cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685300
title: Materials Data on SiC4(NO)4 by Materials Project

description: Si(NCO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetraisocyanatosilane molecules. Si4+ is bonded in a tetrahedral geometry to four N3- atoms. There is one shorter (1.68 Å) and three longer (1.69 Å) Si–N bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.18 Å. In the third C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Si4+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Si4+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Si4+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1685301
title: Materials Data on CsGd(WO4)2 by Materials Project

description: CsGd(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.51 Å. Gd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.88 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent Gd3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Gd3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Gd3+, and one W6+ atom.
DOI: 10.17188/1685302
title: Materials Data on ZrIn by Materials Project

description: ZrIn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to four equivalent Zr and eight equivalent In atoms to form distorted ZrZr4In8 cuboctahedra that share corners with twelve equivalent ZrZr4In8 cuboctahedra, edges with eight equivalent ZrZr4In8 cuboctahedra, edges with sixteen equivalent InZr8In4 cuboctahedra, faces with eight equivalent InZr8In4 cuboctahedra, and faces with ten equivalent ZrZr4In8 cuboctahedra. All Zr–Zr bond lengths are 3.16 Å. All Zr–In bond lengths are 3.16 Å. In is bonded to eight equivalent Zr and four equivalent In atoms to form distorted InZr8In4 cuboctahedra that share corners with twelve equivalent InZr8In4 cuboctahedra, edges with eight equivalent InZr8In4 cuboctahedra, edges with sixteen equivalent ZrZr4In8 cuboctahedra, faces with eight equivalent ZrZr4In8 cuboctahedra, and faces with ten equivalent InZr8In4 cuboctahedra. All In–In bond lengths are 3.16 Å.
DOI: 10.17188/1685303
title: Materials Data on Ba3ErIrRuO9 by Materials Project

description: Ba3ErRuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent ErO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are nine shorter (2.98 Å) and three longer (3.02 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent ErO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.94–3.05 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent ErO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.93–3.11 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.19 Å) and three longer (2.22 Å) Er–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ErO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ru–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ErO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.99 Å) and three longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir4+ atom to form a mixture of distorted face and corner-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Er3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Er3+, and one Ir4+ atom.
DOI: 10.5281/zenodo.4446614
title: Trialstreamer data

description: Trialstreamer annotated collection of RCTs. This respository contains baseline files (large), and subsequent updates (daily for PubMed, weekly for ICTRP).
DOI: 10.17188/1685305
title: Materials Data on Ta5GeB2 by Materials Project

description: Ta5GeB2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to three equivalent B and two equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing TaGe2B3 trigonal bipyramids. There are two shorter (2.42 Å) and one longer (2.48 Å) Ta–B bond lengths. Both Ta–Ge bond lengths are 2.69 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent B and two equivalent Ge atoms. All Ta–B bond lengths are 2.50 Å. Both Ta–Ge bond lengths are 2.92 Å. B is bonded in a 9-coordinate geometry to eight Ta and one B atom. The B–B bond length is 2.15 Å. Ge is bonded in a 10-coordinate geometry to ten Ta atoms.
DOI: 10.17188/1685306
title: Materials Data on LiNi4(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: 10.17188/1685307
title: Materials Data on Ni(TeO3)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: 10.17188/1685308
title: Materials Data on Mg6CoC by Materials Project

description: Mg6CoC crystallizes in the orthorhombic Amm2 space group. The structure is one-dimensional and consists of two Mg6CoC ribbons oriented in the (0, 0, 1) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to one C atom. The Mg–C bond length is 2.25 Å. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.73 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Co atoms. Both Mg–Co bond lengths are 2.54 Å. In the fourth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co and two equivalent C atoms. Both Mg–Co bond lengths are 2.60 Å. Both Mg–C bond lengths are 2.37 Å. Co is bonded to four Mg atoms to form distorted edge-sharing CoMg4 cuboctahedra. C is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1685309
title: Materials Data on KNaW(OF2)2 by Materials Project

description: KNaW(OF2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- and eight equivalent F1- atoms to form KO4F8 cuboctahedra that share corners with four equivalent KO4F8 cuboctahedra, faces with four equivalent KO4F8 cuboctahedra, faces with four equivalent NaO2F4 octahedra, and faces with four equivalent WO2F4 octahedra. All K–O bond lengths are 3.09 Å. All K–F bond lengths are 2.93 Å. Na1+ is bonded to two O2- and four equivalent F1- atoms to form NaO2F4 octahedra that share corners with six equivalent WO2F4 octahedra and faces with four equivalent KO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are one shorter (2.27 Å) and one longer (2.45 Å) Na–O bond lengths. All Na–F bond lengths are 2.41 Å. W6+ is bonded to two O2- and four equivalent F1- atoms to form WO2F4 octahedra that share corners with six equivalent NaO2F4 octahedra and faces with four equivalent KO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There is one shorter (1.80 Å) and one longer (1.87 Å) W–O bond length. All W–F bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one W6+ atom. F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one W6+ atom.
DOI: 10.17188/1685310
title: Materials Data on Te16Rh9 by Materials Project

