cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759701
title: Materials Data on Rb2MoP2O9 by Materials Project

description: Rb2MoP2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.09 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.55 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.20 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 MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Mo6+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Mo6+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom.
DOI: 10.17188/1759702
title: Materials Data on Sr2YCu2(BiO4)2 by Materials Project

description: Bi2Sr2YCu2O8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are one shorter (2.69 Å) and eight longer (2.76 Å) Sr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Cu+1.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.90 Å) and one longer (2.54 Å) Cu–O bond lengths. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–O bond distances ranging from 2.12–2.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+1.50+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with ten OSrBi5 octahedra, edges with three equivalent OSr2Y2Cu2 octahedra, and faces with four equivalent OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded to one Sr2+ and five equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 2–44°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom.
DOI: 10.17188/1759703
title: Materials Data on Sr2YTaO6 by Materials Project

description: Sr2YTaO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.93 Å) Sr–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are two shorter (2.24 Å) and four longer (2.25 Å) Y–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Y3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Y3+, and one Ta5+ atom.
DOI: 10.17188/1759704
title: Materials Data on Nd4CdSi3O13 by Materials Project

description: Nd4CdSi3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.79 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.45 Å) Cd–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one Cd2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one Cd2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Si4+ atom.
DOI: 10.17188/1759705
title: Materials Data on V5(BO5)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.13623014
title: Diel niche variation in mammals associated with expanded trait space

description: <b>Supplementary Data 1:</b> Taxonomic composition of functional hotspots. The number of different mammalian (a) orders and (b) families, that were captured by the combined hotspots for each diel niche. For each temporal niche, we give the number of species in each order or family and the number and proportion of species in each order or family captured by the combined hotspots.<br><b>Supplementary Data 2:</b> Full dataset used in all analyses: For each trait the dataset contains three columns (1) data deletion approach with missing data entered as NA (trait_DD), (b) imputed data approach with missing data replaced with the mean value of the 25 imputed datasets (trait_IM), and (c) the data source (trait_source). We also give the first two synthetic diet traits.<br> <b>Supplementary Data 3:</b> 25 datasets containing imputed data.
DOI: 10.6084/m9.figshare.13623014.v1
title: Diel niche variation in mammals associated with expanded trait space

description: <b>Supplementary Data 1:</b> Taxonomic composition of functional hotspots. The number of different mammalian (a) orders and (b) families, that were captured by the combined hotspots for each diel niche. For each temporal niche, we give the number of species in each order or family and the number and proportion of species in each order or family captured by the combined hotspots.<br><b>Supplementary Data 2:</b> Full dataset used in all analyses: For each trait the dataset contains three columns (1) data deletion approach with missing data entered as NA (trait_DD), (b) imputed data approach with missing data replaced with the mean value of the 25 imputed datasets (trait_IM), and (c) the data source (trait_source). We also give the first two synthetic diet traits.<br> <b>Supplementary Data 3:</b> 25 datasets containing imputed data.
DOI: 10.17188/1759706
title: Materials Data on Sb2HF13 by Materials Project

description: Sb2F11HF2 is Tungsten Carbide structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one hydrogen fluoride hydrogen fluoride molecule and one Sb2F11 cluster. In the Sb2F11 cluster, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a linear geometry to two equivalent Sb atoms.
DOI: 10.17188/1759708
title: Materials Data on K3V(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: 10.17188/1759711
title: Materials Data on NpUP4H4(CO8)2 by Materials Project

description: NpUP4H4(CO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Np4+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Np–O bond distances ranging from 1.81–2.46 Å. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.37 Å. C is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 33°. 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 one C and three O2- atoms to form distorted PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Np4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Np4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom.
DOI: 10.17188/1759712
title: Materials Data on Li2MnVP2(O4F)2 by Materials Project

description: Li2VMnP2(O4F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 1-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.22–2.80 Å. The Li–F bond length is 2.03 Å. V4+ is bonded in a distorted hexagonal bipyramidal geometry to six O2- and two equivalent F1- atoms. There are a spread of V–O bond distances ranging from 2.38–2.57 Å. Both V–F bond lengths are 2.12 Å. Mn2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Mn–O bond lengths are 1.99 Å. Both Mn–F bond lengths are 1.98 Å. P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.20–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V4+, one P5+, and one F1- atom. The O–F bond length is 1.80 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, one V4+, and one P5+ atom. F1- is bonded in a 4-coordinate geometry to one Li1+, one V4+, one Mn2+, and one O2- atom.
DOI: 10.17188/1759714
title: Materials Data on TiCr7O12 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: 10.17188/1759715
title: Materials Data on Li3V3P8O29 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: 10.17188/1759717
title: Materials Data on MnB4H24(C2N)2 by Materials Project

