cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273657
title: Materials Data on Ba2V4Cd3O15 (SG:19) 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: 10.17188/1273658
title: Materials Data on FeB2C6(O3F4)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: 10.17188/1273659
title: Materials Data on Cr4Si2Cl2O7 (SG: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: 10.17188/1273660
title: Materials Data on K3Sc(MoO4)3 (SG:57) 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: 10.17188/1273661
title: Materials Data on TbMoClO4 (SG:12) 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: 10.17188/1273662
title: Materials Data on Mn3V6(FeO6)4 (SG: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: 10.17188/1273663
title: Materials Data on LiMo2AsO9 (SG:59) 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: 10.17188/1273664
title: Materials Data on BaMo2(PO4)4 (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: 10.17188/1273665
title: Materials Data on CuMoO4 (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: 10.17188/1273666
title: Materials Data on Er2WO6 (SG:61) 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: 10.17188/1273667
title: Materials Data on LuMoClO4 (SG: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: 10.17188/1273684
title: Materials Data on Na2YMoPO8 (SG:73) 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: 10.17188/1273685
title: Materials Data on AlSeBr3N by Materials Project

description: AlBr3NSe crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 1,3,2,4-diselenadiazetidine molecules and four aluminum bromide molecules.
DOI: 10.17188/1273686
title: Materials Data on KBa3Ca4V7Cu3O28 (SG:186) 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: 10.17188/1273687
title: Materials Data on SrLiFeF6 (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: 10.17188/1273688
title: Materials Data on Fe2(Se2O5)3 (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: 10.17188/1273689
title: Materials Data on Ba7Al4Ge9 by Materials Project

description: Ba7Al4Ge9 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and seven Ge atoms. Both Ba–Al bond lengths are 3.60 Å. There are a spread of Ba–Ge bond distances ranging from 3.34–3.97 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to three Al and eight Ge atoms. There are a spread of Ba–Al bond distances ranging from 3.57–3.83 Å. There are a spread of Ba–Ge bond distances ranging from 3.45–3.84 Å. In the third Ba site, Ba is bonded to four equivalent Al and eight Ge atoms to form a mixture of distorted edge and face-sharing BaAl4Ge8 cuboctahedra. There are two shorter (3.60 Å) and two longer (3.67 Å) Ba–Al bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.57–3.78 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six Ba and three Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.48–2.52 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to five Ba and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.50–2.62 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to seven Ba, one Al, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to six Ba, one Al, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ba, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the fourth Ge site, Ge is bonded in a distorted water-like geometry to six Ba and two Al atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Ba, two equivalent Al, and two equivalent Ge atoms.
DOI: 10.17188/1273690
title: Materials Data on LiMoAsO6 (SG:4) 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: 10.17188/1273691
title: Materials Data on NaV6O11 (SG:36) 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: 10.17188/1273692
title: Materials Data on Bi2MoO6 (SG:61) 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: 10.17188/1273693
title: Materials Data on Li2BiAu by Materials Project

description: Li2AuBi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Bi atoms to form distorted corner-sharing LiBi4 tetrahedra. All Li–Bi bond lengths are 2.95 Å. In the second Li site, Li is bonded to four equivalent Au atoms to form distorted corner-sharing LiAu4 tetrahedra. All Li–Au bond lengths are 2.95 Å. Au is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Bi atoms. All Au–Bi bond lengths are 2.95 Å. Bi is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Au atoms.
DOI: 10.17188/1273694
title: Materials Data on V4O7 (SG: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: 10.17188/1273695
title: Materials Data on MnP4O11 (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: 10.17188/1273696
title: Materials Data on Ti4As3 by Materials Project

description: Ti4As3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ti+2.25+ is bonded to six equivalent As3- atoms to form a mixture of distorted face, edge, and corner-sharing TiAs6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are three shorter (2.59 Å) and three longer (2.74 Å) Ti–As bond lengths. As3- is bonded to eight equivalent Ti+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing AsTi8 hexagonal bipyramids.
DOI: 10.17188/1273697
title: Materials Data on K2SrV3O9 (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.4479987
title: Modeled Atmospheric Optical and Thermodynamic Responses to an Exceptional Trans-Atlantic Dust Outbreak

description: Nine WRF-Chem 3.8.0 hindcasts, each utilizing a different dust emission configuration, from 1 March – 31 May 2015, coinciding with a Saharan air layer (SAL) dust outbreak during the 2015 Caribbean drought. WRF-Chem modeled aerosol optical depth (AOD) and Gálvez-Davison Index (GDI), a convective forecasting parameter, are provided in the files. These data correspond to the results published in "Modeled Atmospheric Optical and Thermodynamic Responses to an Exceptional Trans-Atlantic Dust Outbreak" by Paul Miller, Marcus Williams, and Thomas Mote, published the <em>Journal of Geophysical Research: Atmospheres</em>.
DOI: 10.17188/1273698
title: Materials Data on KNi(PO3)3 (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: 10.5281/zenodo.4479986
title: Modeled Atmospheric Optical and Thermodynamic Responses to an Exceptional Trans-Atlantic Dust Outbreak

