cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1678582
title: Materials Data on Li6Cu(B2O5)2 by Materials Project

description: Li6CuB4O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded to four Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids.
DOI: 10.17188/1678583
title: Materials Data on Cr3Te5 by Materials Project

description: Cr3Te5 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–Te bond lengths are 2.80 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TeTe12 cuboctahedra, corners with six equivalent CrTe6 octahedra, edges with six equivalent CrTe6 octahedra, a faceface with one TeTe12 cuboctahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.72 Å) and three longer (2.82 Å) Cr–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.33+ and three equivalent Te2- atoms. All Te–Te bond lengths are 3.57 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+3.33+ atoms. In the third Te2- site, Te2- is bonded to twelve Te2- atoms to form TeTe12 cuboctahedra that share corners with six equivalent TeTe12 cuboctahedra, corners with twelve equivalent CrTe6 octahedra, edges with six equivalent TeTe12 cuboctahedra, faces with six equivalent TeTe12 cuboctahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Te–Te bond lengths are 3.99 Å.
DOI: 10.17188/1678584
title: Materials Data on ErCrTeO6 by Materials Project

description: ErCrTeO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. All Er–O bond lengths are 2.29 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent ErO6 octahedra and edges with three equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Cr–O bond lengths are 2.03 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ErO6 octahedra and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Te–O bond lengths are 1.95 Å. O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Cr5+, and one Te4+ atom.
DOI: 10.17188/1678585
title: Materials Data on Mn2Fe5(SiO3)8 by Materials Project

description: Mn2Fe5(SiO3)8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.63 Å. There are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.09 Å) and four longer (2.18 Å) Fe–O bond lengths. In the third Fe+2.40+ site, Fe+2.40+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.21 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe+2.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn2+, one Fe+2.40+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+, two Fe+2.40+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.40+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1678586
title: Materials Data on Gd2ZnAg by Materials Project

description: Gd2AgZn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Zn atoms. All Gd–Ag bond lengths are 3.21 Å. All Gd–Zn bond lengths are 3.13 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1678587
title: Materials Data on Er(CoB)4 by Materials Project

description: Er(CoB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Er3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are eight shorter (2.87 Å) and four longer (2.89 Å) Er–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 2.04–2.10 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Er3+, five equivalent Co+2.25+, and one B3- atom. The B–B bond length is 1.75 Å.
DOI: 10.17188/1678588
title: Materials Data on Be2Co(NF7)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: 10.17188/1678589
title: Materials Data on SrO10 by Materials Project

description: SrO10 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule and one SrO8 ribbon oriented in the (1, 0, 0) direction. In the SrO8 ribbon, Sr is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.59 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom.
DOI: 10.17188/1678590
title: Materials Data on TaCr3(CuS4)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: 10.17188/1678591
title: Materials Data on V3Bi2 by Materials Project

description: V3Bi2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to four V and five Bi atoms. There are two shorter (2.47 Å) and two longer (2.66 Å) V–V bond lengths. There are a spread of V–Bi bond distances ranging from 2.84–3.00 Å. In the second V site, V is bonded in a 9-coordinate geometry to four V and five Bi atoms. There are two shorter (2.51 Å) and two longer (2.68 Å) V–V bond lengths. There are a spread of V–Bi bond distances ranging from 2.85–3.01 Å. In the third V site, V is bonded to six Bi atoms to form VBi6 octahedra that share corners with six VV8Bi4 cuboctahedra and edges with two equivalent VBi6 octahedra. There are two shorter (2.75 Å) and four longer (3.03 Å) V–Bi bond lengths. In the fourth V site, V is bonded to eight equivalent V and four equivalent Bi atoms to form VV8Bi4 cuboctahedra that share corners with four equivalent VBi6 octahedra and faces with two equivalent VV8Bi4 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. All V–Bi bond lengths are 2.85 Å. In the fifth V site, V is bonded to eight equivalent V and four equivalent Bi atoms to form VV8Bi4 cuboctahedra that share corners with eight equivalent VBi6 octahedra and faces with two equivalent VV8Bi4 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All V–Bi bond lengths are 3.03 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven V atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight V atoms.
DOI: 10.17188/1678592
title: Materials Data on Mn3(FeN)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: 10.17188/1678593
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–2.99 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.06 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.17 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.89 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.52 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.
DOI: 10.17188/1678594
title: Materials Data on Zr9Mo4S by Materials Project

