cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748162
title: Materials Data on KInBP2HO9 by Materials Project

description: KInBP2HO9 crystallizes in the triclinic P-1 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 2.90–3.23 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.20 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one In3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one B3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom.
DOI: 10.17188/1748163
title: Materials Data on VOF2 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: 10.17188/1748165
title: Materials Data on Li2TiCr3O8 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: 10.17188/1748167
title: Materials Data on PuUN2 by Materials Project

description: PuUN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent N3- atoms to form PuN6 octahedra that share corners with six equivalent UN6 octahedra, edges with six equivalent PuN6 octahedra, and edges with six equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Pu–N bond lengths are 2.49 Å. U3+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with six equivalent PuN6 octahedra, edges with six equivalent PuN6 octahedra, and edges with six equivalent UN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All U–N bond lengths are 2.39 Å. N3- is bonded to three equivalent Pu3+ and three equivalent U3+ atoms to form a mixture of corner and edge-sharing NPu3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1748168
title: Materials Data on Li3Mn2NiO6 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: 10.17188/1748170
title: Materials Data on P by Materials Project

description: P is Cubic alpha N2-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two p2 molecules. P is bonded in a single-bond geometry to one P atom. The P–P bond length is 1.90 Å.
DOI: 10.17188/1748171
title: Materials Data on Mg3Re by Materials Project

description: Mg3Re is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Re atoms to form distorted MgMg8Re4 cuboctahedra that share corners with four equivalent ReMg12 cuboctahedra, corners with fourteen equivalent MgMg8Re4 cuboctahedra, edges with six equivalent ReMg12 cuboctahedra, edges with twelve equivalent MgMg8Re4 cuboctahedra, faces with four equivalent ReMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Re4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.81–3.10 Å. There are two shorter (2.90 Å) and two longer (2.96 Å) Mg–Re bond lengths. Re is bonded to twelve equivalent Mg atoms to form ReMg12 cuboctahedra that share corners with six equivalent ReMg12 cuboctahedra, corners with twelve equivalent MgMg8Re4 cuboctahedra, edges with eighteen equivalent MgMg8Re4 cuboctahedra, faces with eight equivalent ReMg12 cuboctahedra, and faces with twelve equivalent MgMg8Re4 cuboctahedra.
DOI: 10.17188/1748172
title: Materials Data on Li7Cr5O12 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: 10.17188/1748173
title: Materials Data on Ge2RuC4(Cl3O2)2 by Materials Project

description: Ru(CO)4(GeCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trichlorogermane molecules and two Ru(CO)4 clusters. In each Ru(CO)4 cluster, Ru6+ is bonded in a square co-planar geometry to four equivalent C atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Ru–C bond length. C is bonded in a linear geometry to one Ru6+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. The O–C bond length is 1.15 Å.
DOI: 10.17188/1748174
title: Materials Data on Cs2KSiF7 by Materials Project

description: Cs2KSiF7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with four SiF6 octahedra and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. There are a spread of Cs–F bond distances ranging from 3.03–3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.16 Å. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.92–3.13 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 68°. There is two shorter (1.72 Å) and four longer (1.73 Å) Si–F bond length. In the second Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with four equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 67°. There is two shorter (1.72 Å) and four longer (1.73 Å) Si–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Cs1+ and two equivalent K1+ atoms to form corner-sharing FCs4K2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are two shorter (2.96 Å) and two longer (3.03 Å) F–Cs bond lengths. Both F–K bond lengths are 3.00 Å. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent K1+, and one Si4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one K1+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Si4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+, two equivalent K1+, and one Si4+ atom. In the sixth F1- site, F1- is bonded to four Cs1+ and two equivalent K1+ atoms to form corner-sharing FCs4K2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. In the seventh F1- site, F1- is bonded to four Cs1+ and two equivalent K1+ atoms to form corner-sharing FCs4K2 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. Both F–Cs bond lengths are 3.03 Å.
DOI: 10.17188/1748175
title: Materials Data on Gd2BiO2 by Materials Project

description: Gd2BiO2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent O atoms. All Gd–Bi bond lengths are 3.61 Å. All Gd–O bond lengths are 2.28 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. O is bonded to four equivalent Gd atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1748176
title: Materials Data on Li24Mn7Cr5O36 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: 10.17188/1748177
title: Materials Data on Na5VO5 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: 10.17188/1748178
title: Materials Data on UO3 by Materials Project

description: UO3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form distorted corner-sharing UO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–53°. There are two shorter (1.82 Å) and four longer (2.35 Å) U–O bond lengths. In the second U6+ site, U6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.91–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two U6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1748179
title: Materials Data on K3Ru by Materials Project

description: K3Ru is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ru atoms to form a mixture of distorted edge, corner, and face-sharing KK4Ru4 tetrahedra. All K–K bond lengths are 3.69 Å. All K–Ru bond lengths are 3.69 Å. In the second K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent K and six equivalent Ru atoms. All K–Ru bond lengths are 4.26 Å. Ru is bonded in a body-centered cubic geometry to fourteen K atoms.
DOI: 10.17188/1748180
title: Materials Data on Mn2GeO4 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: 10.17188/1748181
title: Materials Data on Li2CoSn(PO4)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: 10.17188/1748182
title: Materials Data on Mn13Cu11O32 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.4495919
title: The Multi-Radar Multi-Sensor (MRMS) and the Stage IV rainfall products, and the aggregate forecast statistics for the three real case studies

