cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1684195
title: Materials Data on Tb2Ge5Rh3 by Materials Project

description: Tb2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Tb–Ge bond distances ranging from 3.01–3.32 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.51–2.71 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.41–2.52 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb, three Rh, and two Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to three Rh and four Ge atoms. Both Ge–Ge bond lengths are 2.98 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Rh atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Tb, three Rh, and four Ge atoms.
DOI: 10.17188/1684196
title: Materials Data on Na4CuTe2O29 by Materials Project

description: Na4CuTe2O25(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na4CuTe2O25 framework. In the Na4CuTe2O25 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.88 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.83 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Cu–O bond length. Te is bonded in a distorted water-like geometry to three O atoms. There are a spread of Te–O bond distances ranging from 1.83–2.51 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent O atoms. Both O–O bond lengths are 1.83 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Cu, and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Te, and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Na and one Te atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Na and one O atom. In the tenth O site, O is bonded in a distorted see-saw-like geometry to three equivalent Na and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na and two O atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1684197
title: Materials Data on DyVO3 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: 10.17188/1684198
title: Materials Data on Mo6Pb(SeS)4 by Materials Project

description: Mo6Pb(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.54 Å) and one longer (2.76 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.47–2.51 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form a mixture of edge and corner-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.75 Å. There are one shorter (2.45 Å) and one longer (2.50 Å) Mo–S bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.50 Å) and one longer (2.59 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.47–2.66 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids and edges with five MoSe2S3 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.67 Å. There are one shorter (2.48 Å) and one longer (2.75 Å) Mo–S bond lengths. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.52 Å) and one longer (2.67 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.75 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to two Se2- and three S2- atoms to form a mixture of edge and corner-sharing MoSe2S3 square pyramids. There are one shorter (2.51 Å) and one longer (2.60 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.50–2.66 Å. Pb2+ is bonded in a body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.17 Å. There are a spread of Pb–S bond distances ranging from 3.14–3.34 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Pb2+ atom. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to three Mo+2.33+ and one Pb2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Pb2+ atom.
DOI: 10.17188/1684200
title: Materials Data on FeNiB by Materials Project

description: FeNiB crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Fe2+ is bonded in a 7-coordinate geometry to three equivalent Fe2+ and four equivalent B3- atoms. There are one shorter (2.36 Å) and two longer (2.39 Å) Fe–Fe bond lengths. All Fe–B bond lengths are 2.16 Å. Ni1+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.13 Å. B3- is bonded in a 10-coordinate geometry to four equivalent Fe2+, four equivalent Ni1+, and two equivalent B3- atoms. Both B–B bond lengths are 2.09 Å.
DOI: 10.17188/1684201
title: Materials Data on NiAs2S6N4(OF2)8 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: 10.17188/1684202
title: Materials Data on Dy3(Si3Pd10)2 by Materials Project

description: Dy3Pd20Si6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Dy–Pd bond lengths are 2.85 Å. In the second Dy site, Dy is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All Dy–Pd bond lengths are 3.01 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Dy and three equivalent Si atoms to form a mixture of edge and corner-sharing PdDySi3 tetrahedra. All Pd–Si bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Dy and two equivalent Si atoms. Both Pd–Si bond lengths are 2.43 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1684203
title: Materials Data on TaSiPt by Materials Project

description: TaPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 11-coordinate geometry to six equivalent Pt and five equivalent Si atoms. There are a spread of Ta–Pt bond distances ranging from 2.92–3.10 Å. There are a spread of Ta–Si bond distances ranging from 2.66–2.82 Å. Pt is bonded in a 4-coordinate geometry to six equivalent Ta and four equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.40–2.52 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ta and four equivalent Pt atoms.
DOI: 10.6084/m9.figshare.13424984
title: Metadata record for: QM7-X, a dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

description: This dataset contains key characteristics about the data described in the Data Descriptor QM7-X, a dataset of quantum-mechanical properties spanning the chemical space of small organic molecules. <br> Contents: <br> 1. human readable metadata summary table in CSV format 2. machine readable metadata file in JSON format
DOI: 10.17188/1684204
title: Materials Data on Ni4RuN4 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.13424984.v1
title: Metadata record for: QM7-X, a dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

