cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722759
title: Materials Data on Li3Mn4(BO3)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: 10.6084/m9.figshare.13684975
title: Additional file 1 of Automated detection of colorectal tumors based on artificial intelligence

description: Additional file 1: Table S1. Descriptive statistics of study participants.
DOI: 10.6084/m9.figshare.13684976
title: Additional file 1 of Exacerbated age-related hearing loss in mice lacking the p43 mitochondrial T3 receptor

description: Additional file 1: Figure S1. TRα expression. Figure S2. Functional and morphological changes p43-/- mice. Figure S3. LC3B staining. Figure S4. Noise-induced threshold shift only partially recovers in P43−/− mice 15 days after exposure. Figure S5. P43 deletion leads to enhanced ARHL.
DOI: 10.17188/1722760
title: Materials Data on Li5V3P8O29 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.13684976.v1
title: Additional file 1 of Exacerbated age-related hearing loss in mice lacking the p43 mitochondrial T3 receptor

description: Additional file 1: Figure S1. TRα expression. Figure S2. Functional and morphological changes p43-/- mice. Figure S3. LC3B staining. Figure S4. Noise-induced threshold shift only partially recovers in P43−/− mice 15 days after exposure. Figure S5. P43 deletion leads to enhanced ARHL.
DOI: 10.6084/m9.figshare.13684979
title: Additional file 2 of Exacerbated age-related hearing loss in mice lacking the p43 mitochondrial T3 receptor

description: Additional file 2. Individual values for figures. Each sheet in the Excel-file is named by the figure.
DOI: 10.17188/1722761
title: Materials Data on NdC3O11 by Materials Project

description: (NdC3O8)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of six hydrogen peroxide molecules and two NdC3O8 clusters. In each NdC3O8 cluster, Nd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.17–2.71 Å. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. In the third C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Nd and one C atom. In the second O site, O is bonded in a single-bond geometry to one Nd atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a single-bond geometry to one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nd and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the eighth O site, O is bonded in a single-bond geometry to one Nd atom.
DOI: 10.6084/m9.figshare.13684979.v1
title: Additional file 2 of Exacerbated age-related hearing loss in mice lacking the p43 mitochondrial T3 receptor

description: Additional file 2. Individual values for figures. Each sheet in the Excel-file is named by the figure.
DOI: 10.17188/1722762
title: Materials Data on Ca6Te3N2 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: 10.17188/1722764
title: Materials Data on Sr2Co(ClO)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: 10.17188/1722765
title: Materials Data on Nd2Ga12Pd by Materials Project

description: Nd2PdGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.21–3.40 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. There are four shorter (2.56 Å) and four longer (2.57 Å) Pd–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are one shorter (2.46 Å) and four longer (2.65 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. All Ga–Ga bond lengths are 2.63 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Pd, and two equivalent Ga atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to one Nd and three Ga atoms. The Ga–Ga bond length is 2.58 Å.
DOI: 10.17188/1722766
title: Materials Data on Na5Pr4Si4O16F by Materials Project

description: Na5Pr4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.91 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.70 Å) and four longer (2.94 Å) Na–O bond lengths. Both Na–F bond lengths are 2.76 Å. Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.38–2.70 Å. The Pr–F bond length is 2.66 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Pr3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Pr3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Pr3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Pr3+, and one Si4+ atom. F1- is bonded to two equivalent Na1+ and four equivalent Pr3+ atoms to form distorted corner-sharing FNa2Pr4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1722767
title: Materials Data on LiNbTe2WO12 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: 10.17188/1722768
title: Materials Data on Ba2Cr7O14 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: 10.17188/1722769
title: Materials Data on Ru2Pb3N4 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: 10.17188/1722770
title: Materials Data on Li(FeO2)2 by Materials Project

description: Li(FeO2)2 is Spinel-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.95–1.97 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.77–1.96 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with six LiO4 tetrahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the eighth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 tetrahedra.
DOI: 10.6084/m9.figshare.13120872
title: Additional file 1 of Patient acceptability of targeted risk-based detection of non-communicable diseases in a dental and pharmacy setting

description: Additional file 1: Table 1. Sample of positive feedback and all neutral and negative feedback from participants in dental and pharmacy settings. Table 2. Summarising demographic data of participants recruited from dental and pharmacy settings.
DOI: 10.17188/1722772
title: Materials Data on Li5MnCr3O8 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.13120872.v1
title: Additional file 1 of Patient acceptability of targeted risk-based detection of non-communicable diseases in a dental and pharmacy setting

