cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270524
title: Materials Data on Cs2As4Pd3O14 by Materials Project

description: Cs2Pd3As4O14 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.59 Å. There are four inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. In the fourth Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Pd–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.81 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.80 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pd2+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pd2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Pd2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Pd2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pd2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Pd2+, and one As5+ atom.
DOI: 10.17188/1270525
title: Materials Data on AlSBr3N by Materials Project

description: AlBr3NS crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 1,3,2,4-dithiadiazetidine molecules and four aluminum bromide molecules.
DOI: 10.17188/1270526
title: Materials Data on CdBiS2Cl by Materials Project

description: CdBiS2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to four S2- and two equivalent Cl1- atoms to form a mixture of corner and edge-sharing CdS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cd–S bond distances ranging from 2.63–2.84 Å. Both Cd–Cl bond lengths are 2.69 Å. Bi3+ is bonded in a 7-coordinate geometry to five S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.01 Å. Both Bi–Cl bond lengths are 3.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Bi3+ atoms. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1270527
title: Materials Data on Cs2KCoF6 (SG:225) 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: 10.17188/1270528
title: Materials Data on FeF3 by Materials Project

description: FeF3 is alpha Rhenium trioxide structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Fe–F bond lengths are 1.95 Å. In the second Fe3+ site, Fe3+ is bonded to six equivalent F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Fe–F bond lengths are 1.95 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1270529
title: Materials Data on AsC3N3F8 (SG:15) 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: 10.17632/5wst5krs5f.2
title: Pesticide hotspot probability model

description: A high density of shallow pore water screening samples taken for a pesticide contamination study were applied to the development of a probability model spreadsheet. The JAGG model 1.5, developed by the Danish Environmental Protection Agency, was modified to pore water sampling instead of soil gas, to output the number of pore water samples necessary to detect a pesticide hotspot with a defined level of certainty. The spreadsheets calculate the grid size (representing one pore water sample per grid cell) required to detect a pesticide of a defined concentration at a defined certainty. In this study, the probability model was run for several concentration levels of two dominant pesticides, desphenyl choridazone (DPC) and mechloroprop (MCPP). The results of the spreadsheet provide a starting point for similar studies to locate and delineate pesticide contamination areas.
DOI: 10.17188/1270530
title: Materials Data on NbFeF6 (SG:148) 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: 10.17188/1270531
title: Materials Data on K3(Mo7O11)2 (SG:14) 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: 10.17188/1270532
title: Materials Data on KI(OF)2 by Materials Project

description: KI(OF)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of K–O bond distances ranging from 2.80–3.36 Å. There are a spread of K–F bond distances ranging from 2.70–3.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.80 Å. I5+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent K1+ and one I5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom.
DOI: 10.17632/9bk5z85rts.2
title: Agreement between dermatologists’ selection of the lesional area and characteristics best representing atopic dermatitis severity: online survey

description: Supplementary material Mean absolute error (AE) was used to evaluate the agreement in selection of squares defining the most representative area between the groups. An AE=0 indicates absolute agreement, and AE=10 indicates absolute disagreement. For all four photos the mean AE fluctuated between 0.177 and 0.688 for dermatologists from the online hospital and experienced clinical doctors, and between 0.313 and 0.625 for doctors from the online hospital and non-experienced clinical doctors (Supplementary Table 2). Based on data from all four photos, erythema, excoriation, and lichenification were rated as most important lesional characteristics when selecting a representative area for severity assessment. Across dermatologists, dryness, oedema and oozing were rated 1 point less important than excoriation, and &gt;2 points less important than erythema (Supplementary Figure 2).
DOI: 10.17188/1270533
title: Materials Data on NaGe4(PO4)3 by Materials Project

description: NaGe4(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.75 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Ge–O bond lengths are 1.96 Å. In the second Ge4+ site, Ge4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.95–1.99 Å. P+2.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one P+2.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ge4+, and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ge4+, and one P+2.33+ atom.
DOI: 10.17188/1270534
title: Materials Data on CrHgF6 by Materials Project