description: This dataset contains key characteristics about the data described in the Data Descriptor QM7-X, a dataset of quantum-mechanical properties spanning the chemical space of small organic molecules. <br> Contents: <br> 1. human readable metadata summary table in CSV format 2. machine readable metadata file in JSON format
DOI: 10.17188/1684205
title: Materials Data on Ni7Ge4 by Materials Project

description: Ni7Ge4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to seven Ni and six Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.44–2.67 Å. There are a spread of Ni–Ge bond distances ranging from 2.57–2.77 Å. In the second Ni site, Ni is bonded to six Ni and six Ge atoms to form distorted NiNi6Ge6 cuboctahedra that share corners with two equivalent NiNi6Ge6 cuboctahedra, corners with three equivalent NiNi6Ge5 trigonal bipyramids, edges with four equivalent NiNi6Ge6 cuboctahedra, edges with two equivalent NiNi6Ge5 trigonal bipyramids, faces with three equivalent NiNi6Ge6 cuboctahedra, and a faceface with one NiNi6Ge5 trigonal bipyramid. There are a spread of Ni–Ni bond distances ranging from 2.49–2.64 Å. There are a spread of Ni–Ge bond distances ranging from 2.48–2.62 Å. In the third Ni site, Ni is bonded to six Ni and five Ge atoms to form distorted NiNi6Ge5 trigonal bipyramids that share corners with six equivalent NiNi6Ge6 cuboctahedra, edges with four equivalent NiNi6Ge6 cuboctahedra, faces with two equivalent NiNi6Ge6 cuboctahedra, and faces with two equivalent NiNi6Ge5 trigonal bipyramids. There are three shorter (2.38 Å) and two longer (2.52 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.28–2.55 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ni atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to ten Ni atoms.
DOI: 10.17188/1684206
title: Materials Data on MgBi2(PO5)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: 10.17188/1684208
title: Materials Data on Er2FeSi4 by Materials Project

description: Er2FeSi4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si2- atoms. There are a spread of Er–Si bond distances ranging from 2.89–2.99 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si2- atoms. There are a spread of Er–Si bond distances ranging from 2.97–3.18 Å. Fe2+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are two shorter (2.20 Å) and three longer (2.25 Å) Fe–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six Er3+, one Fe2+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.55 Å. In the second Si2- site, Si2- is bonded in a 8-coordinate geometry to six Er3+ and two equivalent Si2- atoms. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to four Er3+ and two equivalent Fe2+ atoms. In the fourth Si2- site, Si2- is bonded in a 4-coordinate geometry to four Er3+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1684209
title: Materials Data on Tl2SeS by Materials Project

description: Tl2SSe crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent S2- atoms. All Tl–Se bond lengths are 3.47 Å. All Tl–S bond lengths are 3.50 Å. In the second Tl2+ site, Tl2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form edge-sharing TlSe2S2 tetrahedra. Both Tl–Se bond lengths are 2.72 Å. Both Tl–S bond lengths are 2.60 Å. Se2- is bonded in a 2-coordinate geometry to six Tl2+ atoms. S2- is bonded in a distorted L-shaped geometry to six Tl2+ atoms.
DOI: 10.17188/1684210
title: Materials Data on CeIn2Ru by Materials Project

description: CeRuIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a single-bond geometry to one Ru and ten equivalent In atoms. The Ce–Ru bond length is 2.28 Å. There are a spread of Ce–In bond distances ranging from 3.30–3.52 Å. Ru is bonded in a distorted single-bond geometry to one Ce and six equivalent In atoms. All Ru–In bond lengths are 2.88 Å. In is bonded in a 12-coordinate geometry to five equivalent Ce, three equivalent Ru, and four equivalent In atoms. There are a spread of In–In bond distances ranging from 3.03–3.20 Å.
DOI: 10.17188/1684211
title: Materials Data on Er6CoTe2 by Materials Project