description: Zr9Mo4S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted T-shaped geometry to two equivalent Mo and one S atom. Both Zr–Mo bond lengths are 2.96 Å. The Zr–S bond length is 3.11 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Mo and one S atom. There are a spread of Zr–Mo bond distances ranging from 2.92–3.14 Å. The Zr–S bond length is 2.69 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.72 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. Both Mo–Mo bond lengths are 2.86 Å. S is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1678595
title: Materials Data on BiSe by Materials Project

description: BiSe crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two BiSe sheets oriented in the (0, 1, 0) direction. Bi2+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.77–3.53 Å. Se2- is bonded in a 3-coordinate geometry to four equivalent Bi2+ atoms.
DOI: 10.17188/1678597
title: Materials Data on Ca2La5Sb5O14 by Materials Project

description: Ca2La5Sb5O14 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Ca2La5Sb5O14 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ca–O bond lengths are 2.22 Å. In the second Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.25 Å) and two longer (2.33 Å) Ca–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.36 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.71 Å. There are two inequivalent Sb+1.80+ sites. In the first Sb+1.80+ site, Sb+1.80+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.28 Å) and two longer (2.34 Å) Sb–O bond lengths. In the second Sb+1.80+ site, Sb+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.27 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three La3+ atoms to form distorted OCaLa3 tetrahedra that share corners with two equivalent OCaLa3 tetrahedra, corners with two equivalent OCaLaSb2 trigonal pyramids, an edgeedge with one OCaLa2Sb tetrahedra, and an edgeedge with one OCaLaSb2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Sb+1.80+ atoms. In the third O2- site, O2- is bonded to one Ca2+, one La3+, and two equivalent Sb+1.80+ atoms to form distorted OCaLaSb2 trigonal pyramids that share corners with two equivalent OCaLa3 tetrahedra, corners with two equivalent OCaLaSb2 trigonal pyramids, and an edgeedge with one OCaLa3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+, two equivalent La3+, and one Sb+1.80+ atom to form distorted OCaLa2Sb tetrahedra that share corners with two equivalent OCaLa2Sb tetrahedra and an edgeedge with one OCaLa3 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two La3+ and one Sb+1.80+ atom.
DOI: 10.34740/kaggle/dsv/1898569
title: Contrastive Language Image Pretraining by openai
DOI: 10.17188/1678598
title: Materials Data on Ce(ClO2)3 by Materials Project

description: Ce(O2Cl)2ClO2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two hypochlorous acid;hydrate molecules and one Ce(O2Cl)2 ribbon oriented in the (1, 0, 0) direction. In the Ce(O2Cl)2 ribbon, Ce is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ce–O bond distances ranging from 2.13–2.63 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.60 Å. In the second O site, O is bonded in a water-like geometry to two equivalent Ce atoms. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1678599
title: Materials Data on Li2FePO4F 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: 10.17188/1678601
title: Materials Data on ReN2 by Materials Project

description: ReN2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Re–N bond distances ranging from 1.96–2.35 Å. In the second Re6+ site, Re6+ is bonded to seven N3- atoms to form distorted ReN7 pentagonal bipyramids that share corners with two equivalent NRe3N tetrahedra and faces with two equivalent ReN7 pentagonal bipyramids. There are a spread of Re–N bond distances ranging from 1.93–2.16 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three Re6+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Re6+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three Re6+ and one N3- atom. The N–N bond length is 1.36 Å. In the fourth N3- site, N3- is bonded to three Re6+ and one N3- atom to form distorted NRe3N tetrahedra that share corners with two equivalent ReN7 pentagonal bipyramids and corners with two equivalent NRe3N tetrahedra.
DOI: 10.17188/1678602
title: Materials Data on VCdBiO5 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: 10.17188/1678603
title: Materials Data on ZnCdS2 by Materials Project

description: CdZnS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CdS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.56 Å) Cd–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent CdS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.42 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Cd tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SZnCd3 tetrahedra.
DOI: 10.17188/1678604
title: Materials Data on Na3ScN2 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: 10.17188/1678605
title: Materials Data on Ca2PbAu by Materials Project

description: Ca2AuPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2AuPb ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Au and one Pb atom. The Ca–Au bond length is 2.87 Å. The Ca–Pb bond length is 3.07 Å. Au is bonded in a linear geometry to two equivalent Ca atoms. Pb is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1678606
title: Materials Data on K2AlAuI6 by Materials Project

description: K2AuAlI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent AuI6 octahedra, and faces with four equivalent AlI6 octahedra. All K–I bond lengths are 4.10 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent AlI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.98 Å. Al3+ is bonded to six equivalent I1- atoms to form AlI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–I bond lengths are 2.82 Å. I1- is bonded to four equivalent K1+, one Au1+, and one Al3+ atom to form a mixture of distorted face, edge, and corner-sharing IK4AlAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.