cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745587
title: Materials Data on Li2Fe2Si2O7 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: 10.17188/1745588
title: Materials Data on TmMgSn by Materials Project

description: MgTmSn crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All Mg–Sn bond lengths are 3.07 Å. Tm is bonded to five equivalent Sn atoms to form a mixture of distorted edge and corner-sharing TmSn5 square pyramids. There are one shorter (3.08 Å) and four longer (3.13 Å) Tm–Sn bond lengths. Sn is bonded in a 9-coordinate geometry to four equivalent Mg and five equivalent Tm atoms.
DOI: 10.17188/1745589
title: Materials Data on Tc(I3O)2 by Materials Project

description: Tc(OI3)2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tc4+ is bonded in an octahedral geometry to six I atoms. There are two shorter (2.67 Å) and four longer (2.68 Å) Tc–I bond lengths. O2- is bonded in a 4-coordinate geometry to four equivalent I atoms. All O–I bond lengths are 2.72 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Tc4+ atom. In the second I site, I is bonded in a trigonal non-coplanar geometry to one Tc4+ and two equivalent O2- atoms.
DOI: 10.17188/1745590
title: Materials Data on Li2CrCo3O8 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: 10.17188/1745591
title: Materials Data on Li3Fe(Si2O5)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: 10.17188/1745592
title: Materials Data on LiMnF3 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: 10.17188/1745593
title: Materials Data on Sm2(InCo3)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: 10.17188/1745594
title: Materials Data on Tl3AsF6 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: 10.17188/1745595
title: Materials Data on RbMn4(AsO4)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: 10.17188/1745596
title: Materials Data on BaLa2TiCr2O9 by Materials Project

description: BaLa2TiCr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten equivalent LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.92 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five equivalent BaO12 cuboctahedra, corners with seven equivalent LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.88 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There is four shorter (1.99 Å) and two longer (2.00 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three equivalent La3+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1745597
title: Materials Data on LiAlH2 by Materials Project

description: LiAlH2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a linear geometry to two equivalent H atoms. Both Li–H bond lengths are 1.99 Å. Al is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Al–H bond lengths are 1.80 Å. H is bonded in a trigonal non-coplanar geometry to one Li and two equivalent Al atoms.
DOI: 10.17188/1745598
title: Materials Data on Zn(MoO2)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: 10.17188/1745599
title: Materials Data on TaCo3 by Materials Project

description: Co3Ta crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. There are one shorter (2.81 Å) and three longer (2.91 Å) Ta–Ta bond lengths. There are a spread of Ta–Co bond distances ranging from 2.74–2.81 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to fifteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.65–2.88 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta and twelve Co atoms. There are nine shorter (2.76 Å) and three longer (2.81 Å) Ta–Co bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded to five Ta and seven Co atoms to form distorted CoTa5Co7 cuboctahedra that share corners with eighteen CoTa5Co7 cuboctahedra, edges with six CoTa2Co10 cuboctahedra, and faces with eighteen CoTa5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.29–2.82 Å. In the second Co site, Co is bonded to two equivalent Ta and ten Co atoms to form distorted CoTa2Co10 cuboctahedra that share corners with eighteen CoTa3Co9 cuboctahedra, edges with six CoTa2Co10 cuboctahedra, and faces with eighteen CoTa5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.70 Å. In the third Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with eighteen CoTa6Co6 cuboctahedra, edges with six CoTa5Co7 cuboctahedra, and faces with eighteen CoTa5Co7 cuboctahedra. There are four shorter (2.35 Å) and two longer (2.40 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three equivalent Ta and nine Co atoms to form distorted CoTa3Co9 cuboctahedra that share corners with fifteen CoTa5Co7 cuboctahedra, edges with six equivalent CoTa3Co9 cuboctahedra, and faces with nineteen CoTa5Co7 cuboctahedra. All Co–Co bond lengths are 2.79 Å. In the fifth Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with fifteen CoTa5Co7 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with nineteen CoTa5Co7 cuboctahedra. In the sixth Co site, Co is bonded in a 3-coordinate geometry to three equivalent Ta and thirteen Co atoms. The Co–Co bond length is 2.66 Å.
DOI: 10.17188/1745601
title: Materials Data on RbNa2B6BrO10 by Materials Project

description: RbNa2B6O10Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (3.01 Å) and two longer (3.06 Å) Rb–O bond lengths. Both Rb–Br bond lengths are 3.36 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.02 Å. There are one shorter (3.12 Å) and one longer (3.34 Å) Na–Br bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- and two equivalent Br1- atoms to form distorted NaBr2O4 octahedra that share corners with two equivalent NaBr2O4 octahedra and corners with four BO4 tetrahedra. The corner-sharing octahedral tilt angles are 82°. There are two shorter (2.30 Å) and two longer (2.55 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.23 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NaBr2O4 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaBr2O4 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Na1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. Br1- is bonded to two equivalent Rb1+ and four Na1+ atoms to form distorted corner-sharing BrRb2Na4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1745605
title: Materials Data on K2SbF5 by Materials Project