description: Er6CoTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Co and four equivalent Te atoms. The Er–Co bond length is 3.28 Å. All Er–Te bond lengths are 3.20 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. Both Er–Co bond lengths are 2.77 Å. Both Er–Te bond lengths are 3.24 Å. Co is bonded in a 9-coordinate geometry to nine Er atoms. Te is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1684212
title: Materials Data on ZnCu(SiO3)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: 10.17188/1684214
title: Materials Data on Li3V2(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1684215
title: Materials Data on ZnCrP2O7 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: 10.17188/1684216
title: Materials Data on K3SbBr6 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: 10.17632/w3yp9hvs9x.1
title: How many K wires do we need in the surgical treatment of pediathric type III supracondylar humeral fracture?

description: - Type 3 supracondylar humerus fractures (SCHF) are the common fractures treated with surgery - Surgical fixation techniques, number of used K-wires (KW), and KW configurations are controversial - Similar results were obtained in different KW configurations - This present study emphasized, using excess pins in surgical treatment does not increase stability.
DOI: 10.17188/1684217
title: Materials Data on Lu2Se3O20 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: 10.17188/1684218
title: Materials Data on Ho5Ga3 by Materials Project

description: Ho5Ga3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to five Ga atoms to form a mixture of distorted edge, face, and corner-sharing HoGa5 square pyramids. There are four shorter (3.02 Å) and one longer (3.29 Å) Ho–Ga bond lengths. In the second Ho site, Ho is bonded to five Ga atoms to form a mixture of distorted edge, face, and corner-sharing HoGa5 trigonal bipyramids. There are a spread of Ho–Ga bond distances ranging from 3.03–3.20 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Ho and one Ga atom. The Ga–Ga bond length is 2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17632/k64fz39wjj.1
title: LINF_080009600

description: signal peptidase type I; Leishmania infantum
DOI: 10.17188/1684219
title: Materials Data on NaMg2Hg by Materials Project

description: NaMg2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaMg2Hg ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Mg atoms. Both Na–Mg bond lengths are 3.18 Å. Mg is bonded in a linear geometry to one Na and one Hg atom. The Mg–Hg bond length is 2.99 Å. Hg is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1684220
title: Materials Data on PuTaC2 by Materials Project

description: PuTaC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent C4- atoms to form PuC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Pu–C bond lengths are 2.44 Å. Ta5+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent PuC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Ta–C bond lengths are 2.27 Å. C4- is bonded to three equivalent Pu3+ and three equivalent Ta5+ atoms to form a mixture of corner and edge-sharing CPu3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1684221
title: Materials Data on Li2Mn2(SO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17632/nnb24g7w39.1
title: Data of grain (maize and soybean) weight in the shake basket

description: This dataset measures the weight of the grains (maize and soybean) on a shaking basket mechanism. There are two types of weighing baskets, i.e., type 1 and type 2. A sensor that can measure weight is used in this experiment. An IoT-based microcontroller controls the sensor to be sent directly to a private data server cloud via the internet network. The data that has been collected during the experiment can then be downloaded using a personal computer connected to the internet network. This dataset is an integral part of the publication of a research paper by Sitorus et al. (2020).
DOI: 10.17632/yw5ddk4bxr.1
title: LINF_080009400

description: hypothetical protein - conserved; Leishmania infantum
DOI: 10.17188/1684223
title: Materials Data on EuMg2Fe by Materials Project

description: Mg2EuFe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a distorted trigonal planar geometry to three equivalent Fe atoms. There are two shorter (2.79 Å) and one longer (2.83 Å) Mg–Fe bond lengths. Eu is bonded in a linear geometry to two equivalent Fe atoms. Both Eu–Fe bond lengths are 2.57 Å. Fe is bonded to six equivalent Mg and two equivalent Eu atoms to form a mixture of edge and corner-sharing FeEu2Mg6 hexagonal bipyramids.
DOI: 10.17632/dsry5j9yrn.1
title: LINF_080009300

description: hypothetical protein - conserved; Leishmania infantum
DOI: 10.17632/pmd9bd57gm.1
title: LINF_080009200

description: WD domain - G-beta repeat-protein; Leishmania infantum