cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.13295831.v4
title: Autism Spectrum Disorder and Asperger Syndrome Question Answering Dataset 1.0

description: A dataset for question-answering used for building an informational Russian language chatbot for the inclusion of people with autism spectrum disorder and Asperger syndrome in particular, based on data from the following website: https://aspergers.ru.
DOI: 10.17188/1683165
title: Materials Data on Tl2Cr3O12 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.4461866
title: Kinesin-1 activity recorded in living cells with a precipitating dye

description: Raw Data and Protocols of the article 'Kinesin-1 activity recorded in living cells with a precipitating dye'.
DOI: 10.17188/1683166
title: Materials Data on LiLa4CuO8 by Materials Project

description: LiLa4CuO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–O bond distances ranging from 1.91–2.36 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.80 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.82–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and four La3+ atoms to form distorted OLi2La4 octahedra that share corners with four OLiLa5 octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with four equivalent OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the third O2- site, O2- is bonded to four La3+ and two equivalent Cu3+ atoms to form distorted OLa4Cu2 octahedra that share corners with twelve OLiLa5 octahedra and edges with two equivalent OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seven OLi2La4 octahedra, edges with four equivalent OLiLa5 octahedra, and faces with two equivalent OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.
DOI: 10.17188/1683167
title: Materials Data on UH18N5F7 by Materials Project

description: UN3H11F7NH4NH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonium molecules, and four UN3H11F7 clusters. In each UN3H11F7 cluster, U4+ is bonded in a 7-coordinate geometry to one N3- and seven F1- atoms. The U–N bond length is 2.69 Å. There are a spread of U–F bond distances ranging from 2.22–2.40 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one U4+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.64 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one U4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one U4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U4+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one U4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one U4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one U4+ and one H1+ atom.
DOI: 10.17188/1683168
title: Materials Data on Li2V(Si2O5)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: 10.17188/1683169
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce4+ is bonded in a 12-coordinate geometry to twelve equivalent Se2- atoms. All Ce–Se bond lengths are 3.55 Å. Se2- is bonded to six equivalent Ce4+ and six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing SeCe6Se6 cuboctahedra. All Se–Se bond lengths are 3.03 Å.
DOI: 10.17188/1683170
title: Materials Data on Li3Fe2(PO4)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: 10.17188/1683171
title: Materials Data on CrNiP by Materials Project

description: NiCrP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr2+ is bonded to five equivalent P3- atoms to form distorted CrP5 trigonal bipyramids that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent CrP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent CrP5 trigonal bipyramids. There are a spread of Cr–P bond distances ranging from 2.41–2.56 Å. Ni1+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent CrP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent CrP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.23–2.30 Å. P3- is bonded in a 9-coordinate geometry to five equivalent Cr2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1683172
title: Materials Data on RbBaPS4 by Materials Project

description: RbBaPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.50–3.95 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.51 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, two equivalent Ba2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Ba2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, three equivalent Ba2+, and one P5+ atom.
DOI: 10.17188/1683174
title: Materials Data on P4PtBrO10 by Materials Project

description: PtP2O5BrP2O5 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four diphosphonate molecules and two PtP2O5Br clusters. In each PtP2O5Br cluster, Pt2+ is bonded in a 2-coordinate geometry to one O2- and one Br1- atom. The Pt–O bond length is 2.09 Å. The Pt–Br bond length is 2.39 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of P–O bond distances ranging from 1.46–1.66 Å. The P–Br bond length is 2.73 Å. In the second P+4.75+ site, P+4.75+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.46–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Pt2+ and one P+4.75+ atom. Br1- is bonded in a distorted bent 120 degrees geometry to one Pt2+ and one P+4.75+ atom.
DOI: 10.17188/1683175
title: Materials Data on Y6PdBr10 by Materials Project

description: Y6PdBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Pd and five Br atoms to form a mixture of edge and corner-sharing YPdBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Y–Pd bond length is 2.73 Å. There are a spread of Y–Br bond distances ranging from 2.83–3.03 Å. In the second Y site, Y is bonded to one Pd and five Br atoms to form a mixture of edge and corner-sharing YPdBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Y–Pd bond length is 2.71 Å. There are a spread of Y–Br bond distances ranging from 2.92–3.04 Å. In the third Y site, Y is bonded to one Pd and five Br atoms to form a mixture of edge and corner-sharing YPdBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Y–Pd bond length is 2.73 Å. There are a spread of Y–Br bond distances ranging from 2.84–3.09 Å. Pd is bonded in an octahedral geometry to six Y atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in a see-saw-like geometry to four Y atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Y atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to three Y atoms.
DOI: 10.17188/1683176
title: Materials Data on BaCdSn by Materials Project

description: BaCdSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent Sn atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.89 Å. There are a spread of Ba–Sn bond distances ranging from 3.58–3.87 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Ba, one Cd, and three equivalent Sn atoms. The Cd–Cd bond length is 3.00 Å. There are two shorter (3.07 Å) and one longer (3.23 Å) Cd–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Ba, three equivalent Cd, and one Sn atom. The Sn–Sn bond length is 2.99 Å.
DOI: 10.17188/1683177
title: Materials Data on Ge(C6F5)4 by Materials Project

