cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686643
title: Materials Data on BaCa2Mg(SiO4)2 by Materials Project

description: BaCa2MgSi2O8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent SiO4 tetrahedra, and faces with two equivalent MgO6 octahedra. There are six shorter (2.82 Å) and six longer (3.17 Å) Ba–O bond lengths. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.28 Å) and three longer (2.42 Å) Ca–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 24°. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Ca2+, one Mg2+, and one Si4+ atom.
DOI: 10.17188/1686644
title: Materials Data on Yb3Cr by Materials Project

description: Yb3Cr is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Yb and four equivalent Cr atoms. All Yb–Yb bond lengths are 3.49 Å. All Yb–Cr bond lengths are 3.49 Å. In the second Yb site, Yb is bonded to eight equivalent Yb and four equivalent Cr atoms to form YbYb8Cr4 cuboctahedra that share corners with four equivalent YbYb8Cr4 cuboctahedra, corners with eight equivalent CrYb12 cuboctahedra, edges with eight equivalent YbYb8Cr4 cuboctahedra, faces with four equivalent YbYb8Cr4 cuboctahedra, and faces with six equivalent CrYb12 cuboctahedra. All Yb–Cr bond lengths are 3.67 Å. Cr is bonded to twelve Yb atoms to form CrYb12 cuboctahedra that share corners with four equivalent CrYb12 cuboctahedra, corners with eight equivalent YbYb8Cr4 cuboctahedra, edges with eight equivalent CrYb12 cuboctahedra, faces with four equivalent CrYb12 cuboctahedra, and faces with six equivalent YbYb8Cr4 cuboctahedra.
DOI: 10.17188/1686645
title: Materials Data on Rb2TlCl5O by Materials Project

description: Rb2TlOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.30–3.72 Å. Tl is bonded in a 6-coordinate geometry to one O and five Cl atoms. The Tl–O bond length is 2.31 Å. There are a spread of Tl–Cl bond distances ranging from 2.54–2.86 Å. O is bonded in a distorted single-bond geometry to one Tl and one Cl atom. The O–Cl bond length is 2.39 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Rb and one Tl atom to form a mixture of distorted edge, corner, and face-sharing ClRb4Tl square pyramids. In the second Cl site, Cl is bonded to four equivalent Rb and one Tl atom to form a mixture of distorted edge, corner, and face-sharing ClRb4Tl square pyramids. In the third Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Rb, one Tl, and one O atom. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to two equivalent Rb and one Tl atom.
DOI: 10.17188/1686646
title: Materials Data on TiFeO4 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: 10.17188/1686647
title: Materials Data on MoPO7 by Materials Project

description: MoPO7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one MoPO7 ribbon oriented in the (0, 1, 0) direction. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.61 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.74 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mo and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Mo and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mo and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom.
DOI: 10.17188/1686649
title: Materials Data on Nb(NF4)3 by Materials Project

description: NbNF8(NF2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four difluoroamine molecules and two NbNF8 ribbons oriented in the (0, 0, 1) direction. In each NbNF8 ribbon, Nb5+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (1.99 Å) and four longer (2.17 Å) Nb–F bond lengths. N+2.33+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All N–F bond lengths are 1.76 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Nb5+ and one N+2.33+ atom.
DOI: 10.17188/1686650
title: Materials Data on CsSbC6Cl5 by Materials Project

description: CsSbCl5(C)6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two benzene molecules and one CsSbCl5 sheet oriented in the (0, 0, 1) direction. In the CsSbCl5 sheet, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl12 cuboctahedra, and faces with four equivalent SbCl5 square pyramids. There are a spread of Cs–Cl bond distances ranging from 3.71–3.77 Å. Sb3+ is bonded to five Cl1- atoms to form SbCl5 square pyramids that share faces with four equivalent CsCl12 cuboctahedra. There are four shorter (2.44 Å) and one longer (2.50 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Sb3+ atom.
DOI: 10.6084/m9.figshare.13227755
title: Social accountability for safe and sustainable domestic water provision in Dar Es Salaam and Morogoro, 2018. Data set and Syntax.

