cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1322739
title: Materials Data on MgCrBiO5 (SG:61) 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: 10.17188/1322740
title: Materials Data on MgCoBiO5 (SG:61) 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: 10.17188/1322741
title: Materials Data on MgTi4(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: 10.34740/kaggle/dsv/1897335
title: CEEC Mexico - Academic Profesionals
DOI: 10.17188/1322742
title: Materials Data on YW3O8 (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: 10.17188/1322743
title: Materials Data on CrBiO5 (SG:61) 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: 10.17188/1322745
title: Materials Data on BiMoO5 (SG:61) 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: 10.17188/1322746
title: Materials Data on MnZnBiO5 (SG:61) 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: 10.17188/1322747
title: Materials Data on MgBiMoO5 (SG:61) 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: 10.17188/1322748
title: Materials Data on CaMnBiO5 (SG:61) 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: 10.17188/1322749
title: Materials Data on VZnBiO5 by Materials Project

description: VZnBiO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent BiO5 square pyramids and corners with four equivalent ZnO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with two equivalent BiO5 square pyramids, corners with four equivalent VO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.12 Å. Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with three equivalent VO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1322750
title: Materials Data on Mg3Fe4(SbO4)6 (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: 10.17188/1322751
title: Materials Data on Ti4Zn(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: 10.17188/1322752
title: Materials Data on YTi(WO4)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: 10.17188/1322753
title: Materials Data on CaCoBiO5 (SG:61) 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: 10.17188/1322754
title: Materials Data on MgCu3(SnO3)4 (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: 10.17188/1322755
title: Materials Data on ZnBiWO5 (SG:61) 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: 10.17188/1322756
title: Materials Data on MgMn4O6 (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: 10.17188/1322757
title: Materials Data on CaCrBiO5 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: 10.17188/1322758
title: Materials Data on ZnBiMoO5 (SG:61) 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: 10.17188/1322759
title: Materials Data on ZnCu3(SnO3)4 (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: 10.17188/1322760
title: Materials Data on CaBiWO5 (SG:61) 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: 10.17188/1322761
title: Materials Data on Zn3Fe4(SbO4)6 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: 10.17188/1322762
title: Materials Data on BiWO5 (SG:61) 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: 10.17188/1322763
title: Materials Data on CaFeBiO5 (SG:61) 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: 10.17188/1322764
title: Materials Data on CaBiMoO5 by Materials Project

description: CaMoBiO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one BiO5 square pyramid, corners with three equivalent MoO5 trigonal bipyramids, edges with three equivalent CaO7 pentagonal bipyramids, edges with two equivalent BiO5 square pyramids, and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.52 Å. Mo5+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with three equivalent CaO7 pentagonal bipyramids, corners with three equivalent BiO5 square pyramids, corners with two equivalent MoO5 trigonal bipyramids, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.83–2.45 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with three equivalent MoO5 trigonal bipyramids, edges with two equivalent CaO7 pentagonal bipyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mo5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo5+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mo5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form edge-sharing OCa2Bi2 tetrahedra.
DOI: 10.17188/1322765
title: Materials Data on W3O8 (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: 10.17188/1322766
title: Materials Data on MgCu3(SbO3)4 (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: 10.17188/1322767
title: Materials Data on Sr2YCu2NiO7 (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: 10.17188/1322768
title: Materials Data on ZnCrBiO5 (SG:61) 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: 10.17188/1322769
title: Materials Data on CaNiBiO5 (SG:61) 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: 10.17188/1322770
title: Materials Data on ZnCu3(SbO3)4 (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: 10.17188/1322771
title: Materials Data on Mg3Ta6(FeO6)4 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: 10.17188/1322772
title: Materials Data on Cu3(SbO3)4 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: 10.17188/1322773
title: Materials Data on CaCu3(SbO3)4 (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: 10.17188/1322774
title: Materials Data on ZnCoBiO5 (SG:61) 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: 10.17188/1322775
title: Materials Data on MgBiWO5 (SG:61) 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: 10.17188/1322776
title: Materials Data on Cr3(FeO6)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: 10.17188/1322777
title: Materials Data on Ca3Fe4(SbO4)6 (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: 10.17188/1322778
title: Materials Data on Fe2(TeO4)3 (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: 10.17188/1322779
title: Materials Data on CaMn4O6 (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: 10.17188/1322780
title: Materials Data on MgCr4O6 (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: 10.17188/1322781
title: Materials Data on Mg2Cr3O8 (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: 10.17188/1322782
title: Materials Data on Mg2Mn3O8 (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: 10.17188/1322783
title: Materials Data on Mg2V3O8 (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: 10.17188/1322784
title: Materials Data on MgCoAs2O7 (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: 10.17188/1322785
title: Materials Data on MgNiBiO5 (SG:61) 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: 10.17188/1322786
title: Materials Data on Sr2AlFeCu2O7 (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: 10.17188/1322787
title: Materials Data on Mg2Fe3O8 (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: 10.17188/1322788
title: Materials Data on Mg2Co3O8 (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: 10.17188/1322789
title: Materials Data on CaCu3(BiO3)4 (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: 10.17188/1322790
title: Materials Data on ZnCu3(BiO3)4 (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: 10.17188/1322791
title: Materials Data on MgCu3(BiO3)4 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: 10.17188/1322792
title: Materials Data on Mg2Ni3O8 (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: 10.17188/1322793
title: Materials Data on CaCoAs2O7 (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: 10.17188/1322794
title: Materials Data on As2WO7 (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: 10.17188/1322795
title: Materials Data on MgFeBiO5 (SG:61) 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: 10.17188/1322796
title: Materials Data on NiAs2O7 (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: 10.17188/1322797
title: Materials Data on CrAs2O7 (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