cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687566
title: Materials Data on TmScGe by Materials Project

description: TmScGe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. There are one shorter (3.04 Å) and one longer (3.20 Å) Tm–Sc bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.82–3.27 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to six Sc and five Ge atoms. There are two shorter (2.98 Å) and four longer (3.32 Å) Tm–Sc bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.84–3.19 Å. In the third Tm site, Tm is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. Both Tm–Sc bond lengths are 3.21 Å. There are a spread of Tm–Ge bond distances ranging from 2.81–3.31 Å. In the fourth Tm site, Tm is bonded to seven Ge atoms to form distorted corner-sharing TmGe7 pentagonal bipyramids. There are a spread of Tm–Ge bond distances ranging from 2.99–3.29 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Tm, two equivalent Sc, and four Ge atoms. There are one shorter (3.21 Å) and one longer (3.31 Å) Sc–Sc bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.92–3.25 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Tm, four equivalent Sc, and four Ge atoms. There are two shorter (3.41 Å) and two longer (3.60 Å) Sc–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Tm, two equivalent Sc, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Tm and four equivalent Sc atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Tm and six Sc atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Tm and four equivalent Sc atoms.
DOI: 10.17188/1687567
title: Materials Data on LiMgCd2 by Materials Project

description: LiMgCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Li–Cd bond lengths are 2.97 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Mg–Cd bond lengths are 2.97 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1687568
title: Materials Data on Hf2VTc by Materials Project

description: Hf2VTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2VTc ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one V and one Tc atom. The Hf–V bond length is 2.78 Å. The Hf–Tc bond length is 2.25 Å. V is bonded in a linear geometry to two equivalent Hf atoms. Tc is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1687569
title: Materials Data on Sr3NbCoO7 by Materials Project

description: Sr3(Co0.5Nb0.5)2O7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are five shorter (2.65 Å) and four longer (2.84 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.13 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Nb–O bond distances ranging from 1.93–2.07 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.99–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Nb5+, and one Co3+ atom. In the fourth O2- site, O2- is bonded to five Sr2+ and one Co3+ atom to form distorted OSr5Co octahedra that share corners with twelve OSr4Co2 octahedra, edges with eight OSr5Nb octahedra, and faces with four equivalent OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 14–52°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OSr5Nb octahedra. The corner-sharing octahedra tilt angles range from 1–49°.
DOI: 10.17188/1687571
title: Materials Data on Y2VFeO6 by Materials Project

description: Y2VFeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.74 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are four shorter (2.05 Å) and two longer (2.06 Å) V–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are two shorter (2.03 Å) and four longer (2.04 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one V3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two equivalent Y3+, one V3+, and one Fe3+ atom to form distorted corner-sharing OY2VFe trigonal pyramids.
DOI: 10.17188/1687572
title: Materials Data on Ca2MnSbO6 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: 10.17188/1687573
title: Materials Data on Tm3Ga8Ag3 by Materials Project

description: Tm3Ag3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Ga atoms to form TmGa12 cuboctahedra that share edges with two equivalent AgTm4Ga4Ag4 cuboctahedra and faces with two equivalent TmGa12 cuboctahedra. There are eight shorter (3.21 Å) and four longer (3.24 Å) Tm–Ga bond lengths. In the second Tm site, Tm is bonded in a 10-coordinate geometry to four Ag and ten Ga atoms. There are two shorter (3.16 Å) and two longer (3.40 Å) Tm–Ag bond lengths. There are a spread of Tm–Ga bond distances ranging from 3.07–3.32 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Tm, four equivalent Ag, and four equivalent Ga atoms to form distorted AgTm4Ga4Ag4 cuboctahedra that share edges with two equivalent TmGa12 cuboctahedra and faces with two equivalent AgTm4Ga4Ag4 cuboctahedra. All Ag–Ag bond lengths are 2.82 Å. All Ag–Ga bond lengths are 2.77 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ag, and six Ga atoms. There are two shorter (2.65 Å) and four longer (2.85 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Tm, three Ag, and three equivalent Ga atoms. There are two shorter (2.62 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four Tm, one Ag, and four Ga atoms. The Ga–Ga bond length is 2.49 Å.
DOI: 10.17188/1687574
title: Materials Data on MgZnBr4O7 by Materials Project

description: MgZnO7Br4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the second Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.68 Å. Zn is bonded in a 1-coordinate geometry to one O and three Br atoms. The Zn–O bond length is 1.93 Å. There are a spread of Zn–Br bond distances ranging from 2.47–2.75 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Br atom. The O–Br bond length is 1.76 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Zn, and one Br atom. The O–Br bond length is 1.89 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.33 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg and two Br atoms. There are one shorter (1.86 Å) and one longer (2.27 Å) O–Br bond lengths. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one Br atom. The O–Br bond length is 1.81 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to one Zn and one O atom. In the second Br site, Br is bonded in a distorted bent 150 degrees geometry to two O atoms. In the third Br site, Br is bonded in a bent 120 degrees geometry to one Zn and one O atom. In the fourth Br site, Br is bonded in a distorted water-like geometry to one Zn and one O atom.
DOI: 10.17188/1687575
title: Materials Data on YCrO5 by Materials Project

description: YCrO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.28–2.61 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.49 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Y and one Cr atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Y and one Cr atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Y and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Y and one Cr atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Y atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Y and one Cr atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Y and one Cr atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Y and one Cr atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to two Y and one Cr atom.
DOI: 10.17188/1687576
title: Materials Data on LiNiPO4 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.4484110
title: HUMAN4D - Subject #4 (multi-RGBD + 2d/3d pose)

description: <strong>HUMAN4D: A Human-Centric Multimodal Dataset for Motions & Immersive Media (Subject #4)</strong> <strong>The dataset was captured with the use of VCL Volumetric Capture free software (https://github.com/VCL3D/VolumetricCapture) </strong> device_repository.json includes the camera instrinsic parameters. pose.zip includes the camera extrinsic calibration parameters. offsets.zip include the frame offset between the pose ids (name_of_file==id) and the group frame ids of the RGBD data (first number before underscore in the filename of each file) S4_activities.txt files that maps the zip filenames with data for specific activities. HUMAN4D is a large and multimodal 4D dataset that contains a variety of human activities simultaneously captured by a professional marker-based MoCap, a volumetric capture and an audio recording system. By capturing 2 female and 2 male professional actors performing various full-body movements and expressions, HUMAN4D provides a diverse set of motions and poses encountered as part of single- and multi-person daily, physical and social activities (jumping, dancing, etc.), along with multi-RGBD (mRGBD), volumetric and audio data. Despite the existence of multi-view color datasets captured with the use of hardware (HW) synchronization, to the best of our knowledge, HUMAN4D is the first and only public resource that provides volumetric depth maps with high synchronization precision due to the use of intra- and inter-sensor HW-SYNC.
DOI: 10.5281/zenodo.4484109
title: HUMAN4D - Subject #4 (multi-RGBD + 2d/3d pose)

description: <strong>HUMAN4D: A Human-Centric Multimodal Dataset for Motions & Immersive Media (Subject #4)</strong> <strong>The dataset was captured with the use of VCL Volumetric Capture free software (https://github.com/VCL3D/VolumetricCapture) </strong> device_repository.json includes the camera instrinsic parameters. pose.zip includes the camera extrinsic calibration parameters. offsets.zip include the frame offset between the pose ids (name_of_file==id) and the group frame ids of the RGBD data (first number before underscore in the filename of each file) S4_activities.txt files that maps the zip filenames with data for specific activities. HUMAN4D is a large and multimodal 4D dataset that contains a variety of human activities simultaneously captured by a professional marker-based MoCap, a volumetric capture and an audio recording system. By capturing 2 female and 2 male professional actors performing various full-body movements and expressions, HUMAN4D provides a diverse set of motions and poses encountered as part of single- and multi-person daily, physical and social activities (jumping, dancing, etc.), along with multi-RGBD (mRGBD), volumetric and audio data. Despite the existence of multi-view color datasets captured with the use of hardware (HW) synchronization, to the best of our knowledge, HUMAN4D is the first and only public resource that provides volumetric depth maps with high synchronization precision due to the use of intra- and inter-sensor HW-SYNC.
DOI: 10.17188/1687577
title: Materials Data on Li2FeOF3 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: 10.17188/1687578
title: Materials Data on Hf2InNi2 by Materials Project