description: This submission contains the data, documentation and syntax files from the dataset Social accountability for safe and sustainable domestic water provision in Dar es Salaam and Morogoro. The syntax consists of two files, one in SPSS for data coding and cleaning, and one in the MPlus language for conducting multilevel regressions. The regressions are presented in the paper "Trust in providers of domestic water: a comparison of the public utility and informal vendors in Dar es Salaam" by Neil Munro and Opportuna Kweka, as submitted to Journal of Develpment Studies. More detail of the data and documentation can be found on the UK Data Archive Reshare website below
DOI: 10.17188/1686651
title: Materials Data on Sr9(NiO3)7 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: 10.6084/m9.figshare.13227755.v1
title: Social accountability for safe and sustainable domestic water provision in Dar Es Salaam and Morogoro, 2018. Data set and Syntax.

description: This submission contains the data, documentation and syntax files from the dataset Social accountability for safe and sustainable domestic water provision in Dar es Salaam and Morogoro. The syntax consists of two files, one in SPSS for data coding and cleaning, and one in the MPlus language for conducting multilevel regressions. The regressions are presented in the paper "Trust in providers of domestic water: a comparison of the public utility and informal vendors in Dar es Salaam" by Neil Munro and Opportuna Kweka, as submitted to Journal of Develpment Studies. More detail of the data and documentation can be found on the UK Data Archive Reshare website below
DOI: 10.17188/1686652
title: Materials Data on LiVFeP2(HO5)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: 10.17188/1686653
title: Materials Data on ReIr by Materials Project

description: ReIr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Ir atoms to form distorted ReRe6Ir6 cuboctahedra that share corners with eighteen equivalent ReRe6Ir6 cuboctahedra, edges with six equivalent ReRe6Ir6 cuboctahedra, edges with twelve equivalent IrRe6Ir6 cuboctahedra, faces with eight equivalent ReRe6Ir6 cuboctahedra, and faces with twelve equivalent IrRe6Ir6 cuboctahedra. All Re–Re bond lengths are 2.78 Å. All Re–Ir bond lengths are 2.73 Å. Ir is bonded to six equivalent Re and six equivalent Ir atoms to form distorted IrRe6Ir6 cuboctahedra that share corners with eighteen equivalent IrRe6Ir6 cuboctahedra, edges with six equivalent IrRe6Ir6 cuboctahedra, edges with twelve equivalent ReRe6Ir6 cuboctahedra, faces with eight equivalent IrRe6Ir6 cuboctahedra, and faces with twelve equivalent ReRe6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å.
DOI: 10.17188/1686654
title: Materials Data on Cs2HfO3 by Materials Project

description: Cs2HfO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.51 Å. Hf4+ is bonded to five O2- atoms to form distorted edge-sharing HfO5 trigonal bipyramids. There are one shorter (1.92 Å) and four longer (2.09 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent Cs1+ and one Hf4+ atom.
DOI: 10.17188/1686656
title: Materials Data on Ir(SeBr3)3 by Materials Project

description: Ir(SeBr2)3(Br)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve hydrobromic acid molecules and four Ir(SeBr2)3 clusters. In each Ir(SeBr2)3 cluster, Ir3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) Ir–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Se–Br bond lengths. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ir3+ and two Br+0.33+ atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Se–Br bond lengths. There are six inequivalent Br+0.33+ sites. In the first Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the third Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the fifth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.33+ site, Br+0.33+ is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1686657
title: Materials Data on Mn2OF3 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: 10.17188/1686658
title: Materials Data on Zr2FeOs by Materials Project

description: Zr2OsFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Fe atoms. All Zr–Os bond lengths are 2.81 Å. All Zr–Fe bond lengths are 2.81 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. Fe is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1686659
title: Materials Data on Fe2SiNi by Materials Project

