Conference on Mining Software Repositories: Data Showcase Track. MSR'19. </em>
DOI: 10.5281/zenodo.1402681
title: Frame Embeddings for Software and Requirements Engineering Domain

description: This project is aimed to identify semantic relatedness of FrameNet semantic frames in the domain of software and requirements engineering. The folder contains the frame embeddings that are obtained using the <strong>context-based method</strong> described in our ESEM paper*. Waad Alhoshan, Liping Zhao, and Riza Batista-Navarro. 2018. Using Semantic Frames to Identify Related Textual Requirements: An Initial Validation. In ACM / IEEE International Symposium on Empirical Software Engineering and Measurement (ESEM) (ESEM ’18), October 11–12, 2018, Oulu, Finland. ACM, New York, NY, USA, 2 pages. https://doi.org/10.1145/3239235.3267441
description: The frame embeddings are saved in .csv format.
DOI: 10.17188/1728181
title: Materials Data on Cr2FeO4 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: 10.5281/zenodo.2558729
title: Source Code Embeddings

description: A set of six pretrained fastText models for semantic representations of source code. Each of the models has been trained on high-quality GitHub repositories where the primary language is one of Java, Python, C++, C#, C, PHP. For collecting training data 13.144 repositories were cloned, 2.402.790.348 lines of code were read out of 944,467,560 files and preprocessed, to finally produce a total of 944.467.560 tokens of clean training data. For further details refer to the following paper: Efstathiou, V., Spinellis, D., 2019. "Semantic Source Code Models Using Identifier Embeddings". In <em>16th International Conference on Mining Software Repositories: Data Showcase Track. MSR'19. </em>
DOI: 10.5281/zenodo.1402680
title: Frame Embeddings for Software and Requirements Engineering Domain

description: This project is aimed to identify semantic relatedness of FrameNet semantic frames in the domain of software and requirements engineering. The folder contains the frame embeddings that are obtained using the <strong>context-based method</strong> described in our ESEM paper*. Waad Alhoshan, Liping Zhao, and Riza Batista-Navarro. 2018. Using Semantic Frames to Identify Related Textual Requirements: An Initial Validation. In ACM / IEEE International Symposium on Empirical Software Engineering and Measurement (ESEM) (ESEM ’18), October 11–12, 2018, Oulu, Finland. ACM, New York, NY, USA, 2 pages. https://doi.org/10.1145/3239235.3267441
description: The frame embeddings are saved in .csv format.
DOI: 10.17188/1728182
title: Materials Data on LiBi3(IO2)2 by Materials Project

description: LiBi3(O2I)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.11 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.60 Å) and two longer (3.66 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.56 Å) and two longer (3.62 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.30 Å. There are two shorter (3.54 Å) and two longer (3.60 Å) Bi–I bond lengths. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.
DOI: 10.17188/1728183
title: Materials Data on Na2NiAsCO7 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: 10.17188/1728185
title: Materials Data on Rb2NiH12(SO7)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: 10.17188/1728186
title: Materials Data on NbV2Ru by Materials Project

description: NbV2Ru crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbV2Ru ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent V atoms. Both Nb–V bond lengths are 2.24 Å. V is bonded in a linear geometry to one Nb and one Ru atom. The V–Ru bond length is 2.15 Å. Ru is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1728187
title: Materials Data on UPO5 by Materials Project

description: UPO5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. U5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.96–2.27 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one U5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one U5+ and one P5+ atom.
DOI: 10.17188/1728188
title: Materials Data on DyNiSn4 by Materials Project

description: DyNiSn4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.22–3.45 Å. Ni is bonded in a distorted body-centered cubic geometry to eight Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.63–2.80 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Ni, and five Sn atoms. There are one shorter (3.07 Å) and four longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Ni, and five Sn atoms. The Sn–Sn bond length is 3.10 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Sn atoms.
DOI: 10.17188/1728189
title: Materials Data on Ga2NiO4 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: 10.17188/1728192
title: Materials Data on YbB12 by Materials Project

description: YbB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Yb–B bond lengths are 2.79 Å. B is bonded in a 7-coordinate geometry to two equivalent Yb and five equivalent B atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length.
DOI: 10.17188/1728193
title: Materials Data on PrY(Co3Ni2)2 by Materials Project