description: Rh9Te16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Rh+3.56+ sites. In the first Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing RhTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Rh–Te bond distances ranging from 2.66–2.69 Å. In the second Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of edge and face-sharing RhTe6 octahedra. There are a spread of Rh–Te bond distances ranging from 2.67–2.74 Å. In the third Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of corner and face-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.74 Å) and four longer (2.75 Å) Rh–Te bond lengths. In the fourth Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Rh–Te bond distances ranging from 2.63–2.71 Å. In the fifth Rh+3.56+ site, Rh+3.56+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Rh–Te bond distances ranging from 2.64–2.71 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Rh+3.56+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Rh+3.56+ atoms. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Rh+3.56+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Rh+3.56+ atoms.
DOI: 10.17188/1685311
title: Materials Data on Cr2CuS4 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: 10.17188/1685312
title: Materials Data on La3AlFeS7 by Materials Project

description: La3FeAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.49 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.48 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.47 Å. Fe2+ is bonded to six S2- atoms to form face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.49–2.62 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and two equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom.
DOI: 10.17188/1685313
title: Materials Data on Sm(FeO2)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: 10.17188/1685314
title: Materials Data on TmAlGe by Materials Project

description: TmAlGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Tm–Al bond lengths are 3.17 Å. There are a spread of Tm–Ge bond distances ranging from 2.92–3.07 Å. Al is bonded in a 4-coordinate geometry to four equivalent Tm and four equivalent Ge atoms. All Al–Ge bond lengths are 2.72 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Al atoms.
DOI: 10.17188/1685315
title: Materials Data on In3Au by Materials Project

description: AuIn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded to twelve equivalent In atoms to form a mixture of distorted corner and face-sharing AuIn12 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.45 Å) Au–In bond lengths. In is bonded in a distorted water-like geometry to four equivalent Au atoms.
DOI: 10.17188/1685316
title: Materials Data on TmNiAs by Materials Project

description: TmNiAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing TmNi6As6 cuboctahedra. All Tm–Ni bond lengths are 3.01 Å. All Tm–As bond lengths are 3.01 Å. Ni is bonded in a 3-coordinate geometry to six equivalent Tm and three equivalent As atoms. All Ni–As bond lengths are 2.33 Å. As is bonded in a 3-coordinate geometry to six equivalent Tm and three equivalent Ni atoms.
DOI: 10.17188/1685318
title: Materials Data on Mg3Al24Mo by Materials Project

description: (Mg)3MoAl24 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of twenty-four magnesium molecules and one MoAl24 framework. In the MoAl24 framework, Mo is bonded in a 12-coordinate geometry to twelve equivalent Al atoms. All Mo–Al bond lengths are 2.99 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.94 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Mo and seven Al atoms. There are one shorter (2.53 Å) and two longer (2.56 Å) Al–Al bond lengths.
DOI: 10.17188/1685319
title: Materials Data on Ca8Ti3Mn5O22 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: 10.17188/1685320
title: Materials Data on Li2MgZn by Materials Project

description: Li2MgZn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Zn atoms to form distorted edge-sharing LiLi4Zn4 tetrahedra. All Li–Li bond lengths are 2.84 Å. All Li–Zn bond lengths are 2.84 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms. All Li–Mg bond lengths are 2.84 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Zn atoms. All Mg–Zn bond lengths are 2.84 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.
DOI: 10.17188/1685322
title: Materials Data on CrBiO4 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: 10.17188/1685324
title: Materials Data on TaVRe2 by Materials Project

description: TaVRe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaVRe2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Re atoms. Both Ta–Re bond lengths are 2.35 Å. V is bonded in a linear geometry to two equivalent Re atoms. Both V–Re bond lengths are 2.31 Å. Re is bonded in a linear geometry to one Ta and one V atom.
DOI: 10.17188/1685325
title: Materials Data on Eu3Tm by Materials Project

description: TmEu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Eu atoms to form TmEu12 cuboctahedra that share corners with six equivalent TmEu12 cuboctahedra, corners with twelve equivalent EuEu8Tm4 cuboctahedra, edges with eighteen equivalent EuEu8Tm4 cuboctahedra, faces with eight equivalent TmEu12 cuboctahedra, and faces with twelve equivalent EuEu8Tm4 cuboctahedra. There are six shorter (3.75 Å) and six longer (3.83 Å) Tm–Eu bond lengths. Eu is bonded to four equivalent Tm and eight equivalent Eu atoms to form EuEu8Tm4 cuboctahedra that share corners with four equivalent TmEu12 cuboctahedra, corners with fourteen equivalent EuEu8Tm4 cuboctahedra, edges with six equivalent TmEu12 cuboctahedra, edges with twelve equivalent EuEu8Tm4 cuboctahedra, faces with four equivalent TmEu12 cuboctahedra, and faces with sixteen equivalent EuEu8Tm4 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.75–3.90 Å.
DOI: 10.17188/1685326
title: Materials Data on NbCr3(AgS4)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: 10.17188/1685328
title: Materials Data on U(C2O5)2 by Materials Project

description: UO2(CO2)4 crystallizes in the orthorhombic Ccce space group. The structure is zero-dimensional and consists of sixteen formic acid molecules and four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules.