cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697618
title: Materials Data on KLa(WO4)2 by Materials Project

description: KLa(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.76 Å) K–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.59 Å) La–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one La3+, and one W6+ atom.
DOI: 10.17188/1697620
title: Materials Data on NaSr3CeP3O13 by Materials Project

description: NaSr3CeP3O13 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.48 Å) and three longer (2.58 Å) Na–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.02 Å. Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.43–2.56 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Ce4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Sr2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, one Ce4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, one Ce4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one P5+ atom.
DOI: 10.17188/1697621
title: Materials Data on Co2P2O7 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: 10.17188/1697622
title: Materials Data on NpCo3 by Materials Project

description: NpCo3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Co atoms to form NpCo12 cuboctahedra that share corners with twelve equivalent NpCo12 cuboctahedra, edges with twenty-four equivalent CoNp4Co8 cuboctahedra, faces with six equivalent NpCo12 cuboctahedra, and faces with twelve equivalent CoNp4Co8 cuboctahedra. All Np–Co bond lengths are 2.62 Å. Co is bonded to four equivalent Np and eight equivalent Co atoms to form distorted CoNp4Co8 cuboctahedra that share corners with twelve equivalent CoNp4Co8 cuboctahedra, edges with eight equivalent NpCo12 cuboctahedra, edges with sixteen equivalent CoNp4Co8 cuboctahedra, faces with four equivalent NpCo12 cuboctahedra, and faces with fourteen equivalent CoNp4Co8 cuboctahedra. All Co–Co bond lengths are 2.62 Å.
DOI: 10.17188/1697623
title: Materials Data on Li8(CoO2)5 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.13678711
title: Internet-based cognitive behavioral therapy for tinnitus in the United States (ICBT US Study): A Pilot Trial

description: This data set was generated as a part of the pilot clinical trial (Phase 1) to evaluate the feasibility of the Internet-based cognitive behavioural therapy for tinnitus in the US population. A single group pretest posttest study design with a 2-month follow-up was implemented (n=27). The data was collected at baseline (T1), immediately after intervention (T1), and 2-months after intervention (T2). <br>The attached documents include the dataset, demographic questionnaire and metadata which provide additional details about the dataset.<br>
DOI: 10.6084/m9.figshare.13678711.v1
title: Internet-based cognitive behavioral therapy for tinnitus in the United States (ICBT US Study): A Pilot Trial

description: This data set was generated as a part of the pilot clinical trial (Phase 1) to evaluate the feasibility of the Internet-based cognitive behavioural therapy for tinnitus in the US population. A single group pretest posttest study design with a 2-month follow-up was implemented (n=27). The data was collected at baseline (T1), immediately after intervention (T1), and 2-months after intervention (T2). <br>The attached documents include the dataset, demographic questionnaire and metadata which provide additional details about the dataset.<br>
DOI: 10.17188/1697627
title: Materials Data on Li7Mn4P9O32 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: 10.17188/1697628
title: Materials Data on Li2WO12 by Materials Project

description: Li2WO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.55 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.56 Å. W is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of W–O bond distances ranging from 1.99–2.05 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one W, and one O atom. The O–O bond length is 1.44 Å. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the fourth O site, O is bonded in a water-like geometry to one Li and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to one W and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li, one W, and one O atom. The O–O bond length is 1.51 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to one W and one O atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and two O atoms. The O–O bond length is 1.38 Å. In the tenth O site, O is bonded in a 3-coordinate geometry to one Li, one W, and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Li and one O atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.23 Å.
DOI: 10.17188/1697629
title: Materials Data on CaHf8(N2O)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: 10.17188/1697630
title: Materials Data on EuCdAg2 by Materials Project

description: EuAg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Eu–Ag bond lengths are 3.15 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Cd atoms. All Ag–Cd bond lengths are 3.15 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Ag atoms.
DOI: 10.17188/1697631
title: Materials Data on LiTiFeF6 by Materials Project

description: LiTiFeF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with six equivalent TiF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Li–F bond distances ranging from 2.01–2.18 Å. Ti2+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent FeF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–F bond distances ranging from 1.96–2.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–F bond lengths are 2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent TiF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are three shorter (2.08 Å) and three longer (2.11 Å) Fe–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Ti2+, and one Fe3+ atom.
DOI: 10.17188/1697632
title: Materials Data on Nd23Mg4Ni7 by Materials Project