description: Additional file 1: Table 1. Sample of positive feedback and all neutral and negative feedback from participants in dental and pharmacy settings. Table 2. Summarising demographic data of participants recruited from dental and pharmacy settings.
DOI: 10.17188/1722773
title: Materials Data on EuZnPb by Materials Project

description: EuZnPb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Pb atoms. There are a spread of Eu–Zn bond distances ranging from 3.36–3.61 Å. There are a spread of Eu–Pb bond distances ranging from 3.38–3.66 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Eu, one Zn, and three equivalent Pb atoms. The Zn–Zn bond length is 2.59 Å. There are two shorter (2.91 Å) and one longer (3.12 Å) Zn–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Zn, and one Pb atom. The Pb–Pb bond length is 3.11 Å.
DOI: 10.17188/1722774
title: Materials Data on FeOF 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: 10.17188/1722775
title: Materials Data on MgAlWS4 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: 10.17188/1722776
title: Materials Data on FeH8S2NO10 by Materials Project

description: FeH4(SO5)2NH4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one ammonium molecule and one FeH4(SO5)2 sheet oriented in the (0, 0, 1) direction. In the FeH4(SO5)2 sheet, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the third 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 fourth 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 S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S2+ atom.
DOI: 10.17188/1722777
title: Materials Data on NaMo3Se4 by Materials Project

description: NaMo3Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.74–3.60 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.76 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.82 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.80 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and four Mo+2.33+ atoms.
DOI: 10.17188/1723072
title: Materials Data on Na3ScI6 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: 10.17188/1723073
title: Materials Data on Tm2Te3 by Materials Project

description: (TmTe)2Te crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one tellurium molecule and two thulium monotelluride molecules.
DOI: 10.17188/1723074
title: Materials Data on SrDyCoO4 by Materials Project

description: SrDyCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm 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 2.37–2.70 Å. Dy3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.75 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.89–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Dy3+, and two equivalent Co3+ atoms to form distorted OSr2Dy2Co2 octahedra that share corners with eight OSr3Dy2Co octahedra, edges with two equivalent OSr2Dy2Co2 octahedra, and faces with six OSr3Dy2Co octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three equivalent Dy3+, and one Co3+ atom. In the third O2- site, O2- is bonded to three equivalent Sr2+, two equivalent Dy3+, and one Co3+ atom to form distorted OSr3Dy2Co octahedra that share corners with sixteen OSr3Dy2Co octahedra, edges with two equivalent OSr3Dy2Co octahedra, and faces with four equivalent OSr2Dy2Co2 octahedra. The corner-sharing octahedra tilt angles range from 7–56°.
DOI: 10.17188/1723076
title: Materials Data on LuZn5 by Materials Project

description: LuZn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded in a 2-coordinate geometry to fourteen Zn atoms. There are a spread of Lu–Zn bond distances ranging from 2.99–3.26 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six equivalent Zn atoms. All Zn–Zn bond lengths are 2.58 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Lu and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.83 Å. In the third Zn site, Zn is bonded to four equivalent Lu and eight Zn atoms to form ZnLu4Zn8 cuboctahedra that share corners with fourteen ZnLu4Zn8 cuboctahedra, edges with four equivalent ZnLu3Zn9 cuboctahedra, and faces with fourteen ZnLu4Zn8 cuboctahedra. There are two shorter (2.46 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Lu and ten Zn atoms. There are two shorter (2.66 Å) and four longer (2.72 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Lu and nine Zn atoms to form distorted ZnLu3Zn9 cuboctahedra that share corners with thirteen ZnLu4Zn8 cuboctahedra, edges with six ZnLu3Zn9 cuboctahedra, and faces with eleven ZnLu4Zn8 cuboctahedra. There are one shorter (2.84 Å) and two longer (2.94 Å) Zn–Zn bond lengths.
DOI: 10.17188/1723077
title: Materials Data on Ca2As4(Xe3F14)3 by Materials Project

description: Ca2As4(Xe3F14)3 crystallizes in the tetragonal P4/ncc space group. The structure is two-dimensional and consists of two Ca2As4(Xe3F14)3 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.14 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.13 Å) Xe–F bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.74 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight F atoms. There are four shorter (2.34 Å) and four longer (2.42 Å) Ca–F bond lengths. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.81 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a distorted linear geometry to one Ca and one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the seventh F site, F is bonded in a linear geometry to one Xe and one Ca atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom. In the twelfth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ca atom.