cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685860
title: Materials Data on TaBC 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: 10.17188/1685861
title: Materials Data on K2CoH12(C2O7)2 by Materials Project

description: K2CoH12(C2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.12 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.06–2.17 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two H1+ atoms.
DOI: 10.17188/1685862
title: Materials Data on TbTl(MoO4)2 by Materials Project

description: TbTl(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.57 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.78–2.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and one Mo6+ atom.
DOI: 10.17188/1685863
title: Materials Data on In3S by Materials Project

description: (In)3S is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of one hydrogen sulfide molecule and three indium molecules.
DOI: 10.17188/1685864
title: Materials Data on BiMoO5 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: 10.17188/1685865
title: Materials Data on Fe5Sb(PO4)6 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: 10.17188/1685866
title: Materials Data on ZnS 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: 10.17188/1685867
title: Materials Data on TbMoC2 by Materials Project

description: TbMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded to seven C4- atoms to form distorted TbC7 pentagonal bipyramids that share corners with four equivalent TbC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent TbC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent TbC7 pentagonal bipyramids. There are a spread of Tb–C bond distances ranging from 2.46–2.63 Å. Mo5+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent TbC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent TbC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.04–2.27 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Tb3+ and two equivalent Mo5+ atoms to form a mixture of face, edge, and corner-sharing CTb4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. In the second C4- site, C4- is bonded to three equivalent Tb3+ and three equivalent Mo5+ atoms to form a mixture of face, edge, and corner-sharing CTb3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 10–60°.
DOI: 10.17188/1685868
title: Materials Data on Li3CeGa8 by Materials Project

description: Li3CeGa8 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to twelve Ga atoms to form LiGa12 cuboctahedra that share edges with six equivalent LiGa12 cuboctahedra, edges with six equivalent CeGa12 cuboctahedra, a faceface with one CeGa12 cuboctahedra, and faces with seven LiGa12 cuboctahedra. There are a spread of Li–Ga bond distances ranging from 2.96–2.98 Å. In the second Li site, Li is bonded to twelve equivalent Ga atoms to form a mixture of edge and face-sharing LiGa12 cuboctahedra. All Li–Ga bond lengths are 3.06 Å. Ce is bonded to twelve equivalent Ga atoms to form CeGa12 cuboctahedra that share edges with twelve equivalent LiGa12 cuboctahedra, faces with two equivalent LiGa12 cuboctahedra, and faces with six equivalent CeGa12 cuboctahedra. There are four shorter (3.19 Å) and eight longer (3.20 Å) Ce–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Li, three equivalent Ce, and three equivalent Ga atoms. There are two shorter (2.50 Å) and one longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Li and three equivalent Ga atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Ga–Ga bond lengths.
DOI: 10.17188/1685869
title: Materials Data on CeSi2Ni9 by Materials Project

description: CeNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to eighteen Ni and four equivalent Si atoms. There are a spread of Ce–Ni bond distances ranging from 3.01–3.17 Å. All Ce–Si bond lengths are 3.36 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ce, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.60 Å. All Ni–Si bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to two equivalent Ce, eight Ni, and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing NiCe2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.58 Å. There are one shorter (2.32 Å) and one longer (2.36 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to two equivalent Ce and ten Ni atoms.
DOI: 10.17188/1685870
title: Materials Data on CaMnGeO4 by Materials Project

description: CaMnGeO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are three shorter (2.33 Å) and three longer (2.46 Å) Ca–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.22–2.29 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, two equivalent Mn2+, and one Ge4+ atom to form distorted corner-sharing OCaMn2Ge tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent Mn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+, one Mn2+, and one Ge4+ atom.
DOI: 10.17188/1685871
title: Materials Data on Li2Mn2NiO6 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: 10.17188/1685873
title: Materials Data on Li4Co3NiO8 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: 10.17188/1685874
title: Materials Data on CsIn(SO5)2 by Materials Project

description: CsIn(SO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.59 Å. In is bonded to six O atoms to form InO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.17–2.19 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one In atom. In the second O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Cs, one In, and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs, one In, and one S atom.
DOI: 10.17188/1685875
title: Materials Data on TlBi3 by Materials Project

