cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321891
title: Materials Data on BaCa(SnO2)4 (SG:162) 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: 10.17188/1321892
title: Materials Data on Mg2TeWO6 (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: 10.17188/1321893
title: Materials Data on Zn(FeO2)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: 10.17188/1321894
title: Materials Data on Zn2FeWO6 (SG:146) 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: 10.17188/1321896
title: Materials Data on Ca3Cr3(AsO4)4 (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: 10.17188/1321897
title: Materials Data on BaTi4O8 (SG:162) 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: 10.17188/1321898
title: Materials Data on Ca(CuO2)2 (SG:88) 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: 10.17188/1321899
title: Materials Data on Mg(FeO2)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: 10.17188/1321900
title: Materials Data on Zn(MoO2)2 (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: 10.17188/1321901
title: Materials Data on YTa(WO4)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: 10.17188/1321903
title: Materials Data on Ca2YVO5 (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: 10.17188/1321904
title: Materials Data on AlNi(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: 10.17188/1321905
title: Materials Data on Zn(NiO2)2 (SG:88) 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: 10.17188/1321906
title: Materials Data on Ti3AlF15 (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: 10.17188/1321923
title: Materials Data on Ca3Ni3(AsO4)4 (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: 10.17188/1321924
title: Materials Data on Zn(BiO2)2 (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: 10.17188/1321925
title: Materials Data on Ba(SbO2)4 (SG:162) 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: 10.17188/1321926
title: Materials Data on Ti3(AsO4)4 (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: 10.17188/1321927
title: Materials Data on Ca3Mn3(AsO4)4 (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: 10.17188/1321930
title: Materials Data on Zn2CoWO6 (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: 10.17188/1321931
title: Materials Data on AlSn3F15 (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: 10.17188/1321932
title: Materials Data on Co3(AsO4)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: 10.17188/1321933
title: Materials Data on Ca(WO2)2 (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: 10.17188/1321934
title: Materials Data on YMo(WO4)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: 10.17188/1321935
title: Materials Data on ZnAsWO5 (SG: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: 10.17188/1321936
title: Materials Data on Bi3(AsO4)4 (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: 10.17188/1321938
title: Materials Data on Mg2CuWO6 (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: 10.17188/1321939
title: Materials Data on Ca(AgO2)2 (SG:57) 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: 10.17188/1321940
title: Materials Data on ZnSn3(P2O7)2 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1321941
title: Materials Data on Sn3(AsO4)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: 10.17188/1321942
title: Materials Data on Ca2YMnO5 (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: 10.17188/1321943
title: Materials Data on Mg3Ti3(AsO4)4 by Materials Project

description: Mg3Ti3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent AsO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mg–O bond distances ranging from 2.00–2.30 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.76–2.23 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.16 Å) Ti–O bond lengths. There are two inequivalent As+3.50+ sites. In the first As+3.50+ site, As+3.50+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There is one shorter (1.71 Å) and three longer (1.75 Å) As–O bond length. In the second As+3.50+ site, As+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of As–O bond distances ranging from 1.75–2.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two Ti4+, and one As+3.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti4+, and one As+3.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti4+, and one As+3.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ti4+, and one As+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one As+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+, one Ti4+, and one As+3.50+ atom. In the seventh O2- site, O2- is bonded to one Mg2+, two Ti4+, and one As+3.50+ atom to form corner-sharing OMgTi2As tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two As+3.50+ atoms.
DOI: 10.17188/1321944
title: Materials Data on Mg3Sn3(AsO4)4 by Materials Project

description: Mg3Sn3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.40 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.26–2.52 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.44–2.69 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of As–O bond distances ranging from 1.67–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two Sn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, two Sn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom.
DOI: 10.17188/1321945
title: Materials Data on Ba(BiO2)4 (SG:162) 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: 10.17188/1321947
title: Materials Data on AlSb3F15 (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: 10.17188/1321948
title: Materials Data on Mg3Cr3(AsO4)4 (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: 10.17188/1321949
title: Materials Data on Zn2TeWO6 (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: 10.17188/1321950
title: Materials Data on AlBi3F15 (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: 10.17188/1321951
title: Materials Data on Ca2YCoO5 (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: 10.17188/1321952
title: Materials Data on Ca(CoS2)4 by Materials Project

description: Ca(CoS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Ca–S bond lengths are 2.66 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Co–S bond lengths are 2.23 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CoS6 octahedra. All Co–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Co+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co+3.50+ atoms.
DOI: 10.17188/1321953
title: Materials Data on YFe(WO4)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: 10.17188/1321954
title: Materials Data on Ca3Ti3(AsO4)4 by Materials Project

description: Ca3Ti3(AsO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with two equivalent AsO4 trigonal pyramids, and edges with two equivalent TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent AsO4 tetrahedra, a cornercorner with one AsO4 trigonal pyramid, an edgeedge with one CaO6 octahedra, and an edgeedge with one AsO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.73–2.19 Å. In the second Ti4+ site, Ti4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.14 Å) Ti–O bond lengths. There are two inequivalent As+3.50+ sites. In the first As+3.50+ site, As+3.50+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As+3.50+ site, As+3.50+ is bonded to four O2- atoms to form distorted AsO4 trigonal pyramids that share a cornercorner with one CaO6 octahedra, a cornercorner with one TiO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–83°. There are a spread of As–O bond distances ranging from 1.74–2.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Ti4+, and one As+3.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one As+3.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one As+3.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Ti4+, and one As+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As+3.50+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one As+3.50+ atom. In the seventh O2- site, O2- is bonded to one Ca2+, two Ti4+, and one As+3.50+ atom to form corner-sharing OCaTi2As tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one As+3.50+ atom.
DOI: 10.17188/1321956
title: Materials Data on YTi3F15 (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: 10.17188/1321957
title: Materials Data on YSn3F15 (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