cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709513
title: Materials Data on SrCa7Mn8O20 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: 10.17188/1709514
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: 10.17188/1709516
title: Materials Data on Co4B by Materials Project

description: Co4B crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to one B atom. The Co–B bond length is 2.04 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to one B atom. The Co–B bond length is 2.04 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to three B atoms. There are two shorter (2.03 Å) and one longer (2.28 Å) Co–B bond lengths. In the fourth Co site, Co is bonded in a distorted L-shaped geometry to two B atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Co–B bond lengths. In the fifth Co site, Co is bonded in a distorted single-bond geometry to one B atom. The Co–B bond length is 2.05 Å. In the sixth Co site, Co is bonded in a distorted single-bond geometry to one B atom. The Co–B bond length is 2.05 Å. In the seventh Co site, Co is bonded in a distorted bent 150 degrees geometry to two B atoms. There are one shorter (1.99 Å) and one longer (2.01 Å) Co–B bond lengths. In the eighth Co site, Co is bonded in a distorted bent 150 degrees geometry to two B atoms. Both Co–B bond lengths are 2.00 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to eight Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Co atoms. In the third B site, B is bonded in a 6-coordinate geometry to six Co atoms.
DOI: 10.17188/1709518
title: Materials Data on PrBeO3 by Materials Project

description: BePrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.84 Å. Pr4+ is bonded to twelve equivalent O2- atoms to form PrO12 cuboctahedra that share corners with twelve equivalent PrO12 cuboctahedra, faces with six equivalent PrO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Pr–O bond lengths are 2.60 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Pr4+ atoms.
DOI: 10.17188/1709519
title: Materials Data on Na2AgF4 by Materials Project

description: Na2AgF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with three equivalent AgF6 octahedra, corners with four equivalent NaF6 octahedra, edges with three equivalent AgF6 octahedra, and edges with four equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 10–72°. There are a spread of Na–F bond distances ranging from 2.28–2.46 Å. Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six equivalent NaF6 octahedra, edges with two equivalent AgF6 octahedra, and edges with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 10–63°. There are a spread of Ag–F bond distances ranging from 2.13–2.82 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Na1+ and one Ag2+ atom to form FNa3Ag tetrahedra that share corners with seven equivalent FNa3Ag2 square pyramids, corners with seven equivalent FNa3Ag tetrahedra, and edges with three equivalent FNa3Ag2 square pyramids. In the second F1- site, F1- is bonded to three equivalent Na1+ and two equivalent Ag2+ atoms to form distorted FNa3Ag2 square pyramids that share corners with two equivalent FNa3Ag2 square pyramids, corners with seven equivalent FNa3Ag tetrahedra, edges with five equivalent FNa3Ag2 square pyramids, and edges with three equivalent FNa3Ag tetrahedra.
DOI: 10.17188/1709520
title: Materials Data on Nb2Ni5Te6 by Materials Project

description: Nb2Ni5Te6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a 2-coordinate geometry to three Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.00–2.79 Å. In the second Nb2+ site, Nb2+ is bonded in a 2-coordinate geometry to three Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.02–2.82 Å. There are five inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded in a 2-coordinate geometry to five Te2- atoms. There are a spread of Ni–Te bond distances ranging from 2.05–3.36 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded in a 1-coordinate geometry to one Ni+1.60+ and one Te2- atom. The Ni–Ni bond length is 1.97 Å. The Ni–Te bond length is 1.99 Å. In the third Ni+1.60+ site, Ni+1.60+ is bonded in a 2-coordinate geometry to one Ni+1.60+ and five Te2- atoms. The Ni–Ni bond length is 1.90 Å. There are a spread of Ni–Te bond distances ranging from 2.24–3.35 Å. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded in a 2-coordinate geometry to one Ni+1.60+ and five Te2- atoms. The Ni–Ni bond length is 1.95 Å. There are a spread of Ni–Te bond distances ranging from 2.21–3.35 Å. In the fifth Ni+1.60+ site, Ni+1.60+ is bonded in a 1-coordinate geometry to one Ni+1.60+ and four Te2- atoms. There are a spread of Ni–Te bond distances ranging from 2.02–3.07 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to five Ni+1.60+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to three Ni+1.60+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to two Nb2+ and three Ni+1.60+ atoms. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Nb2+ and three Ni+1.60+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted L-shaped geometry to one Nb2+ and three Ni+1.60+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted L-shaped geometry to one Nb2+ and three Ni+1.60+ atoms.
DOI: 10.6084/m9.figshare.13681813
title: Table S6

description: Table S6
DOI: 10.17188/1709521
title: Materials Data on Li2FeO2F 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.13681813.v2
title: Table S6

description: Table S6
DOI: 10.17188/1709522
title: Materials Data on Fe3S by Materials Project

description: Fe3S is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent S atoms. There are a spread of Fe–S bond distances ranging from 2.27–2.37 Å. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to two equivalent S atoms. There are one shorter (2.20 Å) and one longer (2.21 Å) Fe–S bond lengths. S is bonded in a 8-coordinate geometry to eight Fe atoms.
DOI: 10.6084/m9.figshare.13681813.v1
title: Table S6

description: Table S6
DOI: 10.17188/1709523
title: Materials Data on K3(SO4)2 by Materials Project

description: K3(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.81–3.13 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.86–3.04 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to four K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to four K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one S atom.
DOI: 10.17188/1709524
title: Materials Data on CaCoF5 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: 10.17188/1709525
title: Materials Data on In2O3 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: 10.17188/1709526
title: Materials Data on Sr(SO5)2 by Materials Project

