cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1294745
title: Materials Data on K2AgSb by Materials Project

description: K2AgSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.61–3.74 Å. Ag1+ is bonded in a distorted linear geometry to two equivalent Sb3- atoms. Both Ag–Sb bond lengths are 2.73 Å. Sb3- is bonded in a 10-coordinate geometry to eight equivalent K1+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1294746
title: Materials Data on K2LiVPO6 (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: 10.17188/1294747
title: Materials Data on RbLiV(PO4)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: 10.17188/1294748
title: Materials Data on Mn2OF4 (SG:36) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1294749
title: Materials Data on Li4Fe3TeO8 (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: 10.17188/1294750
title: Materials Data on Mn2OF2 (SG:9) 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: 10.17188/1294751
title: Materials Data on Li3Mn2F9 (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: 10.17188/1294752
title: Materials Data on LiMn3OF5 (SG:9) 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: 10.17188/1294754
title: Materials Data on VOF (SG:59) 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: 10.17188/1294755
title: Materials Data on KLi2MnPCO7 (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: 10.17188/1294756
title: Materials Data on Li5Cr3NiO8 (SG:36) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1294757
title: Materials Data on VOF2 (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: 10.17188/1294758
title: Materials Data on KLiMnP3HO10 (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: 10.17188/1294759
title: Materials Data on LiMnF6 (SG:148) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1294760
title: Materials Data on VO2F (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: 10.17188/1294761
title: Materials Data on LiNiOF2 (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: 10.17188/1294762
title: Materials Data on LiMn2F5 (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: 10.17188/1294765
title: Materials Data on Li5MnOF5 (SG:156) 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: 10.17188/1294766
title: Materials Data on Li4Co3Ni3(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: 10.17188/1294767
title: Materials Data on VOF (SG:70) 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: 10.17188/1294768
title: Materials Data on Li7Mn(OF)3 (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: 10.17188/1294770
title: Materials Data on Li2VF4 (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: 10.17188/1294771
title: Materials Data on V3(OF)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: 10.17188/1294772
title: Materials Data on Fe12O13 by Materials Project

description: Fe12O13 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 2.09–2.23 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Fe–O bond distances ranging from 2.11–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.17+ atoms to form OFe5 square pyramids that share corners with three equivalent OFe6 octahedra, corners with six equivalent OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–12°. In the second O2- site, O2- is bonded to six Fe+2.17+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three equivalent OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six equivalent OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the third O2- site, O2- is bonded to six equivalent Fe+2.17+ atoms to form OFe6 octahedra that share corners with six equivalent OFe6 octahedra, edges with six equivalent OFe6 octahedra, and edges with six equivalent OFe5 square pyramids. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1294773
title: Materials Data on V2O3F (SG:33) 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: 10.17188/1294774
title: Materials Data on Na5Mn7O16 by Materials Project

description: Na5Mn7O16 is Spinel-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are three shorter (2.17 Å) and one longer (2.19 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Na–O bond distances ranging from 2.17–2.25 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.29 Å) and two longer (2.38 Å) Na–O bond lengths. There are four inequivalent Mn+3.86+ sites. In the first Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.04 Å. In the second Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with four equivalent MnO6 octahedra. There is four shorter (1.92 Å) and two longer (2.01 Å) Mn–O bond length. In the third Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There is two shorter (1.96 Å) and four longer (1.98 Å) Mn–O bond length. In the fourth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.03 Å) and two longer (2.22 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.86+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.86+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.86+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two equivalent Mn+3.86+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with six ONaMn3 tetrahedra, corners with five ONaMn3 trigonal pyramids, and edges with two equivalent ONa2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Na1+ and two Mn+3.86+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with three ONaMn3 tetrahedra, corners with eight ONaMn3 trigonal pyramids, and edges with two ONa2Mn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.86+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra.
DOI: 10.17188/1294775
title: Materials Data on Ti3Fe3(SbO8)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: 10.17188/1294776
title: Materials Data on Fe10O11 (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: 10.17188/1294777
title: Materials Data on LiVSi4(HO6)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: 10.17188/1294778
title: Materials Data on LiMn5O5F (SG:156) 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: 10.17188/1294779
title: Materials Data on V3(OF3)2 by Materials Project

description: V3(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. Both V–O bond lengths are 2.06 Å. There is two shorter (1.96 Å) and two longer (1.98 Å) V–F bond length. In the second V+3.33+ site, V+3.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is one shorter (1.85 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.97–2.02 Å. O2- is bonded in a distorted trigonal planar geometry to three V+3.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+3.33+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two V+3.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.33+ atoms.
DOI: 10.17188/1294780
title: Materials Data on Li6MnO3F2 (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: 10.17188/1294781
title: Materials Data on V6O7F5 (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: 10.17188/1294783
title: Materials Data on LiMnF3 (SG:148) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1294784
title: Materials Data on FePO4 (SG:82) 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: 10.17188/1294785
title: Materials Data on LiNbTe2WO12 (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: 10.17188/1294786
title: Materials Data on Li2FeSiO4 by Materials Project

description: Li2FeSiO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.35 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four FeO4 tetrahedra. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four FeO4 tetrahedra. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one Si4+ atom.
DOI: 10.17188/1294788
title: Materials Data on Li7Mn(OF)3 (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: 10.17188/1294790
title: Materials Data on CrPO4 by Materials Project

description: CrPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one P5+ atom.
DOI: 10.17188/1294792
title: Materials Data on Na2(NiO2)5 (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