cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319907
title: Materials Data on Ca(FeS2)2 (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: 10.17188/1319908
title: Materials Data on Ti2ZnS4 (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: 10.17188/1319909
title: Materials Data on Ca(CrS2)2 (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: 10.17188/1319910
title: Materials Data on Ba2MgCu3F14 (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: 10.17188/1319911
title: Materials Data on Mg(CoS2)2 (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: 10.17188/1319912
title: Materials Data on Ca(TiS2)2 by Materials Project

description: Ca(TiS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent TiS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent TiS6 octahedra. There are a spread of Ca–S bond distances ranging from 2.75–2.79 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are two shorter (2.30 Å) and two longer (2.41 Å) Ti–S bond lengths. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent TiS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent CaS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.52–2.56 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 Ti3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two Ti3+ atoms.
DOI: 10.17188/1319913
title: Materials Data on Ta2ZnO6 (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: 10.17188/1319914
title: Materials Data on LiTi2O4 (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: 10.17188/1319915
title: Materials Data on Al(CoS2)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: 10.17188/1319916
title: Materials Data on Y(VS2)2 (SG:141) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319917
title: Materials Data on Y(MnS2)2 (SG:141) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319918
title: Materials Data on Li(CrS2)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: 10.17188/1319919
title: Materials Data on Y(CrS2)2 (SG:141) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319920
title: Materials Data on Li(VS2)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: 10.17188/1319921
title: Materials Data on Li(TiS2)2 (SG:141) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319922
title: Materials Data on Li(NiS2)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: 10.17188/1319923
title: Materials Data on Li(CoS2)2 by Materials Project

description: Li(CoS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent CoS6 octahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Li–S bond lengths. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six equivalent LiS6 octahedra and corners with six equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are two shorter (2.10 Å) and two longer (2.13 Å) Co–S bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent LiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Co+3.50+ atoms.
DOI: 10.17188/1319924
title: Materials Data on Y(TiS2)2 (SG:141) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319925
title: Materials Data on Li(MnS2)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: 10.17188/1319926
title: Materials Data on Y(CoS2)2 (SG:141) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319927
title: Materials Data on Li(NiS2)2 by Materials Project

description: Li(NiS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent NiS6 octahedra. There are four shorter (2.42 Å) and two longer (2.43 Å) Li–S bond lengths. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent LiS6 octahedra and corners with six equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.16 Å) and two longer (2.17 Å) Ni–S bond lengths. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent LiS6 octahedra. There are two shorter (2.29 Å) and four longer (2.32 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+ and three Ni+3.50+ atoms to form a mixture of distorted edge and corner-sharing SLiNi3 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Ni+3.50+ atoms.
DOI: 10.17188/1319928
title: Materials Data on MgTi2O4 (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: 10.17188/1319929
title: Materials Data on Ti2ZnO4 (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: 10.17188/1319930
title: Materials Data on YTi2O4 (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: 10.17188/1319931
title: Materials Data on Li(CrS2)2 by Materials Project

description: Li(CrS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent CrS6 octahedra. There are a spread of Li–S bond distances ranging from 2.52–2.54 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with six equivalent LiS6 octahedra and corners with six equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are two shorter (2.18 Å) and two longer (2.27 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent LiS6 octahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Cr+3.50+ atoms.
DOI: 10.17188/1319932
title: Materials Data on Ti2AlO4 (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: 10.17188/1319933
title: Materials Data on Li(MnS2)2 (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: 10.17188/1319934
title: Materials Data on Mg(CoS2)2 (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: 10.17188/1319935
title: Materials Data on Al(CoS2)2 (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: 10.17188/1319936
title: Materials Data on Mg(TiS2)2 (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: 10.17188/1319937
title: Materials Data on Y(CrS2)2 (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: 10.17188/1319938
title: Materials Data on Ca(CrS2)2 (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: 10.17188/1319940
title: Materials Data on Li(VS2)2 (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: 10.17188/1319941
title: Materials Data on Li(CrS2)2 (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: 10.17188/1319942
title: Materials Data on Y(CoS2)2 (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: 10.17188/1319943
title: Materials Data on Mg(MnS2)2 (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: 10.17188/1319944
title: Materials Data on Al(FeS2)2 (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: 10.17188/1319976
title: Materials Data on Mg(FeS2)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: 10.17188/1319977
title: Materials Data on Zn(CoS2)2 (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: 10.17188/1319978
title: Materials Data on Mn2AlS4 (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: 10.17188/1319979
title: Materials Data on Zn(NiS2)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: 10.17188/1319980
title: Materials Data on Zn(CrS2)2 (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: 10.17188/1319981
title: Materials Data on Ca(MnS2)2 (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: 10.17188/1319982
title: Materials Data on Y(TiS2)2 (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: 10.17188/1319983
title: Materials Data on Al(NiS2)2 (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: 10.17188/1319984
title: Materials Data on Y(MnS2)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: 10.17188/1319985
title: Materials Data on Ca(FeS2)2 (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: 10.17188/1319986
title: Materials Data on Ca(NiS2)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: 10.17188/1319987
title: Materials Data on Y(CoO2)2 (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: 10.17188/1319988
title: Materials Data on AlV2O4 (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: 10.17188/1319989
title: Materials Data on Y(FeO2)2 (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: 10.17188/1319990
title: Materials Data on YMn2O4 (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: 10.17188/1319991
title: Materials Data on Ca(MoO2)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: 10.17188/1319992
title: Materials Data on Al(NiO2)2 (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