cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308462
title: Materials Data on CrO (SG:84) 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: 10.17188/1308463
title: Materials Data on Fe3S4 by Materials Project

description: Fe3S4 is Hausmannite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six FeS6 octahedra. There are four shorter (2.33 Å) and two longer (2.34 Å) Fe–S bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.29 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four S2- atoms to form corner-sharing FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are one shorter (2.15 Å) and three longer (2.17 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Fe+2.67+ atoms to form a mixture of distorted corner and edge-sharing SFe4 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms.
DOI: 10.17188/1308464
title: Materials Data on LiFeF4 (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: 10.17188/1308465
title: Materials Data on Li3Mn4(BO3)4 (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: 10.17188/1308468
title: Materials Data on Li2Mn3(BO3)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: 10.17188/1308469
title: Materials Data on Li2Fe3P4(HO4)4 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1308470
title: Materials Data on Fe3S4 by Materials Project

description: Fe3S4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe3S4 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–S bond distances ranging from 2.17–2.34 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Fe–S bond distances ranging from 2.20–2.42 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–S bond distances ranging from 2.21–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Fe+2.67+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.67+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.67+ atoms.
DOI: 10.17188/1308471
title: Materials Data on CoS2 by Materials Project

description: CoS2 is Pyrite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co4+ is bonded to six equivalent S2- atoms to form corner-sharing CoS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Co–S bond distances ranging from 2.28–2.33 Å. S2- is bonded in a 4-coordinate geometry to three equivalent Co4+ and one S2- atom. The S–S bond length is 2.14 Å.
DOI: 10.17188/1308472
title: Materials Data on Cu2S (SG:194) 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: 10.17188/1308474
title: Materials Data on Mn4O7F (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: 10.17188/1308475
title: Materials Data on Mn3O5F (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: 10.17188/1308476
title: Materials Data on Ti3Mn2Co(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: 10.17188/1308477
title: Materials Data on NiS2 by Materials Project

description: NiS2 is Marcasite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six equivalent SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Ni–S bond distances ranging from 2.32–2.40 Å. S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra, corners with thirteen equivalent SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 69–75°. The S–S bond length is 2.14 Å.
DOI: 10.17188/1308478
title: Materials Data on Li3Mn4(BO3)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: 10.17188/1308479
title: Materials Data on MnOF (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: 10.17188/1308480
title: Materials Data on LiMn3(BO3)3 (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: 10.17188/1308481
title: Materials Data on Li3Mn4(BO3)4 (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: 10.17188/1308482
title: Materials Data on Li5Mn6(BO3)6 (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: 10.17188/1308483
title: Materials Data on Na3MnO3 (SG:136) 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: 10.17188/1308484
title: Materials Data on LiMnP3HO10 (SG:29) 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: 10.17188/1308485
title: Materials Data on Li2V3P4(HO4)4 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1308486
title: Materials Data on LiMn2(BO3)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: 10.17188/1308487
title: Materials Data on Co6O7F5 (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: 10.6084/m9.figshare.13662425
title: Development and validation of a Cone Beam Computed Tomography based index for evaluating surgical site prior to sinus lift procedures

description: Development and validation of a Cone Beam Computed Tomography based index for evaluating surgical site prior to sinus lift procedures
DOI: 10.6084/m9.figshare.13662425.v1
title: Development and validation of a Cone Beam Computed Tomography based index for evaluating surgical site prior to sinus lift procedures

description: Development and validation of a Cone Beam Computed Tomography based index for evaluating surgical site prior to sinus lift procedures
DOI: 10.17188/1308488
title: Materials Data on Li3Fe4O3F5 by Materials Project

description: LiFeO2LiFeF2LiOF(FeF)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one LiOF cluster; one FeF ribbon oriented in the (1, 1, 1) direction; one LiFeF2 ribbon oriented in the (1, 1, 1) direction; and one LiFeO2 ribbon oriented in the (1, 1, 1) direction. In the LiOF cluster, Li1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The Li–O bond length is 1.40 Å. The Li–F bond length is 1.47 Å. O2- is bonded in a single-bond geometry to one Li1+ atom. F1- is bonded in a single-bond geometry to one Li1+ atom. In the FeF ribbon, there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.54 Å) and one longer (1.75 Å) Fe–F bond length. In the second Fe2+ site, Fe2+ is bonded in a distorted bent 150 degrees geometry to two F1- atoms. There is one shorter (1.42 Å) and one longer (1.61 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Fe2+ atoms. In the LiFeF2 ribbon, Li1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (1.61 Å) and one longer (1.67 Å) Li–F bond length. Fe2+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.47 Å) and one longer (1.48 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Fe2+ atom. In the LiFeO2 ribbon, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.67 Å) Li–O bond length. Fe2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.42 Å) and one longer (1.43 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Fe2+ atom.
DOI: 10.17188/1308489
title: Materials Data on Li4V3Cr3O12 (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: 10.17188/1308492
title: Materials Data on Li4Mn7(PO4)6 (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: 10.17188/1308493
title: Materials Data on Fe4S5 by Materials Project

description: Fe4S5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe4S5 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.19 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.19 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.17 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.19 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.13–2.18 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.19 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.17 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Fe+2.50+ atoms. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the eighth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.50+ atoms.
DOI: 10.17188/1308494
title: Materials Data on Co3OF5 (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: 10.17188/1308495
title: Materials Data on LiMnP2O7 (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: 10.17188/1308496
title: Materials Data on Ni3S2 by Materials Project

description: Ni3S2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to five S2- atoms to form a mixture of edge, face, and corner-sharing NiS5 square pyramids. There are one shorter (2.24 Å) and four longer (2.39 Å) Ni–S bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded to five S2- atoms to form a mixture of distorted edge, face, and corner-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.30–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Ni+1.33+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Ni+1.33+ atoms.
DOI: 10.17188/1308497
title: Materials Data on V(SO4)2 (SG:61) 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: 10.17188/1308498
title: Materials Data on Co6O7F5 (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: 10.17188/1308499
title: Materials Data on Ti3Co2Ni(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: 10.17188/1308500
title: Materials Data on Fe10O9F11 (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: 10.17188/1308501
title: Materials Data on Li2FeF4 (SG:91) 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: 10.17188/1308502
title: Materials Data on Li2VCr2O6 (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: 10.17188/1308503
title: Materials Data on LiMn(PO3)4 (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: 10.17188/1308504
title: Materials Data on Mn12O5F19 (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: 10.17188/1308505
title: Materials Data on LiMn3(BO3)3 (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: 10.17188/1308506
title: Materials Data on LiMn3(BO3)3 (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: 10.17188/1308507
title: Materials Data on Fe10O9F11 (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: 10.17188/1308508
title: Materials Data on CuS2 by Materials Project

description: CuS2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one CuS2 sheet oriented in the (0, 0, 1) direction. Cu3+ is bonded to four equivalent S+1.50- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.27 Å. S+1.50- is bonded in a water-like geometry to two equivalent Cu3+ atoms.
DOI: 10.17188/1308509
title: Materials Data on LiV6O7F5 (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