cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715842
title: Materials Data on Ce2Te7Cl2O17 by Materials Project

description: Ce2Te7O17Cl2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ce4+ is bonded to eight O2- atoms to form distorted edge-sharing CeO8 hexagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.16–2.58 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.13 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.30 Å. The Te–Cl bond length is 3.29 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.26 Å. The Te–Cl bond length is 3.36 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–2.42 Å. The Te–Cl bond length is 3.33 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Te4+ atoms.
DOI: 10.17188/1715843
title: Materials Data on NaSr2NdTi4O12 by Materials Project

description: NaSr2NdTi4O12 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.61–2.95 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.94 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent NdO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.06 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.49–2.93 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one Nd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1715846
title: Materials Data on BaTeH3(S2O3)2 by Materials Project

description: (BaH2Te(S2O3)2)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen molecules and two BaH2Te(S2O3)2 ribbons oriented in the (0, 1, 0) direction. In each BaH2Te(S2O3)2 ribbon, Ba2+ is bonded in a 5-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.64–2.81 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. Te1- is bonded in a distorted T-shaped geometry to two S2+ and one O2- atom. There are one shorter (2.40 Å) and one longer (2.42 Å) Te–S bond lengths. The Te–O bond length is 2.91 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. In the third S2+ site, S2+ is bonded in a single-bond geometry to one Te1- atom. In the fourth S2+ site, S2+ is bonded in a single-bond geometry to one Te1- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Te1- and one S2+ atom.
DOI: 10.17188/1715847
title: Materials Data on MgInAu2 by Materials Project

description: MgAu2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgAu2In ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Au atoms. Both Mg–Au bond lengths are 2.58 Å. Au is bonded in a linear geometry to one Mg and one In atom. The Au–In bond length is 2.70 Å. In is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1715848
title: Materials Data on Y2CuTe2(SO7)2 by Materials Project

description: Y2CuTe2(SO7)2 crystallizes in the triclinic P-1 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 2.29–2.56 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.34 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.94 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Cu2+, and one Te4+ atom.
DOI: 10.25345/c5rf7g
title: MassIVE MSV000086791 - MudPIT PTMs analyses of whole cell protein extracts from Saccharomyces cerevisiae grown at 21C and 35C
title: Sample preparation, protein digestion, and MS data acquisition are described in MSV000086790. Post-translational Modification Searches | Peak files were extracted using RawDistiller and searched using ProLuCID (v. 1.3.3) against a database consisting of 5,846 S. cerevisiae non-redundant proteins (downloaded from NCBI 11-01-2016), 193 usual contaminants (such as human keratins, IgGs, and proteolytic enzymes), and, to estimate false discovery rates (FDRs), 6039 randomized amino acid sequences derived from each non-redundant protein entry. All cysteines were considered as fully carboxamidomethylated (+57.0215 Da statically added). The MS/MS dataset for the samples only digested with trypsin was further searched for modified peptides in a recursive manner. A total of eight differential modification searches were set up to query for oxidized methionines (+15.9949 Da) in combination with: 1) acetylated lysines, serines, and threonines (+42.0106 Da); 2) formylated arginines and lysines (+27.9949 Da); 3) hydroxylated aspartates, tyrosines, histidines, and prolines (+15.9949); 4) mono- (+14.0157 Da) and 5) dimethylated (+28.0314 Da) arginines and lysines; 6) trimethylated (+42.0470) lysines; 7) phosphorylated (+79.9663 Da) serines, threonines, and tyrosines; and 8) ubiquitinated lysines (+114.0429 Da). Mass tolerances of 7 ppm for precursor and 800 ppm for fragment ions were used. MS/MS datasets generated for trypsin-digested peptides were searched with KR peptide-end requirements. After this round of searches, an in-house software, sqt-merge (Zybailov et al 2005), was used to combine the ProLuCID output files (.sqt files) allowing only the best matches out of the eight differential queries to be ranked first based on cross-correlation scores (XCorr) and for normalized differences between XCorrs (DeltaCn) to be recalculated accordingly. DTASelect v1.9 and swallow v. 0.0.1 (https://github.com/tzw-wen/kite) were used to filter ProLuCID search results at given FDRs at the spectrum, peptide, and protein levels. Here, all controlled FDRs were less than 1%.
DOI: 10.17188/1715849
title: Materials Data on Sr3LaMn4O12 by Materials Project