description: Mg4Nd23Ni7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Nd atoms to form face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Nd bond distances ranging from 3.42–3.65 Å. In the second Mg site, Mg is bonded to three Mg and nine Nd atoms to form a mixture of face and corner-sharing MgNd9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Nd bond distances ranging from 3.41–3.68 Å. There are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ni atoms. Both Nd–Ni bond lengths are 2.86 Å. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to two equivalent Nd and three Ni atoms. Both Nd–Nd bond lengths are 3.76 Å. There are two shorter (2.93 Å) and one longer (2.99 Å) Nd–Ni bond lengths. In the third Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg, two equivalent Nd, and two Ni atoms. Both Nd–Nd bond lengths are 3.74 Å. There are one shorter (2.85 Å) and one longer (2.87 Å) Nd–Ni bond lengths. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Mg and three Ni atoms. All Nd–Ni bond lengths are 2.88 Å. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to one Mg, eleven Nd, and two equivalent Ni atoms. There are a spread of Nd–Nd bond distances ranging from 3.53–4.06 Å. Both Nd–Ni bond lengths are 3.61 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Nd and three equivalent Ni atoms. All Nd–Ni bond lengths are 2.91 Å. In the seventh Nd site, Nd is bonded in a distorted water-like geometry to one Mg, one Nd, and four Ni atoms. There are two shorter (2.84 Å) and two longer (3.57 Å) Nd–Ni bond lengths. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg, two equivalent Nd, and two Ni atoms. There are one shorter (3.47 Å) and one longer (3.61 Å) Nd–Ni bond lengths. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Nd, and three equivalent Ni atoms. All Nd–Ni bond lengths are 2.86 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Nd atoms.
DOI: 10.17188/1697633
title: Materials Data on HgH4C2(N2Cl)2 by Materials Project

description: HgC2H4(N2Cl)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one HgC2H4(N2Cl)2 sheet oriented in the (0, 1, 0) direction. Hg2+ is bonded to two N3- and four Cl1- atoms to form distorted edge-sharing HgN2Cl4 octahedra. There are one shorter (2.92 Å) and one longer (2.98 Å) Hg–N bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.36–3.13 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and two C4+ atoms. In the second N3- site, N3- is bonded in a single-bond geometry to one Hg2+ and one C4+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms.
DOI: 10.17188/1697634
title: Materials Data on KRb2ScBr6 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: 10.17188/1697635
title: Materials Data on Nb2PdS6 by Materials Project

description: Nb2PdS6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb2PdS6 sheet oriented in the (2, 0, -1) direction. Nb5+ is bonded to seven S2- atoms to form a mixture of distorted edge and face-sharing NbS7 pentagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.63 Å. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Pd–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pd2+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb5+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pd2+ atom.
DOI: 10.17188/1697636
title: Materials Data on Gd(CoB)4 by Materials Project

description: GdCo4B4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are eight shorter (2.88 Å) and four longer (2.90 Å) Gd–B bond lengths. Co+2.25+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are a spread of Co–B bond distances ranging from 2.05–2.11 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Gd3+, five equivalent Co+2.25+, and one B3- atom. The B–B bond length is 1.75 Å.
DOI: 10.17188/1697637
title: Materials Data on Li4Cr3Ni3(SnO8)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: 10.17188/1697638
title: Materials Data on CsEuAsS3 by Materials Project

description: CsEuAsS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.53–3.91 Å. Eu2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Eu–S bond distances ranging from 2.95–3.39 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four equivalent Eu2+, and one As3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Eu2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Eu2+, and one As3+ atom.
DOI: 10.17188/1697639
title: Materials Data on Tb2ZnSb4 by Materials Project

description: Tb2ZnSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.20 Å) and four longer (3.27 Å) Tb–Sb bond lengths. Zn2+ is bonded to four equivalent Sb2- atoms to form corner-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.70 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four equivalent Tb3+ and two equivalent Zn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.05 Å.
DOI: 10.17188/1697640
title: Materials Data on K3BiBr6 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: 10.17188/1697641
title: Materials Data on Fe2O3 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: 10.17188/1697642
title: Materials Data on GdNiPb by Materials Project

description: GdNiPb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five equivalent Ni and six equivalent Pb atoms. There are a spread of Gd–Ni bond distances ranging from 3.07–3.21 Å. There are a spread of Gd–Pb bond distances ranging from 3.24–3.38 Å. Ni is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Pb atoms. There are a spread of Ni–Pb bond distances ranging from 2.70–2.97 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Ni atoms.
DOI: 10.17188/1697644
title: Materials Data on ZrZnIr2 by Materials Project

description: ZrIr2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrIr2Zn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Ir atoms. Both Zr–Ir bond lengths are 2.27 Å. Ir is bonded in a linear geometry to one Zr and one Zn atom. The Ir–Zn bond length is 2.54 Å. Zn is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1697645
title: Materials Data on Y2(Al3Rh)3 by Materials Project

description: Y2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of Y–Rh bond distances ranging from 3.43–3.47 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.15 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are four shorter (2.57 Å) and four longer (2.62 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.56–2.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Rh atoms.
DOI: 10.17188/1697646
title: Materials Data on SrCa7Mn7CrO20 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