description: Fe2NiSi is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four equivalent Fe, four equivalent Ni, and six equivalent Si atoms. All Fe–Fe bond lengths are 2.44 Å. All Fe–Ni bond lengths are 2.44 Å. All Fe–Si bond lengths are 2.82 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to four equivalent Fe, six equivalent Ni, and four equivalent Si atoms. All Fe–Ni bond lengths are 2.82 Å. All Fe–Si bond lengths are 2.44 Å. Ni is bonded in a distorted body-centered cubic geometry to ten Fe and four equivalent Si atoms. All Ni–Si bond lengths are 2.44 Å. Si is bonded in a distorted body-centered cubic geometry to ten Fe and four equivalent Ni atoms.
DOI: 10.17188/1686661
title: Materials Data on LaMgVS4 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: 10.17188/1686663
title: Materials Data on CsVWO6 by Materials Project

description: CsVWO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form distorted CsO6 octahedra that share corners with six equivalent VO6 octahedra and corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 69–73°. There are a spread of Cs–O bond distances ranging from 3.19–3.27 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent WO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 35–73°. There is two shorter (1.86 Å) and four longer (1.90 Å) V–O bond length. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent VO6 octahedra, and corners with six equivalent CsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–73°. There is four shorter (1.92 Å) and two longer (1.96 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one V5+, and one W6+ atom.
DOI: 10.17188/1686664
title: Materials Data on AlH12 by Materials Project

description: Al(H2)6 is alpha carbon monoxide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight aluminum molecules and forty-eight hydrogen molecules.
DOI: 10.17188/1686665
title: Materials Data on Nb3N2Cl7O5 by Materials Project

description: Nb3(OCl)5(NCl)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight chloramine molecules and two Nb3(OCl)5 sheets oriented in the (1, 0, 0) direction. In each Nb3(OCl)5 sheet, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There is one shorter (1.82 Å) and two longer (1.94 Å) Nb–O bond length. There are one shorter (2.28 Å) and one longer (2.64 Å) Nb–Cl bond lengths. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.92 Å) and two longer (2.13 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1686666
title: Materials Data on Rb2NaPrCl6 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: 10.17188/1686667
title: Materials Data on TmMg3 by Materials Project

description: Mg3Tm is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tm atoms. All Mg–Mg bond lengths are 3.16 Å. All Mg–Tm bond lengths are 3.16 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Tm atoms. All Mg–Tm bond lengths are 3.64 Å. Tm is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1686668
title: Materials Data on SnCCl3 by Materials Project

description: SnCCl3 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three chloroform molecules and three tin powder molecules.
DOI: 10.17188/1686669
title: Materials Data on CaEu2WO6 by Materials Project

description: CaEu2WO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.23 Å. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent WO6 octahedra. All Eu–O bond lengths are 2.95 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to one Ca2+, four equivalent Eu2+, and one W6+ atom.
DOI: 10.17188/1686670
title: Materials Data on Sr5(OsN3)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: 10.17188/1686671
title: Materials Data on Li4Ti5Mn4O18 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: 10.17188/1686673
title: Materials Data on NaPbN 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: 10.17188/1686674
title: Materials Data on Li6Co11(OF12)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: 10.25345/c5hz2k
title: MassIVE MSV000086785 - BioID analysis of proteins proximal to human NERCLIN
title: To gain insight into the function of NERCLIN in human cells, we analyzed its proximal proteins by the proximity-dependent biotin identification (BioID) approach. 143B cells were transfected with fusion constructs using jetPRIME. Following 24 h of transfection, biotin was added to each plate and allowed to biotinylate the proximal proteins for the next 24 h. The plates were washed with PBS, cells were scraped, pelleted and frozen. For each sample, four biological replicates were analyzed. Liquid chromatography mass spectrometry analysis was performed on an Orbitrap Elite ETD mass spectrometer (Thermo Scientific) using the Xcalibur version 2.7.1 coupled to a Thermo Scientific nLCII nanoflow system. The mass spec analysis was done in technical duplicates. Thermo.RAW files were searched with Proteome Discoverer 1.4 (Thermo Scientific) against SEQUEST search engine. The search parameters were taken from. All reported data were based on high confidence peptides assigned in Proteome Discoverer with a 0.01% FDR by Percolator. Control samples (GFP and AIF) and Contaminant Repository for Affinity Purification database were used to identify high confidence interactors of NERCLIN based on the spectral counts.
DOI: 10.17188/1686677
title: Materials Data on Co6OF11 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