cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1737961
title: Materials Data on RbSbMoO6 by Materials Project

description: RbMoSbO6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.48 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Mo–O bond distances ranging from 1.78–2.26 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There is two shorter (1.98 Å) and four longer (2.01 Å) Sb–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Mo6+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Sb5+ atom.
DOI: 10.17188/1737962
title: Materials Data on LaH2S2NO9 by Materials Project

description: (LaH2S2O9)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one LaH2S2O9 framework. In the LaH2S2O9 framework, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.68 Å. There are two 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S6+ atom.
DOI: 10.17188/1737963
title: Materials Data on RbSb3Se5 by Materials Project

description: RbSb3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–3.79 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Sb–Se bond distances ranging from 2.78–3.06 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Se bond distances ranging from 2.79–3.01 Å. In the third Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Sb–Se bond distances ranging from 2.76–3.05 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+ and four Sb3+ atoms to form distorted SeRbSb4 trigonal bipyramids that share a cornercorner with one SeSb5 square pyramid, corners with seven SeRb2Sb3 trigonal bipyramids, edges with two equivalent SeSb5 square pyramids, and edges with five SeRbSb4 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sb3+ atoms. In the third Se2- site, Se2- is bonded to five Sb3+ atoms to form SeSb5 square pyramids that share corners with five SeRbSb4 trigonal bipyramids, edges with two equivalent SeSb5 square pyramids, and edges with five SeRbSb4 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Sb3+ atoms to form distorted SeRb2Sb3 trigonal bipyramids that share corners with four equivalent SeSb5 square pyramids, corners with seven SeRbSb4 trigonal bipyramids, an edgeedge with one SeSb5 square pyramid, and edges with three SeRb2Sb3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Sb3+ atoms to form distorted SeRb2Sb3 trigonal bipyramids that share corners with six SeRb2Sb3 trigonal bipyramids, edges with two equivalent SeSb5 square pyramids, and edges with six SeRbSb4 trigonal bipyramids.
DOI: 10.17188/1737964
title: Materials Data on Pt(NCl)2 by Materials Project

description: Pt(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Pt(NCl)2 clusters. Pt2+ is bonded in a square co-planar geometry to two equivalent N and two equivalent Cl1- atoms. Both Pt–N bond lengths are 1.81 Å. Both Pt–Cl bond lengths are 2.35 Å. N is bonded in a single-bond geometry to one Pt2+ atom. Cl1- is bonded in a single-bond geometry to one Pt2+ atom.
DOI: 10.6084/m9.figshare.13670044
title: Telomere_Epigenetics_ZebraFinch.csv

description: Our data include longitudinal telomere length (from qPCR analyses) and DNA methylation level (from MS-AFLP) measures from wild zebra finch nestlings across their early life. Our data also include data for zebra finch tarsus length measures during early life, as well as the ambient temperatures experienced during early life.
DOI: 10.17188/1737965
title: Materials Data on CeIn2Rh by Materials Project

description: CeRhIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to three equivalent Rh and ten equivalent In atoms. There are one shorter (2.81 Å) and two longer (3.13 Å) Ce–Rh bond lengths. There are a spread of Ce–In bond distances ranging from 3.35–3.47 Å. Rh is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent In atoms. There are four shorter (2.84 Å) and two longer (2.85 Å) Rh–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Ce and three equivalent Rh atoms.
DOI: 10.6084/m9.figshare.13670044.v2
title: Telomere_Epigenetics_ZebraFinch.csv

description: Our data include longitudinal telomere length (from qPCR analyses) and DNA methylation level (from MS-AFLP) measures from wild zebra finch nestlings across their early life. Our data also include data for zebra finch tarsus length measures during early life, as well as the ambient temperatures experienced during early life.
DOI: 10.17188/1737967
title: Materials Data on SrCa7Mn8O23 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.13670044.v1
title: Telomere_Epigenetics_ZebraFinch.csv

description: Our data include longitudinal telomere length (from qPCR analyses) and DNA methylation level (from MS-AFLP) measures from wild zebra finch nestlings across their early life. Our data also include data for zebra finch tarsus length measures during early life, as well as the ambient temperatures experienced during early life.
DOI: 10.17188/1737968
title: Materials Data on ThBO3 by Materials Project

description: ThBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to twelve equivalent O atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Th–O bond lengths are 2.60 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.84 Å. O is bonded to four equivalent Th and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing OTh4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.6084/m9.figshare.13705009
title: Stacks_output_for_analyses

