cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695077
title: Materials Data on NaAsSe2 by Materials Project

description: NaAsSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent AsSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.83 Å) Na–Se bond lengths. As3+ is bonded to six Se2- atoms to form AsSe6 octahedra that share corners with six equivalent AsSe6 octahedra, edges with four equivalent AsSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.83 Å) As–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and four equivalent As3+ atoms to form a mixture of corner and edge-sharing SeNa2As4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Na1+ and two equivalent As3+ atoms to form SeNa4As2 octahedra that share corners with six equivalent SeNa4As2 octahedra and edges with twelve SeNa2As4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1695078
title: Materials Data on FeP2(H4O5)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: 10.17188/1695079
title: Materials Data on Nd3Pt2 by Materials Project

description: Nd3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in an octahedral geometry to six equivalent Pt atoms. All Nd–Pt bond lengths are 3.09 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (2.97 Å) and three longer (3.17 Å) Nd–Pt bond lengths. In the third Nd site, Nd is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Nd–Pt bond distances ranging from 2.97–3.37 Å. Pt is bonded in a 8-coordinate geometry to eight Nd atoms.
DOI: 10.17188/1695080
title: Materials Data on Li4Ti3Fe3(SbO8)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: 10.17188/1695081
title: Materials Data on Hf5Sc5Si6 by Materials Project

description: Sc5Hf5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–3.09 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.74–3.09 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–3.08 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.80–2.82 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–3.07 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Sc and five Hf atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to four Sc and five Hf atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three Sc and six Hf atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Sc and four equivalent Hf atoms.
DOI: 10.17188/1695082
title: Materials Data on Fe5O3F7 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: 10.17188/1695083
title: Materials Data on NiAs2S6(NF3)6 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: 10.17188/1695084
title: Materials Data on Ga2Ru by Materials Project

description: RuGa2 is Titanium Disilicide structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ru is bonded in a 10-coordinate geometry to ten equivalent Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.59–2.77 Å. Ga is bonded in a 10-coordinate geometry to five equivalent Ru and five equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.80 Å.
DOI: 10.17188/1695086
title: Materials Data on CaB3O10 by Materials Project

description: CaB3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.01 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a single-bond geometry to one B and one O atom. The O–O bond length is 1.96 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two O atoms. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a trigonal planar geometry to one Ca and two O atoms.
DOI: 10.17188/1695087
title: Materials Data on Ca2AgPd by Materials Project

description: Ca2PdAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Ag atoms. All Ca–Pd bond lengths are 3.15 Å. All Ca–Ag bond lengths are 3.15 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1695089
title: Materials Data on Li3InBr6 by Materials Project

description: Li3InBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent InBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–Br bond distances ranging from 2.71–2.89 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent InBr6 octahedra, corners with four equivalent LiBr6 octahedra, edges with two equivalent InBr6 octahedra, and edges with four equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–Br bond distances ranging from 2.73–2.95 Å. In3+ is bonded to six Br1- atoms to form InBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–Br bond distances ranging from 2.70–2.75 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom.
DOI: 10.17188/1695090
title: Materials Data on Rb(CrS2)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: 10.17188/1695091
title: Materials Data on MgMnCrS4 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: 10.17188/1695092
title: Materials Data on Ca(SiO2)8 by Materials Project

description: Ca(SiO2)8 is Low Tridymite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.56–2.70 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a linear geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.
DOI: 10.17188/1695093
title: Materials Data on TaAgN2 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: 10.17188/1695094
title: Materials Data on KTe2O9 by Materials Project

description: KTe2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.82–3.39 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. In the second Te site, Te is bonded to six O atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–O bond distances ranging from 1.89–2.01 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Te atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and one Te atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Te atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K and two Te atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Te atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Te atom.
DOI: 10.17188/1695097
title: Materials Data on K3Ta by Materials Project

description: K3Ta is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Ta atoms to form distorted KK4Ta4 cuboctahedra that share corners with eight equivalent TaK12 cuboctahedra, corners with sixteen KK4Ta4 cuboctahedra, edges with four equivalent TaK12 cuboctahedra, edges with sixteen KK4Ta4 cuboctahedra, and faces with six equivalent KK4Ta4 cuboctahedra. All K–K bond lengths are 4.00 Å. All K–Ta bond lengths are 4.00 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Ta atoms to form KK8Ta4 cuboctahedra that share corners with eight equivalent TaK12 cuboctahedra, corners with twenty KK4Ta4 cuboctahedra, edges with sixteen KK4Ta4 cuboctahedra, faces with four equivalent KK8Ta4 cuboctahedra, and faces with six equivalent TaK12 cuboctahedra. All K–Ta bond lengths are 4.11 Å. Ta is bonded to twelve K atoms to form TaK12 cuboctahedra that share corners with four equivalent TaK12 cuboctahedra, corners with twenty-four KK4Ta4 cuboctahedra, edges with eight equivalent KK4Ta4 cuboctahedra, edges with eight equivalent TaK12 cuboctahedra, faces with four equivalent TaK12 cuboctahedra, and faces with six equivalent KK8Ta4 cuboctahedra.
DOI: 10.17188/1695098
title: Materials Data on SiO2 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: 10.17188/1695099
title: Materials Data on Ca(ClO)2 by Materials Project

description: Ca(ClO)2 crystallizes in the orthorhombic Ccce space group. The structure is one-dimensional and consists of four Ca(ClO)2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a 4-coordinate geometry to four equivalent O atoms. There are two shorter (2.34 Å) and two longer (2.38 Å) Ca–O bond lengths. O is bonded in a 3-coordinate geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.71 Å. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1695101
title: Materials Data on Pm3Cu by Materials Project

description: Pm3Cu is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pm sites. In the first Pm site, Pm is bonded to eight Pm and four equivalent Cu atoms to form distorted PmPm8Cu4 cuboctahedra that share corners with twelve equivalent PmPm8Cu4 cuboctahedra, edges with eight equivalent PmPm8Cu4 cuboctahedra, edges with eight equivalent CuPm12 cuboctahedra, faces with four equivalent CuPm12 cuboctahedra, and faces with ten equivalent PmPm8Cu4 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.44 Å) Pm–Pm bond lengths. All Pm–Cu bond lengths are 3.44 Å. In the second Pm site, Pm is bonded in a distorted square co-planar geometry to eight equivalent Pm and four equivalent Cu atoms. All Pm–Cu bond lengths are 3.31 Å. Cu is bonded to twelve Pm atoms to form CuPm12 cuboctahedra that share corners with four equivalent CuPm12 cuboctahedra, edges with eight equivalent CuPm12 cuboctahedra, edges with sixteen equivalent PmPm8Cu4 cuboctahedra, faces with four equivalent CuPm12 cuboctahedra, and faces with eight equivalent PmPm8Cu4 cuboctahedra.
DOI: 10.17188/1695102
title: Materials Data on FeSnN2 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: 10.17188/1695103
title: Materials Data on K2CuSbCl6 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: 10.17188/1695104
title: Materials Data on Li5Cr2P5O18 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: 10.17188/1695106
title: Materials Data on LiO8 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: 10.17188/1695107
title: Materials Data on YbEu by Materials Project

description: EuYb is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six equivalent Yb and six Eu atoms to form YbYb6Eu6 cuboctahedra that share corners with twelve YbYb6Eu6 cuboctahedra, edges with twelve YbYb6Eu6 cuboctahedra, edges with twelve EuYb6Eu6 cuboctahedra, faces with six equivalent YbYb6Eu6 cuboctahedra, and faces with twelve EuYb6Eu6 cuboctahedra. All Yb–Yb bond lengths are 3.89 Å. All Yb–Eu bond lengths are 3.91 Å. In the second Yb site, Yb is bonded to ten equivalent Yb and six Eu atoms to form YbYb10Eu6 cuboctahedra that share corners with ten EuYb6Eu6 cuboctahedra, corners with twelve YbYb6Eu6 cuboctahedra, edges with eight EuYb6Eu6 cuboctahedra, edges with sixteen YbYb6Eu6 cuboctahedra, faces with sixteen equivalent YbYb10Eu6 cuboctahedra, and faces with eighteen EuYb6Eu6 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.89–7.77 Å. All Yb–Eu bond lengths are 3.91 Å. There are three inequivalent Eu sites. In the first Eu site, Eu is bonded to six equivalent Yb and six equivalent Eu atoms to form EuYb6Eu6 cuboctahedra that share corners with twelve EuYb6Eu6 cuboctahedra, edges with twelve equivalent YbYb6Eu6 cuboctahedra, edges with twelve EuYb6Eu6 cuboctahedra, faces with six equivalent EuYb6Eu6 cuboctahedra, and faces with twelve equivalent YbYb6Eu6 cuboctahedra. All Eu–Eu bond lengths are 3.89 Å. In the second Eu site, Eu is bonded to six Yb and six equivalent Eu atoms to form EuYb6Eu6 cuboctahedra that share corners with five equivalent YbYb10Eu6 cuboctahedra, corners with twelve EuYb6Eu6 cuboctahedra, edges with ten YbYb6Eu6 cuboctahedra, edges with twelve EuYb6Eu6 cuboctahedra, faces with six equivalent EuYb6Eu6 cuboctahedra, and faces with fifteen YbYb6Eu6 cuboctahedra. All Eu–Yb bond lengths are 3.91 Å. All Eu–Eu bond lengths are 3.89 Å. In the third Eu site, Eu is bonded to six Yb and six equivalent Eu atoms to form EuYb6Eu6 cuboctahedra that share corners with five equivalent YbYb10Eu6 cuboctahedra, corners with twelve EuYb6Eu6 cuboctahedra, edges with ten YbYb6Eu6 cuboctahedra, edges with twelve EuYb6Eu6 cuboctahedra, faces with six equivalent EuYb6Eu6 cuboctahedra, and faces with fifteen YbYb6Eu6 cuboctahedra. All Eu–Eu bond lengths are 3.89 Å.