cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1666706
title: Materials Data on Li4Cr3GaO8 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: 10.17188/1666707
title: Materials Data on KAl2NiP3O14 by Materials Project

description: KNiAl2P3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.88–3.20 Å. Ni is bonded to six O atoms to form distorted NiO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent AlO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.14 Å. Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.79–1.95 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent AlO5 trigonal bipyramids and an edgeedge with one NiO6 octahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ni, one Al, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Ni, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one Ni atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom.
DOI: 10.17188/1666708
title: Materials Data on Li3Mn2(SiO4)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: 10.17188/1666709
title: Materials Data on KMg3 by Materials Project

description: KMg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form distorted KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent MgK4Mg8 cuboctahedra, edges with eight equivalent KMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with six equivalent MgK4Mg8 cuboctahedra. There are eight shorter (3.40 Å) and four longer (3.75 Å) K–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent K and eight equivalent Mg atoms to form MgK4Mg8 cuboctahedra that share corners with four equivalent MgK4Mg8 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK4Mg8 cuboctahedra, faces with four equivalent MgK4Mg8 cuboctahedra, and faces with six equivalent KMg12 cuboctahedra. All Mg–Mg bond lengths are 3.40 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Mg atoms.
DOI: 10.17188/1666710
title: Materials Data on YTe2 by Materials Project

description: YTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Y–Te bond distances ranging from 3.20–3.29 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.15 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing TeY5 trigonal bipyramids.
DOI: 10.17188/1666711
title: Materials Data on VPHO5 by Materials Project

description: VOHPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing VH2O4 octahedra. Both V–H bond lengths are 1.85 Å. There is two shorter (1.67 Å) and two longer (2.07 Å) V–O bond length. In the second V4+ site, V4+ is bonded to eight O2- atoms to form corner-sharing VO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–O bond distances ranging from 2.19–2.44 Å. P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.23–2.34 Å. H1+ is bonded in a single-bond geometry to one V4+ and one O2- atom. The H–O bond length is 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V4+, one H1+, and one O2- atom. The O–O bond length is 1.68 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1666712
title: Materials Data on Li7Co(OF)3 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: 10.17188/1666715
title: Materials Data on Li7FeNi3(PO4)6 by Materials Project

description: Li7FeNi3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.05 Å) Fe–O bond lengths. There are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.14 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.06 Å) Ni–O bond lengths. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.05 Å) Ni–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ni+2.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Ni+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one P5+ atom.
DOI: 10.6084/m9.figshare.13670815
title: Table S2

description: Table S2 for paper: Genomic analyses and biological validation of candidate genes for rectal temperature as an indicator of heat stress in Holstein cattle
DOI: 10.6084/m9.figshare.13670815.v1
title: Table S2

description: Table S2 for paper: Genomic analyses and biological validation of candidate genes for rectal temperature as an indicator of heat stress in Holstein cattle
DOI: 10.17188/1666717
title: Materials Data on BAsH13C3N by Materials Project

description: BC3AsNH13 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BC3AsNH13 clusters. B3+ is bonded in a distorted trigonal non-coplanar geometry to one As3-, one N3-, and two equivalent H1+ atoms. The B–As bond length is 2.09 Å. The B–N bond length is 1.62 Å. Both B–H bond lengths are 1.22 Å. There are two inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C+3.33- site, C+3.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. As3- is bonded in a trigonal non-coplanar geometry to one B3+ and two equivalent H1+ atoms. Both As–H bond lengths are 1.54 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three C+3.33- atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom.
DOI: 10.17188/1666718
title: Materials Data on Nd(CoP3)4 by Materials Project

description: Nd(CoP3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent P1- atoms to form NdP12 cuboctahedra that share faces with eight equivalent CoP6 octahedra. All Nd–P bond lengths are 2.99 Å. Co+2.25+ is bonded to six equivalent P1- atoms to form CoP6 octahedra that share corners with six equivalent CoP6 octahedra and faces with two equivalent NdP12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Co–P bond lengths are 2.26 Å. P1- is bonded in a 2-coordinate geometry to one Nd3+, two equivalent Co+2.25+, and two equivalent P1- atoms. Both P–P bond lengths are 2.30 Å.
DOI: 10.17188/1666720
title: Materials Data on Dy2Fe17C3 by Materials Project