description: Sr3LaMn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.80 Å) Sr–O bond lengths. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All La–O bond lengths are 2.70 Å. Mn+3.75+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mn–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one La3+, and two equivalent Mn+3.75+ atoms.
DOI: 10.17188/1715850
title: Materials Data on Mo2S4N by Materials Project

description: Mo2NS4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mo+5.50+ is bonded to four equivalent S2- atoms to form edge-sharing MoS4 tetrahedra. All Mo–S bond lengths are 2.28 Å. N3- is bonded in a square co-planar geometry to four equivalent S2- atoms. All N–S bond lengths are 3.63 Å. S2- is bonded in a 2-coordinate geometry to two equivalent Mo+5.50+ and one N3- atom.
DOI: 10.17188/1715851
title: Materials Data on S3Cl by Materials Project

description: (S)6Cl2 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of six hydrogen sulfide molecules and two Cl2 ribbons oriented in the (0, 0, 1) direction. In each Cl2 ribbon, Cl1- is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 2.94 Å.
DOI: 10.17188/1715852
title: Materials Data on MgSO8 by Materials Project

description: (MgSO7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and two MgSO7 clusters. In each MgSO7 cluster, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.28 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Mg atom. In the sixth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1715853
title: Materials Data on NaNiBP2O11 by Materials Project

description: NaNiBP2O11 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.09 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a water-like geometry to one Na and one Ni atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ni and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Ni, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom.
DOI: 10.17188/1715854
title: Materials Data on Na(SiO4)2 by Materials Project

description: Na(SiO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.78 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a linear geometry to two equivalent Na atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom.
DOI: 10.17188/1715855
title: Materials Data on Ce3Al4Co3 by Materials Project

description: Ce3Co3Al4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to five Co and six Al atoms. There are a spread of Ce–Co bond distances ranging from 2.78–3.20 Å. There are a spread of Ce–Al bond distances ranging from 3.13–3.22 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to four Co and four Al atoms. There are a spread of Ce–Co bond distances ranging from 2.32–3.04 Å. There are two shorter (3.14 Å) and two longer (3.18 Å) Ce–Al bond lengths. In the third Ce site, Ce is bonded in a 2-coordinate geometry to four Co and eight Al atoms. There are two shorter (2.90 Å) and two longer (3.18 Å) Ce–Co bond lengths. There are a spread of Ce–Al bond distances ranging from 3.07–3.16 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to three Ce and six Al atoms. There are a spread of Co–Al bond distances ranging from 2.51–2.55 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Co–Al bond distances ranging from 2.56–2.63 Å. In the third Co site, Co is bonded in a 1-coordinate geometry to four Ce and five Al atoms. There are a spread of Co–Al bond distances ranging from 2.53–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to five Ce, four Co, and three Al atoms. There are two shorter (2.77 Å) and one longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce, three equivalent Co, and three equivalent Al atoms. There are one shorter (2.79 Å) and two longer (2.82 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 4-coordinate geometry to five Ce, four Co, and three equivalent Al atoms. In the fourth Al site, Al is bonded in a 3-coordinate geometry to five Ce, three Co, and one Al atom.
DOI: 10.17188/1715856
title: Materials Data on Sr2ZnHg by Materials Project

description: Sr2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Sr–Hg bond lengths are 3.44 Å. All Sr–Zn bond lengths are 3.44 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1715857
title: Materials Data on Co4(CuO4)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: 10.17188/1715858
title: Materials Data on CoH24C4S4N8(ClO4)2 by Materials Project

description: CoH8(N2Cl)2(CNH4SO2)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 13820-60-5 molecule and four methanesulfonamide molecules.
DOI: 10.17188/1715859
title: Materials Data on Li2V3CoO8 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: 10.17188/1715860
title: Materials Data on SrVZnP2O9 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: 10.17188/1715861
title: Materials Data on CoN5O9 by Materials Project

description: Co(NO)2NO(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight nitric acid molecules, four nitroxyl molecules, and four Co(NO)2 clusters. In each Co(NO)2 cluster, Co3+ is bonded in a trigonal non-coplanar geometry to two N3+ and one O2- atom. There is one shorter (1.58 Å) and one longer (1.59 Å) Co–N bond length. The Co–O bond length is 1.91 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a single-bond geometry to one Co3+ atom. In the second N3+ site, N3+ is bonded in a single-bond geometry to one Co3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.25 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one O2- atom.