cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318803
title: Materials Data on CrSe2 by Materials Project

description: CrSe2 is trigonal omega-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.49–2.51 Å. In the second Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.48–2.50 Å. In the third Cr4+ site, Cr4+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Cr–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms.
DOI: 10.17188/1318805
title: Materials Data on CaV2CuO7 (SG:13) 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: 10.17188/1318806
title: Materials Data on ZnCoP2O7 (SG:14) 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: 10.17188/1318807
title: Materials Data on MgV2O5 (SG:63) 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: 10.17188/1318808
title: Materials Data on Ba2Mg3Tl2(NiO3)4 by Materials Project

description: Ba2Mg3Tl2(NiO3)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.13 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.46 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mg–O bond lengths are 2.34 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.87 Å. In the second Ni3+ site, Ni3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.87 Å. Tl1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.06–2.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Mg2+, and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to four Mg2+ and two equivalent Ni3+ atoms to form a mixture of distorted face, edge, and corner-sharing OMg4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the third O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 9°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Tl1+ atom.
DOI: 10.17188/1318810
title: Materials Data on CrP2O7 (SG:14) 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: 10.17188/1318811
title: Materials Data on Al5Si6Cu3(O7F2)3 (SG:19) 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: 10.17188/1318812
title: Materials Data on Mn2ZnO4 (SG:12) 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: 10.17188/1318813
title: Materials Data on CaV4(CuO4)3 (SG:204) 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: 10.17188/1318814
title: Materials Data on YMn4(CuO4)3 (SG:204) 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: 10.17188/1318815
title: Materials Data on V4ZnO8 by Materials Project

description: V4ZnO8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with six VO6 octahedra. There is two shorter (1.97 Å) and four longer (2.00 Å) V–O bond length. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All V–O bond lengths are 2.07 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent VO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Zn–O bond lengths are 2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V+3.50+ atoms.
DOI: 10.17188/1318816
title: Materials Data on CaTi4O8 (SG: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: 10.17188/1318817
title: Materials Data on CaV2P2O9 (SG:62) 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: 10.17188/1318818
title: Materials Data on VO2 by Materials Project

description: VO2 is trigonal omega-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two VO2 sheets oriented in the (0, 1, 0) direction. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V4+ atoms.
DOI: 10.17188/1318819
title: Materials Data on YMn2O5 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: 10.17188/1318820
title: Materials Data on FeSiO4 (SG:230) 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: 10.17188/1318821
title: Materials Data on BaYFe4O7 (SG:186) 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: 10.17188/1318822
title: Materials Data on Nb2(CoO3)3 by Materials Project

description: Nb2(CoO3)3 crystallizes in the trigonal P3c1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are three shorter (1.89 Å) and three longer (2.20 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.98 Å) and three longer (2.06 Å) Nb–O bond lengths. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There is three shorter (1.87 Å) and three longer (2.00 Å) Co–O bond length. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three equivalent NbO6 octahedra, edges with three equivalent CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (1.98 Å) and three longer (2.16 Å) Co–O bond lengths. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent CoO6 octahedra, and edges with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are three shorter (2.06 Å) and three longer (2.15 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nb5+ and three Co+2.67+ atoms to form a mixture of distorted edge and corner-sharing ONbCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Co+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Nb5+ and one Co+2.67+ atom.
DOI: 10.17188/1318823
title: Materials Data on CaCo3(P2O7)2 (SG:14) 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: 10.17188/1318825
title: Materials Data on TiF4 (SG:1) 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: 10.17188/1318826
title: Materials Data on YMn3Se2ClO8 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: 10.17188/1318828
title: Materials Data on SnO2 by Materials Project

description: SnO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two tin;dihydrate molecules. Sn4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Sn–O bond lengths are 1.83 Å. O2- is bonded in a single-bond geometry to one Sn4+ atom.
DOI: 10.17188/1318829
title: Materials Data on La2MgSbO6 by Materials Project

description: MgLa2SbO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Mg–O bond lengths are 2.11 Å. La+2.50+ is bonded in a distorted trigonal planar geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.95 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Sb–O bond lengths are 2.14 Å. O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La+2.50+, and one Sb5+ atom.
DOI: 10.17188/1318830
title: Materials Data on Ba2AlW3O7 (SG:25) 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: 10.17188/1318833
title: Materials Data on BaYW4O7 (SG:186) 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: 10.17188/1318834
title: Materials Data on BaFe4O7 (SG:186) 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: 10.17188/1318835
title: Materials Data on BaAlW4O7 (SG:186) 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: 10.17188/1318836
title: Materials Data on Mg2Nb2BiO8 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: 10.17188/1318837
title: Materials Data on Mg2TaNb2O8 (SG: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: 10.17188/1318838
title: Materials Data on MgSnO2 (SG:1) 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: 10.17188/1318839
title: Materials Data on Ba2YNi3O7 (SG:47) 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: 10.17188/1318840
title: Materials Data on Sr2YSn2O7 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: 10.17188/1318841
title: Materials Data on VN (SG:11) 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: 10.17188/1318842
title: Materials Data on BaMn4AlO7 (SG:186) 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: 10.17188/1318843
title: Materials Data on Ba2AlTlNi2O7 (SG:123) 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: 10.17188/1318844
title: Materials Data on Ba2TlMo2O7 (SG:123) 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: 10.17188/1318845
title: Materials Data on Ba2AlTlCr2O7 (SG:123) 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: 10.17188/1318846
title: Materials Data on Ba2Mn2TlO7 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: 10.17188/1318847
title: Materials Data on Ba2YMn2TlO7 (SG:123) 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: 10.17188/1318848
title: Materials Data on Ba2Mn2AlTlO7 (SG:123) 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: 10.17188/1318849
title: Materials Data on Mg2Nb2FeO8 (SG:15) 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: 10.17188/1318850
title: Materials Data on BaV4O7 by Materials Project

description: BaV4O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.97 Å) and six longer (3.30 Å) Ba–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.07 Å. In the second V3+ site, V3+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is three shorter (1.88 Å) and one longer (2.03 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two V3+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four V3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent V3+ atoms.
DOI: 10.17188/1318851
title: Materials Data on Sr2YCr2O7 (SG:74) 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: 10.17188/1318852
title: Materials Data on Sr2YW2O7 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: 10.17188/1318853
title: Materials Data on Sr2Y2Mn2O7 (SG:46) 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: 10.17188/1318854
title: Materials Data on Sr2Y2Ni2O7 (SG:46) 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