description: CrHgF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent HgF6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Cr–F bond lengths are 1.86 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Hg–F bond lengths are 2.34 Å. F1- is bonded in a 2-coordinate geometry to one Cr4+ and one Hg2+ atom.
DOI: 10.17632/x238rskt9v.1
title: Mild cognitive impairment and hyperinsulinaemia in Africans with diabetes

description: This is a set of data collected from 61 Africans with type 2 diabetes (T2D) and 32 non-diabetic controls to show whether hyperinsulinaemia exists concurrently with mild cognitive impairment in advanced T2D.
DOI: 10.17188/1270535
title: Materials Data on SeS4(NCl)3 by Materials Project

description: SeS4(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SeS4(NCl)3 clusters. there are six inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the fourth N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the fifth N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the sixth N+4.33+ site, N+4.33+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.26–2.80 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.28–2.81 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.95 Å. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.98 Å. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.93 Å. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.95 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Se2- and two S2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se2- and two S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1270536
title: Materials Data on CdFeC5N6O (SG:62) 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: 10.17632/k3n53ts7rr.1
title: browncoalcombinedmd
DOI: 10.17188/1270537
title: Materials Data on P3RuO9 by Materials Project

description: RuP3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 2.05–2.09 Å. In the second Ru3+ site, Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.05 Å) and two longer (2.09 Å) Ru–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two RuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ru3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru3+ and one P5+ atom.
DOI: 10.17188/1270538
title: Materials Data on HoTe2ClO5 by Materials Project

description: HoTe2O5Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one HoTe2O5Cl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ho–O bond distances ranging from 2.28–2.36 Å. The Ho–Cl bond length is 2.88 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.56 Å. There are four inequivalent Te4+ sites. In the first 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 1.89–2.55 Å. The Te–Cl bond length is 3.20 Å. 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 1.89–2.59 Å. The Te–Cl bond length is 3.14 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 1.92–2.35 Å. The Te–Cl bond length is 3.01 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 1.91–2.36 Å. The Te–Cl bond length is 3.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Te4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Te4+ atoms.
DOI: 10.17188/1270539
title: Materials Data on OsOF4 by Materials Project

description: OsOF4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two OsOF4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Os6+ sites. In the first Os6+ site, Os6+ is bonded to one O2- and five F1- atoms to form corner-sharing OsOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. The Os–O bond length is 1.68 Å. There are a spread of Os–F bond distances ranging from 1.88–2.11 Å. In the second Os6+ site, Os6+ is bonded to one O2- and five F1- atoms to form corner-sharing OsOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. The Os–O bond length is 1.68 Å. There are a spread of Os–F bond distances ranging from 1.88–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Os6+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Os6+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom.
DOI: 10.5281/zenodo.4477014
title: On how episodic sediment supply influences the evolution of channel morphology, bedload transport and channel stability in an experimental step-pool channel

description: This repository contains experimental data used in the manuscript "On how episodic sediment supply influences the evolution of channel morphology, bedload transport and channel stability in an experimental step-pool channel" submitted to <em>Water Resources Research</em> by Wang et al. - The docx file contains the information of experimental sediments and the names of the four txt files. - The four txt files contain the post-processed experimental data on hydraulics, bedload transport, bed surface characteristics, and the threshold for motion, and step information.
DOI: 10.17188/1270540
title: Materials Data on CaCr2O4 (SG:62) 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.4026303
title: On how episodic sediment supply influences the evolution of channel morphology, bedload transport and channel stability in an experimental step-pool channel

description: This repository contains experimental data used in the manuscript "On how episodic sediment supply influences the evolution of channel morphology, bedload transport and channel stability in an experimental step-pool channel" submitted to <em>Water Resources Research</em> by Wang et al. - The docx file contains the information of experimental sediments and the names of the four txt files. - The four txt files contain the post-processed experimental data on hydraulics, bedload transport, bed surface characteristics, and the threshold for motion, and step information.