cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682968
title: Materials Data on K2Mg2Br3(ClO4)3 by Materials Project

description: K2Mg2Br3(O4Cl)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted square co-planar geometry to two equivalent Br and two equivalent Cl atoms. There are one shorter (3.33 Å) and one longer (3.46 Å) K–Br bond lengths. Both K–Cl bond lengths are 3.25 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O, two equivalent Br, and four Cl atoms. Both K–O bond lengths are 2.66 Å. Both K–Br bond lengths are 3.27 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.59 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.13 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.30 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted water-like geometry to one Mg and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one Br atom. The O–Br bond length is 1.80 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two Cl atoms. There is one shorter (1.68 Å) and one longer (2.01 Å) O–Cl bond length. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Br atom. The O–Br bond length is 1.86 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent O atoms. In the second Br site, Br is bonded in a 1-coordinate geometry to one K and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two K and one O atom. In the second Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent O atoms.
DOI: 10.17188/1682969
title: Materials Data on TaNbW by Materials Project

description: TaNbW crystallizes in the orthorhombic Fmm2 space group. The structure is one-dimensional and consists of four TaNbW ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a 2-coordinate geometry to two equivalent W atoms. Both Ta–W bond lengths are 2.77 Å. Nb is bonded in a 10-coordinate geometry to two equivalent W atoms. Both Nb–W bond lengths are 2.80 Å. W is bonded in a 4-coordinate geometry to two equivalent Ta and two equivalent Nb atoms.
DOI: 10.17188/1682970
title: Materials Data on Ni3Mo2P by Materials Project

description: Mo2Ni3P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded in a 9-coordinate geometry to four equivalent Mo, nine equivalent Ni, and three equivalent P atoms. There are one shorter (2.75 Å) and three longer (2.90 Å) Mo–Mo bond lengths. There are three shorter (2.69 Å) and six longer (2.75 Å) Mo–Ni bond lengths. All Mo–P bond lengths are 2.79 Å. Ni is bonded to six equivalent Mo, four equivalent Ni, and two equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing NiNi4Mo6P2 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.39 Å) Ni–Ni bond lengths. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 12-coordinate geometry to six equivalent Mo and six equivalent Ni atoms.
DOI: 10.17188/1682972
title: Materials Data on PbClF by Materials Project

description: PbFCl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted linear geometry to four Cl1- and two equivalent F1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.96–3.01 Å. There are one shorter (2.34 Å) and one longer (2.41 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted linear geometry to four Cl1- and two equivalent F1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.95–3.01 Å. There are one shorter (2.34 Å) and one longer (2.41 Å) Pb–F bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to four Pb2+ and four F1- atoms. There are a spread of Cl–F bond distances ranging from 3.34–3.47 Å. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to four Pb2+ and four F1- atoms. There are a spread of Cl–F bond distances ranging from 3.35–3.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Pb2+ and four Cl1- atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Pb2+ and four Cl1- atoms.
DOI: 10.17188/1682973
title: Materials Data on LaEuCd2 by Materials Project

description: EuLaCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Eu–Cd bond lengths are 3.44 Å. La is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All La–Cd bond lengths are 3.44 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent La atoms.
DOI: 10.17188/1682974
title: Materials Data on LiFePO4 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: 10.17188/1682975
title: Materials Data on Fe3Ni by Materials Project

description: Fe3Ni crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to six Fe and two equivalent Ni atoms. There are four shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. Both Fe–Ni bond lengths are 2.46 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. All Fe–Fe bond lengths are 2.46 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Fe and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.46 Å.
DOI: 10.17188/1682976
title: Materials Data on TbSe3 by Materials Project

description: TbSe2Se crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two selenium molecules and one TbSe2 sheet oriented in the (0, 0, 1) direction. In the TbSe2 sheet, Tb4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se+1.33- atoms. All Tb–Se bond lengths are 2.72 Å. Se+1.33- is bonded in a linear geometry to two equivalent Tb4+ atoms.
DOI: 10.17188/1682979
title: Materials Data on YbInNi4 by Materials Project

description: YbInNi4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent In atoms. All Yb–Ni bond lengths are 2.89 Å. All Yb–In bond lengths are 3.02 Å. Ni is bonded to three equivalent Yb, six equivalent Ni, and three equivalent In atoms to form a mixture of face, edge, and corner-sharing NiYb3In3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.47 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.89 Å. In is bonded in a 4-coordinate geometry to four equivalent Yb and twelve equivalent Ni atoms.
DOI: 10.17188/1682980
title: Materials Data on Li2Mn(PO3)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: 10.17188/1682981
title: Materials Data on Cs2HgIrF6 by Materials Project

description: Cs2IrHgF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent IrF6 octahedra, and faces with four equivalent HgF6 octahedra. All Cs–F bond lengths are 3.43 Å. Ir3+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–F bond lengths are 1.97 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent IrF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.85 Å. F1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Ir3+, and one Hg1+ atom.
DOI: 10.17188/1682983
title: Materials Data on LuRu3 by Materials Project

description: LuRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ru atoms to form a mixture of face, edge, and corner-sharing LuRu12 cuboctahedra. There are four shorter (2.80 Å) and eight longer (2.84 Å) Lu–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Lu atoms to form a mixture of distorted edge and corner-sharing RuLu4 cuboctahedra. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Lu atoms.
DOI: 10.17188/1682984
title: Materials Data on Li2V(OF)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: 10.17188/1682985
title: Materials Data on U(GeRh)2 by Materials Project

