cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1299271
title: Materials Data on LiVOF3 (SG:76) 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: 10.17188/1299272
title: Materials Data on Li3CrF6 by Materials Project

description: Li3CrF6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CrF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. All Li–F bond lengths are 1.86 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CrF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Li–F bond distances ranging from 1.98–2.13 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with eight LiF6 octahedra and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom.
DOI: 10.17188/1299273
title: Materials Data on MnTlO3 (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: 10.17188/1299274
title: Materials Data on Li2Fe3CoO8 (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: 10.17188/1299275
title: Materials Data on Sc2V2O7 (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: 10.17188/1299276
title: Materials Data on NbVO5 (SG:85) 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: 10.17188/1299277
title: Materials Data on Ho2V2O7 (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: 10.17188/1299278
title: Materials Data on TaFeO4 (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: 10.17188/1299279
title: Materials Data on NbVO5 (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: 10.17188/1299280
title: Materials Data on Mn2Hg2O7 (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: 10.17188/1299281
title: Materials Data on Li4Mn3Co5O16 (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: 10.17188/1299282
title: Materials Data on TaFeO4 (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: 10.17188/1299283
title: Materials Data on MgCoO3 (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: 10.17188/1299284
title: Materials Data on InCoO3 by Materials Project

description: CoInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There is four shorter (1.94 Å) and two longer (1.97 Å) Co–O bond length. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co3+ and two equivalent In3+ atoms to form distorted corner-sharing OIn2Co2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Co3+ and three equivalent In3+ atoms.
DOI: 10.17188/1299285
title: Materials Data on Li2Ni3SnO8 (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: 10.17188/1299286
title: Materials Data on MgFe2O5 (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: 10.17188/1299287
title: Materials Data on Sm2Mn2O7 (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: 10.17188/1299288
title: Materials Data on ZnFeO3 by Materials Project

description: FeZnO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight equivalent ZnO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.10 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with seven FeO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Zn atom. In the second O site, O is bonded in a trigonal planar geometry to two Fe and one Zn atom. In the third O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Zn atoms.
DOI: 10.17188/1299289
title: Materials Data on Li4Cr3NiO8 (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: 10.17188/1299290
title: Materials Data on V2Si2O7 (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: 10.17188/1299291
title: Materials Data on V2Si2O7 (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: 10.17188/1299292
title: Materials Data on ZnFeO3 (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: 10.17188/1299293
title: Materials Data on Tm6WO12 (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: 10.17188/1299295
title: Materials Data on Li4NbNi3O8 (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: 10.17188/1299296
title: Materials Data on Li2Mn3CoO8 (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: 10.17188/1299297
title: Materials Data on V2Co3Te3O16 (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: 10.17188/1299298
title: Materials Data on MnCrO4 (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: 10.17188/1299299
title: Materials Data on Rb2Ni2O3 (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: 10.17188/1299300
title: Materials Data on Mn2Co3Te3O16 (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: 10.17188/1299301
title: Materials Data on Li2VFe3O8 (SG:36) 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: 10.17188/1299303
title: Materials Data on Ho2Mn2O7 (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: 10.17188/1299304
title: Materials Data on Tm2Mn2O7 (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: 10.17188/1299305
title: Materials Data on CrFeO4 (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: 10.17188/1299306
title: Materials Data on TbCrO3 (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: 10.17188/1299307
title: Materials Data on Ta2Mn2O7 (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: 10.17188/1299308
title: Materials Data on V2SiO4 by Materials Project

description: V2SiO4 is Spinel structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six VO6 octahedra. There are four shorter (2.17 Å) and two longer (2.18 Å) V–O bond lengths. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six VO6 octahedra. There are two shorter (2.17 Å) and four longer (2.18 Å) V–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V2+ and one Si4+ atom.
DOI: 10.17188/1299309
title: Materials Data on TiCrO3 (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: 10.17188/1299310
title: Materials Data on Li3TiMn3O8 (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: 10.17188/1299311
title: Materials Data on TiCrO3 (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: 10.17188/1299312
title: Materials Data on EuVO3 (SG:221) 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: 10.17188/1299313
title: Materials Data on CrFe2O5 (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: 10.17188/1299315
title: Materials Data on MnCrO4 (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: 10.17188/1299316
title: Materials Data on CoBiO4 (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: 10.17188/1299317
title: Materials Data on Tm3TaO7 by Materials Project

description: Tm3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one TmO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Tm–O bond distances ranging from 2.18–2.41 Å. In the second Tm3+ site, Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.86 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TmO7 pentagonal bipyramids, and edges with four equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ta–O bond distances ranging from 1.95–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Tm3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In the fifth O2- site, O2- is bonded to three Tm3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OTm3Ta tetrahedra.
DOI: 10.17188/1299318
title: Materials Data on NiHgO2 (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: 10.17188/1299319
title: Materials Data on Na2Mn2O3 (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: 10.17188/1299320
title: Materials Data on CuHCO4 by Materials Project

description: CuCHO4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Cu3+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.49 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu3+ and one H1+ atom.
DOI: 10.17188/1299321
title: Materials Data on MnCrO4 (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