cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750672
title: Materials Data on Zr3Ta by Materials Project

description: Zr3Ta is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Ta atoms to form ZrZr8Ta4 cuboctahedra that share corners with four equivalent TaZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Ta4 cuboctahedra, edges with six equivalent TaZr12 cuboctahedra, edges with twelve equivalent ZrZr8Ta4 cuboctahedra, faces with four equivalent TaZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Ta4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.07–3.24 Å. There are two shorter (3.13 Å) and two longer (3.15 Å) Zr–Ta bond lengths. Ta is bonded to twelve equivalent Zr atoms to form TaZr12 cuboctahedra that share corners with six equivalent TaZr12 cuboctahedra, corners with twelve equivalent ZrZr8Ta4 cuboctahedra, edges with eighteen equivalent ZrZr8Ta4 cuboctahedra, faces with eight equivalent TaZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Ta4 cuboctahedra.
DOI: 10.17188/1750673
title: Materials Data on Li4Fe5Ni3O16 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: 10.17188/1750675
title: Materials Data on Li3Tb3(TeO6)2 by Materials Project

description: Li3Tb3Te2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Li–O bond lengths are 1.91 Å. Tb+3.67+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.49 Å) Tb–O bond lengths. Te5+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Tb+3.67+, and one Te5+ atom.
DOI: 10.17188/1750676
title: Materials Data on TaTi3 by Materials Project

description: Ti3Ta crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Ta atoms to form TiTa4Ti8 cuboctahedra that share corners with twelve equivalent TiTa4Ti8 cuboctahedra, edges with eight equivalent TaTi12 cuboctahedra, edges with sixteen TiTa4Ti8 cuboctahedra, faces with four equivalent TaTi12 cuboctahedra, and faces with fourteen TiTa4Ti8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.97 Å) Ti–Ti bond lengths. All Ti–Ta bond lengths are 2.97 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Ta atoms to form TiTa4Ti8 cuboctahedra that share corners with four equivalent TiTa4Ti8 cuboctahedra, corners with eight equivalent TaTi12 cuboctahedra, edges with twenty-four TiTa4Ti8 cuboctahedra, faces with six equivalent TaTi12 cuboctahedra, and faces with twelve TiTa4Ti8 cuboctahedra. All Ti–Ta bond lengths are 2.83 Å. Ta is bonded to twelve Ti atoms to form TaTi12 cuboctahedra that share corners with four equivalent TaTi12 cuboctahedra, corners with eight equivalent TiTa4Ti8 cuboctahedra, edges with eight equivalent TaTi12 cuboctahedra, edges with sixteen equivalent TiTa4Ti8 cuboctahedra, faces with four equivalent TaTi12 cuboctahedra, and faces with fourteen TiTa4Ti8 cuboctahedra.
DOI: 10.17188/1750677
title: Materials Data on CsGd(MoO4)2 by Materials Project

description: CsGd(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.44 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.75 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Gd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Gd3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Gd3+, and one Mo6+ atom.
DOI: 10.17188/1750678
title: Materials Data on Li2Mn7(P2O7)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: 10.17188/1750679
title: Materials Data on MgV(GeO3)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: 10.17188/1750680
title: Materials Data on Li2VP2O7 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: 10.17188/1750681
title: Materials Data on Tb(BIr)2 by Materials Project

description: Tb(IrB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Tb is bonded in a 2-coordinate geometry to eight equivalent Ir and ten equivalent B atoms. There are four shorter (3.06 Å) and four longer (3.22 Å) Tb–Ir bond lengths. There are a spread of Tb–B bond distances ranging from 2.99–3.35 Å. Ir is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent B atoms. There are two shorter (2.09 Å) and two longer (2.18 Å) Ir–B bond lengths. B is bonded in a 4-coordinate geometry to five equivalent Tb and four equivalent Ir atoms.
DOI: 10.17188/1750682
title: Materials Data on K2PdS2 by Materials Project

description: K2PdS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are four shorter (3.30 Å) and two longer (3.32 Å) K–S bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.40 Å. S2- is bonded in a 2-coordinate geometry to six equivalent K1+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1750683
title: Materials Data on Sr2RhO4 by Materials Project

description: Sr2RhO4 is (La,Ba)CuO4 structured and 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 a spread of Sr–O bond distances ranging from 2.44–2.80 Å. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.08 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Rh4+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Rh4+ atom to form distorted OSr5Rh octahedra that share corners with seventeen OSr4Rh2 octahedra, edges with eight equivalent OSr5Rh octahedra, and faces with four equivalent OSr4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.26188/13708759
title: SupplementaryTable15_S6_PCACovariateSignificanceLevels