description: Ge(C)4(CF)20 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of eighty fluoromethane molecules, four germanium molecules, and sixteen methane molecules.
DOI: 10.17188/1683178
title: Materials Data on LiV2(OF)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: 10.17188/1683179
title: Materials Data on Sm2P3Pt4 by Materials Project

description: Sm2Pt4P3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a 6-coordinate geometry to nine Pt1- and six P+0.33- atoms. There are a spread of Sm–Pt bond distances ranging from 3.20–3.35 Å. All Sm–P bond lengths are 3.12 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded in a 6-coordinate geometry to nine Pt1- and six P+0.33- atoms. There are a spread of Sm–Pt bond distances ranging from 3.20–3.35 Å. All Sm–P bond lengths are 3.12 Å. There are two inequivalent Pt1- sites. In the first Pt1- site, Pt1- is bonded in a 3-coordinate geometry to five Sm+2.50+ and three P+0.33- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Pt–P bond lengths. In the second Pt1- site, Pt1- is bonded in a 12-coordinate geometry to four equivalent Sm+2.50+ and four P+0.33- atoms. There are two shorter (2.51 Å) and two longer (2.52 Å) Pt–P bond lengths. There are four inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to four equivalent Sm+2.50+ and five Pt1- atoms. In the second P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to four equivalent Sm+2.50+ and five Pt1- atoms. There are a spread of P–Pt bond distances ranging from 2.33–2.52 Å. In the third P+0.33- site, P+0.33- is bonded in a 8-coordinate geometry to four Sm+2.50+ and four equivalent Pt1- atoms. In the fourth P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to four equivalent Sm+2.50+ and five Pt1- atoms. All P–Sm bond lengths are 3.12 Å. The P–Pt bond length is 2.33 Å.
DOI: 10.17188/1683180
title: Materials Data on Mo3NO9 by Materials Project

description: (MoO3)6N2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of two ammonia molecules and one MoO3 framework. In the MoO3 framework, Mo5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom.
DOI: 10.17188/1683182
title: Materials Data on LaFe12O19 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: 10.17188/1683183
title: Materials Data on Fe7Ge4 by Materials Project

description: Fe7Ge4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to six Fe and five Ge atoms. There are two shorter (2.55 Å) and four longer (2.68 Å) Fe–Fe bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.43–2.52 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight Fe and six equivalent Ge atoms. Both Fe–Fe bond lengths are 2.48 Å. All Fe–Ge bond lengths are 2.93 Å. In the third Fe site, Fe is bonded to six Fe and six Ge atoms to form a mixture of distorted edge, face, and corner-sharing FeFe6Ge6 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. There are four shorter (2.51 Å) and two longer (2.64 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to ten Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Fe atoms.
DOI: 10.17188/1683185
title: Materials Data on Li3V3P8O29 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: 10.17188/1683186
title: Materials Data on Tb4(Al8Pt3)3 by Materials Project

description: Tb4(Pt3Al8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Tb–Pt bond distances ranging from 3.30–3.55 Å. There are a spread of Tb–Al bond distances ranging from 3.08–3.24 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Tb–Pt bond distances ranging from 3.30–3.55 Å. There are a spread of Tb–Al bond distances ranging from 3.08–3.23 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to two Tb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.75 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to two Tb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.76 Å. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four Tb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.58–2.62 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to two Tb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.76 Å. In the fifth Pt site, Pt is bonded in a 8-coordinate geometry to four Tb and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.55–2.64 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Tb and three Pt atoms. In the second Al site, Al is bonded to four Pt atoms to form distorted AlPt4 tetrahedra that share corners with six AlTbPt4 tetrahedra and edges with three AlPt4 tetrahedra. In the third Al site, Al is bonded to one Tb and four Pt atoms to form a mixture of distorted edge and corner-sharing AlTbPt4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Tb and three Pt atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Tb and three Pt atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Tb and three Pt atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Tb and three Pt atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Tb and three Pt atoms. In the ninth Al site, Al is bonded to one Tb and four Pt atoms to form a mixture of distorted edge and corner-sharing AlTbPt4 tetrahedra. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Tb and two Pt atoms. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Tb and two Pt atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Tb and two Pt atoms.
DOI: 10.17188/1683188
title: Materials Data on Rb2FeF4 by Materials Project

description: Rb2FeF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.05 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.16 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Rb1+ and two equivalent Fe2+ atoms to form a mixture of distorted face, edge, and corner-sharing FRb4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second F1- site, F1- is bonded to five equivalent Rb1+ and one Fe2+ atom to form distorted FRb5Fe octahedra that share corners with seventeen FRb4Fe2 octahedra, edges with eight equivalent FRb5Fe octahedra, and faces with four equivalent FRb4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.
DOI: 10.17188/1683189
title: Materials Data on Li6NiOF6 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: 10.17188/1683190
title: Materials Data on Ba3NiRu2O9 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