cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715816
title: Materials Data on Mg3B2SO14 by Materials Project

description: Mg3B2SO14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent BO4 tetrahedra, and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mg–O bond distances ranging from 1.99–2.13 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one SO4 tetrahedra, corners with three equivalent BO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of B–O bond distances ranging from 1.42–1.45 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–51°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the fourth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the ninth O site, O is bonded in a linear geometry to one Mg and one S atom.
DOI: 10.17188/1715817
title: Materials Data on Co2SbTe 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: 10.17188/1715818
title: Materials Data on Rb2PS3 by Materials Project

description: Rb2PS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.72 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.89 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.62 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five Rb1+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to five Rb1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P4+ atom.
DOI: 10.17188/1715819
title: Materials Data on Lu2N3 by Materials Project

description: Lu2N3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing LuN6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Lu–N bond lengths are 2.29 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing LuN6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Lu–N bond distances ranging from 2.24–2.32 Å. N2- is bonded to four Lu3+ atoms to form a mixture of distorted edge and corner-sharing NLu4 tetrahedra.
DOI: 10.17188/1715820
title: Materials Data on ZrNF by Materials Project

description: ZrNF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded to four equivalent N3- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing ZrN4F3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.13–2.19 Å. There are a spread of Zr–F bond distances ranging from 2.24–2.45 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1715822
title: Materials Data on Ca2AlSbO5 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: 10.17188/1715824
title: Materials Data on SrCrO4 by Materials Project

description: SrCrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.65 Å. Cr6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.67–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cr6+, and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Cr6+, and one O2- atom.
DOI: 10.17188/1715825
title: Materials Data on Li(MoO2)3 by Materials Project

description: Li(MoO2)2MoO2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two molybdenum molecules; four water molecules; and one Li(MoO2)2 sheet oriented in the (0, 0, 1) direction. In the Li(MoO2)2 sheet, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.04 Å. Mo+3.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mo–O bond lengths are 1.81 Å. O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo+3.67+ atom.
DOI: 10.17188/1715826
title: Materials Data on Li4Fe2Ni5O12 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: 10.17188/1715827
title: Materials Data on BaNdMnCoO5 by Materials Project

description: NdBaMnCoO5 crystallizes in the tetragonal P4mm 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, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO5 square pyramids, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.21 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.52 Å) Nd–O bond lengths. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one CoO5 square pyramid, corners with four equivalent MnO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.01 Å) and four longer (2.03 Å) Mn–O bond lengths. Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one MnO5 square pyramid, corners with four equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.02 Å) and one longer (2.09 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Mn2+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OBa4MnCo octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1715828
title: Materials Data on Sr3Nd10Al12Si18(N2O)18 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: 10.17188/1715829
title: Materials Data on PbS2 by Materials Project

description: PbS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one PbS2 sheet oriented in the (0, 0, 1) direction. Pb4+ is bonded to six equivalent S2- atoms to form edge-sharing PbS6 octahedra. All Pb–S bond lengths are 2.72 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Pb4+ atoms.
DOI: 10.17188/1715830
title: Materials Data on Eu2(MoO4)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: 10.6084/m9.figshare.13661210
title: all_beta_center_p1e-06_20200506_500PCs.npz

description: Final model weights for matrix Decomposition of Genetic Associations (DeGAs) using summary statistics from genome-wide association studies in UK Biobank. See referenced paper and project GitHub for model description and example use cases.
DOI: 10.17188/1715831
title: Materials Data on K2Pt(N2O5)2 by Materials Project

description: K2Pt(N2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 1.79–3.21 Å. Pt6+ is bonded in a linear geometry to two equivalent N3+ atoms. Both Pt–N bond lengths are 1.48 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a 1-coordinate geometry to one Pt6+ and two O2- atoms. There is one shorter (1.87 Å) and one longer (1.97 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.40–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two N3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one N3+ and one O2- atom. The O–O bond length is 2.11 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one N3+, and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one O2- atom. The O–O bond length is 1.84 Å.
DOI: 10.17188/1715832
title: Materials Data on Sr2NdTa(CuO4)2 by Materials Project

description: Sr2NdTa(CuO4)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.81–3.06 Å. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.51 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.98 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TaO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.22 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.
DOI: 10.6084/m9.figshare.13661210.v1
title: all_beta_center_p1e-06_20200506_500PCs.npz