description: Stacks output for downstream analyses
DOI: 10.17188/1737969
title: Materials Data on Ba2La2Ti2Cu2O11 by Materials Project

description: La2Ba2Cu2Ti2O11 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent LaO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.13 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.53 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.80 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ti–O bond distances ranging from 1.86–2.03 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and one longer (2.34 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1737970
title: Materials Data on Nd(GeAu)2 by Materials Project

description: NdAu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Au and eight equivalent Ge atoms. All Nd–Au bond lengths are 3.47 Å. All Nd–Ge bond lengths are 3.37 Å. Au is bonded to four equivalent Nd and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing AuNd4Ge4 tetrahedra. All Au–Ge bond lengths are 2.64 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.48 Å.
DOI: 10.17188/1737971
title: Materials Data on Li5Cr2Co3O10 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: 10.17188/1737972
title: Materials Data on SmSb2Pd by Materials Project

description: SmPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.30 Å) and four longer (3.33 Å) Sm–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.72 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.19 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Pd2+ atoms.
DOI: 10.17188/1737973
title: Materials Data on Mg3WO6 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: 10.17188/1737974
title: Materials Data on LiFeP2HO8 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: 10.17188/1737975
title: Materials Data on Li6V3P8O29 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: 10.17188/1737976
title: Materials Data on CsSnCl3 by Materials Project

description: CsSnCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent SnCl6 octahedra. All Cs–Cl bond lengths are 3.98 Å. Sn2+ is bonded to six equivalent Cl1- atoms to form SnCl6 octahedra that share corners with six equivalent SnCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Cl bond lengths are 2.81 Å. Cl1- is bonded to four equivalent Cs1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1737979
title: Materials Data on ZrC8(NCl3)2 by Materials Project

description: ZrCl6CC4NC3N crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; two methane molecules; two C4N clusters; and two ZrCl6 clusters. In each C4N cluster, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.52 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.52 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.76 Å. N3- is bonded in a 4-coordinate geometry to four C1+ atoms. In each ZrCl6 cluster, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.47–2.52 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1737980
title: Materials Data on Mn(CuS)2 by Materials Project

description: Mn(CuS)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six S2- atoms. All Mn–Cu bond lengths are 2.49 Å. There are three shorter (2.60 Å) and three longer (2.82 Å) Mn–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four S2- atoms. There are two shorter (2.33 Å) and two longer (2.44 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms.
DOI: 10.17188/1737981
title: Materials Data on CsRb2TaF6 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: 10.17188/1737982
title: Materials Data on Pu2O3 by Materials Project

description: Pu2O3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.31 Å) and two longer (2.41 Å) Pu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra.
DOI: 10.17188/1737984
title: Materials Data on CoSeS by Materials Project

description: CoSeS is pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form corner-sharing CoSe3S3 octahedra. The corner-sharing octahedral tilt angles are 63°. All Co–Se bond lengths are 2.40 Å. All Co–S bond lengths are 2.31 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Co4+ and one S2- atom. The Se–S bond length is 2.39 Å. S2- is bonded in a 4-coordinate geometry to three equivalent Co4+ and one Se2- atom.
DOI: 10.17188/1737985
title: Materials Data on TaMoN3 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: 10.17188/1737986
title: Materials Data on MnFe2O3 by Materials Project

description: Mn(Fe)2O3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.14 Å) and four longer (2.28 Å) Mn–O bond lengths. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, edges with five equivalent MnO6 octahedra, and edges with seven equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mn2+ and four equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMn2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Mn2+ and four equivalent Fe2+ atoms to form a mixture of corner and edge-sharing OMn2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1737987
title: Materials Data on BaSrGa4 by Materials Project

description: BaSrGa4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Ga atoms to form BaGa12 cuboctahedra that share edges with twelve equivalent SrGa12 cuboctahedra, faces with two equivalent SrGa12 cuboctahedra, and faces with six equivalent BaGa12 cuboctahedra. All Ba–Ga bond lengths are 3.58 Å. Sr is bonded to twelve equivalent Ga atoms to form SrGa12 cuboctahedra that share edges with twelve equivalent BaGa12 cuboctahedra, faces with two equivalent BaGa12 cuboctahedra, and faces with six equivalent SrGa12 cuboctahedra. All Sr–Ga bond lengths are 3.52 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Ba, three equivalent Sr, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å.