description: P-values from ANOVA tests between human gene expression levels and each known covariate.
DOI: 10.26188/13708759.v1
title: SupplementaryTable15_S6_PCACovariateSignificanceLevels

description: P-values from ANOVA tests between human gene expression levels and each known covariate.
DOI: 10.17188/1750684
title: Materials Data on Fe3(O2F)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: 10.17188/1750685
title: Materials Data on LiCoBO3 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: 10.17188/1750686
title: Materials Data on MgMnInS4 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: 10.17188/1750687
title: Materials Data on NbVO4 by Materials Project

description: NbO2VO2 is Protactinium-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two niobium;dihydrate molecules and two vanadium;dihydrate molecules.
DOI: 10.17188/1750688
title: Materials Data on TaFeO4 by Materials Project

description: FeTaO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with eight FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight TaO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Fe3+ atoms.
DOI: 10.17188/1750689
title: Materials Data on AlAuO3 by Materials Project

description: AuAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au3+ is bonded to twelve equivalent O2- atoms to form AuO12 cuboctahedra that share corners with twelve equivalent AuO12 cuboctahedra, faces with six equivalent AuO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Au–O bond lengths are 2.66 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent AuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.88 Å. O2- is bonded in a linear geometry to four equivalent Au3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1750690
title: Materials Data on ErTmIn2 by Materials Project

description: TmErIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Tm–In bond lengths are 3.24 Å. Er is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Er–In bond lengths are 3.24 Å. In is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Er atoms.
DOI: 10.17188/1750691
title: Materials Data on AlAg7Se5 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: 10.17188/1750692
title: Materials Data on BaEu2Mn2O7 by Materials Project

description: BaEu2Mn2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.93 Å) Ba–O bond lengths. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.83 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (1.99 Å) and two longer (2.04 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to five equivalent Eu3+ and one Mn3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Mn3+ atoms.
DOI: 10.17188/1750693
title: Materials Data on NaAgI2O3 by Materials Project

description: NaIO3AgI crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgI sheets oriented in the (0, 0, 1) direction and two NaIO3 sheets oriented in the (0, 0, 1) direction. In each AgI sheet, Ag1+ is bonded in a 4-coordinate geometry to three equivalent I2+ atoms. There are a spread of Ag–I bond distances ranging from 2.75–2.81 Å. I2+ is bonded in a distorted trigonal planar geometry to three equivalent Ag1+ atoms. In each NaIO3 sheet, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one O2-, and two equivalent I2+ atoms. The O–O bond length is 1.37 Å. There are one shorter (2.52 Å) and one longer (2.74 Å) O–I bond lengths. In the second O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one I2+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one O2- atom. I2+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1750694
title: Materials Data on Y3(CuGe)4 by Materials Project

description: Y3(CuGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six Ge atoms to form distorted edge-sharing YGe6 octahedra. There are four shorter (2.95 Å) and two longer (3.02 Å) Y–Ge bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.01 Å) and two longer (3.08 Å) Y–Cu bond lengths. There are two shorter (3.02 Å) and four longer (3.06 Å) Y–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Y, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.50–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Y and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.
DOI: 10.17188/1750695
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1750696
title: Materials Data on Tb3Au by Materials Project

description: Tb3Au is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a distorted square co-planar geometry to four equivalent Au atoms. All Tb–Au bond lengths are 3.35 Å. Au is bonded to twelve equivalent Tb atoms to form a mixture of face and corner-sharing AuTb12 cuboctahedra.
DOI: 10.17188/1750697
title: Materials Data on Y2MnC4 by Materials Project

description: Y2MnC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Y–C bond distances ranging from 2.39–2.65 Å. Mn2+ is bonded to four equivalent C2- atoms to form distorted MnC4 trigonal pyramids that share corners with four equivalent CY5C octahedra and edges with two equivalent MnC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 41°. All Mn–C bond lengths are 1.96 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Y3+, two equivalent Mn2+, and one C2- atom. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded to five equivalent Y3+ and one C2- atom to form distorted CY5C octahedra that share corners with six equivalent CY5C octahedra, corners with two equivalent MnC4 trigonal pyramids, and edges with seven equivalent CY5C octahedra. The corner-sharing octahedra tilt angles range from 8–53°.
DOI: 10.17188/1750698
title: Materials Data on Na2CuPdF6 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: 10.17188/1750699
title: Materials Data on H12C2S(NO2)2 by Materials Project

description: CH3NH3CNH6SO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methylammonium molecules and eight CNH6SO4 clusters. In each CNH6SO4 cluster, C2+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.09 Å. N3- is bonded in a tetrahedral geometry to one C2+ and three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom.