cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299457
title: Materials Data on NaVSiO4 (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: 10.17188/1299458
title: Materials Data on Mg2Mn3O8 (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: 10.17188/1299459
title: Materials Data on LiMnPCO7 (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: 10.17188/1299460
title: Materials Data on Gd2TiO5 by Materials Project

description: Gd2TiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with two equivalent TiO4 tetrahedra, edges with six equivalent GdO7 hexagonal pyramids, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.29–2.58 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, corners with four equivalent TiO4 tetrahedra, edges with two equivalent GdO7 hexagonal pyramids, edges with three equivalent GdO7 pentagonal bipyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.33–2.49 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent GdO7 hexagonal pyramids, corners with four equivalent GdO7 pentagonal bipyramids, an edgeedge with one GdO7 hexagonal pyramid, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.81–1.86 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Ti4+ atom.
DOI: 10.17188/1299461
title: Materials Data on Na3NiBPO7 (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: 10.17188/1299462
title: Materials Data on Li2CrCSO7 (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: 10.17188/1299463
title: Materials Data on NaVO2 (SG:164) 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: 10.17188/1299464
title: Materials Data on Li4CrFe(WO6)2 (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: 10.17188/1299465
title: Materials Data on Li3TiCr3O8 (SG:166) 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: 10.17188/1299466
title: Materials Data on LiAl2FeO6 (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: 10.17188/1299468
title: Materials Data on Li4CrFe3O8 (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: 10.17188/1299469
title: Materials Data on LiFePCO7 (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: 10.17188/1299470
title: Materials Data on LiMnPCO7 by Materials Project

description: LiMnCPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.35 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom.
DOI: 10.17188/1299471
title: Materials Data on Rb5FeO4 (SG:31) 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: 10.17188/1299472
title: Materials Data on Li2MnSiCO7 (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: 10.17188/1299473
title: Materials Data on CoPbO3 (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: 10.17188/1299474
title: Materials Data on Rb5FeO4 (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: 10.17188/1299475
title: Materials Data on Li2AlNiO4 (SG:20) 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: 10.17188/1299476
title: Materials Data on Li4Cr3FeO8 (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: 10.17188/1299477
title: Materials Data on FeNiO3 by Materials Project

description: FeNiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with nine equivalent NiO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There is three shorter (1.93 Å) and three longer (2.02 Å) Fe–O bond length. Ni3+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with nine equivalent FeO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are three shorter (2.02 Å) and three longer (2.13 Å) Ni–O bond lengths. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two equivalent Ni3+ atoms.
DOI: 10.17188/1299478
title: Materials Data on LiAlNiO3 (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: 10.17188/1299479
title: Materials Data on Li3VSiCO7 (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: 10.17188/1299480
title: Materials Data on Li24Mn7Cr5O36 (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: 10.17188/1299481
title: Materials Data on LiAlCoO3 (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: 10.17188/1299482
title: Materials Data on Li4AlCr3O8 (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: 10.17188/1299483
title: Materials Data on HfP2O7 by Materials Project

description: HfP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Hf–O bond lengths are 2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HfO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There is three shorter (1.52 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one P5+ atom.
DOI: 10.17188/1299484
title: Materials Data on Li3Fe(CuO3)2 (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: 10.17188/1299485
title: Materials Data on Y2V2O7 (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: 10.17188/1299486
title: Materials Data on Li(FeO2)2 (SG:160) 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: 10.17188/1299487
title: Materials Data on Mn2FeO4 (SG:141) 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: 10.17188/1299488
title: Materials Data on Al(NiO2)2 (SG:227) 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: 10.17188/1299489
title: Materials Data on Ga2NiO4 (SG:227) 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: 10.17188/1299490
title: Materials Data on Li4MnO3 (SG:9) 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: 10.17188/1299491
title: Materials Data on BaSi2 by Materials Project

description: BaSi2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing BaSi12 cuboctahedra. All Ba–Si bond lengths are 3.49 Å. Si is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Si atoms. All Si–Si bond lengths are 2.41 Å.
DOI: 10.17188/1299492
title: Materials Data on Mn2(SO4)3 (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: 10.17188/1299494
title: Materials Data on Li3Al2VO6 (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: 10.17188/1299495
title: Materials Data on LiAlVO4 (SG:180) 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: 10.17188/1299496
title: Materials Data on LiMn4O8 by Materials Project

description: LiMn4O8 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.78–2.89 Å. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three equivalent Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three equivalent Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms.
DOI: 10.17188/1299497
title: Materials Data on Li5MnO4 (SG:59) 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: 10.17188/1299498
title: Materials Data on Li4MnCrO6 (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: 10.17188/1299499
title: Materials Data on Fe2CuO4 by Materials Project

description: CuFe2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent FeO6 octahedra. There are two shorter (2.04 Å) and four longer (2.05 Å) Fe–O bond lengths. Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Cu–O bond lengths are 1.99 Å. O2- is bonded to three equivalent Fe3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids.
DOI: 10.17188/1299500
title: Materials Data on Na2NiCSO7 (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: 10.17188/1299501
title: Materials Data on Li2Ni2(SO4)3 (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: 10.17188/1299502
title: Materials Data on Li4Nb3Fe5O16 (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: 10.17188/1299503
title: Materials Data on PrBiO4 by Materials Project

description: PrBiO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.56 Å. Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Bi5+ atoms to form a mixture of distorted edge and corner-sharing OPr2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr3+ and one Bi5+ atom.
DOI: 10.17188/1299504
title: Materials Data on Zn(NiO2)2 (SG:227) 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: 10.17188/1299505
title: Materials Data on Mn2PO5 (SG:141) 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