description: Nine WRF-Chem 3.8.0 hindcasts, each utilizing a different dust emission configuration, from 1 March – 31 May 2015, coinciding with a Saharan air layer (SAL) dust outbreak during the 2015 Caribbean drought. WRF-Chem modeled aerosol optical depth (AOD) and Gálvez-Davison Index (GDI), a convective forecasting parameter, are provided in the files. These data correspond to the results published in "Modeled Atmospheric Optical and Thermodynamic Responses to an Exceptional Trans-Atlantic Dust Outbreak" by Paul Miller, Marcus Williams, and Thomas Mote, published the <em>Journal of Geophysical Research: Atmospheres</em>.
DOI: 10.17188/1273699
title: Materials Data on KV2CrO7 (SG:13) 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: 10.17188/1273700
title: Materials Data on Ba2Mn(AsO4)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: 10.6084/m9.figshare.13664603.v1
title: Data for X chromosome-dependent disruption of placental regulatory networks in hybrid dwarf hamsters

description: Spreadsheet with data for Brekke et al, "X chromosome-dependent disruption of placental regulatory networks in hybrid dwarf hamsters." Tabs include the RAD-based genetic map (Table S1 in the text) with placental phenotypes included; the imputed genotype for every individual for all map-placed genes; the cpm-normalized gene expression data used in analyses in the paper for both the parental species and reciprocal intercrosses (F1 data) and the backcross (BC); connectivity data from the top 500 genes in the BC down regulated module; and the intermediate analysis for calculating the expression interaction score (EI)
DOI: 10.17188/1273701
title: Materials Data on Mn3Nb2ZnO9 (SG:158) 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: 10.17188/1273702
title: Materials Data on W18O49 (SG:10) 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: 10.17188/1273703
title: Materials Data on Cr2PIO4 (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: 10.17188/1273704
title: Materials Data on Yb(SiOs)2 by Materials Project

description: Yb(OsSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb3+ is bonded to eight equivalent Os+1.50- atoms to form distorted edge-sharing YbOs8 hexagonal bipyramids. All Yb–Os bond lengths are 3.19 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Yb3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.40 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.52 Å.
DOI: 10.17188/1273705
title: Materials Data on Sr(CoP)2 by Materials Project

description: SrCo2P2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Sr–P bond lengths are 3.20 Å. Co2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.22 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Co2+ atoms.
DOI: 10.17188/1273706
title: Materials Data on KIn(WO4)2 (SG:165) 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: 10.17188/1273707
title: Materials Data on Mn2Fe3(SiO4)3 (SG:230) 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: 10.17188/1273708
title: Materials Data on BaCrO3 (SG:194) 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: 10.17188/1273709
title: Materials Data on Sr(BiPd)2 by Materials Project

description: SrPd2Bi2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to eight Pd and nine Bi atoms. There are a spread of Sr–Pd bond distances ranging from 3.29–3.90 Å. There are a spread of Sr–Bi bond distances ranging from 3.63–3.92 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Sr and five Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.74–2.86 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Sr, two equivalent Pd, and four equivalent Bi atoms. Both Pd–Pd bond lengths are 3.07 Å. There are a spread of Pd–Bi bond distances ranging from 2.77–2.84 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Sr and five Pd atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Pd atoms.
DOI: 10.17188/1273710
title: Materials Data on YbRu by Materials Project

description: YbRu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Yb–Ru bond lengths are 2.87 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1273711
title: Materials Data on CsBaCr3F12 (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: 10.17188/1273713
title: Materials Data on MnNi(BiO3)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: 10.17188/1273714
title: Materials Data on KLaSi(CN2)4 by Materials Project

description: KLaSi(CN2)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.94–3.14 Å. La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.54–2.76 Å. Si4+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) Si–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+, one La3+, one Si4+, and one C4+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one La3+, and one C4+ atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one La3+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to one La3+, one Si4+, and one C4+ atom.
DOI: 10.17188/1273715
title: Materials Data on Nd(SiIr)2 by Materials Project

description: NdIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.18 Å. Ir3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing IrSi4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd2+, four equivalent Ir3+, and one Si4- atom. The Si–Si bond length is 2.53 Å.
DOI: 10.17188/1273716
title: Materials Data on Na2V3O7 (SG:147) 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: 10.17188/1273717
title: Materials Data on BaZnFeF7 (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: 10.17188/1273718
title: Materials Data on Ca5W(N2O)2 (SG:11) 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