description: TlBi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl is bonded to twelve equivalent Bi atoms to form TlBi12 cuboctahedra that share corners with twelve equivalent TlBi12 cuboctahedra, edges with twenty-four equivalent BiTl4Bi8 cuboctahedra, faces with six equivalent TlBi12 cuboctahedra, and faces with twelve equivalent BiTl4Bi8 cuboctahedra. All Tl–Bi bond lengths are 3.56 Å. Bi is bonded to four equivalent Tl and eight equivalent Bi atoms to form distorted BiTl4Bi8 cuboctahedra that share corners with twelve equivalent BiTl4Bi8 cuboctahedra, edges with eight equivalent TlBi12 cuboctahedra, edges with sixteen equivalent BiTl4Bi8 cuboctahedra, faces with four equivalent TlBi12 cuboctahedra, and faces with fourteen equivalent BiTl4Bi8 cuboctahedra. All Bi–Bi bond lengths are 3.56 Å.
DOI: 10.17188/1685876
title: Materials Data on MoO3 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: 10.17188/1685877
title: Materials Data on Co3CuH56(SO11)4 by Materials Project

description: (Co(H2O)6)3Cu(H2O)10(SO4)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three cobalt hexahydrate molecules, four sulfuric acid molecules, and one Cu(H2O)10 cluster. In the Cu(H2O)10 cluster, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.48 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Cu and two H atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to three H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to three H atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms.
DOI: 10.17188/1685878
title: Materials Data on Cr2H8N2O7 by Materials Project

description: (NH4)2Cr2O7 is beta Plutonium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and four Cr2O7 clusters. In each Cr2O7 cluster, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1685879
title: Materials Data on SnO2 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: 10.17188/1685880
title: Materials Data on La4BiPb2 by Materials Project

description: La4Pb2Bi crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to four equivalent Pb and two equivalent Bi atoms. There are a spread of La–Pb bond distances ranging from 3.29–3.56 Å. There are one shorter (3.32 Å) and one longer (3.56 Å) La–Bi bond lengths. Pb is bonded to eight equivalent La atoms to form distorted PbLa8 hexagonal bipyramids that share corners with four equivalent PbLa8 hexagonal bipyramids, corners with four equivalent BiLa8 hexagonal bipyramids, edges with four equivalent PbLa8 hexagonal bipyramids, faces with four equivalent PbLa8 hexagonal bipyramids, and faces with four equivalent BiLa8 hexagonal bipyramids. Bi is bonded to eight equivalent La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with eight equivalent PbLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, and faces with eight equivalent PbLa8 hexagonal bipyramids.
DOI: 10.17188/1685881
title: Materials Data on LiV2OF7 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: 10.17188/1685882
title: Materials Data on CaSnO6 by Materials Project

description: CaSnO6 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. All Ca–O bond lengths are 2.31 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 68°. All Sn–O bond lengths are 2.21 Å. O is bonded in a distorted trigonal planar geometry to one Ca, one Sn, and one O atom. The O–O bond length is 1.46 Å.
DOI: 10.17188/1685883
title: Materials Data on Li3V4CrO8 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.13674838
title: gencode.v19.annotation.gtf.total.genes.fpkm_tracking

description: Prostate cell line BPH1 with CRISPR KO of JUNB or FOS
DOI: 10.6084/m9.figshare.13674838.v1
title: gencode.v19.annotation.gtf.total.genes.fpkm_tracking

description: Prostate cell line BPH1 with CRISPR KO of JUNB or FOS
DOI: 10.17188/1685884
title: Materials Data on Li5(CoO3)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: 10.17188/1685885
title: Materials Data on Ca2I4O13 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: 10.17188/1685886
title: Materials Data on Li2Cr(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: 10.17188/1685887
title: Materials Data on US2(NO6)2 by Materials Project

description: (UNS2O12)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one UNS2O12 sheet oriented in the (-1, 0, 2) direction. In the UNS2O12 sheet, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.52 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (2.06 Å) N–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one N3+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom.