cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300673
title: Materials Data on Mn3VO8 (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: 10.17188/1300674
title: Materials Data on Ti2Ni(PO4)3 (SG:167) 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: 10.17188/1300675
title: Materials Data on Li5Mn2Fe5O12 (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: 10.17188/1300676
title: Materials Data on Li7Mn3(WO8)2 (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: 10.17188/1300677
title: Materials Data on Li6Nb3Fe3O16 (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: 10.17188/1300678
title: Materials Data on Na3NiBAsO7 (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: 10.17188/1300679
title: Materials Data on Na3CrPCO7 (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: 10.17188/1300680
title: Materials Data on Mn(IO3)2 (SG:19) 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: 10.17188/1300681
title: Materials Data on Li3CoPCO7 (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: 10.17188/1300682
title: Materials Data on Li5Fe2Ni5O12 (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: 10.17188/1300683
title: Materials Data on Na3VPCO7 (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: 10.17188/1300684
title: Materials Data on NbFe5(PO4)6 (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: 10.17188/1300685
title: Materials Data on V(SO4)2 (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: 10.17188/1300686
title: Materials Data on Li3FePCO7 (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: 10.17188/1300687
title: Materials Data on SbTe by Materials Project

description: SbTe crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sb sheet oriented in the (0, 0, 1) direction and two Sb2Te3 sheets oriented in the (0, 0, 1) direction. In the Sb sheet, Sb is bonded in a 3-coordinate geometry to three equivalent Sb atoms. All Sb–Sb bond lengths are 2.95 Å. In each Sb2Te3 sheet, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Te atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.20 Å) Sb–Te bond lengths. In the second Sb site, Sb is bonded to six Te atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three equivalent Sb atoms. In the second Te site, Te is bonded to six Sb atoms to form edge-sharing TeSb6 octahedra. In the third Te site, Te is bonded in a 3-coordinate geometry to three equivalent Sb atoms.
DOI: 10.17188/1300688
title: Materials Data on Na3FePCO7 (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: 10.17188/1300689
title: Materials Data on Li3VPCO7 (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: 10.17188/1300690
title: Materials Data on Li3NiPCO7 (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: 10.17188/1300691
title: Materials Data on Mn5Te3O16 (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: 10.17188/1300692
title: Materials Data on Li3CrPCO7 (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: 10.17188/1300693
title: Materials Data on Li2CrFeO4 (SG:119) 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: 10.17188/1300694
title: Materials Data on Li2Cr3SnO8 (SG:160) 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: 10.17188/1300695
title: Materials Data on Li7Cr5O12 (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: 10.17188/1300696
title: Materials Data on Li3V6O16 (SG: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: 10.17188/1300697
title: Materials Data on LiTiV3O10 (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: 10.17188/1300698
title: Materials Data on Li4Fe3CoO8 (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: 10.17188/1300699
title: Materials Data on LiFeO3 (SG:52) 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: 10.17188/1300700
title: Materials Data on LiNiSnO4 (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: 10.17188/1300701
title: Materials Data on LiVO2 (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: 10.17188/1300702
title: Materials Data on Li2TiVO4 (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: 10.17188/1300704
title: Materials Data on Li7Fe5O12 (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: 10.17188/1300705
title: Materials Data on Li5V3Cr2O10 (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: 10.17188/1300706
title: Materials Data on Li5Cr2Ni3O10 (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: 10.17188/1300707
title: Materials Data on Li3Fe3O8 (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: 10.17188/1300708
title: Materials Data on Li3Fe3O8 (SG:44) 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: 10.17188/1300709
title: Materials Data on Li4TiMn3O8 (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: 10.17188/1300710
title: Materials Data on Li5Mn3(PO4)4 (SG: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: 10.17188/1300711
title: Materials Data on CaMnO2 by Materials Project

description: CaMnO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with eight equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CaO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ca–O bond distances ranging from 2.32–2.60 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with eight equivalent CaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four equivalent MnO6 octahedra, and faces with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Mn–O bond distances ranging from 2.24–2.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ca2+ and three equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ca2+ and three equivalent Mn2+ atoms.
DOI: 10.17188/1300712
title: Materials Data on CaMn2O4 by Materials Project

description: CaMn2O4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.65 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.64 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.70 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.29 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.92–2.28 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.70 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+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Mn3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and three Mn3+ atoms to form distorted edge-sharing OCa2Mn3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Ca2+ and three Mn3+ atoms to form distorted edge-sharing OCa2Mn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Mn3+ atoms.
DOI: 10.17188/1300713
title: Materials Data on Li2VCr2O6 (SG:64) 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: 10.17188/1300714
title: Materials Data on Mn2Co5O12 by Materials Project

description: Mn2Co5O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra and edges with five CoO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is two shorter (1.89 Å) and four longer (1.94 Å) Mn–O bond length. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra and edges with eight CoO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.89–2.00 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two MnO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Co–O bond distances ranging from 1.81–2.38 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There is four shorter (1.90 Å) and two longer (1.96 Å) Co–O bond length. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn7+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn7+ and three Co2+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Mn7+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn7+ and three Co2+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to one Mn7+ and two Co2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn7+ and three Co2+ atoms.
DOI: 10.17188/1300715
title: Materials Data on Li5Ni7O12 (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: 10.17188/1300716
title: Materials Data on Li5Mn3V2O10 (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: 10.17188/1300717
title: Materials Data on LiVCuO4 (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: 10.17188/1300718
title: Materials Data on Li2MgMn3O8 (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: 10.17188/1300719
title: Materials Data on LiCr3(FeO4)2 (SG:160) 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: 10.17188/1300720
title: Materials Data on LiVNiO4 (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: 10.17188/1300721
title: Materials Data on Mn5Cr2O12 (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: 10.17188/1300722
title: Materials Data on Li3Mn(PO4)2 (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