cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1294565
title: Materials Data on NaMn8O16 (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: 10.17188/1294566
title: Materials Data on Mn12O17F7 (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: 10.17188/1294567
title: Materials Data on Mn6O5F7 (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: 10.17188/1294569
title: Materials Data on NaV5O10 (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: 10.17188/1294571
title: Materials Data on NiP4O11 (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: 10.17188/1294572
title: Materials Data on Li9V3P8O29 (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: 10.17188/1294573
title: Materials Data on Li6Co11(OF12)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: 10.17188/1294574
title: Materials Data on Na2CrO4 (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: 10.17188/1294575
title: Materials Data on Na9Fe3P8O29 (SG:165) 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: 10.17188/1294576
title: Materials Data on Li3V2OF7 (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: 10.17188/1294577
title: Materials Data on Li2VO3F (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: 10.17188/1294578
title: Materials Data on Mn12O7F17 (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: 10.17188/1294579
title: Materials Data on LiVOF4 (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: 10.17188/1294580
title: Materials Data on LiVOF3 (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: 10.17188/1294581
title: Materials Data on K2AgAs by Materials Project

description: K2AgAs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are a spread of K–As bond distances ranging from 3.44–3.62 Å. Ag1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ag–As bond lengths are 2.57 Å. As3- is bonded in a 10-coordinate geometry to eight equivalent K1+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1294582
title: Materials Data on NaFe5O8 (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: 10.17188/1294597
title: Materials Data on Li2V3O3F5 by Materials Project

description: Li2V3O3F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with nine VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. The Li–O bond length is 1.97 Å. There are a spread of Li–F bond distances ranging from 1.96–1.99 Å. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with nine VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There is one shorter (1.94 Å) and one longer (1.99 Å) Li–O bond length. There is one shorter (1.96 Å) and one longer (2.00 Å) Li–F bond length. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with six LiOF3 tetrahedra and edges with four VO3F3 octahedra. There is one shorter (1.89 Å) and two longer (2.03 Å) V–O bond length. There are one shorter (2.09 Å) and two longer (2.12 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with six LiOF3 tetrahedra and edges with four VO3F3 octahedra. There is one shorter (1.89 Å) and two longer (2.05 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.07–2.11 Å. In the third V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with six LiOF3 tetrahedra and edges with four VO3F3 octahedra. There is one shorter (1.98 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.01–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three V3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms.
DOI: 10.17188/1294598
title: Materials Data on Li2VOF5 (SG:7) 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: 10.17188/1294599
title: Materials Data on Li3Co3OF7 (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: 10.17188/1294600
title: Materials Data on LiV2OF7 (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: 10.17188/1294601
title: Materials Data on Li3V(FeO3)2 (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: 10.17188/1294602
title: Materials Data on NaV3O8 (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: 10.17188/1294603
title: Materials Data on Li4Fe3CoO8 (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: 10.17188/1294604
title: Materials Data on Li3V4O11F (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: 10.17188/1294605
title: Materials Data on Co4OF11 (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: 10.17188/1294606
title: Materials Data on Li7VO5F (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: 10.17188/1294607
title: Materials Data on LiVOF4 (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: 10.17188/1294608
title: Materials Data on Li2VO3F (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: 10.17188/1294609
title: Materials Data on Mn12O7F17 (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: 10.17188/1294610
title: Materials Data on Li7VO5F (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: 10.17188/1294611
title: Materials Data on LiCoOF (SG:129) 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: 10.17188/1294612
title: Materials Data on LiV3(OF2)4 (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: 10.17188/1294613
title: Materials Data on Li5VO4F (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: 10.17188/1294614
title: Materials Data on Li2V(OF)2 (SG:13) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1294615
title: Materials Data on CrOF (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: 10.17188/1294616
title: Materials Data on LiV2OF5 (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: 10.17188/1294617
title: Materials Data on Cr2OF2 (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: 10.17188/1294618
title: Materials Data on LiCo2OF3 (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: 10.17188/1294619
title: Materials Data on Li4VO4F (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: 10.17188/1294620
title: Materials Data on Li2V2O5F2 by Materials Project

description: Li2V2O5F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form distorted LiO2F2 tetrahedra that share corners with five VO4F trigonal bipyramids. There are one shorter (2.02 Å) and one longer (2.08 Å) Li–O bond lengths. There is one shorter (1.89 Å) and one longer (2.03 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.03–2.35 Å. The Li–F bond length is 1.99 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- and one F1- atom to form distorted VO4F trigonal bipyramids that share a cornercorner with one LiO2F2 tetrahedra, a cornercorner with one VO4F trigonal bipyramid, and an edgeedge with one VO4F trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.64–1.94 Å. The V–F bond length is 1.94 Å. In the second V5+ site, V5+ is bonded to four O2- and one F1- atom to form VO4F trigonal bipyramids that share corners with four equivalent LiO2F2 tetrahedra, a cornercorner with one VO4F trigonal bipyramid, and an edgeedge with one VO4F trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–1.98 Å. The V–F bond length is 1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one V5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V5+ atom.
DOI: 10.17188/1294621
title: Materials Data on LiCo5O5F by Materials Project

description: LiCo5O5F is Stannite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with six equivalent LiOF3 tetrahedra and corners with six CoO4 tetrahedra. The Li–O bond length is 1.88 Å. All Li–F bond lengths are 2.04 Å. There are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.05 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.04 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.05 Å) Co–O bond lengths. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LiOF3 tetrahedra and corners with nine CoO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.04 Å) Co–O bond lengths. In the fifth Co2+ site, Co2+ is bonded to three equivalent O2- and one F1- atom to form CoO3F tetrahedra that share corners with three equivalent LiOF3 tetrahedra and corners with nine CoO4 tetrahedra. All Co–O bond lengths are 1.98 Å. The Co–F bond length is 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co2+ atoms to form corner-sharing OCo4 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Co2+ atoms to form OLiCo3 tetrahedra that share corners with three equivalent FLi3Co tetrahedra and corners with nine OCo4 tetrahedra. In the third O2- site, O2- is bonded to four Co2+ atoms to form OCo4 tetrahedra that share corners with three equivalent FLi3Co tetrahedra and corners with nine OCo4 tetrahedra. In the fourth O2- site, O2- is bonded to four Co2+ atoms to form corner-sharing OCo4 tetrahedra. In the fifth O2- site, O2- is bonded to four Co2+ atoms to form corner-sharing OCo4 tetrahedra. F1- is bonded to three equivalent Li1+ and one Co2+ atom to form FLi3Co tetrahedra that share corners with six OCo4 tetrahedra and corners with six equivalent FLi3Co tetrahedra.
DOI: 10.17188/1294622
title: Materials Data on Li2VF4 (SG:65) 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: 10.17188/1294623
title: Materials Data on Ca3MnO4 (SG:65) 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: 10.17188/1294624
title: Materials Data on VOF3 (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: 10.17188/1294625
title: Materials Data on LiV(OF)2 (SG:13) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1294626
title: Materials Data on Li2MnO2F (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: 10.17188/1294627
title: Materials Data on Li3VO3F2 (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: 10.17188/1294628
title: Materials Data on VO2F (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