cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270588
title: Materials Data on VS2N3Cl2 by Materials Project

description: VN3S2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one VN3S2Cl2 cluster. V5+ is bonded in a 5-coordinate geometry to one N+0.33+ and three Cl1- atoms. The V–N bond length is 1.74 Å. There are a spread of V–Cl bond distances ranging from 2.26–2.53 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. In the second N+0.33+ site, N+0.33+ is bonded in a 2-coordinate geometry to one V5+ and one S2- atom. The N–S bond length is 1.59 Å. In the third N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent V5+ atoms.
DOI: 10.17188/1270589
title: Materials Data on Er3CuSiS7 by Materials Project

description: Er3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.74–3.15 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.12 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Er3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Er3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Er3+ and one Si4+ atom.
DOI: 10.17632/kgfzbpv2w4.1
title: Systematic Characterization of Mutations Altering Protein Degradation in Human Cancers

description: Summary: The Ubiquitin-Proteasome System (UPS) is the primary route for selective protein degradation in human cells. The UPS represents an attractive target for novel cancer therapeutics, but the precise UPS genes and substrates important for cancer growth are incompletely understood. Leveraging multi-omics data across more than 9,000 human tumors and 33 cancer types, we found that over 19% of all cancer driver genes impact UPS function. We implicate transcription factors as important substrates, and show that c-Myc stability is modulated by CUL3. Moreover, we developed a deep learning model (deepDegron) to identify mutations that result in degron loss, and experimentally validated predictions that gain-of-function truncating mutations in GATA3 and PPM1D result in increased protein stability. Lastly, we identified UPS driver genes associated with patient prognosis and the tumor microenvironment. This study demonstrates the important role of UPS dysregulation in human cancers and underscores the potential therapeutic utility of targeting the UPS. Data: The data.tar.gz file contains all of the necessary raw data and plots created in the manuscript. The dataset is meant to be used with our code that has been deposited on github as jupyter notebooks (https://github.com/ctokheim/Tokheim_2019). The original_films.zip contains all raw gel pictures shown in the manuscript.
DOI: 10.17188/1270590
title: Materials Data on SrBe2(BO3)2 by Materials Project

description: SrBe2(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form edge-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.70 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+, two equivalent Be2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent Be2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Be2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Be2+, and one B3+ atom.
DOI: 10.17188/1270591
title: Materials Data on HgC2O2F3 by Materials Project

description: HgCO2CF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight fluoroform molecules and one HgCO2 framework. In the HgCO2 framework, Hg1+ is bonded in a 1-coordinate geometry to one Hg1+ and four O2- atoms. The Hg–Hg bond length is 2.59 Å. There are a spread of Hg–O bond distances ranging from 2.23–2.94 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Hg1+ and one C3+ atom.
DOI: 10.17188/1270592
title: Materials Data on GaTeO3F by Materials Project

description: GaTeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ga3+ is bonded to four O2- and two equivalent F1- atoms to form edge-sharing GaO4F2 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.01 Å. There are one shorter (1.98 Å) and one longer (2.07 Å) Ga–F bond lengths. Te4+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Te4+ atom. F1- is bonded in a distorted water-like geometry to two equivalent Ga3+ atoms.
DOI: 10.17188/1270593
title: Materials Data on La3Si2ClO8 by Materials Project

description: La3Si2O8Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of La–O bond distances ranging from 2.61–2.70 Å. The La–Cl bond length is 2.99 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of La–O bond distances ranging from 2.48–2.92 Å. The La–Cl bond length is 2.93 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. Cl1- is bonded in a 3-coordinate geometry to three La3+ atoms.
DOI: 10.17188/1270594
title: Materials Data on Ni(NF7)2 (SG:87) 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/rpyrkd98mz.2
title: Water Quality Data of the Chicago, Calumet, and Des Plaines River Systems in the Chicago Metropolitan Region

description: Compiled water quality data of the Chicago, Calumet, and Des Plaines River Systems from 1975 to 2018. Data were collected as part of the Metropolitan Water Reclamation District's Ambient Water Quality Monitoring program. A study was carried out to evaluate water quality trends from 1975 to 2012 and from 2013 to 2018 in the Chicago, Calumet, and Des Plaines River Systems in Cook County, Illinois, in order to investigate the impact of practices carried out by the Metropolitan Water Reclamation District of Greater Chicago. Data from 41 monitoring locations were compiled and analyzed for 11 water quality parameters. The seasonal Kendall test was performed on each variable at each location to analyze for long-term monotonic trends. Wilcoxon Rank-Sum test was used to test for significant differences in median water quality constituents between time periods to point to practices that changed water quality during the study period. For most sampling locations, long-term trend analyses showed significant downward trends for total organic carbon (TOC), total Kjeldahl nitrogen (TKN), ammonium nitrogen (NH4-N), total suspended solids (TSS), fecal coliform (FC), and sulfate and significant upward trends for dissolved oxygen (DO), chloride, and temperature. Results for total phosphorus were inconsistent across sampling locations. Improvements in TKN, NH4-N, TOC, TSS, FC, and DO concentrations over four decades demonstrated the beneficial outcome from the expansion of secondary treatment systems at water reclamation plants, implementation of the Tunnel and Reservoir Plan System, instream and side-stream elevated pool aeration stations, and effluent disinfection. The study is described in the article entitled "Long-Term Trends in Water Quality Show a Reduction in the Urban Stream Syndrome in the Chicago Metropolitan Region with Investment in Wastewater Infrastructure, Deep Tunnels, and Reservoirs". Supporting Information for this manuscript is attached.
DOI: 10.17188/1270595
title: Materials Data on K2Sr(PO3)4 by Materials Project

