cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299111
title: Materials Data on MnPO4 (SG:152) 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: 10.17188/1299112
title: Materials Data on Li2AlVO4 (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: 10.17188/1299113
title: Materials Data on Li3CrO4 (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: 10.17188/1299114
title: Materials Data on Li2CrO4 (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: 10.17188/1299115
title: Materials Data on RbMn4O8 (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: 10.17188/1299116
title: Materials Data on Li2AlCoO4 (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: 10.17188/1299117
title: Materials Data on Li2CoGeO4 (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: 10.17188/1299118
title: Materials Data on Li2CrO3 (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: 10.17188/1299119
title: Materials Data on Li3CrClO4 (SG:129) 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: 10.17188/1299120
title: Materials Data on Rb3FeO3 (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: 10.17188/1299121
title: Materials Data on Li2Cr2O7 (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: 10.17188/1299122
title: Materials Data on Li2CoGeO4 (SG:7) 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: 10.17188/1299123
title: Materials Data on NbVO4 by Materials Project

description: NbVO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (1.99 Å) and four longer (2.35 Å) Nb–O bond lengths. V3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (1.98 Å) and four longer (2.50 Å) V–O bond lengths. O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent V3+ atoms.
DOI: 10.17188/1299124
title: Materials Data on Ca2In2O5 by Materials Project

description: Ca2In2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one InO6 octahedra, corners with seven equivalent CaO6 octahedra, corners with four equivalent InO4 tetrahedra, an edgeedge with one CaO6 octahedra, edges with two equivalent InO6 octahedra, and a faceface with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 31–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.70 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent InO6 octahedra, corners with two equivalent InO4 tetrahedra, edges with four equivalent CaO6 octahedra, and faces with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of In–O bond distances ranging from 2.17–2.25 Å. In the second In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent InO6 octahedra, corners with eight equivalent CaO6 octahedra, and corners with two equivalent InO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–80°. There are a spread of In–O bond distances ranging from 2.06–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two In3+ atoms to form distorted OCa2In2 trigonal pyramids that share corners with four equivalent OCa2In2 tetrahedra, corners with four equivalent OCa3In2 trigonal bipyramids, corners with four equivalent OCa2In2 trigonal pyramids, and edges with three equivalent OCa3In2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent In3+ atoms to form OCa2In2 tetrahedra that share corners with two equivalent OCa2In2 tetrahedra, corners with six equivalent OCa3In2 trigonal bipyramids, and corners with eight equivalent OCa2In2 trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent In3+ atoms to form distorted OCa3In2 trigonal bipyramids that share corners with three equivalent OCa2In2 tetrahedra, corners with two equivalent OCa3In2 trigonal bipyramids, corners with four equivalent OCa2In2 trigonal pyramids, edges with five equivalent OCa3In2 trigonal bipyramids, and edges with three equivalent OCa2In2 trigonal pyramids.
DOI: 10.17188/1299125
title: Materials Data on Li2Ni3BiO8 (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: 10.17188/1299126
title: Materials Data on Gd6WO12 (SG:148) 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: 10.17188/1299127
title: Materials Data on Li4Cr5BiO12 (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: 10.17188/1299128
title: Materials Data on Li3Co(BO3)2 (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: 10.17188/1299129
title: Materials Data on LuVO3 (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: 10.17188/1299130
title: Materials Data on Li2Mn2O3 (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: 10.17188/1299160
title: Materials Data on ScVO3 by Materials Project

description: ScVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.44 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are four shorter (2.00 Å) and two longer (2.13 Å) V–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent V3+ atoms to form distorted corner-sharing OSc2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two equivalent V3+ atoms.
DOI: 10.17188/1299161
title: Materials Data on Li4CrO4 (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: 10.17188/1299162
title: Materials Data on LiCr2O3 (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: 10.17188/1299163
title: Materials Data on LiFe2O3 (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: 10.17188/1299164
title: Materials Data on VGeO4 (SG:60) 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: 10.17188/1299165
title: Materials Data on Li4CoO3 (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: 10.17188/1299167
title: Materials Data on Rb4FeO4 (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: 10.17188/1299168
title: Materials Data on Li2CrO3 (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: 10.17188/1299169
title: Materials Data on Li3Cr(CoO2)4 (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: 10.17188/1299170
title: Materials Data on Li3Fe4NiO8 (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: 10.17188/1299171
title: Materials Data on Li3Fe4CoO8 (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: 10.17188/1299172
title: Materials Data on Li4Mn5SnO12 (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: 10.17188/1299173
title: Materials Data on Na2FeO3 (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: 10.17188/1299174
title: Materials Data on NdS2 by Materials Project

description: NdS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Nd–S bond distances ranging from 2.91–3.01 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.81 Å.
DOI: 10.17188/1299175
title: Materials Data on SrEu4O5 by Materials Project

description: SrEu4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent EuO6 octahedra, and edges with twelve equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.56 Å) and four longer (2.60 Å) Sr–O bond lengths. Eu2+ is bonded to six O2- atoms to form EuO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with five equivalent EuO6 octahedra, edges with three equivalent SrO6 octahedra, and edges with nine equivalent EuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Eu–O bond distances ranging from 2.51–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Eu2+ atoms to form OSr2Eu4 octahedra that share corners with six OSr2Eu4 octahedra and edges with twelve OSrEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to one Sr2+ and five equivalent Eu2+ atoms to form a mixture of edge and corner-sharing OSrEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to one Sr2+ and five equivalent Eu2+ atoms to form a mixture of edge and corner-sharing OSrEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to one Sr2+ and five equivalent Eu2+ atoms to form a mixture of edge and corner-sharing OSrEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of O–Eu bond distances ranging from 2.51–2.56 Å.
DOI: 10.17188/1299176
title: Materials Data on Li2AlCoO4 (SG:7) 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: 10.17188/1299177
title: Materials Data on Ba2Zr7O16 by Materials Project

description: Ba2Zr7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.76 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. All Zr–O bond lengths are 2.14 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two equivalent ZrO7 pentagonal bipyramids, and edges with seven equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Zr–O bond distances ranging from 2.08–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three equivalent Zr4+ atoms to form distorted OBaZr3 tetrahedra that share corners with ten OBaZr3 tetrahedra and edges with three equivalent OZr4 tetrahedra. In the second O2- site, O2- is bonded to one Ba2+ and three equivalent Zr4+ atoms to form distorted OBaZr3 tetrahedra that share corners with ten OBaZr3 tetrahedra and edges with three equivalent OZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1299178
title: Materials Data on Li2CrO4 (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: 10.17188/1299179
title: Materials Data on Li3Cr(CuO2)4 (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: 10.17188/1299180
title: Materials Data on Li5Co5(SnO6)2 (SG:5) 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: 10.17188/1299181
title: Materials Data on Li3Co4SnO8 (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: 10.17188/1299182
title: Materials Data on Li3Cr(FeO2)4 (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: 10.17188/1299183
title: Materials Data on Gd3TaO7 by Materials Project

description: Gd3TaO7 crystallizes in the orthorhombic C222_1 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 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Gd–O bond distances ranging from 2.24–2.54 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.87 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.96–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded to three Gd3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OGd3Ta tetrahedra.
DOI: 10.17188/1299184
title: Materials Data on Sr3WO6 (SG:148) 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: 10.17188/1299185
title: Materials Data on Li3Mn4FeO8 (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