cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285699
title: Materials Data on Cr(PO3)4 by Materials Project

description: Cr(PO3)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.99 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 two equivalent CrO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom.
DOI: 10.17188/1285702
title: Materials Data on Gd2Mo5O18 by Materials Project

description: Gd2Mo5O18 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.54 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.81 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Gd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Mo6+ atom.
DOI: 10.17188/1285703
title: Materials Data on CoPO4 by Materials Project

description: CoPO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.85–1.88 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.84–1.87 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 four CoO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co3+ and one P5+ atom.
DOI: 10.17188/1285709
title: Materials Data on K2U2MoO10 by Materials Project

description: K2(UO2)2(MoO4)O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.95 Å. In the second 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 2.75–3.19 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.42 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent MoO4 tetrahedra and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.84–2.62 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. 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 distorted single-bond geometry to one K1+, one U6+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom.
DOI: 10.17188/1285714
title: Materials Data on CoSiC4Cl3O4 (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: 10.17188/1285715
title: Materials Data on Eu2Mo5O18 by Materials Project

description: Eu2Mo5O18 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.56 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.89 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.81 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Eu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom.
DOI: 10.5439/1763390
title: Machine-learning data and model for autoconversion and accretion rates

description: This PI product includes two key components of a recently developed machine-learning model for predicting autoconversion and accretion rates. The training data set and the testing data set used to build our machine-learning model, containing sets of four input variables (cloud water content, cloud droplet number concentration, drizzle water content, and drizzle drop number concentration) and two output variables (autoconversion rate and accretion rate). The machine-learning model, containing information on the trained weights and biases, and the coefficients for scaling the inputs and outputs variables. The uncertainty in the new estimates of autoconversion and accretion rates is about 15% and 5%, respectively.
DOI: 10.17188/1285720
title: Materials Data on CuO (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: 10.17188/1285729
title: Materials Data on RbGdS2 by Materials Project

description: RbGdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent S2- atoms to form distorted RbS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Rb–S bond lengths are 3.36 Å. Gd3+ is bonded to six equivalent S2- atoms to form GdS6 octahedra that share corners with six equivalent RbS6 octahedra, edges with six equivalent RbS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Gd–S bond lengths are 2.81 Å. S2- is bonded to three equivalent Rb1+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing SRb3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1285730
title: Materials Data on YbMn2O5 by Materials Project

description: YbMn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.45 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There is four shorter (1.91 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.89 Å) and four longer (1.90 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Mn+3.50+ atoms.
DOI: 10.17188/1285731
title: Materials Data on U(MoO4)2 by Materials Project

description: UMo2O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.29–2.42 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.81 Å) Mo–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Mo6+ atom.
DOI: 10.17188/1285737
title: Materials Data on Tl2Mo7O22 by Materials Project

description: Mo7Tl2O22 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.49 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.52 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.30 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.41 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.44 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Tl1+ atom.
DOI: 10.17188/1285739
title: Materials Data on LiMo2(PO4)3 (SG:9) 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: 10.17188/1285740
title: Materials Data on GeW2C10(BrO5)2 by Materials Project

description: (W)2(CO)10GeBr2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dibromogermane molecules, forty formaldehyde molecules, and eight tungsten molecules.
DOI: 10.17188/1285741
title: Materials Data on ThV2O7 by Materials Project

description: ThV2O7 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.27–2.67 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.94 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Th4+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one V5+ atom.
DOI: 10.17188/1285742
title: Materials Data on Fe3C10SeO10 by Materials Project

description: Fe3C9SeO9CO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four Fe3C9SeO9 clusters. In each Fe3C9SeO9 cluster, there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to three C+1.60+ and one Se2- atom. There are a spread of Fe–C bond distances ranging from 1.78–1.80 Å. The Fe–Se bond length is 2.36 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three C+1.60+ and one Se2- atom. There are a spread of Fe–C bond distances ranging from 1.78–1.80 Å. The Fe–Se bond length is 2.37 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to three C+1.60+ and one Se2- atom. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Se bond length is 2.35 Å. There are nine inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.15 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Fe2+ and one O2- atom. The C–O bond length is 1.16 Å. Se2- is bonded in a 4-coordinate geometry to three Fe2+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.