description: Final model weights for matrix Decomposition of Genetic Associations (DeGAs) using summary statistics from genome-wide association studies in UK Biobank. See referenced paper and project GitHub for model description and example use cases.
DOI: 10.17188/1715833
title: Materials Data on TbUTe6 by Materials Project

description: UTbTe6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two UTbTe6 sheets oriented in the (0, 1, 0) direction. U3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.19–3.24 Å. Tb3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Tb–Te bond distances ranging from 3.26–3.29 Å. There are five inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.10 Å. In the second Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.10 Å. In the third Te1- site, Te1- is bonded in a 5-coordinate geometry to one U3+ and four equivalent Tb3+ atoms. In the fourth Te1- site, Te1- is bonded in a 5-coordinate geometry to four equivalent U3+ and one Tb3+ atom. In the fifth Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and four equivalent Te1- atoms.
DOI: 10.17188/1715834
title: Materials Data on Li2VOF3 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: 10.17188/1715835
title: Materials Data on TiMnH12(OF)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: 10.17188/1715836
title: Materials Data on GdRhO3 by Materials Project

description: GdRhO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd3+ is bonded to twelve equivalent O2- atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent RhO6 octahedra. All Gd–O bond lengths are 2.80 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent RhO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Gd3+ and two equivalent Rh3+ atoms to form a mixture of distorted corner, edge, and face-sharing OGd4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1715837
title: Materials Data on Er2InHg by Materials Project

description: Er2HgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent In atoms. All Er–Hg bond lengths are 3.22 Å. All Er–In bond lengths are 3.22 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Er atoms. In is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1715838
title: Materials Data on Mg2Cd by Materials Project

description: Mg2Cd crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with six equivalent CdMg9Cd3 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with five equivalent CdMg9Cd3 cuboctahedra, edges with thirteen MgMg7Cd5 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.20 Å. There are a spread of Mg–Cd bond distances ranging from 3.12–3.16 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent CdMg9Cd3 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with nine MgMg7Cd5 cuboctahedra, edges with nine equivalent CdMg9Cd3 cuboctahedra, faces with six equivalent CdMg9Cd3 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.20 Å. There are two shorter (3.11 Å) and two longer (3.13 Å) Mg–Cd bond lengths. Cd is bonded to nine Mg and three equivalent Cd atoms to form distorted CdMg9Cd3 cuboctahedra that share corners with six equivalent CdMg9Cd3 cuboctahedra, corners with twelve MgMg7Cd5 cuboctahedra, edges with four equivalent CdMg9Cd3 cuboctahedra, edges with fourteen MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg9Cd3 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. There are one shorter (3.14 Å) and two longer (3.20 Å) Cd–Cd bond lengths.
DOI: 10.17188/1715839
title: Materials Data on Cd3Pd by Materials Project

description: PdCd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to twelve equivalent Cd atoms to form PdCd12 cuboctahedra that share corners with twelve equivalent PdCd12 cuboctahedra, edges with twenty-four equivalent CdCd8Pd4 cuboctahedra, faces with six equivalent PdCd12 cuboctahedra, and faces with twelve equivalent CdCd8Pd4 cuboctahedra. All Pd–Cd bond lengths are 3.01 Å. Cd is bonded to four equivalent Pd and eight equivalent Cd atoms to form distorted CdCd8Pd4 cuboctahedra that share corners with twelve equivalent CdCd8Pd4 cuboctahedra, edges with eight equivalent PdCd12 cuboctahedra, edges with sixteen equivalent CdCd8Pd4 cuboctahedra, faces with four equivalent PdCd12 cuboctahedra, and faces with fourteen equivalent CdCd8Pd4 cuboctahedra. All Cd–Cd bond lengths are 3.01 Å.
DOI: 10.17188/1715840
title: Materials Data on Sb2Se3 by Materials Project

description: Sb2Se3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Sb2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.58 Å) and two longer (2.72 Å) Sb–Se bond lengths. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.62–3.25 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Sb3+ atoms.
DOI: 10.17188/1715841
title: Materials Data on Ho2MgTl by Materials Project

description: MgHo2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. All Mg–Ho bond lengths are 3.26 Å. Ho is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Ho–Tl bond lengths are 3.26 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.