description: Dy2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.25 Å) Dy–Fe bond lengths. All Dy–C bond lengths are 2.51 Å. In the second Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.25 Å) Dy–Fe bond lengths. All Dy–C bond lengths are 2.51 Å. In the third Dy site, Dy is bonded in a trigonal planar geometry to three equivalent C atoms. All Dy–C bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, faces with six equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. C is bonded to two Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1666722
title: Materials Data on Cs2RbAsF6 by Materials Project

description: Cs2RbAsF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent AsF6 octahedra. All Cs–F bond lengths are 3.41 Å. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.71 Å. As3+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.08 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one As3+ atom.
DOI: 10.17188/1666723
title: Materials Data on BaLaB12 by Materials Project

description: BaLaB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.10 Å) and sixteen longer (3.12 Å) Ba–B bond lengths. La is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.07 Å) and eight longer (3.09 Å) La–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Ba, two equivalent La, and five B atoms. There are a spread of B–B bond distances ranging from 1.70–1.78 Å. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent La and five B atoms. The B–B bond length is 1.67 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.75 Å.
DOI: 10.17188/1666724
title: Materials Data on Ce5(FeB3)2 by Materials Project

description: Ce5(FeB3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a linear geometry to two equivalent Fe atoms. Both Ce–Fe bond lengths are 2.79 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent B atoms. All Ce–B bond lengths are 2.72 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent B atoms. All Ce–B bond lengths are 2.70 Å. Fe is bonded in a 7-coordinate geometry to one Ce and six equivalent B atoms. All Fe–B bond lengths are 2.14 Å. B is bonded in a 9-coordinate geometry to four Ce, two equivalent Fe, and three equivalent B atoms. There is two shorter (1.76 Å) and one longer (1.79 Å) B–B bond length.
DOI: 10.17188/1666725
title: Materials Data on Fe by Materials Project

description: Fe is Hg_xSn structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Fe is bonded to eight equivalent Fe atoms to form a mixture of edge and corner-sharing FeFe8 hexagonal bipyramids. There are two shorter (2.39 Å) and six longer (2.49 Å) Fe–Fe bond lengths.
DOI: 10.17188/1666726
title: Materials Data on LiNd(WO4)2 by Materials Project

description: LiNd(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.40 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.64 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.16 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two W6+ atoms.
DOI: 10.17188/1666727
title: Materials Data on YSbTe3 by Materials Project

description: YSbTe3 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three YSbTe3 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent YTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.01 Å) and three longer (3.18 Å) Y–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent YTe6 octahedra, edges with three equivalent YTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.00 Å) and three longer (3.29 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. In the third Te2- site, Te2- is bonded to three equivalent Y3+ and three equivalent Sb3+ atoms to form distorted edge-sharing TeY3Sb3 octahedra.
DOI: 10.17188/1666728
title: Materials Data on Pr2Mn2Se2O3 by Materials Project

description: Pr2Mn2Se2O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Pr–Se bond lengths are 3.39 Å. All Pr–O bond lengths are 2.39 Å. Mn2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Mn–Se bond lengths are 2.85 Å. Both Mn–O bond lengths are 2.09 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Pr3+ and four equivalent Mn2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Mn2+ atoms.
DOI: 10.17188/1666729
title: Materials Data on Tm2(WO4)3 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: 10.17188/1666730
title: Materials Data on Li10V3Cr5O16 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: 10.17188/1666731
title: Materials Data on Eu2ZnSn by Materials Project

description: Eu2ZnSn 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 four equivalent Zn and four equivalent Sn atoms. All Eu–Zn bond lengths are 3.40 Å. All Eu–Sn bond lengths are 3.40 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.