description: Sr(SO5)2 crystallizes in the hexagonal P6_2 space group. The structure is one-dimensional and consists of one Sr(SO5)2 ribbon oriented in the (0, 0, 1) direction. Sr is bonded in a 4-coordinate geometry to six O atoms. There are four shorter (2.47 Å) and two longer (3.23 Å) Sr–O bond lengths. S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.44 Å) and two longer (1.48 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sr and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr and one O atom.
DOI: 10.17188/1709527
title: Materials Data on Sb3O7 by Materials Project

description: Sb3O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.68 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There is two shorter (1.95 Å) and four longer (2.01 Å) Sb–O bond length. In the third Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are two shorter (1.96 Å) and four longer (2.06 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Sb atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to four Sb atoms.
DOI: 10.17188/1709528
title: Materials Data on Li3V3P8O29 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: 10.17188/1709529
title: Materials Data on Na2Nb2W2O13 by Materials Project

description: Na2Nb2W2O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na is bonded to seven O atoms to form NaO7 hexagonal pyramids that share a cornercorner with one NaO7 hexagonal pyramid, an edgeedge with one NaO7 hexagonal pyramid, edges with two equivalent WO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.56–2.71 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent WO6 octahedra, and edges with four equivalent NaO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.98–2.03 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent NaO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Nb atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Nb atoms. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms.
DOI: 10.17188/1709530
title: Materials Data on ErAsSe by Materials Project

description: ErAsSe is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. There are a spread of Er–As bond distances ranging from 3.06–3.15 Å. There are a spread of Er–Se bond distances ranging from 2.88–3.02 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.57–2.94 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Er3+ atoms.
DOI: 10.17188/1709531
title: Materials Data on KBa3Ca4V7Cu3O28 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: 10.17188/1709532
title: Materials Data on CaNdFeO4 by Materials Project

description: CaNdFeO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.77 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.77 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and one Fe3+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and one Fe3+ atom to form distorted corner-sharing OCa2Nd2Fe square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Fe3+ atoms.
DOI: 10.17188/1709534
title: Materials Data on Fe2CoN2 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: 10.17188/1709535
title: Materials Data on Rb2YCuI6 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: 10.17188/1709536
title: Materials Data on Sm3Ni7B2 by Materials Project

description: Sm3Ni7B2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted trigonal planar geometry to three equivalent Sm and three equivalent Ni atoms. All Sm–Sm bond lengths are 3.03 Å. All Sm–Ni bond lengths are 3.03 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and six B atoms. There are eight shorter (2.95 Å) and four longer (2.96 Å) Sm–Ni bond lengths. All Sm–B bond lengths are 3.03 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Sm and nine Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.72–3.03 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and two B atoms. The Ni–Ni bond length is 2.68 Å. There are one shorter (2.00 Å) and one longer (2.07 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and two B atoms. The Ni–Ni bond length is 2.68 Å. There are one shorter (2.00 Å) and one longer (2.07 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded to six Sm and six Ni atoms to form edge-sharing NiSm6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Sm and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Sm and six Ni atoms.
DOI: 10.17188/1709538
title: Materials Data on Li2TiV2O6 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.13681924
title: Internet-based cognitive behavioral therapy for tinnitus in the United States (ICBT study): Pre-intervention cross-sectional data

description: This data set was generated as a part of the clinical trial to examine the efficacy of the Internet-based cognitive behavioural therapy (ICBT) for tinnitus distress in the US population (Clinicaltrials.gov registration numbers NCT04004260 & NCT04335812). Various recruitment strategies including distributing study flyers in ENT and audiology clinics across the south-east Texas, advertising in the social media (e.g., American Tinnitus Association Facebook page) and television media were used. This pre-intervention cross-sectional data include data of individuals who were trying to enrol in an ICBT trial. Most of the individuals in this data went on to participate in a pilot trial which examined the feasibility, an RCT which examined the efficacy of ICBT (NCT04004260), or an efficacy trial that compared the ICBT intervention with applied relaxation (IRA) interventions (NCT04335812).<br>The attached documents include the dataset, demographic questionnaire and metadata which provide additional details about the dataset.<br>
DOI: 10.17188/1709539
title: Materials Data on LiFeP2O7 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: 10.17188/1709540
title: Materials Data on HfTiAu2 by Materials Project

description: HfTiAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfTiAu2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Au atoms. Both Hf–Au bond lengths are 2.62 Å. Ti is bonded in a linear geometry to two equivalent Au atoms. Both Ti–Au bond lengths are 2.62 Å. Au is bonded in a linear geometry to one Hf and one Ti atom.
DOI: 10.17188/1709541
title: Materials Data on NaFe2P2HO8 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: 10.17188/1709542
title: Materials Data on Gd3B7W by Materials Project

description: Gd3WB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Gd–B bond distances ranging from 2.67–2.76 Å. In the second Gd3+ site, Gd3+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Gd–B bond distances ranging from 2.67–2.73 Å. W6+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of W–B bond distances ranging from 2.33–2.39 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Gd3+ and three B+2.14- atoms. There is one shorter (1.85 Å) and two longer (1.99 Å) B–B bond length. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.91 Å) and one longer (1.95 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent W6+, and three B+2.14- atoms. There is one shorter (1.81 Å) and one longer (1.87 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to four equivalent Gd3+, two equivalent W6+, and two equivalent B+2.14- atoms.
DOI: 10.17188/1709543
title: Materials Data on MoCl4O 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