description: MnB4H24(C2N)2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of eight MnB4H24(C2N)2 clusters. Mn2+ is bonded in a 8-coordinate geometry to eight H+0.83+ atoms. There are a spread of Mn–H bond distances ranging from 2.00–2.10 Å. There are two inequivalent B sites. In the first B site, B is bonded to one N3- and three H+0.83+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two equivalent CH3N tetrahedra. The B–N bond length is 1.58 Å. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the second B site, B is bonded to one N3- and three H+0.83+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two equivalent CH3N tetrahedra. The B–N bond length is 1.58 Å. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one N3- and three H+0.83+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two equivalent BH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded to one N3- and three H+0.83+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two equivalent BH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to two equivalent B and two equivalent C4- atoms. In the second N3- site, N3- is bonded in a tetrahedral geometry to two equivalent B and two equivalent C4- atoms. There are twelve inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.83+ site, H+0.83+ is bonded in an L-shaped geometry to one Mn2+ and one B atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B atom. In the fifth H+0.83+ site, H+0.83+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B atom. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.83+ site, H+0.83+ is bonded in an L-shaped geometry to one Mn2+ and one B atom. In the eighth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B atom. In the ninth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B atom. In the eleventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom.
DOI: 10.6084/m9.figshare.13721713
title: DE malignant EpCAM.pos.NCAM.pos_FETAL HPC_like

description: Differential expression between group 1 ( liver CSCs, fetal liver progenitor cell type and adult liver pluripotent cell type) and group 2 (fully differentiated cell types) from Segal et al and Ma et al
DOI: 10.6084/m9.figshare.13721713.v1
title: DE malignant EpCAM.pos.NCAM.pos_FETAL HPC_like

description: Differential expression between group 1 ( liver CSCs, fetal liver progenitor cell type and adult liver pluripotent cell type) and group 2 (fully differentiated cell types) from Segal et al and Ma et al
DOI: 10.17188/1759718
title: Materials Data on Fe2NiB by Materials Project

description: Fe2NiB is Cementite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe is bonded in a 2-coordinate geometry to three equivalent B atoms. There are a spread of Fe–B bond distances ranging from 2.08–2.26 Å. Ni is bonded in a 2-coordinate geometry to two equivalent B atoms. Both Ni–B bond lengths are 2.03 Å. B is bonded in a 8-coordinate geometry to six equivalent Fe and two equivalent Ni atoms.
DOI: 10.17188/1759719
title: Materials Data on Li3MnV(PO4)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: 10.17188/1759720
title: Materials Data on InO2 by Materials Project

description: InO2 is Marcasite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. In is bonded to six O atoms to form a mixture of edge and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are two shorter (2.19 Å) and four longer (2.21 Å) In–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent In atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent In atoms.
DOI: 10.17188/1759721
title: Materials Data on PrNiP by Materials Project

description: PrNiP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing PrNi6P6 cuboctahedra. All Pr–Ni bond lengths are 3.08 Å. All Pr–P bond lengths are 3.07 Å. In the second Pr site, Pr is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing PrNi6P6 cuboctahedra. All Pr–Ni bond lengths are 3.06 Å. All Pr–P bond lengths are 3.07 Å. Ni is bonded in a distorted trigonal planar geometry to six Pr and three equivalent P atoms. All Ni–P bond lengths are 2.30 Å. P is bonded in a 3-coordinate geometry to six Pr and three equivalent Ni atoms.
DOI: 10.17188/1759722
title: Materials Data on KSn2(PO4)3 by Materials Project

description: KSn2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six equivalent SnO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are six shorter (2.74 Å) and six longer (3.33 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.90 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three equivalent KO12 cuboctahedra and corners with six equivalent PO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.07 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra and a faceface with one KO12 cuboctahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 29–44°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn4+, and one P5+ atom.