description: This is a data repository in support of the article "Impact of Assimilating High-Resolution Atmospheric Motion Vectors on Convective Scale Short-Term Forecasts. Part II: Assimilation Experiments of GOES-16 Satellite Derived Winds" submitted to AGU <em>J. of Advances in Modeling of Earth Systems. </em> The data set consists of The Multi-Radar Multi-Sensor (MRMS) and the Stage IV rainfall products used for validation in the three real case studies. The aggregate forecast statistics for composite reflectivity and APCP for the three real case studies are contained in the zipped files.
DOI: 10.17188/1748183
title: Materials Data on Ca3YN3 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.4495918
title: The Multi-Radar Multi-Sensor (MRMS) and the Stage IV rainfall products, and the aggregate forecast statistics for the three real case studies

description: This is a data repository in support of the article "Impact of Assimilating High-Resolution Atmospheric Motion Vectors on Convective Scale Short-Term Forecasts. Part II: Assimilation Experiments of GOES-16 Satellite Derived Winds" submitted to AGU <em>J. of Advances in Modeling of Earth Systems. </em> The data set consists of The Multi-Radar Multi-Sensor (MRMS) and the Stage IV rainfall products used for validation in the three real case studies. The aggregate forecast statistics for composite reflectivity and APCP for the three real case studies are contained in the zipped files.
DOI: 10.17188/1748184
title: Materials Data on Tm5BiPt2 by Materials Project

description: Tm5Pt2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pt and two equivalent Bi atoms to form distorted corner-sharing TmBi2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Tm–Pt bond lengths are 2.97 Å. Both Tm–Bi bond lengths are 3.47 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Bi atoms. There are one shorter (2.90 Å) and two longer (2.95 Å) Tm–Pt bond lengths. Both Tm–Bi bond lengths are 3.30 Å. Pt is bonded in a 8-coordinate geometry to eight Tm atoms. Bi is bonded in a 10-coordinate geometry to ten Tm atoms.
DOI: 10.17188/1748185
title: Materials Data on Ca8Mn8O21 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: 10.17188/1748186
title: Materials Data on Zr4Ni2O 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: 10.17188/1748187
title: Materials Data on Eu(BiPd)2 by Materials Project

description: Eu(PdBi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu is bonded in a 4-coordinate geometry to eight Pd and eight Bi atoms. There are four shorter (3.56 Å) and four longer (3.76 Å) Eu–Pd bond lengths. There are four shorter (3.69 Å) and four longer (3.73 Å) Eu–Bi bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Eu and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Eu and five Bi atoms. There are one shorter (2.71 Å) and four longer (2.81 Å) Pd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Pd atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to four equivalent Eu and five Pd atoms.
DOI: 10.17188/1748188
title: Materials Data on Ca3Cr2(Si2O7)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: 10.17188/1748190
title: Materials Data on CaAg2Pb by Materials Project

description: CaAg2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaAg2Pb ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Ag atoms. Both Ca–Ag bond lengths are 2.85 Å. Ag is bonded in a linear geometry to one Ca and one Pb atom. The Ag–Pb bond length is 2.85 Å. Pb is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1748191
title: Materials Data on KFe2(PO4)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: 10.17188/1748192
title: Materials Data on CdSi7N10 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: 10.17188/1748193
title: Materials Data on Ho2CoPtO6 by Materials Project

description: Ho2CoPtO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.80 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Pt–O bond distances ranging from 2.05–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+, one Co2+, and one Pt4+ atom to form distorted corner-sharing OHo2CoPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+, one Co2+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+, one Co2+, and one Pt4+ atom.
DOI: 10.17188/1748194
title: Materials Data on Mg16Al12Cl by Materials Project

description: Mg16Al12Cl crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.07 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, six equivalent Al, and one Cl atom. All Mg–Al bond lengths are 3.02 Å. The Mg–Cl bond length is 2.75 Å. Al is bonded in a 10-coordinate geometry to seven Mg and three equivalent Al atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Al–Al bond lengths. Cl is bonded in a tetrahedral geometry to four equivalent Mg atoms.
DOI: 10.17188/1748195
title: Materials Data on TaCr3(AgS4)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: 10.17188/1748196
title: Materials Data on Cs2PAuS4 by Materials Project

description: Cs2AuPS4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.93 Å. Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.32 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Cs1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Cs1+, one Au1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.
DOI: 10.17188/1748197
title: Materials Data on TiO by Materials Project

description: TiO crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 pentagonal pyramids. All Ti–O bond lengths are 2.11 Å. In the second Ti2+ site, Ti2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ti–O bond lengths are 1.98 Å. O2- is bonded to five Ti2+ atoms to form a mixture of distorted edge and corner-sharing OTi5 trigonal bipyramids.