description: SrK2P4O12 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.37 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.71 Å) Sr–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sr2+, and one P5+ atom.
DOI: 10.17188/1270596
title: Materials Data on In7GeIrO8 by Materials Project

description: IrIn7GeO8 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four iridium atom molecules and one In7GeO8 framework. In the In7GeO8 framework, there are two inequivalent In+1.29+ sites. In the first In+1.29+ site, In+1.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.26 Å) and two longer (2.41 Å) In–O bond lengths. In the second In+1.29+ site, In+1.29+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All In–O bond lengths are 2.15 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent In+1.29+ and one Ge4+ atom. In the second O2- site, O2- is bonded to four In+1.29+ atoms to form corner-sharing OIn4 tetrahedra.
DOI: 10.17632/9bm8f2wzfm.1
title: Stochastic thermal properties of laminates

description: The dataset includes results of numerical experiments of effective thermal conductivities for laminates. Laminates were built of 2 up to 8 layers and saturation density of composite matrix with fibres was from the interval &lt;0.25, 0.55&gt;. It was assumed that fibres located in each layer are rectilinear and have circular cross section and that they can take random positions in their unit cells (repeatable volume elements - RVE). The calculations were carried out for conductivity coefficients 1 for fibre material and 20 [W/(m K)] for matrix. The naming convention of files is den0xx_nly which indicates the file with results of all experiments for the case of matrix saturation with fibres equal 0.xx and y number of layers. Each file consists of 10 thousands of effective thermal conductivity coefficients being results of tests carried out on laminate specimens having random arrangement of fibres in their layers.
DOI: 10.17188/1270597
title: Materials Data on KCN3O2 by Materials Project

description: KCN3O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to four N+0.33- and five O2- atoms. There are a spread of K–N bond distances ranging from 2.89–3.16 Å. There are a spread of K–O bond distances ranging from 2.98–3.22 Å. C4+ is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one N+0.33- and two O2- atoms. The N–N bond length is 1.35 Å. Both N–O bond lengths are 1.26 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one K1+, one C4+, and one N+0.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N+0.33- atom.
DOI: 10.17188/1270598
title: Materials Data on K2Cu(Si2O5)2 by Materials Project

description: K2Cu(Si2O5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.06 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.09 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.29 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.05 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms.
DOI: 10.17632/p5t399jycv.1
title: Body Site Distribution of Pediatric-Onset Morphea and Association with Extracutaneous Manifestations

description: Supplemental tables for manuscript published in the Journal of the American Academy of Dermatology.
DOI: 10.17188/1270599
title: Materials Data on YPd3 by Materials Project

description: YPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent Pd atoms to form a mixture of corner and face-sharing YPd12 cuboctahedra. All Y–Pd bond lengths are 2.93 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Y atoms.
DOI: 10.17632/pxbwm3fdjy.1
title: Media and data files

description: Videos corresponding to each cellular trajectory discussed in the paper "Associative conditioning is a robust systemic behaviour in some unicellular organisms: an interspecies comparison"
DOI: 10.17188/1270600
title: Materials Data on YMgGa by Materials Project

description: YMgGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted edge and corner-sharing MgGa4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.84 Å) Mg–Ga bond lengths. Y is bonded in a 5-coordinate geometry to five Ga atoms. All Y–Ga bond lengths are 3.11 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Y atoms.
DOI: 10.17188/1270601
title: Materials Data on SbSe6IF6 by Materials Project

description: (Se)4SbSe2IF6 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of eight selenium molecules and one SbSe2IF6 ribbon oriented in the (2, 0, 1) direction. In the SbSe2IF6 ribbon, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Sb–F bond length. Se+0.33+ is bonded in a single-bond geometry to one I1- atom. The Se–I bond length is 2.77 Å. I1- is bonded in a 6-coordinate geometry to two equivalent Se+0.33+ and four F1- atoms. There are two shorter (3.65 Å) and two longer (3.69 Å) I–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1270602
title: Materials Data on CrFe(BiO3)2 (SG:146) 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: 10.17188/1270604
title: Materials Data on Na2CrCuF7 (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