description: URh2Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight Rh and eight Ge atoms. There are four shorter (3.19 Å) and four longer (3.35 Å) U–Rh bond lengths. There are four shorter (3.23 Å) and four longer (3.25 Å) U–Ge bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent U and four equivalent Ge atoms to form distorted RhU4Ge4 tetrahedra that share corners with twelve equivalent GeU4Rh4 tetrahedra, edges with two equivalent GeU4Rh4 tetrahedra, edges with four equivalent RhU4Ge4 tetrahedra, and faces with four equivalent RhU4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent U and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.49 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent U and four equivalent Rh atoms to form distorted GeU4Rh4 tetrahedra that share corners with twelve equivalent RhU4Ge4 tetrahedra, edges with two equivalent RhU4Ge4 tetrahedra, edges with four equivalent GeU4Rh4 tetrahedra, and faces with four equivalent GeU4Rh4 tetrahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U and five Rh atoms.
DOI: 10.17188/1682988
title: Materials Data on ErCuPb by Materials Project

description: ErCuPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to six equivalent Cu and six equivalent Pb atoms to form a mixture of edge and face-sharing ErCu6Pb6 cuboctahedra. All Er–Cu bond lengths are 3.22 Å. All Er–Pb bond lengths are 3.22 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Pb atoms. All Cu–Pb bond lengths are 2.67 Å. Pb is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Cu atoms.
DOI: 10.17188/1682989
title: Materials Data on Tm3Os by Materials Project

description: Tm3Os is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.73 Å) and one longer (2.79 Å) Tm–Os bond lengths. In the second Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Os atoms. There are a spread of Tm–Os bond distances ranging from 2.84–3.10 Å. Os is bonded in a 8-coordinate geometry to eight Tm atoms.
DOI: 10.17188/1682990
title: Materials Data on Li4Ti3Nb2V3O16 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: 10.17188/1682991
title: Materials Data on MgV(SiO3)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: 10.17188/1682992
title: Materials Data on LiCd2In by Materials Project

description: LiCd2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCd2In ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Cd atoms. Both Li–Cd bond lengths are 2.79 Å. Cd is bonded in a linear geometry to one Li and one In atom. The Cd–In bond length is 3.08 Å. In is bonded in a linear geometry to two equivalent Cd atoms.
DOI: 10.17188/1682993
title: Materials Data on ThSiPt by Materials Project

description: ThPtSi crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Th is bonded to six equivalent Pt and six equivalent Si atoms to form a mixture of distorted edge and face-sharing ThSi6Pt6 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.43 Å) Th–Pt bond lengths. There are four shorter (3.17 Å) and two longer (3.28 Å) Th–Si bond lengths. Pt is bonded in a 1-coordinate geometry to six equivalent Th, two equivalent Pt, and one Si atom. Both Pt–Pt bond lengths are 2.73 Å. The Pt–Si bond length is 2.38 Å. Si is bonded in a 1-coordinate geometry to six equivalent Th, one Pt, and two equivalent Si atoms. Both Si–Si bond lengths are 2.32 Å.
DOI: 10.17188/1682994
title: Materials Data on Ge3O by Materials Project

description: (Ge)2GeO crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ge sheets oriented in the (0, 0, 1) direction and two GeO sheets oriented in the (0, 0, 1) direction. In each Ge sheet, Ge is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Ge–Ge bond lengths are 2.60 Å. In each GeO sheet, Ge is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Ge–O bond lengths are 2.60 Å. O is bonded in a square co-planar geometry to four equivalent Ge atoms.
DOI: 10.17188/1682995
title: Materials Data on NdI3O10 by Materials Project

description: NdO10I3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.60 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Nd and one I atom. The O–I bond length is 1.86 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.39 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 4-coordinate geometry to four O atoms.
DOI: 10.17188/1682997
title: Materials Data on LaMgO3 by Materials Project

description: MgLaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 1.97 Å. La is bonded to twelve equivalent O atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All La–O bond lengths are 2.79 Å. O is bonded in a distorted linear geometry to two equivalent Mg and four equivalent La atoms.
DOI: 10.17188/1682998
title: Materials Data on Co(CO3)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: 10.17188/1682999
title: Materials Data on H48PtW6C8(NO)24 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: 10.17188/1683000
title: Materials Data on Na6Ca3MnC6(O9F)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: 10.17188/1683001
title: Materials Data on PrVO3 by Materials Project

description: PrVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.77 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are four shorter (2.04 Å) and two longer (2.08 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent V3+ atoms to form distorted corner-sharing OPr2V2 tetrahedra.
DOI: 10.17188/1683002
title: Materials Data on Sr3Pb by Materials Project

description: Sr3Pb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a distorted square co-planar geometry to four equivalent Pb atoms. All Sr–Pb bond lengths are 3.83 Å. Pb is bonded to twelve equivalent Sr atoms to form a mixture of face and corner-sharing PbSr12 cuboctahedra.
DOI: 10.17188/1683003
title: Materials Data on Pr4V5(Si2O11)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: 10.6084/m9.figshare.13673587
title: Giardia intestinalis’ reduced ARF regulatory system pre-dates the transition to parasitism in the lineage Fornicata - Supplementary Alignments

description: Supplementary alignments for the phylogenetic analyses.
DOI: 10.17188/1683004
title: Materials Data on VIO7 by Materials Project

description: IVO7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one IVO7 sheet oriented in the (0, 0, 1) direction. V is bonded in a 4-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.80 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent V atoms. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one V and two equivalent I atoms. There are one shorter (1.88 Å) and one longer (2.37 Å) O–I bond lengths. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one V and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one V and one I atom. The O–I bond length is 1.96 Å. I is bonded in a 4-coordinate geometry to four O atoms.
DOI: 10.6084/m9.figshare.13673587.v1
title: Giardia intestinalis’ reduced ARF regulatory system pre-dates the transition to parasitism in the lineage Fornicata International Journal for Parasitology - Supplementary Alignments

description: Supplementary alignments for the phylogenetic analyses.