description: Hf2Ni2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.66 Å) and two longer (2.70 Å) Hf–Ni bond lengths. All Hf–In bond lengths are 3.12 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.67 Å) and four longer (2.72 Å) Hf–Ni bond lengths. All Hf–In bond lengths are 3.17 Å. Ni is bonded in a 6-coordinate geometry to six Hf and two equivalent In atoms. Both Ni–In bond lengths are 2.85 Å. In is bonded in a 12-coordinate geometry to eight Hf, four equivalent Ni, and two equivalent In atoms. Both In–In bond lengths are 3.28 Å.
DOI: 10.17188/1687579
title: Materials Data on Ce2ThS5 by Materials Project

description: ThCe2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded to seven S2- atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are a spread of Th–S bond distances ranging from 2.74–2.90 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.10 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form distorted SCe2Th2 trigonal pyramids that share corners with six SCe4Th square pyramids, corners with two equivalent SCe4Th trigonal bipyramids, corners with six equivalent SCe2Th2 trigonal pyramids, edges with three SCe4Th square pyramids, edges with two equivalent SCe4Th trigonal bipyramids, and an edgeedge with one SCe2Th2 trigonal pyramid. In the second S2- site, S2- is bonded to one Th4+ and four equivalent Ce3+ atoms to form distorted SCe4Th trigonal bipyramids that share corners with six SCe4Th square pyramids, corners with four equivalent SCe4Th trigonal bipyramids, corners with four equivalent SCe2Th2 trigonal pyramids, edges with six SCe4Th square pyramids, and edges with four equivalent SCe2Th2 trigonal pyramids. In the third S2- site, S2- is bonded to one Th4+ and four equivalent Ce3+ atoms to form SCe4Th square pyramids that share corners with four equivalent SCe4Th square pyramids, corners with five equivalent SCe4Th trigonal bipyramids, corners with eight equivalent SCe2Th2 trigonal pyramids, edges with three SCe4Th square pyramids, edges with two equivalent SCe4Th trigonal bipyramids, edges with two equivalent SCe2Th2 trigonal pyramids, and a faceface with one SCe4Th square pyramid. In the fourth S2- site, S2- is bonded to one Th4+ and four equivalent Ce3+ atoms to form distorted SCe4Th square pyramids that share corners with eight SCe4Th square pyramids, a cornercorner with one SCe4Th trigonal bipyramid, corners with four equivalent SCe2Th2 trigonal pyramids, an edgeedge with one SCe4Th square pyramid, edges with four equivalent SCe4Th trigonal bipyramids, edges with four equivalent SCe2Th2 trigonal pyramids, and a faceface with one SCe4Th square pyramid.
DOI: 10.17188/1687580
title: Materials Data on AgSO3F by Materials Project

description: AgSO3F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five O2- and one F1- atom to form AgO5F octahedra that share a cornercorner with one AgO6 octahedra, corners with six SO3F tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ag–O bond distances ranging from 2.49–2.60 Å. The Ag–F bond length is 2.77 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share a cornercorner with one AgO5F octahedra, corners with six SO3F tetrahedra, and edges with two equivalent AgO5F octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ag–O bond distances ranging from 2.49–2.67 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with six AgO5F octahedra. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of S–O bond distances ranging from 1.44–1.47 Å. The S–F bond length is 1.63 Å. In the second S6+ site, S6+ is bonded to three O2- and one F1- atom to form SO3F tetrahedra that share corners with six AgO5F octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. The S–F bond length is 1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom.
DOI: 10.17188/1687581
title: Materials Data on Ba3Ru3N5 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: 10.17188/1687582
title: Materials Data on Cs2SbAuCl6 by Materials Project

description: Cs2AuSbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent SbCl6 octahedra. All Cs–Cl bond lengths are 3.83 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent SbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.74 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.68 Å. Cl1- is bonded to four equivalent Cs1+, one Au1+, and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing ClCs4SbAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.