description: PrY(Co3Ni2)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of Pr–Co bond distances ranging from 2.87–3.19 Å. All Pr–Ni bond lengths are 3.20 Å. Y is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of Y–Co bond distances ranging from 2.85–3.19 Å. All Y–Ni bond lengths are 3.14 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Pr, two equivalent Y, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.40 Å. All Co–Ni bond lengths are 2.46 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, one Y, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ni bond lengths are 2.45 Å. In the third Co site, Co is bonded to four equivalent Y, four equivalent Co, and four equivalent Ni atoms to form CoY4Co4Ni4 cuboctahedra that share corners with eight CoY4Co4Ni4 cuboctahedra, corners with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra, edges with two equivalent CoY4Co4Ni4 cuboctahedra, edges with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra, faces with two equivalent CoY4Co4Ni4 cuboctahedra, and faces with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra. All Co–Ni bond lengths are 2.46 Å. In the fourth Co site, Co is bonded to four equivalent Pr, four equivalent Co, and four equivalent Ni atoms to form CoPr4Co4Ni4 cuboctahedra that share corners with eight CoY4Co4Ni4 cuboctahedra, corners with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra, edges with two equivalent CoPr4Co4Ni4 cuboctahedra, edges with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra, faces with two equivalent CoPr4Co4Ni4 cuboctahedra, and faces with eight equivalent NiPr2Y2Co6Ni2 cuboctahedra. All Co–Ni bond lengths are 2.50 Å. Ni is bonded to two equivalent Pr, two equivalent Y, six Co, and two equivalent Ni atoms to form NiPr2Y2Co6Ni2 cuboctahedra that share corners with four CoY4Co4Ni4 cuboctahedra, corners with twelve equivalent NiPr2Y2Co6Ni2 cuboctahedra, edges with four CoY4Co4Ni4 cuboctahedra, edges with six equivalent NiPr2Y2Co6Ni2 cuboctahedra, faces with four CoY4Co4Ni4 cuboctahedra, and faces with six equivalent NiPr2Y2Co6Ni2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.53 Å) Ni–Ni bond lengths.
DOI: 10.17188/1728194
title: Materials Data on AlSbO3 by Materials Project

description: AlSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent SbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.88 Å. Sb3+ is bonded to twelve equivalent O2- atoms to form SbO12 cuboctahedra that share corners with twelve equivalent SbO12 cuboctahedra, faces with six equivalent SbO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Sb–O bond lengths are 2.65 Å. O2- is bonded in a distorted linear geometry to two equivalent Al3+ and four equivalent Sb3+ atoms.
DOI: 10.17188/1728195
title: Materials Data on Mg2AlCr3S8 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: 10.17188/1728196
title: Materials Data on Rb2LiFe(MoO4)3 by Materials Project

description: Rb2LiFe(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.48 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.06–3.46 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MoO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. 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 three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Mo6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to three Rb1+, one Li1+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Mo6+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one Mo6+ atom.
DOI: 10.17188/1728198
title: Materials Data on MnZn13 by Materials Project

description: MnZn13 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn is bonded to twelve Zn atoms to form MnZn12 cuboctahedra that share corners with two equivalent MnZn12 cuboctahedra and faces with two equivalent ZnMn2Zn10 cuboctahedra. There are a spread of Mn–Zn bond distances ranging from 2.59–2.63 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to one Mn and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.87 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to one Mn and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.92 Å. In the third Zn site, Zn is bonded to two equivalent Mn and ten Zn atoms to form distorted ZnMn2Zn10 cuboctahedra that share corners with two equivalent ZnMn2Zn10 cuboctahedra and faces with two equivalent MnZn12 cuboctahedra. Both Zn–Zn bond lengths are 2.76 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to ten Zn atoms. There are one shorter (2.57 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to one Mn and ten Zn atoms.
DOI: 10.17188/1728199
title: Materials Data on Tb2N3 by Materials Project

description: Tb2N3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Tb+3.50+ sites. In the first Tb+3.50+ site, Tb+3.50+ is bonded to six equivalent N+2.33- atoms to form a mixture of distorted edge and corner-sharing TbN6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Tb–N bond lengths are 2.37 Å. In the second Tb+3.50+ site, Tb+3.50+ is bonded to six equivalent N+2.33- atoms to form a mixture of distorted edge and corner-sharing TbN6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Tb–N bond distances ranging from 2.34–2.42 Å. N+2.33- is bonded to four Tb+3.50+ atoms to form a mixture of distorted edge and corner-sharing NTb4 tetrahedra.
DOI: 10.17188/1728200
title: Materials Data on Dy2CuSe2O by Materials Project

description: Dy2CuSe2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Dy2CuSe2O ribbon oriented in the (0, 0, 1) direction. Dy is bonded in a distorted linear geometry to one Se and one O atom. The Dy–Se bond length is 2.77 Å. The Dy–O bond length is 2.02 Å. Cu is bonded in a linear geometry to two equivalent Se atoms. Both Cu–Se bond lengths are 2.24 Å. Se is bonded in a linear geometry to one Dy and one Cu atom. O is bonded in a linear geometry to two equivalent Dy atoms.
DOI: 10.17188/1728201
title: Materials Data on ScNi4Au by Materials Project

description: ScNi4Au is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to twelve equivalent Ni and four equivalent Au atoms. All Sc–Ni bond lengths are 2.83 Å. All Sc–Au bond lengths are 2.95 Å. Ni is bonded to three equivalent Sc, six equivalent Ni, and three equivalent Au atoms to form a mixture of edge, face, and corner-sharing NiSc3Ni6Au3 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.42 Å) Ni–Ni bond lengths. All Ni–Au bond lengths are 2.83 Å. Au is bonded in a 4-coordinate geometry to four equivalent Sc and twelve equivalent Ni atoms.
DOI: 10.17188/1728202
title: Materials Data on GdAl4Ni by Materials Project

description: GdNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Gd–Ni bond lengths are 3.24 Å. There are a spread of Gd–Al bond distances ranging from 2.98–3.32 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Gd and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.30–2.49 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Gd and six Al atoms. There are four shorter (2.88 Å) and two longer (2.97 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three equivalent Gd, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Gd, three equivalent Ni, and one Al atom.
DOI: 10.17188/1728203
title: Materials Data on Li7Mn5O12 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