description: K2SbF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form distorted KF6 pentagonal pyramids that share corners with six equivalent SbF5 square pyramids and an edgeedge with one KF6 pentagonal pyramid. There are a spread of K–F bond distances ranging from 2.62–2.85 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.14 Å. Sb3+ is bonded to five F1- atoms to form SbF5 square pyramids that share corners with six equivalent KF6 pentagonal pyramids. There are a spread of Sb–F bond distances ranging from 1.99–2.16 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded to three K1+ and one Sb3+ atom to form distorted corner-sharing FK3Sb tetrahedra.
DOI: 10.17188/1745606
title: Materials Data on Ba3Mn3N5 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: 10.17188/1745607
title: Materials Data on KInI3 by Materials Project

description: KInI3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one InI3 framework. In the InI3 framework, there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent I1- atoms to form corner-sharing InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.19 Å. In the second In2+ site, In2+ is bonded to six equivalent I1- atoms to form corner-sharing InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.98 Å. I1- is bonded in a linear geometry to two In2+ atoms.
DOI: 10.17188/1745608
title: Materials Data on MnCu(SeO3)2 by Materials Project

description: MnCu(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mn–O bond distances ranging from 2.08–2.45 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Cu–O bond distances ranging from 2.03–2.46 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Cu1+, and one Se2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Cu1+, and one Se2+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mn7+, one Cu1+, and one Se2+ atom.
DOI: 10.17188/1745609
title: Materials Data on B(HC)2 by Materials Project

description: B(CH)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one B(CH)2 cluster. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to two C+2.50- and two H1+ atoms. Both B–C bond lengths are 1.52 Å. There is one shorter (1.24 Å) and one longer (1.26 Å) B–H bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to two C+2.50- and two H1+ atoms. Both B–C bond lengths are 1.52 Å. There is one shorter (1.24 Å) and one longer (1.26 Å) B–H bond length. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to two C+2.50- and two H1+ atoms. Both B–C bond lengths are 1.52 Å. There is one shorter (1.24 Å) and one longer (1.26 Å) B–H bond length. There are six inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a distorted linear geometry to one B3+ and one C+2.50- atom. The C–C bond length is 1.25 Å. In the second C+2.50- site, C+2.50- is bonded in a distorted linear geometry to one B3+ and one C+2.50- atom. The C–C bond length is 1.26 Å. In the third C+2.50- site, C+2.50- is bonded in a distorted linear geometry to one B3+ and one C+2.50- atom. The C–C bond length is 1.25 Å. In the fourth C+2.50- site, C+2.50- is bonded in a distorted linear geometry to one B3+ and one C+2.50- atom. In the fifth C+2.50- site, C+2.50- is bonded in a distorted linear geometry to one B3+ and one C+2.50- atom. In the sixth C+2.50- site, C+2.50- is bonded in a distorted linear geometry to one B3+ and one C+2.50- atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1745611
title: Materials Data on CdCu2Rh by Materials Project

description: RhCu2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two RhCu2Cd ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to two equivalent Cu atoms. Both Rh–Cu bond lengths are 2.40 Å. Cu is bonded in a linear geometry to one Rh and one Cd atom. The Cu–Cd bond length is 2.51 Å. Cd is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.6084/m9.figshare.12619766.v1
title: Wikipedia Article Topics for All Languages (based on article outlinks)

description: This dataset contains the predicted topic(s) for (almost) every Wikipedia article across languages. It is missing articles without any valid outlinks -- i.e. links to other Wikipedia articles.<br><br>The data is bzip-compressed and each row is tab-delimited and contains the following metadata and then the predicted probability (rounded to three decimal places to reduce filesize) that each of these topics applies to the article: https://www.mediawiki.org/wiki/ORES/Articletopic#Taxonomy<br><br>* wiki_db: which Wikipedia language edition the article belongs too -- e.g., enwiki == English Wikipedia<br>* qid: if the article has a Wikidata item, what ID is it -- e.g., the article for Douglas Adams is Q42 (https://www.wikidata.org/wiki/Q42)<br>* pid: the page ID of the article -- e.g., the article for Douglas Adams in English Wikipedia is 8091 (en.wikipedia.org/wiki/?curid=8091)<br>* num_outlinks: the number of Wikipedia links in the article that were used by the model to make its prediction -- this is after removing links to non-article namespaces (e.g., categories, templates), articles without Wikidata IDs (very few), and interwiki links -- i.e. only retaining links to namespace 0 articles in the same wiki that have associated Wikidata IDs. This is mainly provided to give a sense of how much data the prediction is based upon.<br><br>For more information, see this model description page on Meta: https://meta.wikimedia.org/wiki/Research:Language-Agnostic_Topic_Classification/Outlink_model_performance/All_wikis<br>
DOI: 10.17188/1745612
title: Materials Data on KTh2F9 by Materials Project

description: KTh2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.83 Å. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.36–2.46 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Th4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Th4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one K1+ and two equivalent Th4+ atoms.
DOI: 10.17188/1745613
title: Materials Data on Li2MgCo3O8 by Materials Project

description: Li2MgCo3O8 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 six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.18–2.24 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six CoO6 octahedra. There are two shorter (1.98 Å) and four longer (2.02 Å) Mg–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MgO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There is four shorter (1.87 Å) and two longer (1.94 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Co4+ atoms to form OLi2Co3 square pyramids that share corners with five equivalent OLi2Co3 square pyramids and edges with four equivalent OLi2MgCo2 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Co4+ atoms. In the third O2- site, O2- is bonded to two equivalent Li1+, one Mg2+, and two equivalent Co4+ atoms to form OLi2MgCo2 square pyramids that share corners with five equivalent OLi2MgCo2 square pyramids and edges with four equivalent OLi2Co3 square pyramids.